----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:23:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.067450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.321354909999999 Atomic positions (fractional): *1 O 0.88731782475354 0.75000000000000 0.38177857615211 15.999 2 O 0.38731782475354 0.75000000000000 0.11822142384789 15.999 3 O 0.61268217524646 0.25000000000000 0.88177857615211 15.999 4 O 0.11268217524646 0.25000000000000 0.61822142384789 15.999 *5 O 0.54221091917931 0.36218026126173 0.43105198790324 15.999 6 O 0.04221091917931 0.13781973873827 0.06894801209676 15.999 7 O 0.95778908082069 0.63781973873827 0.93105198790324 15.999 8 O 0.45778908082069 0.86218026126173 0.56894801209676 15.999 9 O 0.45778908082069 0.63781973873827 0.56894801209676 15.999 10 O 0.95778908082069 0.86218026126173 0.93105198790324 15.999 11 O 0.04221091917931 0.36218026126173 0.06894801209676 15.999 12 O 0.54221091917931 0.13781973873827 0.43105198790324 15.999 *13 O 0.74200869480091 0.51263458346511 0.26438493760207 15.999 14 O 0.24200869480091 0.98736541653489 0.23561506239793 15.999 15 O 0.75799130519909 0.48736541653489 0.76438493760207 15.999 16 O 0.25799130519910 0.01263458346511 0.73561506239793 15.999 17 O 0.74200869480091 0.98736541653489 0.26438493760207 15.999 18 O 0.24200869480091 0.51263458346511 0.23561506239793 15.999 19 O 0.75799130519909 0.01263458346511 0.76438493760207 15.999 20 O 0.25799130519910 0.48736541653489 0.73561506239793 15.999 *21 Ba 0.99510224134948 0.10993028330909 0.48224320968250 137.327 22 Ba 0.49510224134948 0.39006971669091 0.01775679031750 137.327 23 Ba 0.50489775865052 0.89006971669091 0.98224320968250 137.327 24 Ba 0.00489775865052 0.60993028330909 0.51775679031750 137.327 25 Ba 0.00489775865052 0.89006971669091 0.51775679031750 137.327 26 Ba 0.50489775865052 0.60993028330909 0.98224320968250 137.327 27 Ba 0.49510224134948 0.10993028330909 0.01775679031750 137.327 28 Ba 0.99510224134948 0.39006971669091 0.48224320968250 137.327 *29 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 30 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 31 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 32 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 *33 Tl 0.47547570404141 0.25000000000000 0.55586216826501 204.383 34 Tl 0.97547570404141 0.25000000000000 0.94413783173499 204.383 35 Tl 0.02452429595859 0.75000000000000 0.05586216826501 204.383 36 Tl 0.52452429595859 0.75000000000000 0.44413783173499 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.067450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.321354909999999 Atomic positions (fractional): *1 O 0.88731782475354 0.75000000000000 0.38177857615211 15.999 > 1 2 O 0.38731782475354 0.75000000000000 0.11822142384789 15.999 > 2 3 O 0.61268217524646 0.25000000000000 0.88177857615211 15.999 > 3 4 O 0.11268217524646 0.25000000000000 0.61822142384789 15.999 > 4 *5 O 0.54221091917931 0.36218026126173 0.43105198790324 15.999 > 5 6 O 0.04221091917931 0.13781973873827 0.06894801209676 15.999 > 6 7 O 0.95778908082069 0.63781973873827 0.93105198790324 15.999 > 7 8 O 0.45778908082069 0.86218026126173 0.56894801209676 15.999 > 8 9 O 0.45778908082069 0.63781973873827 0.56894801209676 15.999 > 9 10 O 0.95778908082069 0.86218026126173 0.93105198790324 15.999 > 10 11 O 0.04221091917931 0.36218026126173 0.06894801209676 15.999 > 11 12 O 0.54221091917931 0.13781973873827 0.43105198790324 15.999 > 12 *13 O 0.74200869480091 0.51263458346511 0.26438493760207 15.999 > 13 14 O 0.24200869480091 0.98736541653489 0.23561506239793 15.999 > 14 15 O 0.75799130519909 0.48736541653489 0.76438493760207 15.999 > 15 16 O 0.25799130519910 0.01263458346511 0.73561506239793 15.999 > 16 17 O 0.74200869480091 0.98736541653489 0.26438493760207 15.999 > 17 18 O 0.24200869480091 0.51263458346511 0.23561506239793 15.999 > 18 19 O 0.75799130519909 0.01263458346511 0.76438493760207 15.999 > 19 20 O 0.25799130519910 0.48736541653489 0.73561506239793 15.999 > 20 *21 Ba 0.99510224134948 0.10993028330909 0.48224320968250 137.327 > 21 22 Ba 0.49510224134948 0.39006971669091 0.01775679031750 137.327 > 22 23 Ba 0.50489775865052 0.89006971669091 0.98224320968250 137.327 > 23 24 Ba 0.00489775865052 0.60993028330909 0.51775679031750 137.327 > 24 25 Ba 0.00489775865052 0.89006971669091 0.51775679031750 137.327 > 25 26 Ba 0.50489775865052 0.60993028330909 0.98224320968250 137.327 > 26 27 Ba 0.49510224134948 0.10993028330909 0.01775679031750 137.327 > 27 28 Ba 0.99510224134948 0.39006971669091 0.48224320968250 137.327 > 28 *29 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 29 30 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 30 31 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 31 32 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 32 *33 Tl 0.47547570404141 0.25000000000000 0.55586216826501 204.383 > 33 34 Tl 0.97547570404141 0.25000000000000 0.94413783173499 204.383 > 34 35 Tl 0.02452429595859 0.75000000000000 0.05586216826501 204.383 > 35 36 Tl 0.52452429595859 0.75000000000000 0.44413783173499 204.383 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.134901080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.642709819999999 Atomic positions (fractional): *1 O 0.44365891237677 0.75000000000000 0.19088928807606 15.999 > 1 2 O 0.94365891237677 0.75000000000000 0.19088928807606 15.999 > 1 3 O 0.44365891237677 0.75000000000000 0.69088928807606 15.999 > 1 4 O 0.94365891237677 0.75000000000000 0.69088928807606 15.999 > 1 5 O 0.19365891237677 0.75000000000000 0.05911071192394 15.999 > 2 6 O 0.69365891237677 0.75000000000000 0.05911071192394 15.999 > 2 7 O 0.19365891237677 0.75000000000000 0.55911071192394 15.999 > 2 8 O 0.69365891237677 0.75000000000000 0.55911071192394 15.999 > 2 9 O 0.30634108762323 0.25000000000000 0.44088928807606 15.999 > 3 10 O 0.80634108762323 0.25000000000000 0.44088928807606 15.999 > 3 11 O 0.30634108762323 0.25000000000000 0.94088928807606 15.999 > 3 12 O 0.80634108762323 0.25000000000000 0.94088928807606 15.999 > 3 13 O 0.05634108762323 0.25000000000000 0.30911071192394 15.999 > 4 14 O 0.55634108762323 0.25000000000000 0.30911071192394 15.999 > 4 15 O 0.05634108762323 0.25000000000000 0.80911071192394 15.999 > 4 16 O 0.55634108762323 0.25000000000000 0.80911071192394 15.999 > 4 *17 O 0.27110545958965 0.36218026126173 0.21552599395162 15.999 > 5 18 O 0.77110545958965 0.36218026126173 0.21552599395162 15.999 > 5 19 O 0.27110545958965 0.36218026126173 0.71552599395162 15.999 > 5 20 O 0.77110545958965 0.36218026126173 0.71552599395162 15.999 > 5 21 O 0.02110545958965 0.13781973873827 0.03447400604838 15.999 > 6 22 O 0.52110545958965 0.13781973873827 0.03447400604838 15.999 > 6 23 O 0.02110545958965 0.13781973873827 0.53447400604838 15.999 > 6 24 O 0.52110545958965 0.13781973873827 0.53447400604838 15.999 > 6 25 O 0.47889454041035 0.63781973873827 0.46552599395162 15.999 > 7 26 O 0.97889454041035 0.63781973873827 0.46552599395162 15.999 > 7 27 O 0.47889454041035 0.63781973873827 0.96552599395162 15.999 > 7 28 O 0.97889454041035 0.63781973873827 0.96552599395162 15.999 > 7 29 O 0.22889454041035 0.86218026126173 0.28447400604838 15.999 > 8 30 O 0.72889454041035 0.86218026126173 0.28447400604838 15.999 > 8 31 O 0.22889454041035 0.86218026126173 0.78447400604838 15.999 > 8 32 O 0.72889454041035 0.86218026126173 0.78447400604838 15.999 > 8 33 O 0.22889454041035 0.63781973873827 0.28447400604838 15.999 > 9 34 O 0.72889454041035 0.63781973873827 0.28447400604838 15.999 > 9 35 O 0.22889454041035 0.63781973873827 0.78447400604838 15.999 > 9 36 O 0.72889454041035 0.63781973873827 0.78447400604838 15.999 > 9 37 O 0.47889454041035 0.86218026126173 0.46552599395162 15.999 > 10 38 O 0.97889454041035 0.86218026126173 0.46552599395162 15.999 > 10 39 O 0.47889454041035 0.86218026126173 0.96552599395162 15.999 > 10 40 O 0.97889454041035 0.86218026126173 0.96552599395162 15.999 > 10 41 O 0.02110545958965 0.36218026126173 0.03447400604838 15.999 > 11 42 O 0.52110545958965 0.36218026126173 0.03447400604838 15.999 > 11 43 O 0.02110545958965 0.36218026126173 0.53447400604838 15.999 > 11 44 O 0.52110545958965 0.36218026126173 0.53447400604838 15.999 > 11 45 O 0.27110545958965 0.13781973873827 0.21552599395162 15.999 > 12 46 O 0.77110545958965 0.13781973873827 0.21552599395162 15.999 > 12 47 O 0.27110545958965 0.13781973873827 0.71552599395162 15.999 > 12 48 O 0.77110545958965 0.13781973873827 0.71552599395162 15.999 > 12 *49 O 0.37100434740045 0.51263458346511 0.13219246880103 15.999 > 13 50 O 0.87100434740045 0.51263458346511 0.13219246880103 15.999 > 13 51 O 0.37100434740045 0.51263458346511 0.63219246880103 15.999 > 13 52 O 0.87100434740045 0.51263458346511 0.63219246880103 15.999 > 13 53 O 0.12100434740045 0.98736541653489 0.11780753119897 15.999 > 14 54 O 0.62100434740045 0.98736541653489 0.11780753119897 15.999 > 14 55 O 0.12100434740045 0.98736541653489 0.61780753119897 15.999 > 14 56 O 0.62100434740045 0.98736541653489 0.61780753119897 15.999 > 14 57 O 0.37899565259955 0.48736541653489 0.38219246880103 15.999 > 15 58 O 0.87899565259955 0.48736541653489 0.38219246880103 15.999 > 15 59 O 0.37899565259955 0.48736541653489 0.88219246880103 15.999 > 15 60 O 0.87899565259955 0.48736541653489 0.88219246880103 15.999 > 15 61 O 0.12899565259955 0.01263458346511 0.36780753119897 15.999 > 16 62 O 0.62899565259955 0.01263458346511 0.36780753119897 15.999 > 16 63 O 0.12899565259955 0.01263458346511 0.86780753119897 15.999 > 16 64 O 0.62899565259955 0.01263458346511 0.86780753119897 15.999 > 16 65 O 0.37100434740045 0.98736541653489 0.13219246880103 15.999 > 17 66 O 0.87100434740045 0.98736541653489 0.13219246880103 15.999 > 17 67 O 0.37100434740045 0.98736541653489 0.63219246880103 15.999 > 17 68 O 0.87100434740045 0.98736541653489 0.63219246880103 15.999 > 17 69 O 0.12100434740045 0.51263458346511 0.11780753119897 15.999 > 18 70 O 0.62100434740045 0.51263458346511 0.11780753119897 15.999 > 18 71 O 0.12100434740045 0.51263458346511 0.61780753119897 15.999 > 18 72 O 0.62100434740045 0.51263458346511 0.61780753119897 15.999 > 18 73 O 0.37899565259955 0.01263458346511 0.38219246880103 15.999 > 19 74 O 0.87899565259955 0.01263458346511 0.38219246880103 15.999 > 19 75 O 0.37899565259955 0.01263458346511 0.88219246880103 15.999 > 19 76 O 0.87899565259955 0.01263458346511 0.88219246880103 15.999 > 19 77 O 0.12899565259955 0.48736541653489 0.36780753119897 15.999 > 20 78 O 0.62899565259955 0.48736541653489 0.36780753119897 15.999 > 20 79 O 0.12899565259955 0.48736541653489 0.86780753119897 15.999 > 20 80 O 0.62899565259955 0.48736541653489 0.86780753119897 15.999 > 20 *81 Ba 0.49755112067474 0.10993028330909 0.24112160484125 137.327 > 21 82 Ba 0.99755112067474 0.10993028330909 0.24112160484125 137.327 > 21 83 Ba 0.49755112067474 0.10993028330909 0.74112160484125 137.327 > 21 84 Ba 0.99755112067474 0.10993028330909 0.74112160484125 137.327 > 21 85 Ba 0.24755112067474 0.39006971669091 0.00887839515875 137.327 > 22 86 Ba 0.74755112067474 0.39006971669091 0.00887839515875 137.327 > 22 87 Ba 0.24755112067474 0.39006971669091 0.50887839515875 137.327 > 22 88 Ba 0.74755112067474 0.39006971669091 0.50887839515875 137.327 > 22 89 Ba 0.25244887932526 0.89006971669091 0.49112160484125 137.327 > 23 90 Ba 0.75244887932526 0.89006971669091 0.49112160484125 137.327 > 23 91 Ba 0.25244887932526 0.89006971669091 0.99112160484125 137.327 > 23 92 Ba 0.75244887932526 0.89006971669091 0.99112160484125 137.327 > 23 93 Ba 0.00244887932526 0.60993028330909 0.25887839515875 137.327 > 24 94 Ba 0.50244887932526 0.60993028330909 0.25887839515875 137.327 > 24 95 Ba 0.00244887932526 0.60993028330909 0.75887839515875 137.327 > 24 96 Ba 0.50244887932526 0.60993028330909 0.75887839515875 137.327 > 24 97 Ba 0.00244887932526 0.89006971669091 0.25887839515875 137.327 > 25 98 Ba 0.50244887932526 0.89006971669091 0.25887839515875 137.327 > 25 99 Ba 0.00244887932526 0.89006971669091 0.75887839515875 137.327 > 25 100 Ba 0.50244887932526 0.89006971669091 0.75887839515875 137.327 > 25 101 Ba 0.25244887932526 0.60993028330909 0.49112160484125 137.327 > 26 102 Ba 0.75244887932526 0.60993028330909 0.49112160484125 137.327 > 26 103 Ba 0.25244887932526 0.60993028330909 0.99112160484125 137.327 > 26 104 Ba 0.75244887932526 0.60993028330909 0.99112160484125 137.327 > 26 105 Ba 0.24755112067474 0.10993028330909 0.00887839515875 137.327 > 27 106 Ba 0.74755112067474 0.10993028330909 0.00887839515875 137.327 > 27 107 Ba 0.24755112067474 0.10993028330909 0.50887839515875 137.327 > 27 108 Ba 0.74755112067474 0.10993028330909 0.50887839515875 137.327 > 27 109 Ba 0.49755112067474 0.39006971669091 0.24112160484125 137.327 > 28 110 Ba 0.99755112067474 0.39006971669091 0.24112160484125 137.327 > 28 111 Ba 0.49755112067474 0.39006971669091 0.74112160484125 137.327 > 28 112 Ba 0.99755112067474 0.39006971669091 0.74112160484125 137.327 > 28 *113 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 29 114 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 29 115 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 29 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 29 117 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 30 118 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 30 119 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 30 120 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 30 121 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 31 122 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 31 123 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 31 124 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 31 125 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 32 126 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 32 127 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 32 128 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 32 *129 Tl 0.23773785202070 0.25000000000000 0.27793108413250 204.383 > 33 130 Tl 0.73773785202070 0.25000000000000 0.27793108413250 204.383 > 33 131 Tl 0.23773785202070 0.25000000000000 0.77793108413250 204.383 > 33 132 Tl 0.73773785202070 0.25000000000000 0.77793108413250 204.383 > 33 133 Tl 0.48773785202070 0.25000000000000 0.47206891586750 204.383 > 34 134 Tl 0.98773785202070 0.25000000000000 0.47206891586750 204.383 > 34 135 Tl 0.48773785202070 0.25000000000000 0.97206891586750 204.383 > 34 136 Tl 0.98773785202070 0.25000000000000 0.97206891586750 204.383 > 34 137 Tl 0.01226214797930 0.75000000000000 0.02793108413250 204.383 > 35 138 Tl 0.51226214797930 0.75000000000000 0.02793108413250 204.383 > 35 139 Tl 0.01226214797930 0.75000000000000 0.52793108413250 204.383 > 35 140 Tl 0.51226214797930 0.75000000000000 0.52793108413250 204.383 > 35 141 Tl 0.26226214797930 0.75000000000000 0.22206891586750 204.383 > 36 142 Tl 0.76226214797930 0.75000000000000 0.22206891586750 204.383 > 36 143 Tl 0.26226214797930 0.75000000000000 0.72206891586750 204.383 > 36 144 Tl 0.76226214797930 0.75000000000000 0.72206891586750 204.383 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7169307 0.0000000 0.0000000 0.0000000 6.5902384 0.0000000 0.0000000 0.0000000 5.8520393 -------------------------- Born effective charges -------------------------- 1 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 2 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 3 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 4 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 5 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 6 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 7 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 8 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 9 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 10 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 11 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 12 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 13 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 14 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 15 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 16 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 17 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 18 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 19 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 20 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 21 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 22 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 23 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 24 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 25 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 26 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 27 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 28 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 29 Tl 3.5361898 0.0125294 0.5073108 0.1328608 3.6455706 -0.4900664 0.3942755 0.6021724 3.6313080 30 Tl 3.5361898 -0.0125294 -0.5073108 -0.1328608 3.6455706 -0.4900664 -0.3942755 0.6021724 3.6313080 31 Tl 3.5361898 0.0125294 -0.5073108 0.1328608 3.6455706 0.4900664 -0.3942755 -0.6021724 3.6313080 32 Tl 3.5361898 -0.0125294 0.5073108 -0.1328608 3.6455706 0.4900664 0.3942755 -0.6021724 3.6313080 33 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 34 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 35 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 36 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3058 Number of blocks in projector: 3058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 684 / 684 (1) 172 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 114 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 114 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 378 Use standard eigh solver. Tree of FC basis block matrices: - (3058, 3012), data: False |-- (378, 372), data: True |-- (378, 372), data: True |-- (378, 372), data: True |-- (620, 612), data: False |-- (620, 6), data: (620, 14) @ (14, 6) |-- (120, 114), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (620, 612), data: False |-- (620, 6), data: (620, 14) @ (14, 6) |-- (120, 114), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (684, 672), data: False |-- (684, 12), data: (684, 24) @ (24, 12) |-- (184, 172), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.027 Solver_block: 100 / 560 - Time: 2.144 Solver_block: 200 / 560 - Time: 0.889 Solver_block: 300 / 560 - Time: 0.905 Solver_block: 400 / 560 - Time: 1.814 Solver_block: 500 / 560 - Time: 2.140 Solver_block: 560 / 560 - Time: 1.795 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.264 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3058 Number of blocks in projector: 3058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 684 / 684 (1) 172 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 114 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 114 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 378 Use standard eigh solver. Tree of FC basis block matrices: - (3058, 3012), data: False |-- (378, 372), data: True |-- (378, 372), data: True |-- (378, 372), data: True |-- (620, 612), data: False |-- (620, 6), data: (620, 14) @ (14, 6) |-- (120, 114), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (620, 612), data: False |-- (620, 6), data: (620, 14) @ (14, 6) |-- (120, 114), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (684, 672), data: False |-- (684, 12), data: (684, 24) @ (24, 12) |-- (184, 172), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:24:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:24:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.067450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.321354909999999 Atomic positions (fractional): 1 O 0.88731782475354 0.75000000000000 0.38177857615211 15.999 2 O 0.38731782475354 0.75000000000000 0.11822142384789 15.999 3 O 0.61268217524646 0.25000000000000 0.88177857615211 15.999 4 O 0.11268217524646 0.25000000000000 0.61822142384789 15.999 5 O 0.54221091917931 0.36218026126173 0.43105198790324 15.999 6 O 0.04221091917931 0.13781973873827 0.06894801209676 15.999 7 O 0.95778908082069 0.63781973873827 0.93105198790324 15.999 8 O 0.45778908082069 0.86218026126173 0.56894801209676 15.999 9 O 0.45778908082069 0.63781973873827 0.56894801209676 15.999 10 O 0.95778908082069 0.86218026126173 0.93105198790324 15.999 11 O 0.04221091917931 0.36218026126173 0.06894801209676 15.999 12 O 0.54221091917931 0.13781973873827 0.43105198790324 15.999 13 O 0.74200869480091 0.51263458346511 0.26438493760207 15.999 14 O 0.24200869480091 0.98736541653489 0.23561506239793 15.999 15 O 0.75799130519909 0.48736541653489 0.76438493760207 15.999 16 O 0.25799130519910 0.01263458346511 0.73561506239793 15.999 17 O 0.74200869480091 0.98736541653489 0.26438493760207 15.999 18 O 0.24200869480091 0.51263458346511 0.23561506239793 15.999 19 O 0.75799130519909 0.01263458346511 0.76438493760207 15.999 20 O 0.25799130519910 0.48736541653489 0.73561506239793 15.999 21 Ba 0.99510224134948 0.10993028330909 0.48224320968250 137.327 22 Ba 0.49510224134948 0.39006971669091 0.01775679031750 137.327 23 Ba 0.50489775865052 0.89006971669091 0.98224320968250 137.327 24 Ba 0.00489775865052 0.60993028330909 0.51775679031750 137.327 25 Ba 0.00489775865052 0.89006971669091 0.51775679031750 137.327 26 Ba 0.50489775865052 0.60993028330909 0.98224320968250 137.327 27 Ba 0.49510224134948 0.10993028330909 0.01775679031750 137.327 28 Ba 0.99510224134948 0.39006971669091 0.48224320968250 137.327 29 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 30 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 31 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 32 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 33 Tl 0.47547570404141 0.25000000000000 0.55586216826501 204.383 34 Tl 0.97547570404141 0.25000000000000 0.94413783173499 204.383 35 Tl 0.02452429595859 0.75000000000000 0.05586216826501 204.383 36 Tl 0.52452429595859 0.75000000000000 0.44413783173499 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.134901080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.642709819999999 Atomic positions (fractional): 1 O 0.44365891237677 0.75000000000000 0.19088928807606 15.999 > 1 2 O 0.94365891237677 0.75000000000000 0.19088928807606 15.999 > 1 3 O 0.44365891237677 0.75000000000000 0.69088928807606 15.999 > 1 4 O 0.94365891237677 0.75000000000000 0.69088928807606 15.999 > 1 5 O 0.19365891237677 0.75000000000000 0.05911071192394 15.999 > 5 6 O 0.69365891237677 0.75000000000000 0.05911071192394 15.999 > 5 7 O 0.19365891237677 0.75000000000000 0.55911071192394 15.999 > 5 8 O 0.69365891237677 0.75000000000000 0.55911071192394 15.999 > 5 9 O 0.30634108762323 0.25000000000000 0.44088928807606 15.999 > 9 10 O 0.80634108762323 0.25000000000000 0.44088928807606 15.999 > 9 11 O 0.30634108762323 0.25000000000000 0.94088928807606 15.999 > 9 12 O 0.80634108762323 0.25000000000000 0.94088928807606 15.999 > 9 13 O 0.05634108762323 0.25000000000000 0.30911071192394 15.999 > 13 14 O 0.55634108762323 0.25000000000000 0.30911071192394 15.999 > 13 15 O 0.05634108762323 0.25000000000000 0.80911071192394 15.999 > 13 16 O 0.55634108762323 0.25000000000000 0.80911071192394 15.999 > 13 17 O 0.27110545958965 0.36218026126173 0.21552599395162 15.999 > 17 18 O 0.77110545958965 0.36218026126173 0.21552599395162 15.999 > 17 19 O 0.27110545958965 0.36218026126173 0.71552599395162 15.999 > 17 20 O 0.77110545958965 0.36218026126173 0.71552599395162 15.999 > 17 21 O 0.02110545958965 0.13781973873827 0.03447400604838 15.999 > 21 22 O 0.52110545958965 0.13781973873827 0.03447400604838 15.999 > 21 23 O 0.02110545958965 0.13781973873827 0.53447400604838 15.999 > 21 24 O 0.52110545958965 0.13781973873827 0.53447400604838 15.999 > 21 25 O 0.47889454041035 0.63781973873827 0.46552599395162 15.999 > 25 26 O 0.97889454041035 0.63781973873827 0.46552599395162 15.999 > 25 27 O 0.47889454041035 0.63781973873827 0.96552599395162 15.999 > 25 28 O 0.97889454041035 0.63781973873827 0.96552599395162 15.999 > 25 29 O 0.22889454041035 0.86218026126173 0.28447400604838 15.999 > 29 30 O 0.72889454041035 0.86218026126173 0.28447400604838 15.999 > 29 31 O 0.22889454041035 0.86218026126173 0.78447400604838 15.999 > 29 32 O 0.72889454041035 0.86218026126173 0.78447400604838 15.999 > 29 33 O 0.22889454041035 0.63781973873827 0.28447400604838 15.999 > 33 34 O 0.72889454041035 0.63781973873827 0.28447400604838 15.999 > 33 35 O 0.22889454041035 0.63781973873827 0.78447400604838 15.999 > 33 36 O 0.72889454041035 0.63781973873827 0.78447400604838 15.999 > 33 37 O 0.47889454041035 0.86218026126173 0.46552599395162 15.999 > 37 38 O 0.97889454041035 0.86218026126173 0.46552599395162 15.999 > 37 39 O 0.47889454041035 0.86218026126173 0.96552599395162 15.999 > 37 40 O 0.97889454041035 0.86218026126173 0.96552599395162 15.999 > 37 41 O 0.02110545958965 0.36218026126173 0.03447400604838 15.999 > 41 42 O 0.52110545958965 0.36218026126173 0.03447400604838 15.999 > 41 43 O 0.02110545958965 0.36218026126173 0.53447400604838 15.999 > 41 44 O 0.52110545958965 0.36218026126173 0.53447400604838 15.999 > 41 45 O 0.27110545958965 0.13781973873827 0.21552599395162 15.999 > 45 46 O 0.77110545958965 0.13781973873827 0.21552599395162 15.999 > 45 47 O 0.27110545958965 0.13781973873827 0.71552599395162 15.999 > 45 48 O 0.77110545958965 0.13781973873827 0.71552599395162 15.999 > 45 49 O 0.37100434740045 0.51263458346511 0.13219246880103 15.999 > 49 50 O 0.87100434740045 0.51263458346511 0.13219246880103 15.999 > 49 51 O 0.37100434740045 0.51263458346511 0.63219246880103 15.999 > 49 52 O 0.87100434740045 0.51263458346511 0.63219246880103 15.999 > 49 53 O 0.12100434740045 0.98736541653489 0.11780753119897 15.999 > 53 54 O 0.62100434740045 0.98736541653489 0.11780753119897 15.999 > 53 55 O 0.12100434740045 0.98736541653489 0.61780753119897 15.999 > 53 56 O 0.62100434740045 0.98736541653489 0.61780753119897 15.999 > 53 57 O 0.37899565259955 0.48736541653489 0.38219246880103 15.999 > 57 58 O 0.87899565259955 0.48736541653489 0.38219246880103 15.999 > 57 59 O 0.37899565259955 0.48736541653489 0.88219246880103 15.999 > 57 60 O 0.87899565259955 0.48736541653489 0.88219246880103 15.999 > 57 61 O 0.12899565259955 0.01263458346511 0.36780753119897 15.999 > 61 62 O 0.62899565259955 0.01263458346511 0.36780753119897 15.999 > 61 63 O 0.12899565259955 0.01263458346511 0.86780753119897 15.999 > 61 64 O 0.62899565259955 0.01263458346511 0.86780753119897 15.999 > 61 65 O 0.37100434740045 0.98736541653489 0.13219246880103 15.999 > 65 66 O 0.87100434740045 0.98736541653489 0.13219246880103 15.999 > 65 67 O 0.37100434740045 0.98736541653489 0.63219246880103 15.999 > 65 68 O 0.87100434740045 0.98736541653489 0.63219246880103 15.999 > 65 69 O 0.12100434740045 0.51263458346511 0.11780753119897 15.999 > 69 70 O 0.62100434740045 0.51263458346511 0.11780753119897 15.999 > 69 71 O 0.12100434740045 0.51263458346511 0.61780753119897 15.999 > 69 72 O 0.62100434740045 0.51263458346511 0.61780753119897 15.999 > 69 73 O 0.37899565259955 0.01263458346511 0.38219246880103 15.999 > 73 74 O 0.87899565259955 0.01263458346511 0.38219246880103 15.999 > 73 75 O 0.37899565259955 0.01263458346511 0.88219246880103 15.999 > 73 76 O 0.87899565259955 0.01263458346511 0.88219246880103 15.999 > 73 77 O 0.12899565259955 0.48736541653489 0.36780753119897 15.999 > 77 78 O 0.62899565259955 0.48736541653489 0.36780753119897 15.999 > 77 79 O 0.12899565259955 0.48736541653489 0.86780753119897 15.999 > 77 80 O 0.62899565259955 0.48736541653489 0.86780753119897 15.999 > 77 81 Ba 0.49755112067474 0.10993028330909 0.24112160484125 137.327 > 81 82 Ba 0.99755112067474 0.10993028330909 0.24112160484125 137.327 > 81 83 Ba 0.49755112067474 0.10993028330909 0.74112160484125 137.327 > 81 84 Ba 0.99755112067474 0.10993028330909 0.74112160484125 137.327 > 81 85 Ba 0.24755112067474 0.39006971669091 0.00887839515875 137.327 > 85 86 Ba 0.74755112067474 0.39006971669091 0.00887839515875 137.327 > 85 87 Ba 0.24755112067474 0.39006971669091 0.50887839515875 137.327 > 85 88 Ba 0.74755112067474 0.39006971669091 0.50887839515875 137.327 > 85 89 Ba 0.25244887932526 0.89006971669091 0.49112160484125 137.327 > 89 90 Ba 0.75244887932526 0.89006971669091 0.49112160484125 137.327 > 89 91 Ba 0.25244887932526 0.89006971669091 0.99112160484125 137.327 > 89 92 Ba 0.75244887932526 0.89006971669091 0.99112160484125 137.327 > 89 93 Ba 0.00244887932526 0.60993028330909 0.25887839515875 137.327 > 93 94 Ba 0.50244887932526 0.60993028330909 0.25887839515875 137.327 > 93 95 Ba 0.00244887932526 0.60993028330909 0.75887839515875 137.327 > 93 96 Ba 0.50244887932526 0.60993028330909 0.75887839515875 137.327 > 93 97 Ba 0.00244887932526 0.89006971669091 0.25887839515875 137.327 > 97 98 Ba 0.50244887932526 0.89006971669091 0.25887839515875 137.327 > 97 99 Ba 0.00244887932526 0.89006971669091 0.75887839515875 137.327 > 97 100 Ba 0.50244887932526 0.89006971669091 0.75887839515875 137.327 > 97 101 Ba 0.25244887932526 0.60993028330909 0.49112160484125 137.327 > 101 102 Ba 0.75244887932526 0.60993028330909 0.49112160484125 137.327 > 101 103 Ba 0.25244887932526 0.60993028330909 0.99112160484125 137.327 > 101 104 Ba 0.75244887932526 0.60993028330909 0.99112160484125 137.327 > 101 105 Ba 0.24755112067474 0.10993028330909 0.00887839515875 137.327 > 105 106 Ba 0.74755112067474 0.10993028330909 0.00887839515875 137.327 > 105 107 Ba 0.24755112067474 0.10993028330909 0.50887839515875 137.327 > 105 108 Ba 0.74755112067474 0.10993028330909 0.50887839515875 137.327 > 105 109 Ba 0.49755112067474 0.39006971669091 0.24112160484125 137.327 > 109 110 Ba 0.99755112067474 0.39006971669091 0.24112160484125 137.327 > 109 111 Ba 0.49755112067474 0.39006971669091 0.74112160484125 137.327 > 109 112 Ba 0.99755112067474 0.39006971669091 0.74112160484125 137.327 > 109 113 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 113 114 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 113 115 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 113 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 113 117 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 117 118 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 117 119 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 117 120 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 117 121 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 121 122 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 121 123 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 121 124 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 121 125 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 125 126 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 125 127 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 125 128 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 125 129 Tl 0.23773785202070 0.25000000000000 0.27793108413250 204.383 > 129 130 Tl 0.73773785202070 0.25000000000000 0.27793108413250 204.383 > 129 131 Tl 0.23773785202070 0.25000000000000 0.77793108413250 204.383 > 129 132 Tl 0.73773785202070 0.25000000000000 0.77793108413250 204.383 > 129 133 Tl 0.48773785202070 0.25000000000000 0.47206891586750 204.383 > 133 134 Tl 0.98773785202070 0.25000000000000 0.47206891586750 204.383 > 133 135 Tl 0.48773785202070 0.25000000000000 0.97206891586750 204.383 > 133 136 Tl 0.98773785202070 0.25000000000000 0.97206891586750 204.383 > 133 137 Tl 0.01226214797930 0.75000000000000 0.02793108413250 204.383 > 137 138 Tl 0.51226214797930 0.75000000000000 0.02793108413250 204.383 > 137 139 Tl 0.01226214797930 0.75000000000000 0.52793108413250 204.383 > 137 140 Tl 0.51226214797930 0.75000000000000 0.52793108413250 204.383 > 137 141 Tl 0.26226214797930 0.75000000000000 0.22206891586750 204.383 > 141 142 Tl 0.76226214797930 0.75000000000000 0.22206891586750 204.383 > 141 143 Tl 0.26226214797930 0.75000000000000 0.72206891586750 204.383 > 141 144 Tl 0.76226214797930 0.75000000000000 0.72206891586750 204.383 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7169307 0.0000000 0.0000000 0.0000000 6.5902384 0.0000000 0.0000000 0.0000000 5.8520393 -------------------------- Born effective charges -------------------------- 1 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 2 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 3 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 4 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 5 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 6 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 7 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 8 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 9 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 10 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 11 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 12 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 13 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 14 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 15 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 16 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 17 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 18 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 19 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 20 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 21 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 22 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 23 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 24 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 25 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 26 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 27 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 28 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 29 Tl 3.5361898 0.0125294 0.5073108 0.1328608 3.6455706 -0.4900664 0.3942755 0.6021724 3.6313080 30 Tl 3.5361898 -0.0125294 -0.5073108 -0.1328608 3.6455706 -0.4900664 -0.3942755 0.6021724 3.6313080 31 Tl 3.5361898 0.0125294 -0.5073108 0.1328608 3.6455706 0.4900664 -0.3942755 -0.6021724 3.6313080 32 Tl 3.5361898 -0.0125294 0.5073108 -0.1328608 3.6455706 0.4900664 0.3942755 -0.6021724 3.6313080 33 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 34 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 35 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 36 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) 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 04:25:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:25:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.067450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.321354909999999 Atomic positions (fractional): 1 O 0.88731782475354 0.75000000000000 0.38177857615211 15.999 2 O 0.38731782475354 0.75000000000000 0.11822142384789 15.999 3 O 0.61268217524646 0.25000000000000 0.88177857615211 15.999 4 O 0.11268217524646 0.25000000000000 0.61822142384789 15.999 5 O 0.54221091917931 0.36218026126173 0.43105198790324 15.999 6 O 0.04221091917931 0.13781973873827 0.06894801209676 15.999 7 O 0.95778908082069 0.63781973873827 0.93105198790324 15.999 8 O 0.45778908082069 0.86218026126173 0.56894801209676 15.999 9 O 0.45778908082069 0.63781973873827 0.56894801209676 15.999 10 O 0.95778908082069 0.86218026126173 0.93105198790324 15.999 11 O 0.04221091917931 0.36218026126173 0.06894801209676 15.999 12 O 0.54221091917931 0.13781973873827 0.43105198790324 15.999 13 O 0.74200869480091 0.51263458346511 0.26438493760207 15.999 14 O 0.24200869480091 0.98736541653489 0.23561506239793 15.999 15 O 0.75799130519909 0.48736541653489 0.76438493760207 15.999 16 O 0.25799130519910 0.01263458346511 0.73561506239793 15.999 17 O 0.74200869480091 0.98736541653489 0.26438493760207 15.999 18 O 0.24200869480091 0.51263458346511 0.23561506239793 15.999 19 O 0.75799130519909 0.01263458346511 0.76438493760207 15.999 20 O 0.25799130519910 0.48736541653489 0.73561506239793 15.999 21 Ba 0.99510224134948 0.10993028330909 0.48224320968250 137.327 22 Ba 0.49510224134948 0.39006971669091 0.01775679031750 137.327 23 Ba 0.50489775865052 0.89006971669091 0.98224320968250 137.327 24 Ba 0.00489775865052 0.60993028330909 0.51775679031750 137.327 25 Ba 0.00489775865052 0.89006971669091 0.51775679031750 137.327 26 Ba 0.50489775865052 0.60993028330909 0.98224320968250 137.327 27 Ba 0.49510224134948 0.10993028330909 0.01775679031750 137.327 28 Ba 0.99510224134948 0.39006971669091 0.48224320968250 137.327 29 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 30 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 31 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 32 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 33 Tl 0.47547570404141 0.25000000000000 0.55586216826501 204.383 34 Tl 0.97547570404141 0.25000000000000 0.94413783173499 204.383 35 Tl 0.02452429595859 0.75000000000000 0.05586216826501 204.383 36 Tl 0.52452429595859 0.75000000000000 0.44413783173499 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.134901080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.108092030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.642709819999999 Atomic positions (fractional): 1 O 0.44365891237677 0.75000000000000 0.19088928807606 15.999 > 1 2 O 0.94365891237677 0.75000000000000 0.19088928807606 15.999 > 1 3 O 0.44365891237677 0.75000000000000 0.69088928807606 15.999 > 1 4 O 0.94365891237677 0.75000000000000 0.69088928807606 15.999 > 1 5 O 0.19365891237677 0.75000000000000 0.05911071192394 15.999 > 5 6 O 0.69365891237677 0.75000000000000 0.05911071192394 15.999 > 5 7 O 0.19365891237677 0.75000000000000 0.55911071192394 15.999 > 5 8 O 0.69365891237677 0.75000000000000 0.55911071192394 15.999 > 5 9 O 0.30634108762323 0.25000000000000 0.44088928807606 15.999 > 9 10 O 0.80634108762323 0.25000000000000 0.44088928807606 15.999 > 9 11 O 0.30634108762323 0.25000000000000 0.94088928807606 15.999 > 9 12 O 0.80634108762323 0.25000000000000 0.94088928807606 15.999 > 9 13 O 0.05634108762323 0.25000000000000 0.30911071192394 15.999 > 13 14 O 0.55634108762323 0.25000000000000 0.30911071192394 15.999 > 13 15 O 0.05634108762323 0.25000000000000 0.80911071192394 15.999 > 13 16 O 0.55634108762323 0.25000000000000 0.80911071192394 15.999 > 13 17 O 0.27110545958965 0.36218026126173 0.21552599395162 15.999 > 17 18 O 0.77110545958965 0.36218026126173 0.21552599395162 15.999 > 17 19 O 0.27110545958965 0.36218026126173 0.71552599395162 15.999 > 17 20 O 0.77110545958965 0.36218026126173 0.71552599395162 15.999 > 17 21 O 0.02110545958965 0.13781973873827 0.03447400604838 15.999 > 21 22 O 0.52110545958965 0.13781973873827 0.03447400604838 15.999 > 21 23 O 0.02110545958965 0.13781973873827 0.53447400604838 15.999 > 21 24 O 0.52110545958965 0.13781973873827 0.53447400604838 15.999 > 21 25 O 0.47889454041035 0.63781973873827 0.46552599395162 15.999 > 25 26 O 0.97889454041035 0.63781973873827 0.46552599395162 15.999 > 25 27 O 0.47889454041035 0.63781973873827 0.96552599395162 15.999 > 25 28 O 0.97889454041035 0.63781973873827 0.96552599395162 15.999 > 25 29 O 0.22889454041035 0.86218026126173 0.28447400604838 15.999 > 29 30 O 0.72889454041035 0.86218026126173 0.28447400604838 15.999 > 29 31 O 0.22889454041035 0.86218026126173 0.78447400604838 15.999 > 29 32 O 0.72889454041035 0.86218026126173 0.78447400604838 15.999 > 29 33 O 0.22889454041035 0.63781973873827 0.28447400604838 15.999 > 33 34 O 0.72889454041035 0.63781973873827 0.28447400604838 15.999 > 33 35 O 0.22889454041035 0.63781973873827 0.78447400604838 15.999 > 33 36 O 0.72889454041035 0.63781973873827 0.78447400604838 15.999 > 33 37 O 0.47889454041035 0.86218026126173 0.46552599395162 15.999 > 37 38 O 0.97889454041035 0.86218026126173 0.46552599395162 15.999 > 37 39 O 0.47889454041035 0.86218026126173 0.96552599395162 15.999 > 37 40 O 0.97889454041035 0.86218026126173 0.96552599395162 15.999 > 37 41 O 0.02110545958965 0.36218026126173 0.03447400604838 15.999 > 41 42 O 0.52110545958965 0.36218026126173 0.03447400604838 15.999 > 41 43 O 0.02110545958965 0.36218026126173 0.53447400604838 15.999 > 41 44 O 0.52110545958965 0.36218026126173 0.53447400604838 15.999 > 41 45 O 0.27110545958965 0.13781973873827 0.21552599395162 15.999 > 45 46 O 0.77110545958965 0.13781973873827 0.21552599395162 15.999 > 45 47 O 0.27110545958965 0.13781973873827 0.71552599395162 15.999 > 45 48 O 0.77110545958965 0.13781973873827 0.71552599395162 15.999 > 45 49 O 0.37100434740045 0.51263458346511 0.13219246880103 15.999 > 49 50 O 0.87100434740045 0.51263458346511 0.13219246880103 15.999 > 49 51 O 0.37100434740045 0.51263458346511 0.63219246880103 15.999 > 49 52 O 0.87100434740045 0.51263458346511 0.63219246880103 15.999 > 49 53 O 0.12100434740045 0.98736541653489 0.11780753119897 15.999 > 53 54 O 0.62100434740045 0.98736541653489 0.11780753119897 15.999 > 53 55 O 0.12100434740045 0.98736541653489 0.61780753119897 15.999 > 53 56 O 0.62100434740045 0.98736541653489 0.61780753119897 15.999 > 53 57 O 0.37899565259955 0.48736541653489 0.38219246880103 15.999 > 57 58 O 0.87899565259955 0.48736541653489 0.38219246880103 15.999 > 57 59 O 0.37899565259955 0.48736541653489 0.88219246880103 15.999 > 57 60 O 0.87899565259955 0.48736541653489 0.88219246880103 15.999 > 57 61 O 0.12899565259955 0.01263458346511 0.36780753119897 15.999 > 61 62 O 0.62899565259955 0.01263458346511 0.36780753119897 15.999 > 61 63 O 0.12899565259955 0.01263458346511 0.86780753119897 15.999 > 61 64 O 0.62899565259955 0.01263458346511 0.86780753119897 15.999 > 61 65 O 0.37100434740045 0.98736541653489 0.13219246880103 15.999 > 65 66 O 0.87100434740045 0.98736541653489 0.13219246880103 15.999 > 65 67 O 0.37100434740045 0.98736541653489 0.63219246880103 15.999 > 65 68 O 0.87100434740045 0.98736541653489 0.63219246880103 15.999 > 65 69 O 0.12100434740045 0.51263458346511 0.11780753119897 15.999 > 69 70 O 0.62100434740045 0.51263458346511 0.11780753119897 15.999 > 69 71 O 0.12100434740045 0.51263458346511 0.61780753119897 15.999 > 69 72 O 0.62100434740045 0.51263458346511 0.61780753119897 15.999 > 69 73 O 0.37899565259955 0.01263458346511 0.38219246880103 15.999 > 73 74 O 0.87899565259955 0.01263458346511 0.38219246880103 15.999 > 73 75 O 0.37899565259955 0.01263458346511 0.88219246880103 15.999 > 73 76 O 0.87899565259955 0.01263458346511 0.88219246880103 15.999 > 73 77 O 0.12899565259955 0.48736541653489 0.36780753119897 15.999 > 77 78 O 0.62899565259955 0.48736541653489 0.36780753119897 15.999 > 77 79 O 0.12899565259955 0.48736541653489 0.86780753119897 15.999 > 77 80 O 0.62899565259955 0.48736541653489 0.86780753119897 15.999 > 77 81 Ba 0.49755112067474 0.10993028330909 0.24112160484125 137.327 > 81 82 Ba 0.99755112067474 0.10993028330909 0.24112160484125 137.327 > 81 83 Ba 0.49755112067474 0.10993028330909 0.74112160484125 137.327 > 81 84 Ba 0.99755112067474 0.10993028330909 0.74112160484125 137.327 > 81 85 Ba 0.24755112067474 0.39006971669091 0.00887839515875 137.327 > 85 86 Ba 0.74755112067474 0.39006971669091 0.00887839515875 137.327 > 85 87 Ba 0.24755112067474 0.39006971669091 0.50887839515875 137.327 > 85 88 Ba 0.74755112067474 0.39006971669091 0.50887839515875 137.327 > 85 89 Ba 0.25244887932526 0.89006971669091 0.49112160484125 137.327 > 89 90 Ba 0.75244887932526 0.89006971669091 0.49112160484125 137.327 > 89 91 Ba 0.25244887932526 0.89006971669091 0.99112160484125 137.327 > 89 92 Ba 0.75244887932526 0.89006971669091 0.99112160484125 137.327 > 89 93 Ba 0.00244887932526 0.60993028330909 0.25887839515875 137.327 > 93 94 Ba 0.50244887932526 0.60993028330909 0.25887839515875 137.327 > 93 95 Ba 0.00244887932526 0.60993028330909 0.75887839515875 137.327 > 93 96 Ba 0.50244887932526 0.60993028330909 0.75887839515875 137.327 > 93 97 Ba 0.00244887932526 0.89006971669091 0.25887839515875 137.327 > 97 98 Ba 0.50244887932526 0.89006971669091 0.25887839515875 137.327 > 97 99 Ba 0.00244887932526 0.89006971669091 0.75887839515875 137.327 > 97 100 Ba 0.50244887932526 0.89006971669091 0.75887839515875 137.327 > 97 101 Ba 0.25244887932526 0.60993028330909 0.49112160484125 137.327 > 101 102 Ba 0.75244887932526 0.60993028330909 0.49112160484125 137.327 > 101 103 Ba 0.25244887932526 0.60993028330909 0.99112160484125 137.327 > 101 104 Ba 0.75244887932526 0.60993028330909 0.99112160484125 137.327 > 101 105 Ba 0.24755112067474 0.10993028330909 0.00887839515875 137.327 > 105 106 Ba 0.74755112067474 0.10993028330909 0.00887839515875 137.327 > 105 107 Ba 0.24755112067474 0.10993028330909 0.50887839515875 137.327 > 105 108 Ba 0.74755112067474 0.10993028330909 0.50887839515875 137.327 > 105 109 Ba 0.49755112067474 0.39006971669091 0.24112160484125 137.327 > 109 110 Ba 0.99755112067474 0.39006971669091 0.24112160484125 137.327 > 109 111 Ba 0.49755112067474 0.39006971669091 0.74112160484125 137.327 > 109 112 Ba 0.99755112067474 0.39006971669091 0.74112160484125 137.327 > 109 113 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 113 114 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 113 115 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 113 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 113 117 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 117 118 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 117 119 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 117 120 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 117 121 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 121 122 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 121 123 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 121 124 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 121 125 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 125 126 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 125 127 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 125 128 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 125 129 Tl 0.23773785202070 0.25000000000000 0.27793108413250 204.383 > 129 130 Tl 0.73773785202070 0.25000000000000 0.27793108413250 204.383 > 129 131 Tl 0.23773785202070 0.25000000000000 0.77793108413250 204.383 > 129 132 Tl 0.73773785202070 0.25000000000000 0.77793108413250 204.383 > 129 133 Tl 0.48773785202070 0.25000000000000 0.47206891586750 204.383 > 133 134 Tl 0.98773785202070 0.25000000000000 0.47206891586750 204.383 > 133 135 Tl 0.48773785202070 0.25000000000000 0.97206891586750 204.383 > 133 136 Tl 0.98773785202070 0.25000000000000 0.97206891586750 204.383 > 133 137 Tl 0.01226214797930 0.75000000000000 0.02793108413250 204.383 > 137 138 Tl 0.51226214797930 0.75000000000000 0.02793108413250 204.383 > 137 139 Tl 0.01226214797930 0.75000000000000 0.52793108413250 204.383 > 137 140 Tl 0.51226214797930 0.75000000000000 0.52793108413250 204.383 > 137 141 Tl 0.26226214797930 0.75000000000000 0.22206891586750 204.383 > 141 142 Tl 0.76226214797930 0.75000000000000 0.22206891586750 204.383 > 141 143 Tl 0.26226214797930 0.75000000000000 0.72206891586750 204.383 > 141 144 Tl 0.76226214797930 0.75000000000000 0.72206891586750 204.383 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7169307 0.0000000 0.0000000 0.0000000 6.5902384 0.0000000 0.0000000 0.0000000 5.8520393 -------------------------- Born effective charges -------------------------- 1 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 2 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 3 O -2.7304973 0.0000000 -0.5855647 0.0000000 -2.2277170 0.0000000 -0.4436428 0.0000000 -2.1147706 4 O -2.7304973 0.0000000 0.5855647 0.0000000 -2.2277170 0.0000000 0.4436428 0.0000000 -2.1147706 5 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 6 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 7 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 8 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 9 O -1.8715926 -0.0838987 -0.0450248 -0.2128494 -3.1592965 0.5135799 0.0900658 0.5554925 -2.1463776 10 O -1.8715926 0.0838987 0.0450248 0.2128494 -3.1592965 0.5135799 -0.0900658 0.5554925 -2.1463776 11 O -1.8715926 -0.0838987 0.0450248 -0.2128494 -3.1592965 -0.5135799 -0.0900658 -0.5554925 -2.1463776 12 O -1.8715926 0.0838987 -0.0450248 0.2128494 -3.1592965 -0.5135799 0.0900658 -0.5554925 -2.1463776 13 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 14 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 15 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 16 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 17 O -2.5558830 0.1027727 0.5648249 0.0820249 -1.9716255 -0.0804044 0.4824354 -0.2132997 -2.6966239 18 O -2.5558830 -0.1027727 -0.5648249 -0.0820249 -1.9716255 -0.0804044 -0.4824354 -0.2132997 -2.6966239 19 O -2.5558830 0.1027727 -0.5648249 0.0820249 -1.9716255 0.0804044 -0.4824354 0.2132997 -2.6966239 20 O -2.5558830 -0.1027727 0.5648249 -0.0820249 -1.9716255 0.0804044 0.4824354 0.2132997 -2.6966239 21 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 22 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 23 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 24 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 25 Ba 2.5839495 0.2097336 0.3427770 0.0285124 2.6486310 -0.2808219 -0.1235064 0.0970511 2.7756031 26 Ba 2.5839495 -0.2097336 -0.3427770 -0.0285124 2.6486310 -0.2808219 0.1235064 0.0970511 2.7756031 27 Ba 2.5839495 0.2097336 -0.3427770 0.0285124 2.6486310 0.2808219 0.1235064 -0.0970511 2.7756031 28 Ba 2.5839495 -0.2097336 0.3427770 -0.0285124 2.6486310 0.2808219 -0.1235064 -0.0970511 2.7756031 29 Tl 3.5361898 0.0125294 0.5073108 0.1328608 3.6455706 -0.4900664 0.3942755 0.6021724 3.6313080 30 Tl 3.5361898 -0.0125294 -0.5073108 -0.1328608 3.6455706 -0.4900664 -0.3942755 0.6021724 3.6313080 31 Tl 3.5361898 0.0125294 -0.5073108 0.1328608 3.6455706 0.4900664 -0.3942755 -0.6021724 3.6313080 32 Tl 3.5361898 -0.0125294 0.5073108 -0.1328608 3.6455706 0.4900664 0.3942755 -0.6021724 3.6313080 33 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 34 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 35 Tl 2.8813595 0.0000000 -0.4085218 0.0000000 3.5467283 0.0000000 0.3288455 0.0000000 2.6182595 36 Tl 2.8813595 0.0000000 0.4085218 0.0000000 3.5467283 0.0000000 -0.3288455 0.0000000 2.6182595 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 8 ] 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: 0.48, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 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 0.926 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.360 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.738 ( 0.000 0.000 0.000) 0.000 8.882 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.235 ( 0.000 0.000 0.000) 0.000 9.407 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 9.962 ( 0.000 0.000 0.000) 0.000 9.994 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 0.000) 0.000 11.937 ( 0.000 0.000 0.000) 0.000 11.964 ( 0.000 0.000 0.000) 0.000 11.965 ( 0.000 0.000 0.000) 0.000 12.315 ( 0.000 0.000 0.000) 0.000 13.580 ( 0.000 0.000 0.000) 0.000 14.285 ( 0.000 0.000 0.000) 0.000 14.486 ( 0.000 0.000 0.000) 0.000 15.037 ( 0.000 0.000 0.000) 0.000 15.229 ( 0.000 0.000 0.000) 0.000 15.330 ( 0.000 0.000 0.000) 0.000 15.365 ( 0.000 0.000 0.000) 0.000 15.758 ( 0.000 0.000 0.000) 0.000 15.926 ( 0.000 0.000 0.000) 0.000 15.937 ( 0.000 0.000 0.000) 0.000 16.286 ( 0.000 0.000 0.000) 0.000 16.294 ( 0.000 0.000 0.000) 0.000 16.921 ( 0.000 0.000 0.000) 0.000 16.972 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.392 ( 17.473 0.000 0.000) 17.473 0.438 ( 20.311 0.000 0.000) 20.311 0.716 ( 32.737 0.000 0.000) 32.737 1.071 ( 12.061 0.000 0.000) 12.061 1.113 ( 11.441 0.000 0.000) 11.441 1.187 ( -9.032 0.000 0.000) 9.032 1.210 ( 1.437 0.000 0.000) 1.437 1.659 ( 4.824 0.000 0.000) 4.824 1.736 ( -3.315 0.000 0.000) 3.315 1.853 ( -4.237 0.000 0.000) 4.237 1.863 ( -15.865 0.000 0.000) 15.865 1.925 ( -2.475 0.000 0.000) 2.475 1.969 ( 0.696 0.000 0.000) 0.696 2.063 ( -4.304 0.000 0.000) 4.304 2.079 ( -6.755 0.000 0.000) 6.755 2.105 ( -7.523 0.000 0.000) 7.523 2.194 ( -15.188 0.000 0.000) 15.188 2.294 ( 0.547 0.000 0.000) 0.547 2.307 ( 9.693 0.000 0.000) 9.693 2.364 ( -4.769 0.000 0.000) 4.769 2.420 ( -6.440 0.000 0.000) 6.440 2.500 ( 12.254 0.000 0.000) 12.254 2.609 ( -2.437 0.000 0.000) 2.437 2.625 ( -11.976 0.000 0.000) 11.976 2.711 ( 4.058 0.000 0.000) 4.058 2.787 ( 5.560 0.000 0.000) 5.560 2.823 ( -3.314 0.000 0.000) 3.314 2.830 ( -3.157 0.000 0.000) 3.157 2.918 ( -1.463 0.000 0.000) 1.463 2.939 ( -8.295 0.000 0.000) 8.295 2.967 ( -2.611 0.000 0.000) 2.611 3.035 ( 5.013 0.000 0.000) 5.013 3.101 ( -2.514 0.000 0.000) 2.514 3.138 ( 8.490 0.000 0.000) 8.490 3.200 ( -8.115 0.000 0.000) 8.115 3.332 ( 7.103 0.000 0.000) 7.103 3.456 ( 4.724 0.000 0.000) 4.724 3.460 ( 2.744 0.000 0.000) 2.744 3.567 ( 2.802 0.000 0.000) 2.802 3.576 ( 7.723 0.000 0.000) 7.723 3.597 ( 13.330 0.000 0.000) 13.330 3.612 ( -0.650 0.000 0.000) 0.650 3.770 ( -4.091 0.000 0.000) 4.091 3.791 ( 7.550 0.000 0.000) 7.550 4.016 ( 8.334 0.000 0.000) 8.334 4.119 ( 5.725 0.000 0.000) 5.725 4.384 ( -5.393 0.000 0.000) 5.393 4.385 ( 2.689 0.000 0.000) 2.689 4.476 ( -1.832 0.000 0.000) 1.832 4.492 ( 1.391 0.000 0.000) 1.391 4.558 ( 8.983 0.000 0.000) 8.983 4.656 ( -1.083 0.000 0.000) 1.083 4.671 ( 3.516 0.000 0.000) 3.516 4.869 ( -2.389 0.000 0.000) 2.389 4.908 ( -5.681 0.000 0.000) 5.681 5.214 ( 2.049 0.000 0.000) 2.049 5.247 ( -4.145 0.000 0.000) 4.145 5.422 ( -1.539 0.000 0.000) 1.539 5.509 ( 2.023 0.000 0.000) 2.023 5.522 ( 3.291 0.000 0.000) 3.291 5.686 ( 2.751 0.000 0.000) 2.751 5.842 ( 11.731 0.000 0.000) 11.731 5.961 ( -0.750 0.000 0.000) 0.750 6.026 ( -5.342 0.000 0.000) 5.342 6.179 ( -5.855 0.000 0.000) 5.855 6.337 ( 7.480 0.000 0.000) 7.480 6.396 ( 3.540 0.000 0.000) 3.540 6.410 ( 6.209 0.000 0.000) 6.209 6.519 ( 5.536 0.000 0.000) 5.536 6.664 ( 2.702 0.000 0.000) 2.702 6.930 ( 3.084 0.000 0.000) 3.084 6.968 ( -2.319 0.000 0.000) 2.319 6.970 ( 7.150 0.000 0.000) 7.150 7.048 ( -1.583 0.000 0.000) 1.583 7.173 ( -1.421 0.000 0.000) 1.421 7.205 ( -1.953 0.000 0.000) 1.953 7.356 ( 4.715 0.000 0.000) 4.715 8.001 ( -3.159 0.000 0.000) 3.159 8.297 ( -3.426 0.000 0.000) 3.426 8.358 ( -3.628 0.000 0.000) 3.628 8.917 ( 3.483 0.000 0.000) 3.483 9.172 ( 36.156 0.000 0.000) 36.156 9.206 ( 9.298 0.000 0.000) 9.298 9.322 ( 3.504 0.000 0.000) 3.504 9.419 ( 1.058 0.000 0.000) 1.058 9.649 ( 36.547 0.000 0.000) 36.547 9.876 ( -0.460 0.000 0.000) 0.460 9.952 ( -3.611 0.000 0.000) 3.611 9.953 ( -0.865 0.000 0.000) 0.865 10.209 ( 7.227 0.000 0.000) 7.227 11.945 ( 0.800 0.000 0.000) 0.800 11.995 ( 2.694 0.000 0.000) 2.694 12.317 ( 0.110 0.000 0.000) 0.110 12.518 ( -2.719 0.000 0.000) 2.719 13.591 ( 0.938 0.000 0.000) 0.938 14.289 ( 0.401 0.000 0.000) 0.401 14.468 ( -1.812 0.000 0.000) 1.812 15.036 ( -0.251 0.000 0.000) 0.251 15.228 ( -26.079 0.000 0.000) 26.079 15.238 ( 0.907 0.000 0.000) 0.907 15.333 ( -1.571 0.000 0.000) 1.571 15.373 ( 0.095 0.000 0.000) 0.095 16.138 ( -14.358 0.000 0.000) 14.358 16.142 ( -13.583 0.000 0.000) 13.583 16.464 ( 25.885 0.000 0.000) 25.885 16.982 ( 4.939 0.000 0.000) 4.939 16.997 ( 3.039 0.000 0.000) 3.039 17.020 ( 4.013 0.000 0.000) 4.013 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 10.500 0.000 0.000) 10.500 0.821 ( 16.520 0.000 0.000) 16.520 0.999 ( -4.351 0.000 0.000) 4.351 1.257 ( 3.258 0.000 0.000) 3.258 1.287 ( 17.356 0.000 0.000) 17.356 1.316 ( 8.935 0.000 0.000) 8.935 1.397 ( 14.838 0.000 0.000) 14.838 1.614 ( -3.777 0.000 0.000) 3.777 1.662 ( -7.655 0.000 0.000) 7.655 1.744 ( -2.686 0.000 0.000) 2.686 1.759 ( -3.910 0.000 0.000) 3.910 1.785 ( -17.652 0.000 0.000) 17.652 1.889 ( -8.137 0.000 0.000) 8.137 1.926 ( -0.730 0.000 0.000) 0.730 1.970 ( -4.948 0.000 0.000) 4.948 1.980 ( 7.134 0.000 0.000) 7.134 2.023 ( -2.628 0.000 0.000) 2.628 2.207 ( -3.921 0.000 0.000) 3.921 2.255 ( -7.848 0.000 0.000) 7.848 2.352 ( -5.197 0.000 0.000) 5.197 2.400 ( -11.029 0.000 0.000) 11.029 2.465 ( 3.133 0.000 0.000) 3.133 2.594 ( 10.421 0.000 0.000) 10.421 2.657 ( -7.052 0.000 0.000) 7.052 2.686 ( -2.998 0.000 0.000) 2.998 2.738 ( -3.344 0.000 0.000) 3.344 2.807 ( 9.115 0.000 0.000) 9.115 2.820 ( -8.897 0.000 0.000) 8.897 2.826 ( -3.581 0.000 0.000) 3.581 2.912 ( 7.875 0.000 0.000) 7.875 3.012 ( -9.327 0.000 0.000) 9.327 3.033 ( -3.613 0.000 0.000) 3.613 3.047 ( 10.070 0.000 0.000) 10.070 3.208 ( 8.471 0.000 0.000) 8.471 3.358 ( 12.234 0.000 0.000) 12.234 3.422 ( 1.141 0.000 0.000) 1.141 3.535 ( 1.858 0.000 0.000) 1.858 3.550 ( 5.450 0.000 0.000) 5.450 3.568 ( -3.530 0.000 0.000) 3.530 3.613 ( -4.282 0.000 0.000) 4.282 3.725 ( 6.434 0.000 0.000) 6.434 3.733 ( 6.077 0.000 0.000) 6.077 3.837 ( 8.867 0.000 0.000) 8.867 3.967 ( 8.678 0.000 0.000) 8.678 4.174 ( 6.234 0.000 0.000) 6.234 4.247 ( -7.201 0.000 0.000) 7.201 4.258 ( 6.531 0.000 0.000) 6.531 4.412 ( 0.024 0.000 0.000) 0.024 4.438 ( -1.781 0.000 0.000) 1.781 4.462 ( -4.222 0.000 0.000) 4.222 4.660 ( 1.349 0.000 0.000) 1.349 4.686 ( -0.744 0.000 0.000) 0.744 4.742 ( 1.750 0.000 0.000) 1.750 4.796 ( -2.798 0.000 0.000) 2.798 4.913 ( 10.165 0.000 0.000) 10.165 5.134 ( -6.645 0.000 0.000) 6.645 5.284 ( 4.178 0.000 0.000) 4.178 5.366 ( -4.222 0.000 0.000) 4.222 5.574 ( 3.658 0.000 0.000) 3.658 5.634 ( 7.853 0.000 0.000) 7.853 5.745 ( 2.135 0.000 0.000) 2.135 5.878 ( -8.488 0.000 0.000) 8.488 5.964 ( -1.198 0.000 0.000) 1.198 6.023 ( -6.884 0.000 0.000) 6.884 6.217 ( 22.971 0.000 0.000) 22.971 6.460 ( 4.822 0.000 0.000) 4.822 6.524 ( 7.360 0.000 0.000) 7.360 6.549 ( 6.877 0.000 0.000) 6.877 6.672 ( 8.213 0.000 0.000) 8.213 6.738 ( 4.275 0.000 0.000) 4.275 6.920 ( -2.012 0.000 0.000) 2.012 7.009 ( -2.461 0.000 0.000) 2.461 7.014 ( 4.495 0.000 0.000) 4.495 7.125 ( -2.627 0.000 0.000) 2.627 7.152 ( -3.246 0.000 0.000) 3.246 7.172 ( 11.765 0.000 0.000) 11.765 7.490 ( 8.057 0.000 0.000) 8.057 7.894 ( -7.413 0.000 0.000) 7.413 8.125 ( -11.018 0.000 0.000) 11.018 8.250 ( -6.760 0.000 0.000) 6.760 9.030 ( 7.492 0.000 0.000) 7.492 9.365 ( 4.788 0.000 0.000) 4.788 9.447 ( 1.600 0.000 0.000) 1.600 9.453 ( 9.331 0.000 0.000) 9.331 9.711 ( 7.255 0.000 0.000) 7.255 9.865 ( -0.518 0.000 0.000) 0.518 9.867 ( -3.746 0.000 0.000) 3.746 9.925 ( -1.898 0.000 0.000) 1.898 10.733 ( 62.486 0.000 0.000) 62.486 10.793 ( 53.643 0.000 0.000) 53.643 11.969 ( 1.395 0.000 0.000) 1.395 12.066 ( 3.921 0.000 0.000) 3.921 12.314 ( -0.506 0.000 0.000) 0.506 12.463 ( -1.269 0.000 0.000) 1.269 13.607 ( 0.138 0.000 0.000) 0.138 14.301 ( 0.770 0.000 0.000) 0.770 14.411 ( -3.663 0.000 0.000) 3.663 14.802 ( -14.868 0.000 0.000) 14.868 15.005 ( -4.202 0.000 0.000) 4.202 15.261 ( 1.123 0.000 0.000) 1.123 15.301 ( -1.412 0.000 0.000) 1.412 15.369 ( -0.386 0.000 0.000) 0.386 15.738 ( -23.045 0.000 0.000) 23.045 15.741 ( -25.063 0.000 0.000) 25.063 16.897 ( 15.988 0.000 0.000) 15.988 17.078 ( 4.338 0.000 0.000) 4.338 17.090 ( 4.995 0.000 0.000) 4.995 17.113 ( 4.544 0.000 0.000) 4.544 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.820 ( 4.719 0.000 0.000) 4.719 1.021 ( 6.227 0.000 0.000) 6.227 1.108 ( 10.957 0.000 0.000) 10.957 1.334 ( 2.730 0.000 0.000) 2.730 1.376 ( -20.311 0.000 0.000) 20.311 1.433 ( -3.894 0.000 0.000) 3.894 1.474 ( 9.929 0.000 0.000) 9.929 1.521 ( -9.408 0.000 0.000) 9.408 1.547 ( 0.897 0.000 0.000) 0.897 1.646 ( -5.619 0.000 0.000) 5.619 1.676 ( 10.579 0.000 0.000) 10.579 1.711 ( 7.831 0.000 0.000) 7.831 1.770 ( -9.880 0.000 0.000) 9.880 1.832 ( -3.471 0.000 0.000) 3.471 1.922 ( -1.791 0.000 0.000) 1.791 1.932 ( -4.381 0.000 0.000) 4.381 2.067 ( -8.624 0.000 0.000) 8.624 2.180 ( -8.764 0.000 0.000) 8.764 2.205 ( 4.340 0.000 0.000) 4.340 2.358 ( 4.789 0.000 0.000) 4.789 2.388 ( 18.726 0.000 0.000) 18.726 2.532 ( -7.534 0.000 0.000) 7.534 2.540 ( -2.914 0.000 0.000) 2.914 2.558 ( -4.361 0.000 0.000) 4.361 2.592 ( 6.242 0.000 0.000) 6.242 2.642 ( -6.416 0.000 0.000) 6.416 2.711 ( -5.561 0.000 0.000) 5.561 2.811 ( -5.791 0.000 0.000) 5.791 2.857 ( -1.813 0.000 0.000) 1.813 3.062 ( 11.157 0.000 0.000) 11.157 3.070 ( 11.345 0.000 0.000) 11.345 3.079 ( 7.535 0.000 0.000) 7.535 3.243 ( 7.108 0.000 0.000) 7.108 3.334 ( 2.755 0.000 0.000) 2.755 3.398 ( -3.011 0.000 0.000) 3.011 3.430 ( -10.807 0.000 0.000) 10.807 3.453 ( -6.787 0.000 0.000) 6.787 3.534 ( -2.533 0.000 0.000) 2.533 3.603 ( 9.899 0.000 0.000) 9.899 3.657 ( 4.300 0.000 0.000) 4.300 3.849 ( 6.151 0.000 0.000) 6.151 3.934 ( 11.104 0.000 0.000) 11.104 3.952 ( 2.679 0.000 0.000) 2.679 4.117 ( -4.494 0.000 0.000) 4.494 4.129 ( 6.798 0.000 0.000) 6.798 4.236 ( -1.748 0.000 0.000) 1.748 4.310 ( -2.840 0.000 0.000) 2.840 4.359 ( -5.079 0.000 0.000) 5.079 4.390 ( -1.664 0.000 0.000) 1.664 4.401 ( -1.804 0.000 0.000) 1.804 4.670 ( 2.604 0.000 0.000) 2.604 4.687 ( 1.057 0.000 0.000) 1.057 4.714 ( -0.893 0.000 0.000) 0.893 4.874 ( 7.621 0.000 0.000) 7.621 4.978 ( -8.374 0.000 0.000) 8.374 5.175 ( 13.119 0.000 0.000) 13.119 5.245 ( -7.407 0.000 0.000) 7.407 5.382 ( 5.799 0.000 0.000) 5.799 5.656 ( 4.341 0.000 0.000) 4.341 5.658 ( -10.287 0.000 0.000) 10.287 5.769 ( -11.852 0.000 0.000) 11.852 5.786 ( -0.759 0.000 0.000) 0.759 5.826 ( 9.608 0.000 0.000) 9.608 6.026 ( 0.802 0.000 0.000) 0.802 6.564 ( 5.236 0.000 0.000) 5.236 6.629 ( 11.518 0.000 0.000) 11.518 6.653 ( 5.166 0.000 0.000) 5.166 6.689 ( 6.721 0.000 0.000) 6.721 6.785 ( 0.779 0.000 0.000) 0.779 6.836 ( 5.294 0.000 0.000) 5.294 6.935 ( 5.867 0.000 0.000) 5.867 6.937 ( -4.559 0.000 0.000) 4.559 7.068 ( -4.954 0.000 0.000) 4.954 7.084 ( 1.542 0.000 0.000) 1.542 7.127 ( 5.499 0.000 0.000) 5.499 7.423 ( 12.009 0.000 0.000) 12.009 7.670 ( 8.576 0.000 0.000) 8.576 7.689 ( -12.486 0.000 0.000) 12.486 7.901 ( -9.812 0.000 0.000) 9.812 8.088 ( -8.767 0.000 0.000) 8.767 9.218 ( 10.478 0.000 0.000) 10.478 9.444 ( 2.976 0.000 0.000) 2.976 9.477 ( 1.086 0.000 0.000) 1.086 9.639 ( 8.148 0.000 0.000) 8.148 9.647 ( -8.413 0.000 0.000) 8.413 9.839 ( -0.007 0.000 0.000) 0.007 9.855 ( -0.483 0.000 0.000) 0.483 9.872 ( -3.392 0.000 0.000) 3.392 11.845 ( 29.875 0.000 0.000) 29.875 12.001 ( 1.674 0.000 0.000) 1.674 12.059 ( 61.878 0.000 0.000) 61.878 12.155 ( 4.675 0.000 0.000) 4.675 12.290 ( -1.879 0.000 0.000) 1.879 12.673 ( 34.163 0.000 0.000) 34.163 13.552 ( -7.633 0.000 0.000) 7.633 14.318 ( 0.698 0.000 0.000) 0.698 14.334 ( -2.872 0.000 0.000) 2.872 14.609 ( -4.303 0.000 0.000) 4.303 14.676 ( -33.033 0.000 0.000) 33.033 15.144 ( -30.726 0.000 0.000) 30.726 15.268 ( -1.062 0.000 0.000) 1.062 15.275 ( -1.170 0.000 0.000) 1.170 15.360 ( -0.544 0.000 0.000) 0.544 15.375 ( -6.574 0.000 0.000) 6.574 17.132 ( 7.221 0.000 0.000) 7.221 17.159 ( 3.220 0.000 0.000) 3.220 17.173 ( 2.798 0.000 0.000) 2.798 17.192 ( 2.774 0.000 0.000) 2.774 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.007 ( -14.233 0.000 0.000) 14.233 1.007 ( 14.233 0.000 0.000) 14.233 1.185 ( -6.765 0.000 0.000) 6.765 1.185 ( 6.765 0.000 0.000) 6.765 1.332 ( -3.992 0.000 0.000) 3.992 1.332 ( 3.992 0.000 0.000) 3.992 1.519 ( -4.062 0.000 0.000) 4.062 1.519 ( 4.062 0.000 0.000) 4.062 1.604 ( -3.208 0.000 0.000) 3.208 1.604 ( 3.208 0.000 0.000) 3.208 1.698 ( -8.924 0.000 0.000) 8.924 1.698 ( 8.924 0.000 0.000) 8.924 1.837 ( -4.870 0.000 0.000) 4.870 1.837 ( 4.870 0.000 0.000) 4.870 1.845 ( -4.101 0.000 0.000) 4.101 1.845 ( 4.101 0.000 0.000) 4.101 2.037 ( -5.628 0.000 0.000) 5.628 2.037 ( 5.628 0.000 0.000) 5.628 2.354 ( -8.108 0.000 0.000) 8.108 2.354 ( 8.108 0.000 0.000) 8.108 2.429 ( -2.031 0.000 0.000) 2.031 2.429 ( 2.031 0.000 0.000) 2.031 2.559 ( -3.909 0.000 0.000) 3.909 2.559 ( 3.909 0.000 0.000) 3.909 2.595 ( -4.157 0.000 0.000) 4.157 2.595 ( 4.157 0.000 0.000) 4.157 2.746 ( -6.884 0.000 0.000) 6.884 2.746 ( 6.884 0.000 0.000) 6.884 3.001 ( -17.763 0.000 0.000) 17.763 3.001 ( 17.763 0.000 0.000) 17.763 3.265 ( -4.671 0.000 0.000) 4.671 3.265 ( 4.671 0.000 0.000) 4.671 3.288 ( -7.525 0.000 0.000) 7.525 3.288 ( 7.525 0.000 0.000) 7.525 3.309 ( -3.705 0.000 0.000) 3.705 3.309 ( 3.705 0.000 0.000) 3.705 3.444 ( -5.800 0.000 0.000) 5.800 3.444 ( 5.800 0.000 0.000) 5.800 3.705 ( -0.269 0.000 0.000) 0.269 3.705 ( 0.269 0.000 0.000) 0.269 3.959 ( -2.410 0.000 0.000) 2.410 3.959 ( 2.410 0.000 0.000) 2.410 4.123 ( -5.895 0.000 0.000) 5.895 4.123 ( 5.895 0.000 0.000) 5.895 4.153 ( -9.176 0.000 0.000) 9.176 4.153 ( 9.176 0.000 0.000) 9.176 4.261 ( -4.340 0.000 0.000) 4.340 4.261 ( 4.340 0.000 0.000) 4.340 4.374 ( -0.444 0.000 0.000) 0.444 4.374 ( 0.444 0.000 0.000) 0.444 4.703 ( -0.551 0.000 0.000) 0.551 4.703 ( 0.551 0.000 0.000) 0.551 4.800 ( -8.476 0.000 0.000) 8.476 4.800 ( 8.476 0.000 0.000) 8.476 5.066 ( -9.769 0.000 0.000) 9.769 5.066 ( 9.769 0.000 0.000) 9.769 5.430 ( -11.665 0.000 0.000) 11.665 5.430 ( 11.665 0.000 0.000) 11.665 5.540 ( -9.666 0.000 0.000) 9.666 5.540 ( 9.666 0.000 0.000) 9.666 5.742 ( -3.511 0.000 0.000) 3.511 5.742 ( 3.511 0.000 0.000) 3.511 5.985 ( -5.132 0.000 0.000) 5.132 5.985 ( 5.132 0.000 0.000) 5.132 6.664 ( -3.770 0.000 0.000) 3.770 6.664 ( 3.770 0.000 0.000) 3.770 6.742 ( -3.566 0.000 0.000) 3.566 6.742 ( 3.566 0.000 0.000) 3.566 6.824 ( -6.231 0.000 0.000) 6.231 6.824 ( 6.231 0.000 0.000) 6.231 6.954 ( -5.898 0.000 0.000) 5.898 6.954 ( 5.898 0.000 0.000) 5.898 7.062 ( -3.783 0.000 0.000) 3.783 7.062 ( 3.783 0.000 0.000) 3.783 7.387 ( -16.151 0.000 0.000) 16.151 7.387 ( 16.151 0.000 0.000) 16.151 7.652 ( -9.855 0.000 0.000) 9.855 7.652 ( 9.855 0.000 0.000) 9.855 7.901 ( -8.814 0.000 0.000) 8.814 7.901 ( 8.814 0.000 0.000) 8.814 9.443 ( -10.847 0.000 0.000) 10.847 9.443 ( 10.847 0.000 0.000) 10.847 9.483 ( -0.719 0.000 0.000) 0.719 9.483 ( 0.719 0.000 0.000) 0.719 9.780 ( -5.596 0.000 0.000) 5.596 9.780 ( 5.596 0.000 0.000) 5.596 9.845 ( -0.479 0.000 0.000) 0.479 9.845 ( 0.479 0.000 0.000) 0.479 12.027 ( -0.060 0.000 0.000) 0.060 12.027 ( 0.060 0.000 0.000) 0.060 12.237 ( -3.258 0.000 0.000) 3.258 12.237 ( 3.258 0.000 0.000) 3.258 13.129 ( -37.412 0.000 0.000) 37.412 13.129 ( 37.412 0.000 0.000) 37.412 13.732 ( -54.602 0.000 0.000) 54.602 13.732 ( 54.602 0.000 0.000) 54.602 14.318 ( -0.689 0.000 0.000) 0.689 14.318 ( 0.689 0.000 0.000) 0.689 14.657 ( -12.053 0.000 0.000) 12.053 14.657 ( 12.053 0.000 0.000) 12.053 15.256 ( -0.435 0.000 0.000) 0.435 15.256 ( 0.435 0.000 0.000) 0.435 15.348 ( -0.482 0.000 0.000) 0.482 15.348 ( 0.482 0.000 0.000) 0.482 17.198 ( -0.379 0.000 0.000) 0.379 17.198 ( 0.379 0.000 0.000) 0.379 17.213 ( -1.066 0.000 0.000) 1.066 17.213 ( 1.066 0.000 0.000) 1.066 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 18.874 0.000) 18.874 0.378 ( 0.000 19.138 0.000) 19.138 0.725 ( 0.000 -16.572 0.000) 16.572 0.737 ( 0.000 -17.425 0.000) 17.425 0.777 ( 0.000 39.147 0.000) 39.147 1.375 ( 0.000 10.642 0.000) 10.642 1.472 ( 0.000 12.271 0.000) 12.271 1.506 ( 0.000 -34.218 0.000) 34.218 1.543 ( 0.000 -6.250 0.000) 6.250 1.687 ( 0.000 -9.278 0.000) 9.278 1.896 ( 0.000 0.379 0.000) 0.379 1.921 ( 0.000 -2.978 0.000) 2.978 2.023 ( 0.000 6.148 0.000) 6.148 2.103 ( 0.000 -1.250 0.000) 1.250 2.180 ( 0.000 5.846 0.000) 5.846 2.242 ( 0.000 5.597 0.000) 5.597 2.252 ( 0.000 -1.993 0.000) 1.993 2.270 ( 0.000 -5.062 0.000) 5.062 2.277 ( 0.000 -3.789 0.000) 3.789 2.394 ( 0.000 -8.373 0.000) 8.373 2.573 ( 0.000 8.530 0.000) 8.530 2.585 ( 0.000 -1.276 0.000) 1.276 2.608 ( 0.000 1.230 0.000) 1.230 2.629 ( 0.000 -1.890 0.000) 1.890 2.642 ( 0.000 8.926 0.000) 8.926 2.798 ( 0.000 -2.586 0.000) 2.586 2.897 ( 0.000 2.762 0.000) 2.762 2.899 ( 0.000 4.047 0.000) 4.047 2.929 ( 0.000 -0.920 0.000) 0.920 2.950 ( 0.000 -2.021 0.000) 2.021 3.035 ( 0.000 1.443 0.000) 1.443 3.050 ( 0.000 0.860 0.000) 0.860 3.075 ( 0.000 -1.114 0.000) 1.114 3.111 ( 0.000 -1.825 0.000) 1.825 3.236 ( 0.000 2.558 0.000) 2.558 3.326 ( 0.000 6.196 0.000) 6.196 3.330 ( 0.000 -5.605 0.000) 5.605 3.390 ( 0.000 1.461 0.000) 1.461 3.428 ( 0.000 -4.011 0.000) 4.011 3.433 ( 0.000 -2.884 0.000) 2.884 3.607 ( 0.000 6.641 0.000) 6.641 3.635 ( 0.000 3.127 0.000) 3.127 3.687 ( 0.000 -1.811 0.000) 1.811 3.751 ( 0.000 -6.506 0.000) 6.506 3.940 ( 0.000 3.188 0.000) 3.188 4.013 ( 0.000 -3.657 0.000) 3.657 4.365 ( 0.000 0.800 0.000) 0.800 4.392 ( 0.000 -1.979 0.000) 1.979 4.469 ( 0.000 0.713 0.000) 0.713 4.488 ( 0.000 -1.023 0.000) 1.023 4.500 ( 0.000 5.135 0.000) 5.135 4.530 ( 0.000 3.983 0.000) 3.983 4.600 ( 0.000 -2.853 0.000) 2.853 4.612 ( 0.000 -5.376 0.000) 5.376 5.006 ( 0.000 1.379 0.000) 1.379 5.033 ( 0.000 -1.160 0.000) 1.160 5.346 ( 0.000 4.091 0.000) 4.091 5.412 ( 0.000 -2.470 0.000) 2.470 5.493 ( 0.000 0.455 0.000) 0.455 5.500 ( 0.000 -0.192 0.000) 0.192 5.700 ( 0.000 4.925 0.000) 4.925 5.735 ( 0.000 0.232 0.000) 0.232 5.739 ( 0.000 -0.190 0.000) 0.190 5.842 ( 0.000 -8.728 0.000) 8.728 6.195 ( 0.000 6.549 0.000) 6.549 6.242 ( 0.000 -0.003 0.000) 0.003 6.244 ( 0.000 -0.129 0.000) 0.129 6.296 ( 0.000 -3.534 0.000) 3.534 6.440 ( 0.000 7.175 0.000) 7.175 6.580 ( 0.000 -5.702 0.000) 5.702 6.885 ( 0.000 -0.629 0.000) 0.629 6.887 ( 0.000 -0.607 0.000) 0.607 7.003 ( 0.000 1.035 0.000) 1.035 7.037 ( 0.000 -2.292 0.000) 2.292 7.208 ( 0.000 1.649 0.000) 1.649 7.228 ( 0.000 -0.355 0.000) 0.355 8.095 ( 0.000 6.310 0.000) 6.310 8.262 ( 0.000 -9.931 0.000) 9.931 8.297 ( 0.000 1.936 0.000) 1.936 8.356 ( 0.000 -3.890 0.000) 3.890 8.847 ( 0.000 9.104 0.000) 9.104 9.027 ( 0.000 -8.173 0.000) 8.173 9.048 ( 0.000 13.076 0.000) 13.076 9.179 ( 0.000 1.978 0.000) 1.978 9.217 ( 0.000 -1.687 0.000) 1.687 9.293 ( 0.000 -10.557 0.000) 10.557 9.914 ( 0.000 2.447 0.000) 2.447 9.951 ( 0.000 -1.203 0.000) 1.203 10.097 ( 0.000 2.314 0.000) 2.314 10.141 ( 0.000 -1.819 0.000) 1.819 11.965 ( 0.000 0.029 0.000) 0.029 11.965 ( 0.000 -0.028 0.000) 0.028 12.013 ( 0.000 7.474 0.000) 7.474 12.196 ( 0.000 -9.896 0.000) 9.896 13.765 ( 0.000 16.427 0.000) 16.427 14.107 ( 0.000 -15.976 0.000) 15.976 15.104 ( 0.000 5.289 0.000) 5.289 15.194 ( 0.000 -3.425 0.000) 3.425 15.329 ( 0.000 0.362 0.000) 0.362 15.349 ( 0.000 -1.368 0.000) 1.368 15.833 ( 0.000 5.063 0.000) 5.063 15.881 ( 0.000 -0.718 0.000) 0.718 15.954 ( 0.000 3.928 0.000) 3.928 16.085 ( 0.000 -7.163 0.000) 7.163 16.286 ( 0.000 0.015 0.000) 0.015 16.289 ( 0.000 -0.325 0.000) 0.325 16.938 ( 0.000 1.400 0.000) 1.400 16.963 ( 0.000 -0.977 0.000) 0.977 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 8.905 11.685 0.000) 14.692 0.577 ( 15.224 12.399 0.000) 19.634 0.774 ( 3.092 -19.628 0.000) 19.870 0.858 ( 10.125 -15.411 0.000) 18.439 1.084 ( 22.474 27.527 0.000) 35.536 1.371 ( -0.580 10.860 0.000) 10.875 1.421 ( 4.452 10.981 0.000) 11.849 1.591 ( 4.465 -6.427 0.000) 7.826 1.594 ( -0.954 -13.236 0.000) 13.270 1.700 ( 5.141 -20.254 0.000) 20.897 1.838 ( -6.397 0.646 0.000) 6.429 1.882 ( -1.202 -5.373 0.000) 5.505 1.987 ( -4.566 1.758 0.000) 4.893 2.029 ( -8.064 6.289 0.000) 10.226 2.050 ( -6.451 -3.923 0.000) 7.550 2.137 ( -8.150 4.012 0.000) 9.084 2.147 ( -5.876 -6.225 0.000) 8.560 2.197 ( -3.561 5.934 0.000) 6.920 2.261 ( -1.503 -5.580 0.000) 5.779 2.345 ( -3.188 -5.682 0.000) 6.515 2.475 ( -10.323 8.216 0.000) 13.193 2.614 ( -10.097 -3.503 0.000) 10.687 2.656 ( -1.910 3.995 0.000) 4.428 2.704 ( 6.849 -1.527 0.000) 7.018 2.718 ( 5.016 0.670 0.000) 5.061 2.732 ( 5.544 -1.504 0.000) 5.744 2.836 ( -3.582 3.374 0.000) 4.921 2.851 ( -3.376 1.377 0.000) 3.646 2.874 ( -5.304 -0.476 0.000) 5.325 2.919 ( -2.733 -3.723 0.000) 4.618 3.009 ( -2.705 8.006 0.000) 8.451 3.093 ( -2.120 -0.946 0.000) 2.322 3.121 ( 6.788 3.945 0.000) 7.851 3.149 ( 7.981 0.473 0.000) 7.995 3.177 ( -5.192 1.485 0.000) 5.400 3.339 ( 1.289 -9.631 0.000) 9.717 3.407 ( 6.150 6.101 0.000) 8.663 3.504 ( 5.671 2.044 0.000) 6.028 3.518 ( 6.386 -4.572 0.000) 7.854 3.546 ( 6.876 -2.305 0.000) 7.252 3.622 ( 1.982 4.493 0.000) 4.911 3.683 ( 5.697 4.182 0.000) 7.067 3.722 ( -2.128 -4.600 0.000) 5.069 3.759 ( 6.600 -3.146 0.000) 7.311 4.043 ( 7.907 2.396 0.000) 8.262 4.093 ( 6.713 -2.319 0.000) 7.102 4.422 ( -5.377 2.949 0.000) 6.133 4.439 ( 3.690 4.965 0.000) 6.186 4.465 ( -2.088 -1.381 0.000) 2.504 4.512 ( 0.949 2.731 0.000) 2.891 4.548 ( 6.473 -3.935 0.000) 7.575 4.597 ( -0.435 -4.981 0.000) 5.000 4.641 ( 5.674 0.737 0.000) 5.722 4.737 ( 7.617 -7.971 0.000) 11.025 4.976 ( -1.821 4.195 0.000) 4.573 5.081 ( 5.169 -7.522 0.000) 9.127 5.310 ( -3.542 4.944 0.000) 6.082 5.392 ( -2.077 -3.025 0.000) 3.669 5.498 ( 2.292 -0.321 0.000) 2.314 5.505 ( 1.976 -0.569 0.000) 2.057 5.723 ( 2.158 4.073 0.000) 4.609 5.842 ( 0.242 -7.490 0.000) 7.494 5.872 ( 13.590 3.178 0.000) 13.956 6.007 ( 21.293 -14.103 0.000) 25.540 6.110 ( -5.838 4.262 0.000) 7.228 6.166 ( -6.038 -1.564 0.000) 6.237 6.349 ( 7.297 1.340 0.000) 7.419 6.384 ( 6.141 -1.841 0.000) 6.411 6.475 ( 3.385 6.685 0.000) 7.493 6.610 ( 2.655 -5.633 0.000) 6.227 6.932 ( 4.564 0.663 0.000) 4.612 6.956 ( 6.442 -1.325 0.000) 6.577 6.976 ( -2.062 1.338 0.000) 2.458 7.015 ( -1.729 -2.451 0.000) 2.999 7.197 ( -1.321 1.623 0.000) 2.093 7.219 ( -1.002 -0.520 0.000) 1.129 8.000 ( -20.041 24.032 0.000) 31.292 8.064 ( -3.033 6.369 0.000) 7.055 8.231 ( -3.021 -9.729 0.000) 10.187 8.249 ( -8.034 -5.627 0.000) 9.808 9.073 ( 2.456 12.515 0.000) 12.754 9.171 ( 21.279 -0.085 0.000) 21.279 9.186 ( 16.214 -1.802 0.000) 16.314 9.308 ( 1.524 -10.188 0.000) 10.301 9.349 ( 16.398 5.436 0.000) 17.276 9.508 ( 29.055 -9.548 0.000) 30.583 9.906 ( -0.687 2.310 0.000) 2.410 9.942 ( -0.858 -1.189 0.000) 1.466 10.078 ( 2.653 7.319 0.000) 7.785 10.182 ( 6.473 -3.202 0.000) 7.222 12.021 ( 0.712 7.387 0.000) 7.421 12.027 ( 4.881 3.646 0.000) 6.092 12.184 ( 10.892 -14.704 0.000) 18.299 12.201 ( 0.400 -9.691 0.000) 9.699 13.773 ( 0.659 16.204 0.000) 16.217 14.111 ( 0.403 -15.891 0.000) 15.896 14.936 ( -29.440 21.663 0.000) 36.552 15.106 ( 0.079 5.550 0.000) 5.550 15.173 ( -26.049 -5.918 0.000) 26.713 15.202 ( 0.638 -3.672 0.000) 3.727 15.354 ( -2.295 1.899 0.000) 2.979 15.379 ( -2.912 -0.151 0.000) 2.916 16.137 ( -14.071 0.022 0.000) 14.071 16.140 ( -13.752 -0.226 0.000) 13.754 16.542 ( 25.299 8.003 0.000) 26.535 16.771 ( 19.677 -15.033 0.000) 24.762 16.994 ( 4.656 1.046 0.000) 4.772 17.013 ( 4.199 -0.718 0.000) 4.260 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 11.075 2.119 0.000) 11.276 0.832 ( 3.583 -12.388 0.000) 12.896 0.896 ( 14.610 7.322 0.000) 16.342 1.082 ( 10.365 -11.006 0.000) 15.118 1.410 ( 2.815 6.515 0.000) 7.097 1.440 ( 4.202 9.177 0.000) 10.094 1.551 ( 7.313 8.731 0.000) 11.389 1.577 ( 2.372 -1.541 0.000) 2.828 1.650 ( -4.914 -2.923 0.000) 5.718 1.682 ( -0.038 -4.818 0.000) 4.818 1.771 ( -1.422 3.004 0.000) 3.324 1.809 ( -12.401 0.323 0.000) 12.406 1.841 ( -9.732 -2.462 0.000) 10.039 1.878 ( -4.621 -5.774 0.000) 7.395 1.962 ( -7.128 3.361 0.000) 7.881 2.009 ( 12.409 6.155 0.000) 13.851 2.084 ( -6.881 -3.441 0.000) 7.694 2.174 ( -6.917 1.529 0.000) 7.084 2.251 ( 14.986 -17.654 0.000) 23.158 2.278 ( -7.851 -3.516 0.000) 8.602 2.340 ( 0.615 7.576 0.000) 7.601 2.485 ( 1.223 -2.816 0.000) 3.070 2.495 ( -9.549 5.850 0.000) 11.198 2.635 ( -7.477 -7.197 0.000) 10.378 2.706 ( -6.466 3.677 0.000) 7.438 2.750 ( -6.903 2.756 0.000) 7.433 2.761 ( -7.210 -2.974 0.000) 7.799 2.802 ( -4.233 -1.750 0.000) 4.581 2.892 ( 8.741 -0.754 0.000) 8.774 2.951 ( 8.575 -6.178 0.000) 10.569 2.993 ( -4.893 3.048 0.000) 5.765 3.032 ( -3.715 -0.831 0.000) 3.807 3.149 ( 7.671 16.267 0.000) 17.985 3.292 ( 8.182 4.957 0.000) 9.566 3.351 ( 10.653 -1.214 0.000) 10.722 3.418 ( 5.579 -10.015 0.000) 11.464 3.479 ( 0.475 4.655 0.000) 4.679 3.560 ( -1.351 0.407 0.000) 1.411 3.569 ( -2.941 -4.038 0.000) 4.996 3.574 ( -0.843 -0.343 0.000) 0.910 3.723 ( 7.353 0.739 0.000) 7.390 3.740 ( 5.325 -0.370 0.000) 5.338 3.867 ( 8.895 2.659 0.000) 9.284 3.928 ( 8.557 -3.254 0.000) 9.155 4.200 ( 6.514 2.179 0.000) 6.869 4.241 ( 6.503 -1.648 0.000) 6.709 4.291 ( -6.604 4.051 0.000) 7.748 4.380 ( -5.194 -4.369 0.000) 6.787 4.477 ( 0.285 6.171 0.000) 6.178 4.520 ( -0.403 4.345 0.000) 4.364 4.611 ( 1.122 -4.311 0.000) 4.455 4.623 ( -0.010 -7.805 0.000) 7.805 4.720 ( 1.687 2.186 0.000) 2.761 4.770 ( -0.526 -2.345 0.000) 2.403 5.034 ( 8.212 9.129 0.000) 12.279 5.205 ( -6.436 6.066 0.000) 8.844 5.211 ( 6.677 -7.565 0.000) 10.091 5.319 ( -5.051 -4.673 0.000) 6.881 5.570 ( 4.223 -0.044 0.000) 4.223 5.592 ( 6.365 -2.442 0.000) 6.817 5.768 ( 1.035 2.447 0.000) 2.657 5.834 ( -3.015 -3.665 0.000) 4.746 5.985 ( -5.433 1.663 0.000) 5.682 6.013 ( -7.023 -1.015 0.000) 7.096 6.273 ( 23.035 5.823 0.000) 23.759 6.454 ( 19.795 -13.006 0.000) 23.685 6.493 ( 5.740 1.952 0.000) 6.063 6.512 ( 6.347 -0.558 0.000) 6.371 6.581 ( 6.572 3.632 0.000) 7.508 6.682 ( 4.308 -5.196 0.000) 6.750 6.934 ( -1.801 1.498 0.000) 2.343 6.976 ( -1.946 -2.560 0.000) 3.216 7.054 ( 6.456 3.707 0.000) 7.445 7.133 ( 9.880 -3.643 0.000) 10.530 7.152 ( -2.954 2.019 0.000) 3.578 7.178 ( -3.166 -0.182 0.000) 3.172 7.750 ( -5.199 18.388 0.000) 19.109 7.967 ( -6.464 7.052 0.000) 9.566 8.032 ( -10.720 -9.688 0.000) 14.450 8.138 ( -5.915 -9.255 0.000) 10.983 9.154 ( 5.470 10.449 0.000) 11.794 9.355 ( 2.897 -8.681 0.000) 9.152 9.373 ( 6.069 1.039 0.000) 6.157 9.413 ( 8.165 -2.842 0.000) 8.645 9.761 ( 5.674 4.138 0.000) 7.023 9.837 ( -0.194 -3.033 0.000) 3.039 9.887 ( -1.152 1.721 0.000) 2.071 9.915 ( -1.767 -1.016 0.000) 2.038 10.751 ( 59.412 1.603 0.000) 59.434 10.781 ( 55.008 -1.203 0.000) 55.022 12.040 ( 1.059 6.968 0.000) 7.048 12.128 ( 4.792 6.483 0.000) 8.062 12.208 ( 0.162 -8.956 0.000) 8.957 12.313 ( 3.705 -11.497 0.000) 12.079 13.782 ( -0.185 15.772 0.000) 15.773 14.118 ( -0.015 -16.095 0.000) 16.095 14.556 ( -10.939 11.089 0.000) 15.577 14.737 ( -14.915 -6.550 0.000) 16.290 15.092 ( -2.539 6.862 0.000) 7.316 15.213 ( -0.101 -4.775 0.000) 4.776 15.324 ( -1.163 1.889 0.000) 2.218 15.357 ( -0.688 -1.253 0.000) 1.429 15.738 ( -23.457 0.097 0.000) 23.457 15.741 ( -24.260 -0.090 0.000) 24.260 16.939 ( 13.874 3.968 0.000) 14.430 17.028 ( 8.261 -4.415 0.000) 9.367 17.097 ( 4.855 0.651 0.000) 4.898 17.109 ( 4.630 -0.417 0.000) 4.649 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 7.067 3.417 0.000) 7.850 0.950 ( 7.774 -5.926 0.000) 9.775 1.150 ( 9.253 4.187 0.000) 10.156 1.255 ( 4.632 -5.887 0.000) 7.491 1.414 ( 1.463 -0.449 0.000) 1.530 1.417 ( -16.221 2.896 0.000) 16.477 1.433 ( -1.822 -1.856 0.000) 2.601 1.475 ( -11.715 -2.947 0.000) 12.080 1.643 ( -2.492 1.540 0.000) 2.930 1.656 ( 3.513 4.436 0.000) 5.659 1.750 ( -3.145 0.640 0.000) 3.209 1.751 ( 4.558 1.293 0.000) 4.737 1.773 ( 2.820 0.891 0.000) 2.958 1.776 ( -2.005 -2.740 0.000) 3.396 1.861 ( -3.274 3.331 0.000) 4.671 1.997 ( -8.133 0.167 0.000) 8.135 2.052 ( 2.679 -2.185 0.000) 3.457 2.139 ( -1.971 -4.508 0.000) 4.921 2.243 ( -6.094 5.323 0.000) 8.091 2.362 ( -0.212 -5.047 0.000) 5.051 2.383 ( 1.296 5.376 0.000) 5.530 2.497 ( 8.288 0.823 0.000) 8.328 2.527 ( -1.979 -6.064 0.000) 6.379 2.544 ( -6.187 -0.499 0.000) 6.207 2.630 ( -0.054 3.006 0.000) 3.006 2.649 ( 1.928 2.370 0.000) 3.055 2.687 ( -0.480 -1.775 0.000) 1.838 2.751 ( 12.462 -9.204 0.000) 15.492 2.873 ( -5.391 4.792 0.000) 7.213 2.930 ( -4.696 -0.882 0.000) 4.778 3.070 ( 7.895 0.300 0.000) 7.901 3.139 ( 8.084 -6.604 0.000) 10.439 3.335 ( -5.054 1.907 0.000) 5.402 3.344 ( 7.512 11.322 0.000) 13.587 3.389 ( -8.912 -3.179 0.000) 9.462 3.466 ( -2.699 0.736 0.000) 2.797 3.480 ( -4.556 -2.031 0.000) 4.988 3.516 ( 3.269 6.431 0.000) 7.214 3.595 ( 7.133 -1.627 0.000) 7.316 3.599 ( 4.025 -6.085 0.000) 7.296 3.866 ( 7.054 1.462 0.000) 7.204 3.903 ( 8.991 -2.244 0.000) 9.267 3.996 ( 3.569 3.706 0.000) 5.145 4.073 ( 4.856 -3.983 0.000) 6.281 4.183 ( -3.037 5.380 0.000) 6.178 4.271 ( -0.859 1.912 0.000) 2.096 4.286 ( -3.425 -4.804 0.000) 5.900 4.299 ( -2.029 -1.041 0.000) 2.281 4.460 ( -1.078 6.425 0.000) 6.515 4.496 ( -1.792 6.531 0.000) 6.772 4.594 ( -0.478 -6.301 0.000) 6.319 4.622 ( -0.135 -5.743 0.000) 5.745 4.765 ( 3.957 3.734 0.000) 5.441 4.837 ( 7.027 -3.242 0.000) 7.739 5.055 ( -7.867 6.749 0.000) 10.365 5.188 ( -7.502 -5.647 0.000) 9.390 5.237 ( 10.222 5.535 0.000) 11.625 5.345 ( 6.570 -4.244 0.000) 7.822 5.665 ( -10.001 1.044 0.000) 10.056 5.676 ( 5.978 2.428 0.000) 6.452 5.706 ( -9.187 -2.999 0.000) 9.664 5.757 ( 8.817 -5.323 0.000) 10.300 5.872 ( -3.155 5.358 0.000) 6.218 5.975 ( -0.720 -4.652 0.000) 4.707 6.598 ( 4.814 2.776 0.000) 5.558 6.637 ( 5.422 -1.050 0.000) 5.522 6.664 ( 10.005 3.345 0.000) 10.550 6.722 ( 6.796 2.415 0.000) 7.213 6.741 ( 5.382 -3.910 0.000) 6.652 6.788 ( 6.058 -4.004 0.000) 7.262 6.938 ( 1.809 0.926 0.000) 2.033 6.953 ( 1.514 -0.034 0.000) 1.514 7.090 ( -3.399 1.928 0.000) 3.907 7.120 ( 2.130 -0.890 0.000) 2.309 7.157 ( 2.653 6.836 0.000) 7.333 7.314 ( 6.162 -8.351 0.000) 10.378 7.732 ( 2.180 5.623 0.000) 6.031 7.810 ( -7.848 9.483 0.000) 12.309 7.847 ( -6.789 -5.130 0.000) 8.509 7.995 ( -7.577 -8.409 0.000) 11.319 9.294 ( 7.788 6.562 0.000) 10.184 9.421 ( 3.300 -5.424 0.000) 6.349 9.464 ( 2.643 2.166 0.000) 3.417 9.533 ( 1.663 -4.807 0.000) 5.087 9.752 ( -1.078 4.716 0.000) 4.838 9.819 ( -0.435 -2.143 0.000) 2.187 9.859 ( -1.545 0.400 0.000) 1.596 9.868 ( -2.895 -0.385 0.000) 2.921 11.868 ( 31.373 2.484 0.000) 31.471 11.947 ( 37.009 -5.699 0.000) 37.445 12.061 ( 0.917 5.880 0.000) 5.951 12.203 ( -0.817 -7.470 0.000) 7.515 12.331 ( 29.451 12.006 0.000) 31.804 12.560 ( 33.960 -10.255 0.000) 35.474 13.722 ( -7.954 15.624 0.000) 17.532 14.075 ( -6.672 -18.490 0.000) 19.657 14.408 ( -3.832 6.570 0.000) 7.606 14.542 ( -4.458 -6.111 0.000) 7.564 14.842 ( -25.530 11.241 0.000) 27.896 15.039 ( -24.789 -8.587 0.000) 26.234 15.302 ( -1.012 2.264 0.000) 2.480 15.318 ( -6.722 3.042 0.000) 7.378 15.343 ( -0.703 -1.646 0.000) 1.790 15.362 ( -6.968 -1.421 0.000) 7.111 17.141 ( 6.220 0.772 0.000) 6.267 17.155 ( 4.216 -0.520 0.000) 4.248 17.179 ( 2.780 0.532 0.000) 2.831 17.188 ( 2.768 -0.349 0.000) 2.790 ======================= Grid point 13 (10/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.047 ( -13.161 3.959 0.000) 13.744 1.047 ( 13.161 3.959 0.000) 13.744 1.138 ( -9.830 -4.417 0.000) 10.777 1.138 ( 9.830 -4.417 0.000) 10.777 1.358 ( -4.394 2.900 0.000) 5.264 1.358 ( 4.394 2.900 0.000) 5.264 1.441 ( -3.181 -5.268 0.000) 6.154 1.441 ( 3.181 -5.268 0.000) 6.154 1.630 ( -3.817 2.947 0.000) 4.822 1.630 ( 3.817 2.947 0.000) 4.822 1.714 ( -5.724 -4.448 0.000) 7.250 1.714 ( 5.724 -4.448 0.000) 7.250 1.833 ( -3.397 4.312 0.000) 5.490 1.833 ( 3.397 4.312 0.000) 5.490 1.866 ( -5.089 1.631 0.000) 5.344 1.866 ( 5.089 1.631 0.000) 5.344 2.116 ( -5.112 4.938 0.000) 7.108 2.116 ( 5.112 4.938 0.000) 7.108 2.239 ( -7.179 -8.123 0.000) 10.841 2.239 ( 7.179 -8.123 0.000) 10.841 2.418 ( -3.680 1.088 0.000) 3.837 2.418 ( 3.680 1.088 0.000) 3.837 2.491 ( -2.072 -4.806 0.000) 5.233 2.491 ( 2.072 -4.806 0.000) 5.233 2.705 ( -5.530 6.354 0.000) 8.423 2.705 ( 5.530 6.354 0.000) 8.423 2.768 ( -6.583 0.285 0.000) 6.589 2.768 ( 6.583 0.285 0.000) 6.589 3.015 ( -16.073 1.817 0.000) 16.175 3.015 ( 16.073 1.817 0.000) 16.175 3.097 ( -12.737 -7.052 0.000) 14.559 3.097 ( 12.737 -7.052 0.000) 14.559 3.298 ( -6.262 1.179 0.000) 6.372 3.298 ( 6.262 1.179 0.000) 6.372 3.361 ( -6.398 -4.444 0.000) 7.790 3.361 ( 6.398 -4.444 0.000) 7.790 3.519 ( -3.481 9.465 0.000) 10.085 3.519 ( 3.481 9.465 0.000) 10.085 3.663 ( -0.767 -4.696 0.000) 4.759 3.663 ( 0.767 -4.696 0.000) 4.759 4.002 ( -3.839 3.420 0.000) 5.141 4.002 ( 3.839 3.420 0.000) 5.141 4.068 ( -5.969 -3.342 0.000) 6.841 4.068 ( 5.969 -3.342 0.000) 6.841 4.199 ( -4.775 2.575 0.000) 5.425 4.199 ( 4.775 2.575 0.000) 5.425 4.241 ( -0.707 -1.636 0.000) 1.782 4.241 ( 0.707 -1.636 0.000) 1.782 4.461 ( -1.161 7.225 0.000) 7.318 4.461 ( 1.161 7.225 0.000) 7.318 4.608 ( -1.040 -7.143 0.000) 7.219 4.608 ( 1.040 -7.143 0.000) 7.219 4.892 ( -7.635 6.745 0.000) 10.188 4.892 ( 7.635 6.745 0.000) 10.188 5.015 ( -9.166 -5.008 0.000) 10.445 5.015 ( 9.166 -5.008 0.000) 10.445 5.448 ( -10.519 1.974 0.000) 10.703 5.448 ( 10.519 1.974 0.000) 10.703 5.503 ( -9.118 -3.158 0.000) 9.649 5.503 ( 9.118 -3.158 0.000) 9.649 5.796 ( -5.006 5.055 0.000) 7.114 5.796 ( 5.006 5.055 0.000) 7.114 5.913 ( -5.601 -6.120 0.000) 8.296 5.913 ( 5.601 -6.120 0.000) 8.296 6.688 ( -3.463 2.179 0.000) 4.091 6.688 ( 3.463 2.179 0.000) 4.091 6.730 ( -3.442 -1.504 0.000) 3.757 6.730 ( 3.443 -1.504 0.000) 3.757 6.858 ( -6.230 3.002 0.000) 6.915 6.858 ( 6.230 3.002 0.000) 6.915 6.922 ( -6.282 -2.960 0.000) 6.944 6.922 ( 6.282 -2.960 0.000) 6.944 7.140 ( -4.397 7.221 0.000) 8.454 7.140 ( 4.397 7.221 0.000) 8.454 7.296 ( -8.759 -7.637 0.000) 11.621 7.296 ( 8.759 -7.637 0.000) 11.621 7.729 ( -1.304 6.164 0.000) 6.300 7.729 ( 1.304 6.164 0.000) 6.300 7.846 ( -6.135 -5.111 0.000) 7.985 7.846 ( 6.135 -5.111 0.000) 7.985 9.455 ( -7.149 1.073 0.000) 7.229 9.455 ( 7.149 1.073 0.000) 7.229 9.475 ( -1.523 -0.797 0.000) 1.718 9.475 ( 1.523 -0.797 0.000) 1.718 9.796 ( -3.809 1.481 0.000) 4.087 9.796 ( 3.809 1.481 0.000) 4.087 9.829 ( -1.267 -1.533 0.000) 1.989 9.829 ( 1.267 -1.533 0.000) 1.989 12.068 ( -0.936 4.079 0.000) 4.185 12.068 ( 0.936 4.079 0.000) 4.185 12.170 ( -2.709 -5.569 0.000) 6.193 12.170 ( 2.709 -5.569 0.000) 6.193 13.274 ( -39.231 13.215 0.000) 41.397 13.274 ( 39.231 13.215 0.000) 41.397 13.563 ( -46.066 -14.335 0.000) 48.245 13.563 ( 46.066 -14.335 0.000) 48.245 14.425 ( -7.619 8.542 0.000) 11.446 14.425 ( 7.619 8.542 0.000) 11.446 14.584 ( -11.420 -6.788 0.000) 13.285 14.584 ( 11.420 -6.788 0.000) 13.285 15.285 ( -0.408 2.426 0.000) 2.460 15.285 ( 0.408 2.426 0.000) 2.460 15.330 ( -0.446 -1.804 0.000) 1.859 15.330 ( 0.446 -1.804 0.000) 1.859 17.203 ( -0.532 0.434 0.000) 0.687 17.203 ( 0.532 0.434 0.000) 0.687 17.211 ( -0.874 -0.247 0.000) 0.908 17.211 ( 0.874 -0.247 0.000) 0.908 ======================= Grid point 27 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.386 ( 0.000 0.000 18.980) 18.980 0.406 ( 0.000 0.000 19.654) 19.654 0.729 ( 0.000 0.000 33.708) 33.708 1.012 ( 0.000 0.000 -15.499) 15.499 1.048 ( 0.000 0.000 11.219) 11.219 1.101 ( 0.000 0.000 9.255) 9.255 1.298 ( 0.000 0.000 -0.096) 0.096 1.621 ( 0.000 0.000 -0.128) 0.128 1.752 ( 0.000 0.000 0.456) 0.456 1.880 ( 0.000 0.000 -0.784) 0.784 1.893 ( 0.000 0.000 -4.642) 4.642 1.969 ( 0.000 0.000 0.262) 0.262 2.034 ( 0.000 0.000 -18.773) 18.773 2.089 ( 0.000 0.000 -3.805) 3.805 2.133 ( 0.000 0.000 4.240) 4.240 2.148 ( 0.000 0.000 -2.288) 2.288 2.182 ( 0.000 0.000 0.417) 0.417 2.328 ( 0.000 0.000 1.496) 1.496 2.334 ( 0.000 0.000 9.292) 9.292 2.399 ( 0.000 0.000 0.077) 0.077 2.442 ( 0.000 0.000 -1.374) 1.374 2.485 ( 0.000 0.000 -1.198) 1.198 2.500 ( 0.000 0.000 -8.914) 8.914 2.639 ( 0.000 0.000 -1.123) 1.123 2.692 ( 0.000 0.000 3.190) 3.190 2.732 ( 0.000 0.000 -1.847) 1.847 2.814 ( 0.000 0.000 -4.832) 4.832 2.833 ( 0.000 0.000 -1.155) 1.155 2.842 ( 0.000 0.000 -15.415) 15.415 2.917 ( 0.000 0.000 -1.947) 1.947 2.985 ( 0.000 0.000 -8.546) 8.546 2.990 ( 0.000 0.000 1.151) 1.151 3.178 ( 0.000 0.000 8.048) 8.048 3.193 ( 0.000 0.000 7.455) 7.455 3.224 ( 0.000 0.000 -1.369) 1.369 3.255 ( 0.000 0.000 4.531) 4.531 3.434 ( 0.000 0.000 2.013) 2.013 3.518 ( 0.000 0.000 6.147) 6.147 3.540 ( 0.000 0.000 12.517) 12.517 3.587 ( 0.000 0.000 -0.566) 0.566 3.596 ( 0.000 0.000 8.512) 8.512 3.624 ( 0.000 0.000 -3.493) 3.493 3.767 ( 0.000 0.000 7.521) 7.521 3.847 ( 0.000 0.000 2.012) 2.012 3.945 ( 0.000 0.000 4.297) 4.297 4.088 ( 0.000 0.000 3.377) 3.377 4.184 ( 0.000 0.000 -9.256) 9.256 4.381 ( 0.000 0.000 -4.679) 4.679 4.408 ( 0.000 0.000 -5.006) 5.006 4.479 ( 0.000 0.000 -2.007) 2.007 4.514 ( 0.000 0.000 -4.380) 4.380 4.557 ( 0.000 0.000 5.167) 5.167 4.654 ( 0.000 0.000 -1.251) 1.251 4.709 ( 0.000 0.000 2.617) 2.617 4.842 ( 0.000 0.000 -4.601) 4.601 5.007 ( 0.000 0.000 -3.011) 3.011 5.387 ( 0.000 0.000 -3.114) 3.114 5.390 ( 0.000 0.000 -4.414) 4.414 5.396 ( 0.000 0.000 2.082) 2.082 5.561 ( 0.000 0.000 3.939) 3.939 5.637 ( 0.000 0.000 -2.818) 2.818 5.642 ( 0.000 0.000 -7.102) 7.102 5.684 ( 0.000 0.000 -5.595) 5.595 5.947 ( 0.000 0.000 -2.961) 2.961 6.095 ( 0.000 0.000 -1.057) 1.057 6.152 ( 0.000 0.000 -11.325) 11.325 6.312 ( 0.000 0.000 8.678) 8.678 6.319 ( 0.000 0.000 -1.109) 1.109 6.491 ( 0.000 0.000 -13.644) 13.644 6.663 ( 0.000 0.000 11.038) 11.038 6.721 ( 0.000 0.000 -0.208) 0.208 6.825 ( 0.000 0.000 -3.436) 3.436 7.024 ( 0.000 0.000 3.122) 3.122 7.087 ( 0.000 0.000 1.375) 1.375 7.325 ( 0.000 0.000 8.551) 8.551 7.358 ( 0.000 0.000 12.368) 12.368 7.993 ( 0.000 0.000 -3.940) 3.940 8.319 ( 0.000 0.000 -6.330) 6.330 8.349 ( 0.000 0.000 4.587) 4.587 8.416 ( 0.000 0.000 -0.093) 0.093 8.666 ( 0.000 0.000 2.495) 2.495 8.882 ( 0.000 0.000 2.877) 2.877 9.160 ( 0.000 0.000 35.024) 35.024 9.185 ( 0.000 0.000 -3.418) 3.418 9.538 ( 0.000 0.000 38.452) 38.452 9.796 ( 0.000 0.000 -6.823) 6.823 9.830 ( 0.000 0.000 5.656) 5.656 10.036 ( 0.000 0.000 5.476) 5.476 10.048 ( 0.000 0.000 3.668) 3.668 10.231 ( 0.000 0.000 9.094) 9.094 11.960 ( 0.000 0.000 0.306) 0.306 11.969 ( 0.000 0.000 0.292) 0.292 12.006 ( 0.000 0.000 5.863) 5.863 12.940 ( 0.000 0.000 -1.854) 1.854 13.584 ( 0.000 0.000 0.236) 0.236 14.283 ( 0.000 0.000 -0.318) 0.318 14.475 ( 0.000 0.000 -1.105) 1.105 15.019 ( 0.000 0.000 -1.817) 1.817 15.280 ( 0.000 0.000 0.009) 0.009 15.331 ( 0.000 0.000 -0.012) 0.012 15.357 ( 0.000 0.000 -25.226) 25.226 15.372 ( 0.000 0.000 0.524) 0.524 15.798 ( 0.000 0.000 -12.402) 12.402 15.815 ( 0.000 0.000 -12.229) 12.229 16.678 ( 0.000 0.000 24.331) 24.331 16.976 ( 0.000 0.000 5.000) 5.000 17.015 ( 0.000 0.000 3.984) 3.984 17.305 ( 0.000 0.000 1.113) 1.113 ======================= Grid point 28 (12/50) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 14.384 0.000 11.213) 18.238 0.546 ( 12.282 0.000 13.067) 17.933 0.948 ( -4.894 0.000 -12.493) 13.417 1.012 ( 18.554 0.000 19.156) 26.668 1.104 ( 7.545 0.000 5.897) 9.576 1.224 ( 8.816 0.000 7.024) 11.272 1.261 ( 0.103 0.000 0.502) 0.512 1.634 ( 3.325 0.000 -1.815) 3.788 1.722 ( -2.031 0.000 -0.698) 2.147 1.853 ( -11.314 0.000 -3.020) 11.710 1.853 ( -2.496 0.000 0.820) 2.627 1.937 ( -2.933 0.000 0.343) 2.953 1.945 ( -1.410 0.000 -2.406) 2.789 1.965 ( -6.108 0.000 -5.094) 7.953 2.090 ( -8.700 0.000 -1.733) 8.871 2.129 ( 2.823 0.000 -12.111) 12.436 2.161 ( -5.689 0.000 3.979) 6.942 2.185 ( -13.659 0.000 -0.799) 13.682 2.342 ( -6.784 0.000 -0.894) 6.842 2.420 ( -0.177 0.000 -2.253) 2.260 2.439 ( 10.458 0.000 11.181) 15.310 2.460 ( 4.015 0.000 -2.939) 4.975 2.500 ( -3.172 0.000 -9.186) 9.718 2.597 ( -11.540 0.000 -3.028) 11.931 2.690 ( 0.263 0.000 -1.534) 1.556 2.757 ( 4.799 0.000 -2.932) 5.624 2.814 ( 0.126 0.000 -2.776) 2.779 2.852 ( 5.012 0.000 1.888) 5.356 2.897 ( -0.912 0.000 -10.861) 10.899 2.900 ( -6.165 0.000 -0.076) 6.166 2.960 ( -1.827 0.000 -1.723) 2.512 2.994 ( 0.353 0.000 -0.451) 0.573 3.065 ( 0.650 0.000 -4.068) 4.119 3.120 ( -6.551 0.000 -3.594) 7.472 3.132 ( -3.730 0.000 8.256) 9.059 3.337 ( 4.964 0.000 -0.028) 4.964 3.506 ( 4.148 0.000 3.008) 5.123 3.557 ( 4.074 0.000 7.846) 8.841 3.614 ( 2.081 0.000 0.574) 2.159 3.621 ( 0.176 0.000 0.975) 0.990 3.675 ( 6.173 0.000 7.509) 9.721 3.732 ( 13.041 0.000 11.226) 17.207 3.786 ( -5.062 0.000 1.606) 5.311 3.873 ( 9.162 0.000 8.411) 12.437 4.064 ( 9.133 0.000 4.718) 10.279 4.141 ( 5.822 0.000 2.884) 6.497 4.236 ( 3.473 0.000 -7.603) 8.359 4.393 ( -5.391 0.000 -4.470) 7.003 4.433 ( 0.357 0.000 -4.537) 4.551 4.482 ( 0.514 0.000 -0.688) 0.859 4.547 ( 1.917 0.000 -10.332) 10.509 4.611 ( 4.964 0.000 4.350) 6.601 4.664 ( 1.050 0.000 -4.150) 4.281 4.805 ( 2.647 0.000 -3.874) 4.692 4.826 ( -1.220 0.000 -2.788) 3.043 5.111 ( 6.952 0.000 -3.777) 7.911 5.342 ( -4.250 0.000 3.686) 5.626 5.414 ( 2.828 0.000 -4.379) 5.213 5.420 ( 3.686 0.000 -4.160) 5.559 5.526 ( -0.736 0.000 4.144) 4.209 5.653 ( 3.346 0.000 -4.024) 5.233 5.797 ( 12.639 0.000 -4.365) 13.371 5.928 ( 3.643 0.000 -4.301) 5.637 5.936 ( 9.894 0.000 -11.441) 15.126 6.063 ( -3.678 0.000 2.360) 4.370 6.181 ( 3.140 0.000 -11.429) 11.853 6.347 ( 2.188 0.000 -0.964) 2.391 6.401 ( 7.735 0.000 6.016) 9.799 6.519 ( 2.600 0.000 -13.552) 13.799 6.720 ( 5.218 0.000 11.041) 12.212 6.760 ( 3.570 0.000 -5.070) 6.201 6.834 ( 0.870 0.000 -3.858) 3.955 7.004 ( -1.702 0.000 3.306) 3.718 7.074 ( -0.923 0.000 2.072) 2.268 7.350 ( -0.816 0.000 12.168) 12.195 7.356 ( 3.243 0.000 9.531) 10.067 7.940 ( -17.921 0.000 25.042) 30.794 7.960 ( -3.257 0.000 -4.012) 5.167 8.251 ( -5.489 0.000 -3.893) 6.729 8.395 ( -0.702 0.000 2.457) 2.555 8.926 ( 3.924 0.000 1.720) 4.285 9.011 ( 14.932 0.000 -10.269) 18.122 9.209 ( 4.125 0.000 -2.825) 5.000 9.473 ( 24.288 0.000 24.542) 34.528 9.679 ( -3.261 0.000 11.631) 12.079 9.787 ( -0.785 0.000 -6.664) 6.710 10.004 ( 35.126 0.000 34.013) 48.895 10.008 ( -3.211 0.000 3.542) 4.781 10.019 ( -0.864 0.000 5.809) 5.872 10.332 ( 13.644 0.000 15.497) 20.648 11.952 ( -0.057 0.000 0.079) 0.097 12.013 ( 2.539 0.000 0.574) 2.603 12.118 ( 6.748 0.000 -3.031) 7.398 12.745 ( -11.142 0.000 6.836) 13.072 13.595 ( 0.894 0.000 0.182) 0.913 14.283 ( -0.040 0.000 -0.773) 0.774 14.455 ( -1.909 0.000 -1.204) 2.257 15.028 ( -19.501 0.000 -15.038) 24.626 15.030 ( 0.357 0.000 -0.802) 0.878 15.262 ( 0.158 0.000 1.544) 1.552 15.325 ( -1.023 0.000 -0.571) 1.172 15.375 ( -0.027 0.000 0.237) 0.239 16.112 ( 12.656 0.000 -10.154) 16.226 16.114 ( 13.414 0.000 -11.976) 17.982 16.559 ( -5.761 0.000 12.654) 13.904 16.716 ( -16.129 0.000 0.174) 16.130 17.086 ( 4.862 0.000 5.533) 7.366 17.228 ( -1.682 0.000 5.696) 5.939 ======================= Grid point 29 (13/50) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 8.815 0.000 8.652) 12.351 0.853 ( 4.416 0.000 -6.100) 7.531 0.879 ( 10.954 0.000 0.789) 10.982 1.262 ( 3.791 0.000 1.666) 4.141 1.331 ( 11.724 0.000 1.707) 11.848 1.385 ( 10.403 0.000 5.534) 11.783 1.402 ( 8.238 0.000 0.678) 8.265 1.624 ( -6.056 0.000 -3.721) 7.108 1.629 ( -4.152 0.000 1.136) 4.304 1.697 ( -4.278 0.000 -2.319) 4.866 1.780 ( -16.849 0.000 -0.727) 16.865 1.782 ( -6.357 0.000 -1.267) 6.482 1.869 ( -1.311 0.000 -1.338) 1.873 1.899 ( -7.495 0.000 0.173) 7.497 1.973 ( 2.223 0.000 2.121) 3.072 1.988 ( -1.538 0.000 -3.197) 3.548 2.064 ( 1.990 0.000 5.497) 5.846 2.193 ( 0.229 0.000 -3.779) 3.786 2.245 ( -0.836 0.000 -9.074) 9.112 2.291 ( -5.933 0.000 3.547) 6.912 2.368 ( -8.215 0.000 -5.519) 9.897 2.372 ( -6.825 0.000 -4.373) 8.106 2.592 ( -5.038 0.000 -6.694) 8.378 2.625 ( -1.578 0.000 2.585) 3.028 2.652 ( 4.343 0.000 -9.101) 10.084 2.737 ( -3.995 0.000 2.650) 4.794 2.765 ( -2.963 0.000 -1.932) 3.537 2.806 ( -0.294 0.000 0.452) 0.539 2.892 ( -2.626 0.000 -0.359) 2.651 2.917 ( 6.479 0.000 -7.195) 9.683 2.957 ( -4.533 0.000 2.741) 5.298 2.973 ( -6.656 0.000 -3.501) 7.521 3.021 ( 9.841 0.000 3.641) 10.493 3.150 ( 9.682 0.000 -9.125) 13.304 3.242 ( 8.452 0.000 -4.381) 9.520 3.389 ( 0.050 0.000 -1.464) 1.464 3.563 ( -0.639 0.000 0.209) 0.672 3.612 ( 0.144 0.000 3.466) 3.469 3.633 ( -5.845 0.000 1.617) 6.065 3.668 ( 5.790 0.000 8.783) 10.520 3.731 ( 4.979 0.000 -0.557) 5.010 3.797 ( 5.110 0.000 6.229) 8.057 3.964 ( 8.624 0.000 9.415) 12.768 4.071 ( 9.005 0.000 9.035) 12.756 4.204 ( -8.294 0.000 -4.954) 9.661 4.241 ( 5.703 0.000 4.483) 7.254 4.297 ( 7.466 0.000 4.467) 8.700 4.305 ( 1.469 0.000 -4.311) 4.555 4.407 ( -6.702 0.000 -7.022) 9.707 4.464 ( 1.179 0.000 -0.031) 1.179 4.581 ( 2.358 0.000 -4.568) 5.141 4.688 ( 1.208 0.000 -4.151) 4.323 4.713 ( 1.772 0.000 2.256) 2.869 4.853 ( 6.770 0.000 -2.400) 7.183 4.858 ( 3.404 0.000 4.604) 5.726 5.215 ( 4.094 0.000 -3.219) 5.208 5.241 ( -4.960 0.000 4.635) 6.789 5.475 ( -2.784 0.000 7.556) 8.053 5.500 ( 5.178 0.000 -3.738) 6.386 5.564 ( 8.032 0.000 -5.340) 9.645 5.731 ( 3.095 0.000 -2.078) 3.728 5.929 ( -7.873 0.000 4.337) 8.989 5.944 ( 2.077 0.000 -3.457) 4.033 6.040 ( -4.356 0.000 1.047) 4.480 6.159 ( 18.225 0.000 -6.456) 19.335 6.294 ( 9.070 0.000 -8.459) 12.402 6.455 ( 8.808 0.000 -5.969) 10.640 6.568 ( 6.781 0.000 1.468) 6.938 6.591 ( 4.166 0.000 -13.210) 13.851 6.831 ( 2.236 0.000 -12.359) 12.560 6.845 ( 4.538 0.000 4.469) 6.369 6.873 ( 4.655 0.000 5.222) 6.996 6.967 ( -1.084 0.000 1.883) 2.172 7.052 ( -1.550 0.000 2.477) 2.922 7.328 ( -1.102 0.000 11.779) 11.831 7.467 ( 7.485 0.000 12.094) 14.223 7.752 ( -2.226 0.000 20.412) 20.533 7.852 ( -7.365 0.000 -4.018) 8.390 8.113 ( -7.483 0.000 -0.641) 7.510 8.307 ( -6.935 0.000 4.367) 8.196 9.044 ( 7.562 0.000 1.656) 7.742 9.266 ( 9.701 0.000 -7.120) 12.033 9.339 ( 7.820 0.000 -2.885) 8.335 9.638 ( 0.015 0.000 8.907) 8.907 9.733 ( -1.582 0.000 -1.753) 2.362 9.800 ( 3.093 0.000 0.192) 3.099 9.936 ( -3.609 0.000 3.044) 4.721 9.968 ( -3.058 0.000 3.541) 4.679 11.001 ( 54.360 0.000 25.291) 59.955 11.039 ( 52.758 0.000 24.708) 58.257 11.970 ( 1.820 0.000 0.152) 1.826 12.067 ( 2.976 0.000 -0.728) 3.063 12.223 ( 4.093 0.000 -2.312) 4.701 12.583 ( -3.606 0.000 7.092) 7.956 13.606 ( -0.442 0.000 -0.472) 0.647 14.279 ( -0.366 0.000 -2.123) 2.155 14.403 ( -2.622 0.000 -0.490) 2.668 14.715 ( -10.247 0.000 -5.884) 11.816 15.015 ( -2.746 0.000 0.628) 2.817 15.279 ( 1.105 0.000 1.475) 1.843 15.299 ( -1.296 0.000 -0.247) 1.320 15.371 ( -0.360 0.000 0.282) 0.457 15.924 ( -24.606 0.000 16.664) 29.717 15.943 ( -23.235 0.000 16.806) 28.676 16.717 ( 14.744 0.000 -15.106) 21.109 16.732 ( 11.610 0.000 -22.884) 25.661 17.170 ( 2.978 0.000 3.073) 4.279 17.218 ( -0.186 0.000 2.768) 2.774 ======================= Grid point 30 (14/50) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 3.096 0.000 5.675) 6.465 0.942 ( 8.290 0.000 -6.300) 10.412 1.152 ( 10.423 0.000 4.204) 11.239 1.317 ( -0.511 0.000 -1.397) 1.487 1.378 ( -18.983 0.000 -0.004) 18.983 1.464 ( -3.613 0.000 1.548) 3.930 1.480 ( -7.602 0.000 -3.191) 8.244 1.503 ( 9.702 0.000 2.754) 10.085 1.554 ( 0.965 0.000 0.639) 1.157 1.654 ( 11.416 0.000 -1.807) 11.558 1.679 ( -4.741 0.000 2.948) 5.583 1.708 ( 6.842 0.000 -0.369) 6.852 1.739 ( -7.428 0.000 -1.240) 7.531 1.879 ( -2.882 0.000 2.973) 4.141 1.924 ( -3.070 0.000 -0.991) 3.226 1.925 ( -1.805 0.000 0.328) 1.834 2.059 ( -10.050 0.000 -0.160) 10.051 2.151 ( -8.039 0.000 -3.076) 8.607 2.154 ( 4.221 0.000 -3.618) 5.559 2.329 ( 4.849 0.000 -2.935) 5.668 2.417 ( 5.750 0.000 -13.496) 14.670 2.428 ( 3.775 0.000 0.543) 3.814 2.487 ( 3.908 0.000 -1.942) 4.364 2.492 ( -5.240 0.000 -2.720) 5.904 2.565 ( -4.152 0.000 -1.973) 4.597 2.674 ( -7.332 0.000 -1.917) 7.579 2.711 ( -8.429 0.000 0.165) 8.430 2.735 ( -5.685 0.000 -10.171) 11.652 2.778 ( 0.625 0.000 -2.350) 2.431 2.925 ( 6.026 0.000 -7.308) 9.472 3.057 ( 4.926 0.000 -10.712) 11.790 3.153 ( 13.023 0.000 9.512) 16.127 3.216 ( 7.862 0.000 2.200) 8.164 3.328 ( 5.486 0.000 -2.320) 5.956 3.347 ( -5.415 0.000 -0.646) 5.454 3.417 ( 9.544 0.000 -13.348) 16.409 3.419 ( -10.437 0.000 0.211) 10.439 3.534 ( -1.490 0.000 2.582) 2.981 3.617 ( -1.692 0.000 5.494) 5.749 3.757 ( 1.401 0.000 5.505) 5.680 3.872 ( 7.629 0.000 -4.574) 8.895 3.874 ( 2.112 0.000 5.115) 5.534 3.990 ( -8.781 0.000 -6.429) 10.883 4.115 ( 5.979 0.000 7.015) 9.217 4.192 ( -3.737 0.000 -4.760) 6.052 4.273 ( 2.187 0.000 4.136) 4.679 4.327 ( 0.415 0.000 7.396) 7.407 4.333 ( 1.652 0.000 -1.678) 2.355 4.403 ( 1.073 0.000 5.471) 5.575 4.463 ( -1.601 0.000 3.316) 3.683 4.646 ( 2.968 0.000 -1.674) 3.408 4.701 ( -0.133 0.000 -1.903) 1.907 4.734 ( 3.045 0.000 4.678) 5.582 4.967 ( 7.544 0.000 7.901) 10.924 4.968 ( -1.606 0.000 -0.098) 1.609 5.232 ( 7.719 0.000 3.687) 8.555 5.268 ( -1.783 0.000 2.004) 2.682 5.426 ( 2.207 0.000 4.010) 4.578 5.615 ( 5.454 0.000 -1.703) 5.714 5.704 ( -8.778 0.000 3.633) 9.500 5.755 ( 8.092 0.000 -3.671) 8.886 5.788 ( -2.250 0.000 0.787) 2.384 5.856 ( -10.432 0.000 5.664) 11.870 5.981 ( 0.181 0.000 -4.220) 4.224 6.384 ( 7.320 0.000 -12.713) 14.669 6.585 ( 8.323 0.000 -3.052) 8.865 6.635 ( 3.440 0.000 -5.574) 6.550 6.655 ( 9.550 0.000 -6.306) 11.445 6.683 ( 4.929 0.000 -10.097) 11.236 6.834 ( -1.751 0.000 -13.855) 13.965 6.880 ( -3.331 0.000 6.486) 7.292 6.988 ( 11.616 0.000 4.497) 12.456 6.990 ( -4.844 0.000 1.710) 5.137 7.064 ( 7.773 0.000 5.939) 9.782 7.304 ( -1.261 0.000 9.629) 9.711 7.645 ( 8.960 0.000 14.225) 16.812 7.653 ( -11.951 0.000 -3.403) 12.426 7.787 ( 4.561 0.000 11.148) 12.044 7.963 ( -6.568 0.000 5.058) 8.290 8.139 ( -8.933 0.000 4.953) 10.215 9.231 ( 10.228 0.000 1.308) 10.311 9.418 ( 5.544 0.000 -1.679) 5.792 9.479 ( 4.135 0.000 -0.262) 4.143 9.633 ( -7.354 0.000 -1.599) 7.526 9.679 ( 4.111 0.000 3.673) 5.513 9.827 ( 0.522 0.000 -0.481) 0.710 9.872 ( -2.269 0.000 1.090) 2.518 9.892 ( -4.357 0.000 1.785) 4.709 11.829 ( 17.152 0.000 -0.908) 17.176 12.006 ( 0.652 0.000 -1.176) 1.345 12.156 ( 4.798 0.000 0.307) 4.808 12.213 ( 55.557 0.000 14.778) 57.489 12.285 ( -0.338 0.000 0.318) 0.464 12.866 ( 41.112 0.000 19.342) 45.435 13.531 ( -8.614 0.000 -2.330) 8.924 14.286 ( 2.007 0.000 -0.078) 2.008 14.371 ( -0.624 0.000 1.559) 1.679 14.601 ( -0.623 0.000 0.690) 0.930 14.775 ( -26.710 0.000 8.000) 27.882 15.275 ( -0.878 0.000 0.438) 0.981 15.295 ( -0.012 0.000 1.905) 1.905 15.354 ( -31.695 0.000 18.565) 36.732 15.363 ( -0.387 0.000 0.726) 0.823 15.459 ( -13.548 0.000 9.109) 16.325 16.963 ( 9.750 0.000 -14.858) 17.771 16.984 ( 10.451 0.000 -12.536) 16.321 17.198 ( -0.485 0.000 -1.632) 1.703 17.199 ( -2.052 0.000 -1.814) 2.739 ======================= Grid point 31 (15/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.035 ( -12.795 0.000 2.621) 13.061 1.035 ( 12.795 0.000 2.621) 13.061 1.146 ( -10.044 0.000 -3.624) 10.677 1.146 ( 10.044 0.000 -3.624) 10.677 1.338 ( -5.842 0.000 0.967) 5.922 1.338 ( 5.842 0.000 0.967) 5.922 1.523 ( -4.056 0.000 0.369) 4.072 1.523 ( 4.056 0.000 0.369) 4.072 1.631 ( -1.261 0.000 2.433) 2.740 1.631 ( 1.261 0.000 2.433) 2.740 1.714 ( -7.429 0.000 1.311) 7.544 1.714 ( 7.429 0.000 1.311) 7.544 1.836 ( -6.117 0.000 0.201) 6.121 1.836 ( 6.117 0.000 0.201) 6.121 1.868 ( -2.684 0.000 2.211) 3.478 1.868 ( 2.684 0.000 2.211) 3.478 1.999 ( -6.075 0.000 -3.352) 6.938 1.999 ( 6.075 0.000 -3.352) 6.938 2.304 ( -8.210 0.000 -4.656) 9.438 2.304 ( 8.210 0.000 -4.656) 9.438 2.415 ( -2.274 0.000 -1.411) 2.676 2.415 ( 2.274 0.000 -1.411) 2.676 2.531 ( -3.125 0.000 -3.145) 4.433 2.531 ( 3.125 0.000 -3.145) 4.433 2.544 ( -3.397 0.000 -8.147) 8.827 2.544 ( 3.397 0.000 -8.147) 8.827 2.627 ( -2.085 0.000 -6.971) 7.276 2.627 ( 2.085 0.000 -6.971) 7.276 3.011 ( -9.272 0.000 -0.665) 9.296 3.011 ( 9.272 0.000 -0.665) 9.296 3.096 ( -5.082 0.000 -10.252) 11.442 3.096 ( 5.082 0.000 -10.252) 11.442 3.322 ( -3.086 0.000 1.810) 3.578 3.322 ( 3.086 0.000 1.810) 3.578 3.341 ( -4.270 0.000 3.592) 5.580 3.341 ( 4.270 0.000 3.592) 5.580 3.556 ( -3.294 0.000 5.833) 6.699 3.556 ( 3.294 0.000 5.833) 6.699 3.640 ( -10.958 0.000 -10.010) 14.842 3.640 ( 10.958 0.000 -10.010) 14.842 3.901 ( -1.426 0.000 2.946) 3.273 3.901 ( 1.426 0.000 2.946) 3.273 4.035 ( -8.163 0.000 -8.731) 11.953 4.035 ( 8.163 0.000 -8.731) 11.953 4.247 ( -6.112 0.000 6.700) 9.070 4.247 ( 6.112 0.000 6.700) 9.070 4.371 ( -3.849 0.000 8.018) 8.894 4.371 ( 3.849 0.000 8.018) 8.894 4.401 ( -3.721 0.000 3.133) 4.864 4.401 ( 3.721 0.000 3.133) 4.864 4.686 ( -1.190 0.000 -1.385) 1.826 4.686 ( 1.190 0.000 -1.385) 1.826 4.851 ( -7.085 0.000 3.680) 7.984 4.851 ( 7.085 0.000 3.680) 7.984 5.141 ( -8.348 0.000 6.574) 10.626 5.141 ( 8.348 0.000 6.574) 10.626 5.465 ( -12.283 0.000 3.925) 12.894 5.465 ( 12.283 0.000 3.925) 12.894 5.591 ( -11.516 0.000 5.052) 12.575 5.591 ( 11.516 0.000 5.052) 12.575 5.729 ( -4.264 0.000 -0.564) 4.301 5.729 ( 4.264 0.000 -0.564) 4.301 5.928 ( -5.473 0.000 -4.835) 7.302 5.928 ( 5.473 0.000 -4.835) 7.302 6.523 ( -6.076 0.000 -11.238) 12.775 6.523 ( 6.076 0.000 -11.238) 12.775 6.770 ( -3.874 0.000 -13.461) 14.008 6.770 ( 3.874 0.000 -13.461) 14.008 6.789 ( -5.681 0.000 3.904) 6.893 6.789 ( 5.681 0.000 3.904) 6.893 6.852 ( -8.172 0.000 0.217) 8.175 6.852 ( 8.172 0.000 0.217) 8.175 7.171 ( -2.440 0.000 8.032) 8.394 7.171 ( 2.440 0.000 8.032) 8.394 7.379 ( -12.699 0.000 -0.464) 12.707 7.379 ( 12.699 0.000 -0.464) 12.707 7.804 ( -5.981 0.000 11.999) 13.407 7.804 ( 5.981 0.000 11.999) 13.407 7.956 ( -7.943 0.000 5.336) 9.569 7.956 ( 7.943 0.000 5.336) 9.569 9.447 ( -10.221 0.000 0.339) 10.227 9.447 ( 10.221 0.000 0.339) 10.227 9.496 ( -1.852 0.000 1.306) 2.266 9.496 ( 1.852 0.000 1.306) 2.266 9.788 ( -5.610 0.000 0.730) 5.657 9.788 ( 5.610 0.000 0.730) 5.657 9.841 ( -0.989 0.000 -0.360) 1.052 9.841 ( 0.989 0.000 -0.360) 1.052 11.981 ( -3.057 0.000 -3.888) 4.946 11.981 ( 3.057 0.000 -3.888) 4.946 12.234 ( -3.290 0.000 -0.253) 3.300 12.234 ( 3.290 0.000 -0.253) 3.300 13.145 ( -31.740 0.000 1.489) 31.775 13.145 ( 31.740 0.000 1.489) 31.775 13.921 ( -51.456 0.000 17.691) 54.412 13.921 ( 51.456 0.000 17.691) 54.412 14.348 ( -2.350 0.000 2.231) 3.240 14.348 ( 2.350 0.000 2.231) 3.240 14.774 ( -20.068 0.000 12.254) 23.513 14.774 ( 20.068 0.000 12.254) 23.513 15.275 ( -0.951 0.000 1.968) 2.186 15.275 ( 0.951 0.000 1.968) 2.186 15.362 ( -0.671 0.000 1.506) 1.649 15.362 ( 0.671 0.000 1.506) 1.649 17.122 ( -5.626 0.000 -7.598) 9.454 17.122 ( 5.626 0.000 -7.598) 9.454 17.143 ( -5.057 0.000 -7.032) 8.662 17.143 ( 5.057 0.000 -7.032) 8.662 ======================= Grid point 36 (16/50) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 10.757 8.589) 13.765 0.552 ( 0.000 12.895 14.472) 19.384 0.730 ( 0.000 -16.726 -2.415) 16.899 0.836 ( 0.000 -14.997 10.122) 18.093 1.094 ( 0.000 28.142 23.703) 36.794 1.334 ( 0.000 11.739 -0.923) 11.776 1.467 ( 0.000 8.144 -0.085) 8.145 1.556 ( 0.000 -3.011 1.186) 3.236 1.633 ( 0.000 -16.891 4.617) 17.511 1.746 ( 0.000 -20.352 9.826) 22.599 1.844 ( 0.000 -0.274 -2.340) 2.356 1.900 ( 0.000 -4.866 -0.772) 4.927 1.951 ( 0.000 4.377 -6.380) 7.737 2.009 ( 0.000 -1.368 -11.101) 11.185 2.135 ( 0.000 2.205 -6.816) 7.164 2.167 ( 0.000 -0.259 -2.411) 2.425 2.266 ( 0.000 5.591 1.754) 5.860 2.281 ( 0.000 -0.234 2.091) 2.104 2.304 ( 0.000 -1.278 0.690) 1.452 2.397 ( 0.000 1.060 -8.885) 8.948 2.406 ( 0.000 -6.550 0.485) 6.568 2.476 ( 0.000 -8.002 -3.544) 8.751 2.585 ( 0.000 4.250 -8.416) 9.428 2.621 ( 0.000 8.237 -1.845) 8.441 2.714 ( 0.000 -3.921 -6.527) 7.614 2.775 ( 0.000 -0.423 -1.174) 1.248 2.843 ( 0.000 0.224 -0.604) 0.645 2.848 ( 0.000 2.997 2.519) 3.915 2.930 ( 0.000 5.251 -7.444) 9.110 2.969 ( 0.000 2.152 -4.978) 5.423 2.988 ( 0.000 0.352 -3.253) 3.272 3.018 ( 0.000 -6.340 1.612) 6.541 3.032 ( 0.000 8.235 1.598) 8.389 3.171 ( 0.000 -2.099 6.373) 6.710 3.260 ( 0.000 1.044 3.720) 3.863 3.341 ( 0.000 -4.556 2.135) 5.031 3.425 ( 0.000 4.615 5.679) 7.318 3.495 ( 0.000 -2.395 5.073) 5.610 3.507 ( 0.000 -0.033 5.044) 5.044 3.549 ( 0.000 -3.322 8.855) 9.457 3.614 ( 0.000 3.646 1.066) 3.798 3.655 ( 0.000 2.608 4.637) 5.320 3.752 ( 0.000 -1.189 7.026) 7.126 3.785 ( 0.000 -5.196 2.731) 5.870 3.973 ( 0.000 2.742 3.669) 4.581 4.042 ( 0.000 -3.778 3.195) 4.948 4.234 ( 0.000 3.815 -8.580) 9.390 4.310 ( 0.000 -3.983 -6.527) 7.646 4.473 ( 0.000 0.165 -1.862) 1.870 4.482 ( 0.000 -1.344 -1.328) 1.890 4.491 ( 0.000 4.398 -3.279) 5.486 4.572 ( 0.000 -2.221 -0.892) 2.394 4.598 ( 0.000 1.182 3.840) 4.018 4.665 ( 0.000 -3.749 3.510) 5.136 4.928 ( 0.000 4.107 -5.518) 6.878 4.987 ( 0.000 -2.041 -3.705) 4.230 5.387 ( 0.000 -0.040 -4.546) 4.546 5.387 ( 0.000 -0.010 -5.058) 5.058 5.459 ( 0.000 4.837 4.550) 6.641 5.533 ( 0.000 -2.651 4.278) 5.032 5.658 ( 0.000 0.847 -6.764) 6.817 5.661 ( 0.000 1.415 -4.706) 4.914 5.695 ( 0.000 2.691 -3.959) 4.787 5.825 ( 0.000 -8.698 -2.060) 8.938 6.194 ( 0.000 6.117 -0.546) 6.142 6.249 ( 0.000 6.436 -9.559) 11.524 6.287 ( 0.000 -3.274 -0.951) 3.410 6.314 ( 0.000 -0.437 5.043) 5.062 6.478 ( 0.000 -0.984 -7.461) 7.526 6.509 ( 0.000 -5.683 12.648) 13.866 6.779 ( 0.000 1.455 -4.341) 4.578 6.806 ( 0.000 -1.519 -3.606) 3.913 7.026 ( 0.000 1.059 2.200) 2.442 7.062 ( 0.000 -2.148 1.868) 2.846 7.357 ( 0.000 0.959 9.848) 9.894 7.360 ( 0.000 0.213 11.395) 11.397 8.022 ( 0.000 5.498 -5.471) 7.756 8.188 ( 0.000 -10.087 -6.071) 11.773 8.367 ( 0.000 1.228 3.852) 4.043 8.395 ( 0.000 -1.577 1.692) 2.313 8.873 ( 0.000 12.002 -7.101) 13.945 9.013 ( 0.000 2.728 -2.767) 3.886 9.103 ( 0.000 5.278 11.022) 12.221 9.310 ( 0.000 8.680 23.340) 24.902 9.374 ( 0.000 -14.763 17.763) 23.097 9.516 ( 0.000 -13.326 21.591) 25.373 9.917 ( 0.000 5.928 1.775) 6.188 10.008 ( 0.000 -3.057 5.020) 5.877 10.190 ( 0.000 4.372 6.120) 7.521 10.226 ( 0.000 -0.551 8.775) 8.792 11.963 ( 0.000 0.121 0.053) 0.132 11.965 ( 0.000 -0.194 0.200) 0.279 12.106 ( 0.000 10.360 7.862) 13.005 12.429 ( 0.000 -24.326 13.432) 27.788 13.778 ( 0.000 15.722 0.932) 15.749 14.107 ( 0.000 -15.596 0.020) 15.596 14.987 ( 0.000 17.915 -26.152) 31.700 15.067 ( 0.000 2.810 -5.620) 6.283 15.298 ( 0.000 3.042 -7.971) 8.532 15.323 ( 0.000 0.290 -5.009) 5.017 15.355 ( 0.000 -1.275 0.298) 1.310 15.372 ( 0.000 -0.661 -19.463) 19.474 15.805 ( 0.000 0.581 -12.506) 12.520 15.814 ( 0.000 -0.221 -12.473) 12.475 16.742 ( 0.000 6.958 23.312) 24.328 16.942 ( 0.000 -10.331 11.199) 15.236 17.002 ( 0.000 2.361 6.449) 6.868 17.080 ( 0.000 -8.683 14.342) 16.766 ======================= Grid point 37 (17/50) ======================= q-point: ( 0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 6.930 4.538 7.918) 11.459 0.642 ( 11.862 10.570 8.517) 18.027 0.740 ( -0.521 -14.225 -3.816) 14.737 0.894 ( 8.128 -14.015 5.488) 17.105 1.292 ( 13.580 21.907 14.891) 29.767 1.401 ( 5.260 11.540 -0.344) 12.687 1.442 ( -0.397 12.012 4.053) 12.684 1.576 ( 4.567 -6.118 0.782) 7.675 1.629 ( -1.544 -9.120 1.687) 9.402 1.752 ( -4.489 -8.434 -0.423) 9.564 1.831 ( -3.256 -5.847 2.543) 7.160 1.850 ( -0.056 -8.461 -1.329) 8.565 1.961 ( -0.444 1.871 -3.414) 3.919 1.990 ( -4.270 3.459 -3.567) 6.551 2.025 ( -5.729 -5.370 -2.177) 8.149 2.088 ( -0.009 -5.671 -2.869) 6.356 2.171 ( -6.993 4.546 0.768) 8.376 2.208 ( -4.967 3.676 -1.281) 6.311 2.223 ( -4.022 -2.442 1.051) 4.821 2.334 ( -6.479 -6.627 0.157) 9.269 2.465 ( -8.853 6.934 -0.877) 11.280 2.515 ( 5.339 -0.028 -8.582) 10.107 2.553 ( -0.413 0.905 -8.590) 8.648 2.598 ( -8.084 0.930 -4.877) 9.487 2.641 ( 2.736 -3.823 -4.980) 6.848 2.728 ( -1.918 -6.044 -6.054) 8.767 2.843 ( -0.514 1.964 -1.243) 2.380 2.866 ( -2.667 -0.308 2.730) 3.829 2.921 ( -4.186 2.157 -2.546) 5.353 2.980 ( -1.520 2.996 -1.905) 3.862 3.009 ( -0.936 0.538 4.286) 4.419 3.038 ( 3.092 2.917 -5.323) 6.812 3.054 ( -1.401 -0.642 -0.958) 1.814 3.066 ( 2.342 -0.349 -3.385) 4.131 3.166 ( -1.992 9.190 2.475) 9.723 3.407 ( 4.020 -8.988 6.131) 11.599 3.466 ( 2.977 7.115 4.057) 8.714 3.567 ( 4.005 -0.567 2.998) 5.035 3.598 ( 4.299 -0.331 4.398) 6.159 3.601 ( 1.708 -0.792 1.635) 2.493 3.653 ( 4.443 -0.521 4.709) 6.495 3.716 ( 0.715 -4.204 2.576) 4.982 3.794 ( 6.932 2.681 8.824) 11.537 3.848 ( 8.597 -2.288 8.989) 12.647 4.082 ( 8.547 1.695 4.045) 9.606 4.120 ( 6.961 -1.853 3.171) 7.871 4.284 ( 3.032 4.330 -7.871) 9.482 4.371 ( 0.053 -3.390 -7.015) 7.791 4.436 ( -1.550 1.036 -4.860) 5.205 4.474 ( -1.122 -2.056 -4.040) 4.670 4.535 ( 1.646 1.587 -3.172) 3.910 4.596 ( 0.376 -3.853 -1.379) 4.109 4.653 ( 5.918 3.687 2.525) 7.416 4.743 ( 5.433 -4.748 0.479) 7.231 4.919 ( -0.115 5.936 -3.460) 6.872 5.035 ( 4.767 -5.934 -2.074) 7.889 5.397 ( -1.624 2.985 -1.872) 3.879 5.413 ( 2.781 -0.313 -3.723) 4.658 5.417 ( 0.644 1.753 0.631) 1.972 5.487 ( -2.163 -3.159 4.325) 5.776 5.693 ( 3.057 4.431 -3.584) 6.467 5.819 ( 7.570 -2.948 -3.345) 8.785 5.828 ( 6.456 -2.562 -4.011) 8.021 5.882 ( 14.372 -3.399 -7.220) 16.439 6.152 ( -3.876 6.025 3.243) 7.864 6.237 ( -1.187 0.156 -1.246) 1.728 6.327 ( 3.649 1.122 -6.987) 7.962 6.383 ( 5.664 -2.012 -1.605) 6.222 6.523 ( 4.461 0.339 -3.601) 5.743 6.567 ( 5.485 -5.662 11.364) 13.830 6.806 ( 2.307 0.815 -5.968) 6.450 6.823 ( 1.535 -0.996 -4.928) 5.257 7.009 ( -1.343 1.184 2.467) 3.048 7.047 ( -1.127 -2.287 2.321) 3.448 7.361 ( 0.150 1.044 11.652) 11.699 7.376 ( 1.965 0.029 10.941) 11.116 7.964 ( -5.725 6.508 -3.076) 9.197 8.125 ( -6.199 -5.515 -3.246) 8.909 8.197 ( -10.401 7.708 6.703) 14.578 8.339 ( -4.225 -4.750 4.267) 7.656 9.036 ( 10.649 3.485 -6.496) 12.951 9.058 ( 5.044 5.528 -3.047) 8.079 9.191 ( 6.567 3.321 0.636) 7.387 9.432 ( 2.473 -15.704 5.493) 16.819 9.563 ( 19.775 7.533 20.290) 29.317 9.735 ( 12.407 -9.141 13.109) 20.232 9.962 ( 7.156 3.852 11.022) 13.694 10.011 ( -0.047 -1.061 6.289) 6.378 10.203 ( 10.616 7.651 14.979) 19.890 10.304 ( 12.851 -3.062 15.210) 20.146 11.977 ( 1.376 2.199 -1.339) 2.919 12.025 ( 3.589 -1.670 -3.469) 5.264 12.148 ( 3.517 7.713 6.404) 10.624 12.429 ( -0.385 -20.004 10.229) 22.471 13.784 ( 0.467 15.823 0.756) 15.848 14.111 ( 0.304 -15.359 -0.084) 15.362 14.724 ( -15.716 16.107 -13.977) 26.491 14.931 ( -16.705 -6.206 -15.693) 23.745 15.145 ( -3.284 5.762 -0.373) 6.643 15.232 ( -0.587 -3.081 1.489) 3.472 15.341 ( -0.725 1.442 -0.604) 1.723 15.367 ( -0.321 -0.923 -0.279) 1.017 16.114 ( 12.543 0.206 -10.621) 16.437 16.116 ( 12.336 0.048 -10.760) 16.370 16.595 ( -7.307 3.592 9.848) 12.778 16.677 ( -12.556 -3.868 3.594) 13.621 17.102 ( 5.135 1.887 6.936) 8.834 17.164 ( 3.338 -4.383 8.278) 9.944 ======================= Grid point 38 (18/50) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 9.242 -2.528 4.918) 10.770 0.766 ( 4.026 -6.480 -4.187) 8.702 0.941 ( 14.788 6.685 4.344) 16.801 1.111 ( 10.840 -9.916 2.613) 14.922 1.444 ( 1.612 6.457 2.731) 7.194 1.482 ( -0.382 6.958 1.480) 7.124 1.536 ( 6.611 7.567 -0.417) 10.057 1.586 ( 0.499 -3.021 0.605) 3.121 1.622 ( -3.553 -0.015 -2.666) 4.442 1.667 ( -0.250 -3.439 -2.166) 4.072 1.730 ( -9.044 -1.912 -1.901) 9.438 1.760 ( -6.225 -2.828 -3.822) 7.833 1.865 ( -6.549 -0.427 1.269) 6.684 1.887 ( -6.994 -0.947 0.606) 7.084 1.986 ( -4.983 3.768 2.277) 6.649 2.061 ( 7.869 4.335 4.335) 9.975 2.073 ( -5.860 1.724 -2.023) 6.435 2.169 ( -1.377 -2.535 -2.535) 3.840 2.230 ( -0.950 -4.323 -2.927) 5.307 2.280 ( -0.205 0.379 0.445) 0.620 2.364 ( 8.092 -8.671 3.971) 12.507 2.404 ( -3.723 -0.658 -5.099) 6.348 2.454 ( -6.169 5.474 -4.388) 9.342 2.566 ( -3.373 -4.280 -7.736) 9.462 2.669 ( -4.964 0.245 -3.556) 6.111 2.690 ( -6.429 -1.836 -0.976) 6.757 2.773 ( -0.616 -0.235 -0.653) 0.928 2.791 ( -3.654 -0.172 -1.939) 4.140 2.856 ( 1.015 -3.306 -5.168) 6.218 2.889 ( -5.445 -2.645 -2.719) 6.636 2.953 ( -0.159 1.884 -4.053) 4.473 2.975 ( -3.841 -0.177 -4.177) 5.678 3.164 ( 7.664 2.713 -8.920) 12.069 3.212 ( 8.011 -1.634 -5.209) 9.695 3.283 ( 9.260 14.866 6.488) 18.677 3.455 ( -2.080 4.895 1.129) 5.437 3.533 ( 4.335 -6.395 5.258) 9.345 3.574 ( -4.975 -4.850 1.664) 7.145 3.609 ( 0.359 0.939 1.618) 1.905 3.649 ( 1.649 -1.549 3.438) 4.115 3.734 ( 5.750 1.651 1.414) 6.147 3.782 ( 5.242 -1.939 5.143) 7.595 3.988 ( 8.207 2.131 9.087) 12.429 4.037 ( 7.953 -2.645 8.811) 12.160 4.232 ( -2.212 1.897 -3.317) 4.415 4.253 ( 1.595 0.401 -0.506) 1.720 4.285 ( 4.720 0.238 3.802) 6.065 4.311 ( -1.031 -0.900 -1.498) 2.030 4.435 ( -0.248 3.393 -5.523) 6.487 4.491 ( 3.171 1.112 -3.127) 4.591 4.545 ( 0.461 -1.886 -2.037) 2.814 4.603 ( 0.538 -5.272 -1.719) 5.571 4.755 ( 3.226 3.500 2.810) 5.527 4.825 ( 3.264 -3.039 4.014) 6.000 4.974 ( 5.856 9.041 -2.792) 11.128 5.144 ( 5.087 -7.101 -2.891) 9.201 5.307 ( -5.001 5.720 4.318) 8.739 5.422 ( -4.181 -5.145 5.588) 8.670 5.502 ( 5.721 0.402 -3.254) 6.594 5.525 ( 7.702 -2.144 -3.816) 8.859 5.763 ( 2.680 3.226 -1.580) 4.482 5.850 ( 0.617 -5.144 -0.623) 5.218 5.999 ( -4.947 2.658 1.107) 5.724 6.033 ( -4.421 -0.905 1.030) 4.629 6.215 ( 16.681 5.313 -4.560) 18.090 6.312 ( 11.251 -1.873 -4.792) 12.371 6.448 ( 8.426 1.584 -9.219) 12.590 6.510 ( 6.385 -3.326 -8.734) 11.319 6.642 ( 5.827 2.384 0.219) 6.300 6.712 ( 7.247 -6.203 6.943) 11.798 6.852 ( 2.699 0.471 -4.355) 5.145 6.873 ( 3.384 -1.123 -5.945) 6.932 6.980 ( -1.245 1.397 1.897) 2.665 7.021 ( -1.582 -2.476 2.224) 3.685 7.368 ( 0.472 3.544 11.916) 12.441 7.442 ( 4.115 -3.247 12.826) 13.855 7.832 ( -5.221 8.371 3.258) 10.390 7.980 ( -6.653 3.199 2.254) 7.718 8.042 ( -6.451 -0.295 3.386) 7.291 8.213 ( -7.160 -8.402 5.935) 12.533 9.159 ( 6.037 8.706 0.314) 10.599 9.256 ( 8.838 -1.488 -5.469) 10.500 9.347 ( 7.705 2.247 -1.836) 8.234 9.491 ( 3.912 -10.782 4.150) 12.197 9.759 ( -1.084 2.247 -0.919) 2.658 9.802 ( 0.764 -1.514 -0.222) 1.710 9.963 ( -3.501 2.239 4.660) 6.243 9.984 ( -3.134 0.391 4.978) 5.895 11.011 ( 53.667 0.929 24.972) 59.199 11.030 ( 52.860 -0.871 24.668) 58.339 12.015 ( 2.125 4.008 -1.640) 4.824 12.086 ( 2.756 -1.124 -4.126) 5.087 12.225 ( 4.110 4.271 4.724) 7.579 12.419 ( 0.906 -12.810 7.221) 14.733 13.787 ( -0.726 15.853 0.053) 15.870 14.115 ( -0.181 -15.191 -0.327) 15.195 14.489 ( -7.431 7.100 -4.868) 11.372 14.625 ( -10.754 -6.537 -8.011) 14.919 15.121 ( -1.374 7.296 1.815) 7.643 15.237 ( 0.386 -4.253 1.793) 4.632 15.322 ( -1.043 1.930 -0.144) 2.199 15.357 ( -0.589 -1.382 0.118) 1.507 15.928 ( -24.137 0.438 16.674) 29.339 15.938 ( -23.462 -0.457 16.727) 28.818 16.724 ( 13.718 0.753 -17.584) 22.314 16.735 ( 12.268 -0.140 -20.289) 23.710 17.182 ( 2.494 1.113 3.388) 4.352 17.206 ( 0.949 -1.123 3.267) 3.583 ======================= Grid point 39 (19/50) ======================= q-point: ( 0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 6.226 -0.151 2.473) 6.701 0.901 ( 8.659 -3.027 -3.465) 9.805 1.196 ( 8.791 4.059 3.975) 10.467 1.282 ( 3.368 -3.728 1.698) 5.304 1.387 ( -15.433 0.965 -1.524) 15.538 1.417 ( -5.229 -2.402 -1.846) 6.043 1.447 ( 0.174 -1.146 1.198) 1.667 1.462 ( -6.260 -1.980 0.354) 6.575 1.650 ( 2.104 4.267 -0.549) 4.789 1.671 ( 0.457 1.596 1.880) 2.508 1.716 ( -0.131 0.486 -0.697) 0.860 1.736 ( 2.256 -0.648 -1.522) 2.798 1.778 ( 3.783 4.967 -0.016) 6.244 1.828 ( 0.006 -1.917 3.273) 3.793 1.881 ( -3.912 1.321 1.891) 4.541 2.004 ( -6.919 -0.748 0.786) 7.003 2.010 ( 1.912 -1.723 -3.700) 4.507 2.106 ( -3.731 -3.352 -3.137) 5.916 2.214 ( -6.497 5.453 -3.122) 9.039 2.328 ( -1.240 -1.546 -4.692) 5.094 2.365 ( -1.489 -1.695 -1.204) 2.557 2.438 ( -0.246 -2.353 -7.512) 7.875 2.495 ( 6.879 2.409 -1.377) 7.417 2.518 ( -2.254 1.231 -4.217) 4.937 2.569 ( -2.268 1.610 -2.959) 4.061 2.628 ( -5.104 -3.933 -1.629) 6.646 2.704 ( -0.612 0.217 -1.931) 2.037 2.732 ( 0.873 -1.341 -5.533) 5.760 2.814 ( -0.965 2.085 -3.709) 4.363 2.877 ( 6.478 -5.492 1.404) 8.608 3.006 ( 6.783 2.369 -5.105) 8.814 3.076 ( 7.413 -2.785 -5.893) 9.871 3.278 ( 1.428 -1.209 -7.819) 8.040 3.332 ( 1.263 -4.411 -8.595) 9.743 3.359 ( -6.525 0.391 -0.974) 6.608 3.394 ( -10.151 -2.371 -0.400) 10.432 3.470 ( 8.151 12.689 6.748) 16.522 3.593 ( 3.190 1.869 -0.265) 3.706 3.641 ( 0.849 1.942 5.050) 5.477 3.706 ( 3.257 -5.136 5.913) 8.482 3.854 ( 5.209 -0.477 -1.742) 5.513 3.867 ( 3.090 -1.070 3.367) 4.694 4.028 ( -7.117 3.021 -6.459) 10.075 4.085 ( -1.561 -2.623 -1.832) 3.560 4.209 ( 2.591 1.702 2.746) 4.142 4.244 ( 4.253 -1.835 4.801) 6.671 4.352 ( 1.287 1.329 6.730) 6.980 4.364 ( 1.205 0.403 4.282) 4.467 4.451 ( 0.540 5.889 0.197) 5.917 4.509 ( -1.039 4.310 1.782) 4.778 4.583 ( 1.582 -6.064 -1.246) 6.390 4.609 ( 0.101 -5.326 -0.326) 5.336 4.824 ( 4.472 5.650 4.992) 8.767 4.923 ( 6.766 -3.863 7.346) 10.708 5.056 ( -2.130 7.242 0.245) 7.552 5.199 ( -1.798 -5.941 1.736) 6.445 5.282 ( 5.526 3.925 2.418) 7.197 5.376 ( 3.278 -4.623 2.664) 6.262 5.639 ( 6.855 2.488 -1.468) 7.439 5.696 ( 2.626 -2.048 -0.311) 3.344 5.733 ( -2.881 0.049 1.933) 3.469 5.769 ( -7.056 -2.530 4.315) 8.650 5.879 ( -5.819 2.887 1.520) 6.671 5.943 ( -1.416 -3.129 -2.683) 4.358 6.457 ( 7.779 6.071 -11.508) 15.159 6.566 ( 9.255 -3.745 -7.456) 12.461 6.648 ( 9.149 0.175 -6.499) 11.223 6.650 ( 6.839 0.645 -4.081) 7.990 6.696 ( -0.105 2.508 -7.264) 7.685 6.774 ( -1.082 -4.522 -6.950) 8.362 6.898 ( -3.131 1.261 0.118) 3.378 6.938 ( -1.830 -2.842 0.816) 3.478 7.026 ( 10.071 2.223 3.733) 10.968 7.061 ( 10.084 -0.930 4.603) 11.124 7.362 ( -1.782 5.373 9.684) 11.217 7.492 ( -1.832 -7.613 8.491) 11.550 7.784 ( 1.106 6.204 3.986) 7.457 7.870 ( -3.288 3.486 6.957) 8.447 7.926 ( -4.353 -0.112 6.967) 8.216 8.058 ( -7.621 -7.259 6.273) 12.252 9.304 ( 7.843 6.045 0.911) 9.945 9.403 ( 5.598 -3.126 -1.211) 6.526 9.471 ( 3.632 1.918 0.341) 4.121 9.563 ( 0.360 -6.165 2.857) 6.805 9.720 ( 0.347 3.977 -2.594) 4.761 9.797 ( -0.178 -3.367 -1.156) 3.564 9.888 ( -3.539 1.670 2.070) 4.426 9.904 ( -4.398 0.146 2.630) 5.126 11.875 ( 18.764 4.554 0.475) 19.315 11.998 ( 21.028 -7.776 3.207) 22.648 12.051 ( 1.783 4.089 -0.930) 4.557 12.163 ( 2.839 -6.178 -1.863) 7.049 12.478 ( 34.938 13.909 13.838) 40.070 12.739 ( 40.075 -11.553 17.744) 45.325 13.712 ( -8.373 16.454 -1.270) 18.505 14.076 ( -5.426 -18.350 0.288) 19.137 14.410 ( -0.000 4.025 0.980) 4.142 14.501 ( -0.831 -5.106 -0.992) 5.267 14.968 ( -18.857 12.026 9.029) 24.119 15.173 ( -14.076 -8.765 8.508) 18.637 15.304 ( -0.372 1.902 0.463) 1.993 15.341 ( -1.477 -1.487 0.726) 2.218 15.414 ( -17.385 2.642 11.275) 20.889 15.449 ( -14.538 -1.045 9.660) 17.485 16.971 ( 9.875 0.624 -14.267) 17.362 16.981 ( 10.174 -0.353 -13.162) 16.639 17.200 ( -1.103 0.167 -1.616) 1.964 17.201 ( -1.456 0.075 -1.704) 2.243 ======================= Grid point 40 (20/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -12.533 2.044 0.765) 12.721 1.054 ( 12.533 2.044 0.765) 12.721 1.110 ( -11.251 -3.156 -2.412) 11.932 1.110 ( 11.251 -3.156 -2.412) 11.932 1.369 ( -5.010 3.165 1.248) 6.056 1.369 ( 5.010 3.165 1.248) 6.056 1.453 ( -3.416 -5.059 1.071) 6.198 1.453 ( 3.416 -5.059 1.071) 6.198 1.647 ( -2.280 2.875 1.737) 4.060 1.647 ( 2.280 2.875 1.737) 4.060 1.728 ( -4.634 -4.020 1.313) 6.274 1.728 ( 4.634 -4.020 1.313) 6.274 1.853 ( -1.426 4.398 1.495) 4.859 1.853 ( 1.426 4.398 1.495) 4.859 1.885 ( -4.730 1.694 1.812) 5.341 1.885 ( 4.730 1.694 1.812) 5.341 2.069 ( -5.863 4.791 -4.304) 8.709 2.069 ( 5.863 4.791 -4.304) 8.709 2.196 ( -7.852 -7.940 -4.290) 11.962 2.196 ( 7.852 -7.940 -4.290) 11.962 2.402 ( -3.266 0.442 -1.437) 3.596 2.402 ( 3.266 0.442 -1.437) 3.596 2.464 ( -1.853 -4.522 -2.536) 5.506 2.464 ( 1.853 -4.522 -2.536) 5.506 2.616 ( -1.013 4.611 -9.145) 10.291 2.616 ( 1.013 4.611 -9.145) 10.291 2.664 ( -0.936 0.527 -8.357) 8.425 2.664 ( 0.936 0.527 -8.357) 8.425 3.037 ( -9.439 2.996 1.593) 10.030 3.037 ( 9.439 2.996 1.593) 10.030 3.109 ( -4.580 -1.398 -2.679) 5.487 3.109 ( 4.580 -1.398 -2.679) 5.487 3.197 ( -5.760 -0.883 -2.317) 6.271 3.197 ( 5.760 -0.883 -2.317) 6.271 3.312 ( -2.698 -8.171 -5.674) 10.307 3.312 ( 2.698 -8.171 -5.674) 10.307 3.612 ( -4.360 7.021 5.653) 10.013 3.612 ( 4.360 7.021 5.653) 10.013 3.694 ( -4.641 0.212 -0.923) 4.737 3.694 ( 4.641 0.212 -0.923) 4.737 3.914 ( -3.205 1.848 -1.552) 4.012 3.914 ( 3.205 1.848 -1.552) 4.012 3.978 ( -6.218 -4.147 -6.738) 10.063 3.978 ( 6.218 -4.147 -6.738) 10.063 4.300 ( -4.353 3.476 7.082) 9.011 4.300 ( 4.353 3.476 7.082) 9.011 4.350 ( -2.951 -1.646 7.771) 8.474 4.350 ( 2.951 -1.646 7.771) 8.474 4.470 ( -1.971 6.084 1.320) 6.531 4.470 ( 1.971 6.084 1.320) 6.531 4.602 ( -0.796 -6.616 -0.446) 6.678 4.602 ( 0.796 -6.616 -0.446) 6.678 4.942 ( -6.432 7.309 3.854) 10.471 4.942 ( 6.432 7.309 3.854) 10.471 5.081 ( -7.499 -5.861 5.557) 11.022 5.081 ( 7.499 -5.861 5.557) 11.022 5.486 ( -11.736 2.192 4.119) 12.630 5.486 ( 11.736 2.192 4.119) 12.630 5.546 ( -11.062 -3.552 4.424) 12.433 5.546 ( 11.062 -3.552 4.424) 12.433 5.780 ( -5.507 4.350 -0.877) 7.073 5.780 ( 5.507 4.350 -0.877) 7.073 5.874 ( -5.746 -4.643 -3.147) 8.030 5.874 ( 5.746 -4.643 -3.147) 8.030 6.593 ( -5.389 6.034 -10.713) 13.425 6.593 ( 5.389 6.034 -10.713) 13.425 6.712 ( -4.330 -5.159 -10.069) 12.114 6.712 ( 4.330 -5.159 -10.069) 12.114 6.798 ( -5.436 0.807 -0.057) 5.496 6.798 ( 5.436 0.807 -0.057) 5.496 6.827 ( -6.519 -1.903 -0.325) 6.798 6.827 ( 6.519 -1.903 -0.325) 6.798 7.238 ( -3.967 5.582 6.437) 9.398 7.238 ( 3.967 5.582 6.437) 9.398 7.339 ( -8.845 -4.005 2.386) 9.998 7.339 ( 8.845 -4.005 2.386) 9.998 7.838 ( -1.622 3.345 9.655) 10.346 7.838 ( 1.622 3.345 9.655) 10.346 7.915 ( -5.126 -3.754 6.452) 9.056 7.915 ( 5.126 -3.754 6.452) 9.056 9.464 ( -6.234 1.438 0.774) 6.445 9.464 ( 6.234 1.438 0.774) 6.445 9.489 ( -1.618 -0.881 1.291) 2.250 9.489 ( 1.618 -0.881 1.291) 2.250 9.799 ( -4.517 1.080 0.261) 4.652 9.799 ( 4.517 1.080 0.261) 4.652 9.826 ( -1.779 -1.383 -0.259) 2.268 9.826 ( 1.779 -1.383 -0.259) 2.268 12.030 ( -2.535 4.818 -3.289) 6.361 12.030 ( 2.535 4.818 -3.289) 6.361 12.151 ( -2.405 -6.779 -1.627) 7.375 12.151 ( 2.405 -6.779 -1.627) 7.375 13.322 ( -32.293 16.061 4.194) 36.310 13.322 ( 32.293 16.061 4.194) 36.310 13.681 ( -37.982 -18.655 10.239) 43.537 13.681 ( 37.982 -18.655 10.239) 43.537 14.509 ( -11.058 11.131 8.421) 17.807 14.509 ( 11.058 11.131 8.421) 17.807 14.697 ( -17.669 -7.428 11.513) 22.359 14.697 ( 17.669 -7.428 11.513) 22.359 15.303 ( -0.276 2.298 1.889) 2.988 15.303 ( 0.276 2.298 1.889) 2.988 15.345 ( -0.527 -1.693 1.638) 2.413 15.345 ( 0.527 -1.693 1.638) 2.413 17.129 ( -5.478 0.584 -7.450) 9.265 17.129 ( 5.478 0.584 -7.450) 9.265 17.139 ( -5.191 -0.389 -7.167) 8.858 17.139 ( 5.191 -0.389 -7.167) 8.858 ======================= Grid point 54 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 -8.958) 8.958 0.738 ( 0.000 0.000 16.146) 16.146 0.769 ( 0.000 0.000 14.337) 14.337 1.227 ( 0.000 0.000 14.105) 14.105 1.231 ( 0.000 0.000 1.596) 1.596 1.290 ( 0.000 0.000 -0.586) 0.586 1.317 ( 0.000 0.000 14.587) 14.587 1.628 ( 0.000 0.000 -0.681) 0.681 1.631 ( 0.000 0.000 -19.856) 19.856 1.776 ( 0.000 0.000 -7.186) 7.186 1.781 ( 0.000 0.000 2.502) 2.502 1.917 ( 0.000 0.000 4.051) 4.051 1.932 ( 0.000 0.000 -4.957) 4.957 1.979 ( 0.000 0.000 -4.760) 4.760 2.088 ( 0.000 0.000 -2.096) 2.096 2.120 ( 0.000 0.000 -2.982) 2.982 2.248 ( 0.000 0.000 3.471) 3.471 2.286 ( 0.000 0.000 -10.930) 10.930 2.367 ( 0.000 0.000 3.687) 3.687 2.387 ( 0.000 0.000 -0.639) 0.639 2.426 ( 0.000 0.000 -3.251) 3.251 2.450 ( 0.000 0.000 -0.672) 0.672 2.489 ( 0.000 0.000 -5.745) 5.745 2.644 ( 0.000 0.000 -8.869) 8.869 2.656 ( 0.000 0.000 12.738) 12.738 2.659 ( 0.000 0.000 2.469) 2.469 2.678 ( 0.000 0.000 -4.182) 4.182 2.790 ( 0.000 0.000 -3.356) 3.356 2.819 ( 0.000 0.000 -7.263) 7.263 2.855 ( 0.000 0.000 -3.684) 3.684 2.857 ( 0.000 0.000 9.787) 9.787 3.005 ( 0.000 0.000 0.101) 0.101 3.180 ( 0.000 0.000 -3.291) 3.291 3.346 ( 0.000 0.000 8.013) 8.013 3.368 ( 0.000 0.000 9.884) 9.884 3.384 ( 0.000 0.000 7.239) 7.239 3.403 ( 0.000 0.000 -3.559) 3.559 3.545 ( 0.000 0.000 -4.355) 4.355 3.588 ( 0.000 0.000 1.383) 1.383 3.661 ( 0.000 0.000 7.158) 7.158 3.731 ( 0.000 0.000 4.988) 4.988 3.758 ( 0.000 0.000 7.744) 7.744 3.853 ( 0.000 0.000 -2.911) 2.911 3.973 ( 0.000 0.000 10.254) 10.254 4.021 ( 0.000 0.000 -6.398) 6.398 4.063 ( 0.000 0.000 5.201) 5.201 4.171 ( 0.000 0.000 3.331) 3.331 4.272 ( 0.000 0.000 -5.230) 5.230 4.291 ( 0.000 0.000 -7.047) 7.047 4.473 ( 0.000 0.000 4.189) 4.189 4.482 ( 0.000 0.000 3.394) 3.394 4.515 ( 0.000 0.000 -9.788) 9.788 4.573 ( 0.000 0.000 -6.036) 6.036 4.692 ( 0.000 0.000 -5.670) 5.670 4.825 ( 0.000 0.000 3.714) 3.714 5.008 ( 0.000 0.000 4.516) 4.516 5.211 ( 0.000 0.000 -7.772) 7.772 5.319 ( 0.000 0.000 -2.230) 2.230 5.476 ( 0.000 0.000 -9.181) 9.181 5.532 ( 0.000 0.000 -9.459) 9.459 5.540 ( 0.000 0.000 -3.461) 3.461 5.558 ( 0.000 0.000 5.541) 5.541 5.617 ( 0.000 0.000 0.327) 0.327 5.860 ( 0.000 0.000 -14.885) 14.885 5.907 ( 0.000 0.000 0.432) 0.432 6.099 ( 0.000 0.000 -1.999) 1.999 6.146 ( 0.000 0.000 -19.622) 19.622 6.286 ( 0.000 0.000 -2.454) 2.454 6.599 ( 0.000 0.000 18.311) 18.311 6.757 ( 0.000 0.000 3.868) 3.868 6.810 ( 0.000 0.000 2.303) 2.303 6.821 ( 0.000 0.000 4.563) 4.563 7.106 ( 0.000 0.000 0.172) 0.172 7.150 ( 0.000 0.000 9.487) 9.487 7.529 ( 0.000 0.000 11.291) 11.291 7.562 ( 0.000 0.000 7.101) 7.101 7.877 ( 0.000 0.000 -7.710) 7.710 8.181 ( 0.000 0.000 -6.931) 6.931 8.401 ( 0.000 0.000 0.783) 0.783 8.412 ( 0.000 0.000 -0.283) 0.283 8.770 ( 0.000 0.000 7.421) 7.421 8.954 ( 0.000 0.000 4.935) 4.935 9.137 ( 0.000 0.000 -1.465) 1.465 9.637 ( 0.000 0.000 -8.984) 8.984 9.797 ( 0.000 0.000 20.019) 20.019 9.888 ( 0.000 0.000 5.458) 5.458 10.114 ( 0.000 0.000 2.713) 2.713 10.118 ( 0.000 0.000 2.232) 2.232 10.634 ( 0.000 0.000 62.700) 62.700 10.737 ( 0.000 0.000 47.142) 47.142 11.964 ( 0.000 0.000 0.225) 0.225 11.975 ( 0.000 0.000 0.363) 0.363 12.155 ( 0.000 0.000 8.365) 8.365 12.893 ( 0.000 0.000 -2.423) 2.423 13.574 ( 0.000 0.000 -1.940) 1.940 14.267 ( 0.000 0.000 -1.315) 1.315 14.444 ( 0.000 0.000 -2.040) 2.040 14.928 ( 0.000 0.000 -10.609) 10.609 14.943 ( 0.000 0.000 -15.823) 15.823 15.284 ( 0.000 0.000 0.369) 0.369 15.316 ( 0.000 0.000 -2.360) 2.360 15.381 ( 0.000 0.000 0.338) 0.338 15.466 ( 0.000 0.000 -22.475) 22.475 15.499 ( 0.000 0.000 -13.635) 13.635 17.070 ( 0.000 0.000 14.523) 14.523 17.093 ( 0.000 0.000 6.303) 6.303 17.114 ( 0.000 0.000 5.606) 5.606 17.328 ( 0.000 0.000 0.906) 0.906 ======================= Grid point 55 (22/50) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.746 0.000 -7.401) 7.438 0.799 ( 5.676 0.000 14.012) 15.118 0.828 ( 7.697 0.000 14.088) 16.054 1.260 ( 2.998 0.000 4.825) 5.681 1.281 ( -0.329 0.000 1.833) 1.862 1.320 ( 6.521 0.000 7.602) 10.015 1.341 ( 3.006 0.000 7.109) 7.718 1.599 ( -1.884 0.000 -1.808) 2.611 1.639 ( 0.334 0.000 -16.953) 16.956 1.718 ( -3.843 0.000 -1.740) 4.218 1.805 ( -5.225 0.000 -5.447) 7.548 1.824 ( 3.707 0.000 -7.065) 7.979 1.962 ( 0.537 0.000 5.403) 5.430 1.990 ( 0.817 0.000 5.379) 5.441 2.016 ( -8.612 0.000 -1.941) 8.828 2.078 ( -11.303 0.000 0.906) 11.339 2.169 ( 1.507 0.000 -5.162) 5.378 2.183 ( -11.100 0.000 0.714) 11.123 2.283 ( -2.622 0.000 -8.749) 9.133 2.318 ( -4.231 0.000 -1.668) 4.548 2.340 ( -6.658 0.000 -2.755) 7.205 2.458 ( -4.264 0.000 -9.357) 10.283 2.463 ( -0.834 0.000 1.982) 2.151 2.622 ( -2.852 0.000 -6.494) 7.093 2.629 ( -4.066 0.000 -1.834) 4.461 2.675 ( 2.239 0.000 -1.901) 2.937 2.762 ( 0.308 0.000 -2.876) 2.893 2.796 ( 8.294 0.000 10.680) 13.522 2.819 ( 0.871 0.000 -7.009) 7.063 2.906 ( -6.557 0.000 0.060) 6.557 2.928 ( 5.502 0.000 -6.035) 8.167 2.970 ( 7.456 0.000 8.808) 11.540 3.071 ( -9.203 0.000 -2.575) 9.556 3.157 ( -13.834 0.000 8.800) 16.395 3.299 ( -4.830 0.000 7.716) 9.103 3.353 ( 2.537 0.000 1.900) 3.170 3.515 ( 4.226 0.000 -1.822) 4.602 3.600 ( 4.454 0.000 -1.973) 4.871 3.618 ( 0.646 0.000 0.148) 0.662 3.719 ( 5.630 0.000 7.451) 9.339 3.796 ( -5.108 0.000 -1.581) 5.347 3.809 ( 5.700 0.000 5.517) 7.932 3.935 ( 10.214 0.000 6.514) 12.115 4.067 ( 5.748 0.000 -4.237) 7.140 4.073 ( 7.325 0.000 7.423) 10.428 4.175 ( 2.134 0.000 -4.389) 4.880 4.236 ( 6.511 0.000 5.315) 8.405 4.283 ( 4.057 0.000 -4.206) 5.844 4.308 ( 0.013 0.000 -10.509) 10.509 4.371 ( -2.485 0.000 2.209) 3.325 4.476 ( 0.349 0.000 0.411) 0.539 4.565 ( 2.208 0.000 -3.418) 4.069 4.636 ( 6.400 0.000 -0.509) 6.420 4.779 ( 7.308 0.000 -0.412) 7.319 4.842 ( 0.748 0.000 4.537) 4.598 5.108 ( 5.616 0.000 3.205) 6.466 5.206 ( -0.440 0.000 -7.973) 7.985 5.343 ( 4.212 0.000 -2.713) 5.010 5.499 ( 2.557 0.000 -1.173) 2.814 5.550 ( 1.886 0.000 -1.005) 2.137 5.576 ( 3.812 0.000 -2.717) 4.681 5.679 ( 11.214 0.000 -6.623) 13.024 5.755 ( 11.193 0.000 -5.364) 12.412 5.871 ( -2.427 0.000 -1.418) 2.810 5.915 ( 4.358 0.000 -11.599) 12.391 6.128 ( 2.241 0.000 -0.620) 2.325 6.180 ( 3.132 0.000 -18.787) 19.046 6.321 ( 2.806 0.000 -2.740) 3.922 6.603 ( -0.241 0.000 13.321) 13.324 6.736 ( -2.035 0.000 2.503) 3.226 6.841 ( 3.353 0.000 5.047) 6.059 6.870 ( 4.562 0.000 3.846) 5.967 7.105 ( -0.184 0.000 0.495) 0.529 7.136 ( -1.181 0.000 9.917) 9.987 7.549 ( -1.190 0.000 6.924) 7.026 7.573 ( 4.328 0.000 11.614) 12.394 7.845 ( -3.176 0.000 -7.562) 8.202 8.143 ( -3.359 0.000 -3.601) 4.925 8.277 ( -8.399 0.000 8.366) 11.855 8.423 ( 0.416 0.000 0.372) 0.558 8.923 ( 11.389 0.000 0.485) 11.400 8.990 ( 3.548 0.000 4.722) 5.906 9.165 ( 3.410 0.000 -1.461) 3.710 9.635 ( -0.215 0.000 -8.538) 8.540 9.850 ( 2.811 0.000 11.293) 11.638 9.850 ( -2.840 0.000 6.952) 7.509 10.073 ( -3.490 0.000 2.731) 4.432 10.096 ( -2.138 0.000 2.325) 3.159 10.946 ( 27.937 0.000 55.528) 62.160 10.985 ( 24.699 0.000 49.293) 55.135 11.951 ( -0.040 0.000 0.215) 0.219 11.997 ( 1.292 0.000 -0.632) 1.438 12.194 ( 3.280 0.000 7.138) 7.856 12.803 ( -6.505 0.000 1.352) 6.645 13.579 ( 0.252 0.000 -2.548) 2.560 14.255 ( -0.979 0.000 -1.755) 2.009 14.426 ( -1.503 0.000 -1.573) 2.175 14.776 ( -9.682 0.000 -9.081) 13.274 14.982 ( 3.099 0.000 -6.012) 6.764 15.289 ( 0.710 0.000 1.077) 1.290 15.307 ( -0.779 0.000 -1.525) 1.713 15.382 ( 0.005 0.000 0.380) 0.380 15.717 ( 19.057 0.000 -22.296) 29.331 15.757 ( 21.205 0.000 -23.828) 31.897 16.847 ( -15.756 0.000 13.889) 21.004 16.874 ( -20.156 0.000 10.696) 22.818 17.194 ( 2.183 0.000 4.653) 5.139 17.287 ( -2.613 0.000 1.047) 2.815 ======================= Grid point 56 (23/50) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 2.777 0.000 -2.297) 3.604 0.987 ( 5.524 0.000 10.569) 11.926 1.008 ( 12.517 0.000 7.932) 14.819 1.305 ( 2.377 0.000 2.954) 3.792 1.374 ( 7.609 0.000 0.743) 7.645 1.431 ( 5.157 0.000 3.092) 6.013 1.444 ( 4.156 0.000 -0.212) 4.162 1.539 ( -3.418 0.000 -4.616) 5.744 1.617 ( -0.704 0.000 -4.437) 4.493 1.619 ( -6.775 0.000 -5.440) 8.689 1.738 ( -0.982 0.000 -1.967) 2.198 1.753 ( -13.645 0.000 -1.182) 13.696 1.893 ( -5.011 0.000 4.138) 6.499 1.909 ( -0.611 0.000 -4.252) 4.296 1.948 ( -7.389 0.000 4.106) 8.453 1.967 ( 3.261 0.000 -9.594) 10.133 2.030 ( -4.126 0.000 3.005) 5.104 2.161 ( 2.100 0.000 2.594) 3.337 2.184 ( -4.681 0.000 -4.989) 6.841 2.222 ( -4.812 0.000 -5.674) 7.440 2.317 ( -8.071 0.000 -2.588) 8.475 2.357 ( 3.896 0.000 -10.254) 10.969 2.399 ( -2.382 0.000 3.299) 4.069 2.526 ( -5.189 0.000 -12.189) 13.248 2.533 ( -4.976 0.000 -5.520) 7.432 2.683 ( -8.645 0.000 -1.041) 8.707 2.738 ( -0.062 0.000 -3.615) 3.616 2.781 ( -0.730 0.000 -1.368) 1.550 2.804 ( -8.478 0.000 2.737) 8.909 2.897 ( 3.689 0.000 -11.331) 11.917 2.904 ( -6.857 0.000 -3.456) 7.679 2.959 ( -3.420 0.000 -3.011) 4.557 3.127 ( 12.055 0.000 12.892) 17.650 3.136 ( 8.096 0.000 7.011) 10.710 3.235 ( 1.082 0.000 2.396) 2.629 3.376 ( -0.163 0.000 -0.045) 0.169 3.542 ( -1.534 0.000 -2.613) 3.030 3.636 ( -5.806 0.000 -0.117) 5.807 3.663 ( 1.162 0.000 0.372) 1.220 3.709 ( 3.739 0.000 -1.330) 3.968 3.821 ( 2.086 0.000 3.859) 4.386 3.920 ( 4.740 0.000 5.633) 7.362 4.018 ( -4.594 0.000 -7.508) 8.802 4.108 ( 3.189 0.000 1.555) 3.547 4.115 ( -5.315 0.000 -12.877) 13.931 4.229 ( 6.272 0.000 0.564) 6.297 4.281 ( 3.332 0.000 2.468) 4.147 4.386 ( 4.523 0.000 0.378) 4.539 4.433 ( 9.004 0.000 7.253) 11.562 4.489 ( 7.323 0.000 5.878) 9.390 4.566 ( 6.278 0.000 4.140) 7.520 4.620 ( 2.303 0.000 -3.184) 3.929 4.763 ( 3.371 0.000 3.131) 4.601 4.883 ( 6.983 0.000 5.868) 9.121 4.958 ( 9.580 0.000 6.408) 11.525 5.182 ( -1.265 0.000 -6.871) 6.987 5.197 ( 4.759 0.000 1.615) 5.025 5.465 ( 5.096 0.000 -3.738) 6.320 5.547 ( 3.645 0.000 5.305) 6.436 5.631 ( 1.045 0.000 6.695) 6.776 5.664 ( 5.970 0.000 -4.064) 7.221 5.842 ( 1.901 0.000 -5.569) 5.884 5.939 ( 9.653 0.000 -7.780) 12.398 5.986 ( 1.518 0.000 -5.650) 5.851 5.995 ( 7.385 0.000 -5.908) 9.457 6.226 ( 10.650 0.000 -2.303) 10.896 6.260 ( 3.973 0.000 -16.206) 16.686 6.402 ( 6.371 0.000 -3.914) 7.478 6.568 ( -3.160 0.000 3.672) 4.845 6.673 ( -3.841 0.000 -1.929) 4.298 6.949 ( 6.170 0.000 7.465) 9.685 6.991 ( 6.297 0.000 3.233) 7.078 7.089 ( -1.783 0.000 0.432) 1.835 7.117 ( 0.294 0.000 11.410) 11.414 7.515 ( -2.127 0.000 6.368) 6.714 7.703 ( 8.042 0.000 11.667) 14.170 7.744 ( -6.713 0.000 -6.757) 9.525 8.066 ( -3.281 0.000 5.404) 6.322 8.146 ( -4.263 0.000 8.630) 9.626 8.381 ( -4.552 0.000 2.686) 5.286 9.100 ( 7.023 0.000 4.008) 8.086 9.173 ( 12.172 0.000 -2.112) 12.354 9.290 ( 8.279 0.000 -1.871) 8.488 9.626 ( -0.913 0.000 -6.944) 7.004 9.798 ( -2.089 0.000 7.220) 7.516 9.860 ( -1.390 0.000 3.691) 3.945 9.986 ( -4.703 0.000 1.988) 5.106 10.031 ( -4.146 0.000 2.193) 4.690 11.570 ( 23.959 0.000 25.402) 34.919 11.711 ( 42.628 0.000 40.411) 58.739 11.967 ( 0.464 0.000 -1.026) 1.126 12.060 ( 6.413 0.000 2.736) 6.972 12.279 ( 4.611 0.000 5.980) 7.551 12.766 ( 9.408 0.000 15.756) 18.351 13.564 ( -2.345 0.000 -4.411) 4.996 14.253 ( 1.782 0.000 0.844) 1.972 14.399 ( -0.839 0.000 -0.023) 0.839 14.643 ( -2.973 0.000 -0.786) 3.075 15.012 ( -0.647 0.000 -1.840) 1.950 15.291 ( -0.594 0.000 -0.536) 0.800 15.311 ( 1.219 0.000 1.627) 2.033 15.382 ( 0.055 0.000 0.792) 0.794 16.154 ( 18.427 0.000 -18.082) 25.817 16.166 ( 11.424 0.000 -9.352) 14.764 16.366 ( -24.762 0.000 9.874) 26.658 16.470 ( -14.984 0.000 3.953) 15.497 17.197 ( -1.885 0.000 -0.618) 1.984 17.222 ( -4.031 0.000 -2.032) 4.514 ======================= Grid point 57 (24/50) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 9.622 0.000 -1.815) 9.791 1.014 ( -0.396 0.000 6.811) 6.822 1.223 ( 4.660 0.000 -0.184) 4.663 1.314 ( -3.447 0.000 3.704) 5.060 1.360 ( -14.003 0.000 -2.295) 14.189 1.426 ( 0.046 0.000 -1.366) 1.367 1.481 ( -1.526 0.000 0.298) 1.554 1.561 ( 0.332 0.000 -0.259) 0.421 1.570 ( 8.280 0.000 3.763) 9.095 1.640 ( 9.111 0.000 0.900) 9.156 1.695 ( 6.740 0.000 -0.733) 6.780 1.700 ( -3.600 0.000 -0.493) 3.634 1.788 ( -5.142 0.000 5.235) 7.338 1.894 ( -1.571 0.000 -1.746) 2.349 1.921 ( 2.484 0.000 1.599) 2.954 1.944 ( -1.914 0.000 1.395) 2.368 2.021 ( -4.328 0.000 -6.468) 7.782 2.088 ( -3.857 0.000 -6.889) 7.895 2.110 ( -2.891 0.000 -0.082) 2.893 2.140 ( -1.011 0.000 -4.768) 4.874 2.258 ( 4.209 0.000 -5.144) 6.646 2.328 ( -5.414 0.000 -8.499) 10.077 2.413 ( -5.522 0.000 -15.084) 16.063 2.450 ( -2.155 0.000 -6.661) 7.001 2.460 ( 0.155 0.000 -6.391) 6.393 2.479 ( -8.295 0.000 0.237) 8.299 2.651 ( -6.653 0.000 -2.756) 7.201 2.729 ( -11.984 0.000 -0.433) 11.992 2.760 ( 5.593 0.000 -2.963) 6.329 2.806 ( 0.050 0.000 -6.687) 6.687 2.867 ( 5.317 0.000 0.050) 5.317 3.072 ( 8.349 0.000 -15.164) 17.311 3.268 ( 1.086 0.000 -8.898) 8.964 3.273 ( 3.127 0.000 3.334) 4.571 3.357 ( -1.765 0.000 1.104) 2.081 3.385 ( 10.367 0.000 11.488) 15.474 3.436 ( -8.997 0.000 0.823) 9.035 3.532 ( 0.809 0.000 -3.036) 3.142 3.675 ( -1.430 0.000 -0.329) 1.468 3.734 ( -8.190 0.000 -4.658) 9.422 3.801 ( 3.937 0.000 -1.815) 4.336 3.973 ( -6.439 0.000 -12.273) 13.859 3.987 ( 1.267 0.000 5.235) 5.386 3.994 ( 2.159 0.000 5.834) 6.220 4.218 ( 6.094 0.000 2.841) 6.724 4.318 ( 3.196 0.000 -0.357) 3.216 4.397 ( 6.410 0.000 4.180) 7.652 4.469 ( 1.984 0.000 5.678) 6.014 4.552 ( -0.400 0.000 5.564) 5.578 4.556 ( 2.356 0.000 8.542) 8.861 4.632 ( 1.258 0.000 -1.851) 2.238 4.681 ( 2.279 0.000 2.569) 3.434 4.792 ( 2.518 0.000 1.081) 2.741 4.982 ( -2.434 0.000 -0.405) 2.467 5.137 ( 6.998 0.000 7.938) 10.583 5.297 ( 13.841 0.000 5.881) 15.038 5.333 ( 4.451 0.000 5.082) 6.756 5.489 ( 3.126 0.000 1.144) 3.329 5.646 ( 5.375 0.000 3.752) 6.555 5.721 ( 6.981 0.000 2.383) 7.377 5.734 ( -0.109 0.000 0.218) 0.244 5.875 ( -7.482 0.000 6.361) 9.820 5.882 ( 0.195 0.000 -4.704) 4.708 5.983 ( -7.598 0.000 5.100) 9.151 6.135 ( 7.716 0.000 -11.576) 13.912 6.353 ( 5.366 0.000 -16.420) 17.275 6.423 ( -3.142 0.000 -11.375) 11.801 6.550 ( -0.146 0.000 -13.295) 13.295 6.592 ( 13.260 0.000 1.542) 13.349 6.638 ( 7.138 0.000 -0.801) 7.183 6.980 ( -3.327 0.000 3.121) 4.562 7.014 ( -5.825 0.000 -0.476) 5.845 7.139 ( 8.574 0.000 9.174) 12.556 7.207 ( 7.089 0.000 7.238) 10.131 7.458 ( -3.463 0.000 5.413) 6.426 7.571 ( -9.761 0.000 -4.273) 10.655 7.887 ( 9.315 0.000 10.640) 14.141 8.030 ( -0.284 0.000 9.281) 9.285 8.084 ( -2.076 0.000 8.627) 8.873 8.252 ( -7.476 0.000 5.555) 9.314 9.270 ( 9.071 0.000 2.587) 9.432 9.398 ( 9.141 0.000 -0.243) 9.144 9.469 ( 7.717 0.000 -0.571) 7.738 9.581 ( -3.986 0.000 -3.591) 5.365 9.765 ( -0.850 0.000 4.561) 4.640 9.829 ( -0.935 0.000 0.732) 1.187 9.891 ( -4.073 0.000 0.705) 4.134 9.927 ( -5.822 0.000 1.359) 5.979 11.821 ( 5.511 0.000 0.074) 5.511 11.952 ( -1.640 0.000 -3.339) 3.719 12.171 ( 3.229 0.000 1.234) 3.456 12.293 ( -2.810 0.000 0.000) 2.810 12.581 ( 38.044 0.000 20.354) 43.147 13.407 ( 45.803 0.000 33.655) 56.838 13.459 ( -8.397 0.000 -4.733) 9.639 14.334 ( 4.364 0.000 3.835) 5.810 14.393 ( 0.050 0.000 0.768) 0.770 14.693 ( 10.550 0.000 10.284) 14.733 14.902 ( -12.983 0.000 3.635) 13.483 15.292 ( 0.995 0.000 1.474) 1.778 15.332 ( 0.715 0.000 1.784) 1.922 15.386 ( 0.415 0.000 1.578) 1.632 15.756 ( -25.661 0.000 19.809) 32.417 15.787 ( -31.041 0.000 23.663) 39.032 16.594 ( 17.775 0.000 -21.871) 28.183 16.654 ( 16.019 0.000 -20.654) 26.138 17.107 ( -7.452 0.000 -7.337) 10.458 17.115 ( -6.134 0.000 -6.733) 9.108 ======================= Grid point 58 (25/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.069 ( -11.125 0.000 -3.401) 11.633 1.069 ( 11.125 0.000 -3.401) 11.633 1.094 ( -9.191 0.000 2.783) 9.603 1.094 ( 9.191 0.000 2.783) 9.603 1.383 ( -4.392 0.000 3.630) 5.698 1.383 ( 4.392 0.000 3.630) 5.698 1.532 ( -3.669 0.000 0.562) 3.712 1.532 ( 3.669 0.000 0.562) 3.712 1.686 ( -3.585 0.000 2.802) 4.550 1.686 ( 3.585 0.000 2.802) 4.550 1.733 ( -4.257 0.000 0.504) 4.287 1.733 ( 4.257 0.000 0.504) 4.287 1.850 ( -6.916 0.000 0.384) 6.926 1.850 ( 6.916 0.000 0.384) 6.926 1.930 ( -0.674 0.000 4.016) 4.072 1.930 ( 0.674 0.000 4.016) 4.072 1.938 ( -6.282 0.000 -1.553) 6.471 1.938 ( 6.282 0.000 -1.553) 6.471 2.189 ( -7.556 0.000 -6.619) 10.045 2.189 ( 7.556 0.000 -6.619) 10.045 2.261 ( -6.324 0.000 -14.816) 16.109 2.261 ( 6.324 0.000 -14.816) 16.109 2.380 ( -2.550 0.000 -3.356) 4.215 2.380 ( 2.550 0.000 -3.356) 4.215 2.426 ( -1.748 0.000 -7.438) 7.641 2.426 ( 1.748 0.000 -7.438) 7.641 2.563 ( -1.119 0.000 -2.034) 2.322 2.563 ( 1.119 0.000 -2.034) 2.322 2.818 ( -1.929 0.000 -11.426) 11.588 2.818 ( 1.929 0.000 -11.426) 11.588 3.102 ( -14.233 0.000 4.429) 14.906 3.102 ( 14.233 0.000 4.429) 14.906 3.224 ( -5.379 0.000 -15.410) 16.321 3.224 ( 5.379 0.000 -15.410) 16.321 3.362 ( -1.246 0.000 1.772) 2.166 3.362 ( 1.246 0.000 1.772) 2.166 3.567 ( -7.869 0.000 4.332) 8.983 3.567 ( 7.869 0.000 4.332) 8.983 3.603 ( -4.841 0.000 -2.166) 5.303 3.603 ( 4.841 0.000 -2.166) 5.303 3.873 ( -3.578 0.000 -5.735) 6.759 3.873 ( 3.578 0.000 -5.735) 6.759 4.009 ( -0.469 0.000 5.766) 5.785 4.009 ( 0.469 0.000 5.766) 5.785 4.327 ( -3.287 0.000 1.899) 3.797 4.327 ( 3.287 0.000 1.899) 3.797 4.505 ( -2.824 0.000 6.470) 7.059 4.505 ( 2.824 0.000 6.470) 7.059 4.517 ( -4.722 0.000 4.982) 6.864 4.517 ( 4.722 0.000 4.982) 6.864 4.679 ( -2.017 0.000 1.977) 2.824 4.679 ( 2.017 0.000 1.977) 2.824 4.884 ( -5.511 0.000 -0.756) 5.563 4.884 ( 5.511 0.000 -0.756) 5.563 5.267 ( -6.053 0.000 4.832) 7.745 5.267 ( 6.053 0.000 4.832) 7.745 5.591 ( -12.540 0.000 7.924) 14.834 5.591 ( 12.540 0.000 7.924) 14.834 5.724 ( -13.741 0.000 7.185) 15.507 5.724 ( 13.741 0.000 7.185) 15.507 5.754 ( -4.501 0.000 3.810) 5.897 5.754 ( 4.501 0.000 3.810) 5.897 5.852 ( -4.715 0.000 -0.752) 4.775 5.852 ( 4.715 0.000 -0.752) 4.775 6.291 ( -7.421 0.000 -11.390) 13.594 6.291 ( 7.421 0.000 -11.390) 13.594 6.466 ( -5.252 0.000 -15.533) 16.397 6.466 ( 5.252 0.000 -15.533) 16.397 6.849 ( -9.889 0.000 -1.477) 9.998 6.849 ( 9.889 0.000 -1.477) 9.998 6.850 ( -9.451 0.000 1.338) 9.545 6.850 ( 9.451 0.000 1.338) 9.545 7.311 ( -3.217 0.000 5.534) 6.401 7.311 ( 3.217 0.000 5.534) 6.401 7.390 ( -1.667 0.000 2.008) 2.610 7.390 ( 1.667 0.000 2.008) 2.610 8.036 ( -0.550 0.000 10.462) 10.476 8.036 ( 0.550 0.000 10.462) 10.476 8.090 ( -7.015 0.000 7.416) 10.208 8.090 ( 7.015 0.000 7.416) 10.208 9.453 ( -8.091 0.000 0.216) 8.094 9.453 ( 8.091 0.000 0.216) 8.094 9.530 ( -2.752 0.000 1.880) 3.333 9.530 ( 2.752 0.000 1.880) 3.333 9.805 ( -5.137 0.000 0.791) 5.197 9.805 ( 5.137 0.000 0.791) 5.197 9.833 ( -1.461 0.000 -0.320) 1.495 9.833 ( 1.461 0.000 -0.320) 1.495 11.904 ( -3.085 0.000 -3.426) 4.611 11.904 ( 3.085 0.000 -3.426) 4.611 12.228 ( -2.904 0.000 -0.278) 2.917 12.228 ( 2.904 0.000 -0.278) 2.917 13.181 ( -20.060 0.000 1.980) 20.157 13.181 ( 20.060 0.000 1.980) 20.157 14.343 ( -40.313 0.000 22.294) 46.067 14.343 ( 40.313 0.000 22.294) 46.067 14.384 ( -1.098 0.000 1.322) 1.718 14.384 ( 1.098 0.000 1.322) 1.718 15.132 ( -29.766 0.000 22.962) 37.593 15.132 ( 29.766 0.000 22.962) 37.593 15.328 ( -1.572 0.000 2.780) 3.193 15.328 ( 1.572 0.000 2.780) 3.193 15.428 ( -6.036 0.000 6.550) 8.907 15.428 ( 6.036 0.000 6.550) 8.907 16.905 ( -12.381 0.000 -14.141) 18.795 16.905 ( 12.381 0.000 -14.141) 18.795 16.938 ( -11.200 0.000 -13.600) 17.618 16.938 ( 11.200 0.000 -13.600) 17.618 ======================= Grid point 63 (26/50) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 -3.889 11.552) 12.189 0.659 ( 0.000 -3.452 -2.094) 4.037 0.849 ( 0.000 8.091 14.370) 16.491 1.056 ( 0.000 -12.337 10.447) 16.166 1.314 ( 0.000 7.014 -2.959) 7.612 1.418 ( 0.000 6.642 1.018) 6.720 1.470 ( 0.000 5.403 4.018) 6.733 1.582 ( 0.000 7.912 -3.664) 8.719 1.674 ( 0.000 -8.582 1.452) 8.704 1.752 ( 0.000 6.701 -5.632) 8.754 1.765 ( 0.000 -4.651 -8.496) 9.686 1.880 ( 0.000 -5.427 -1.300) 5.580 1.916 ( 0.000 0.983 7.161) 7.229 1.998 ( 0.000 -6.129 3.572) 7.094 2.008 ( 0.000 3.832 -5.256) 6.505 2.110 ( 0.000 -4.623 -2.619) 5.313 2.268 ( 0.000 -2.259 -5.905) 6.323 2.276 ( 0.000 -3.529 -0.207) 3.535 2.314 ( 0.000 -0.125 1.207) 1.214 2.358 ( 0.000 2.945 4.243) 5.165 2.394 ( 0.000 -0.482 -1.270) 1.359 2.411 ( 0.000 -0.466 -0.894) 1.009 2.493 ( 0.000 -8.490 2.039) 8.732 2.513 ( 0.000 -6.490 -1.796) 6.734 2.615 ( 0.000 10.764 -2.826) 11.129 2.711 ( 0.000 4.316 -8.269) 9.327 2.761 ( 0.000 -0.672 -0.418) 0.791 2.772 ( 0.000 -2.233 -6.781) 7.139 2.836 ( 0.000 1.587 -7.443) 7.611 2.848 ( 0.000 -0.346 -6.057) 6.067 2.983 ( 0.000 0.611 2.083) 2.171 3.047 ( 0.000 -7.303 1.671) 7.492 3.150 ( 0.000 14.609 8.548) 16.926 3.333 ( 0.000 -3.223 -1.906) 3.745 3.341 ( 0.000 -1.097 8.513) 8.583 3.360 ( 0.000 -1.969 4.540) 4.949 3.537 ( 0.000 6.485 4.930) 8.146 3.547 ( 0.000 -1.402 3.317) 3.601 3.578 ( 0.000 1.034 0.741) 1.272 3.641 ( 0.000 3.357 3.530) 4.871 3.676 ( 0.000 -5.260 3.395) 6.260 3.766 ( 0.000 -4.538 1.577) 4.804 3.869 ( 0.000 4.374 5.804) 7.268 3.947 ( 0.000 -2.650 9.134) 9.511 4.064 ( 0.000 2.914 -4.702) 5.532 4.072 ( 0.000 0.937 4.320) 4.420 4.142 ( 0.000 -1.561 2.419) 2.879 4.182 ( 0.000 -4.580 -5.504) 7.161 4.388 ( 0.000 5.280 -6.584) 8.439 4.474 ( 0.000 0.119 4.123) 4.124 4.477 ( 0.000 -2.077 -3.064) 3.702 4.480 ( 0.000 -1.898 -0.677) 2.015 4.595 ( 0.000 2.548 -6.267) 6.765 4.655 ( 0.000 -3.102 -5.877) 6.646 4.886 ( 0.000 4.694 2.886) 5.510 4.970 ( 0.000 -3.511 3.750) 5.138 5.247 ( 0.000 2.916 -6.130) 6.788 5.298 ( 0.000 -1.969 -3.347) 3.883 5.495 ( 0.000 1.293 -9.387) 9.476 5.516 ( 0.000 -0.953 -9.077) 9.127 5.558 ( 0.000 1.299 -2.060) 2.435 5.590 ( 0.000 -1.923 -0.599) 2.014 5.634 ( 0.000 7.111 3.474) 7.914 5.798 ( 0.000 -8.548 1.417) 8.665 5.959 ( 0.000 7.793 -16.608) 18.345 6.094 ( 0.000 -5.183 -18.818) 19.519 6.170 ( 0.000 4.980 -2.467) 5.558 6.254 ( 0.000 -3.234 -2.596) 4.147 6.650 ( 0.000 4.587 15.379) 16.048 6.731 ( 0.000 -2.569 5.830) 6.371 6.804 ( 0.000 -0.343 3.944) 3.959 6.814 ( 0.000 -1.198 7.900) 7.991 7.097 ( 0.000 -0.743 1.544) 1.714 7.103 ( 0.000 -2.225 6.371) 6.749 7.559 ( 0.000 1.085 9.452) 9.514 7.560 ( 0.000 0.105 7.449) 7.450 7.909 ( 0.000 4.994 -5.856) 7.696 8.068 ( 0.000 -9.384 -5.438) 10.846 8.405 ( 0.000 0.278 0.497) 0.570 8.409 ( 0.000 -0.143 0.052) 0.152 8.859 ( 0.000 7.456 3.434) 8.208 8.985 ( 0.000 -2.961 0.093) 2.963 9.191 ( 0.000 9.955 3.263) 10.476 9.462 ( 0.000 -14.775 -0.328) 14.779 9.807 ( 0.000 1.043 11.679) 11.725 9.838 ( 0.000 -2.220 2.328) 3.217 10.152 ( 0.000 2.649 6.164) 6.709 10.173 ( 0.000 1.651 6.749) 6.948 10.665 ( 0.000 2.725 56.108) 56.174 10.716 ( 0.000 -2.050 48.964) 49.007 11.966 ( 0.000 0.187 0.264) 0.324 11.971 ( 0.000 -0.318 0.352) 0.474 12.273 ( 0.000 11.955 8.299) 14.553 12.603 ( 0.000 -20.585 5.161) 21.223 13.780 ( 0.000 16.072 -1.531) 16.144 14.101 ( 0.000 -14.915 -0.976) 14.947 14.603 ( 0.000 11.436 -12.789) 17.156 14.783 ( 0.000 -7.307 -17.705) 19.154 15.126 ( 0.000 9.187 -7.010) 11.556 15.258 ( 0.000 -3.637 -1.037) 3.782 15.322 ( 0.000 0.532 -2.698) 2.750 15.344 ( 0.000 -2.197 -3.661) 4.270 15.483 ( 0.000 1.057 -17.455) 17.487 15.497 ( 0.000 -0.351 -14.483) 14.487 17.037 ( 0.000 0.177 8.477) 8.478 17.076 ( 0.000 -3.042 5.764) 6.517 17.186 ( 0.000 5.640 10.019) 11.497 17.284 ( 0.000 -4.040 5.979) 7.216 ======================= Grid point 64 (27/50) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 1.373 -1.256 -0.359) 1.895 0.723 ( 5.551 -6.012 10.192) 13.070 0.870 ( 4.889 6.904 12.612) 15.186 1.053 ( 2.439 -11.297 9.227) 14.789 1.363 ( 4.152 6.076 -3.507) 8.152 1.449 ( 2.821 2.405 -2.035) 4.228 1.504 ( 0.837 8.510 4.126) 9.494 1.604 ( 1.592 4.375 -4.068) 6.183 1.658 ( -4.251 0.042 0.096) 4.252 1.664 ( -3.327 -2.944 -4.440) 6.280 1.795 ( -3.759 -0.931 -6.878) 7.893 1.821 ( -1.235 -2.395 -4.815) 5.518 1.888 ( -2.229 -1.514 -0.653) 2.772 1.947 ( -4.778 -5.346 0.546) 7.191 2.014 ( 2.051 3.867 6.722) 8.021 2.134 ( 0.578 0.023 -0.674) 0.888 2.184 ( -4.728 1.792 -0.289) 5.064 2.217 ( -9.015 4.225 2.237) 10.204 2.256 ( -2.885 -4.389 -1.920) 5.592 2.329 ( -3.091 -5.851 -1.185) 6.722 2.350 ( -0.889 -0.976 -5.505) 5.661 2.380 ( -4.144 -0.068 -5.341) 6.760 2.492 ( -3.434 -0.164 2.415) 4.202 2.514 ( -2.487 1.326 0.149) 2.823 2.580 ( 3.012 -5.110 2.629) 6.488 2.645 ( -2.097 -3.720 -2.125) 4.770 2.734 ( -2.078 2.832 -7.519) 8.299 2.783 ( -0.740 -1.278 -6.492) 6.658 2.823 ( -0.970 1.382 -7.813) 7.993 2.880 ( 1.322 -3.674 -8.534) 9.385 2.951 ( -1.382 4.937 0.755) 5.182 3.055 ( -3.946 -2.950 1.303) 5.096 3.123 ( -11.769 0.246 6.542) 13.467 3.139 ( -4.601 -4.297 4.707) 7.861 3.292 ( 5.682 14.743 7.964) 17.694 3.502 ( 5.982 -4.497 1.605) 7.654 3.538 ( -1.071 8.456 2.935) 9.015 3.589 ( 0.987 0.966 -0.749) 1.571 3.636 ( 3.623 -0.950 2.621) 4.571 3.656 ( 4.209 -0.884 3.898) 5.805 3.730 ( -3.521 -5.298 -0.654) 6.395 3.767 ( 5.998 -4.340 4.669) 8.753 3.986 ( 7.721 4.001 6.240) 10.703 4.052 ( 6.987 -2.282 6.928) 10.101 4.108 ( 4.901 3.519 -3.232) 6.845 4.176 ( 0.700 -2.165 -3.094) 3.841 4.201 ( 8.508 0.167 -0.565) 8.529 4.244 ( 5.278 -2.880 -4.491) 7.505 4.348 ( -0.415 2.112 -2.556) 3.342 4.373 ( -1.392 -0.340 1.324) 1.951 4.491 ( 0.462 1.784 -1.233) 2.218 4.537 ( 1.556 -2.359 -2.428) 3.726 4.669 ( 6.688 2.981 -0.489) 7.339 4.738 ( 7.296 -3.551 -0.564) 8.134 4.920 ( 2.165 6.575 3.861) 7.926 5.048 ( 4.789 -5.624 3.632) 8.231 5.251 ( 0.705 3.505 -6.417) 7.345 5.312 ( 2.815 -2.578 -3.779) 5.371 5.514 ( 3.041 1.258 -2.585) 4.185 5.545 ( 2.769 -1.787 -1.842) 3.775 5.618 ( 0.625 6.257 0.347) 6.298 5.703 ( 11.498 2.071 -6.998) 13.619 5.735 ( 9.831 -2.303 -4.383) 11.008 5.777 ( 0.385 -7.274 -2.301) 7.639 6.006 ( 3.862 7.124 -13.892) 16.083 6.130 ( 3.236 -4.833 -17.292) 18.244 6.193 ( 1.970 5.043 -1.418) 5.597 6.284 ( 2.492 -3.659 -2.438) 5.054 6.645 ( -1.007 3.611 10.156) 10.826 6.709 ( -2.100 -2.469 3.783) 4.982 6.841 ( 3.873 0.317 6.822) 7.851 6.862 ( 4.529 -1.285 7.789) 9.101 7.090 ( -0.810 -1.271 3.535) 3.843 7.094 ( -0.621 -1.752 5.431) 5.740 7.559 ( -0.122 1.199 7.065) 7.167 7.585 ( 2.464 -0.517 9.030) 9.374 7.883 ( -2.313 5.638 -4.557) 7.609 8.044 ( -2.033 -8.790 -3.610) 9.718 8.331 ( -6.089 4.165 5.122) 8.980 8.397 ( -1.654 -2.406 1.662) 3.359 8.963 ( 8.915 3.791 -0.189) 9.689 9.030 ( 4.584 -0.955 -0.334) 4.695 9.225 ( 3.529 9.524 2.766) 10.527 9.480 ( 1.784 -13.591 -0.202) 13.709 9.812 ( -2.064 -0.275 2.124) 2.975 9.831 ( 0.755 -1.782 5.289) 5.632 10.132 ( -2.737 3.033 4.305) 5.935 10.145 ( -2.773 2.350 4.256) 5.597 10.955 ( 26.978 0.846 53.554) 59.971 10.974 ( 25.324 -0.950 50.404) 56.416 11.964 ( 0.437 1.140 -0.114) 1.226 11.988 ( 1.232 -1.064 -0.659) 1.756 12.293 ( 1.867 10.371 7.793) 13.106 12.576 ( -1.871 -17.079 5.679) 18.095 13.780 ( -0.161 16.343 -2.025) 16.469 14.103 ( 0.145 -14.456 -0.990) 14.490 14.508 ( -6.051 6.646 -7.680) 11.823 14.644 ( -9.274 -7.557 -12.054) 16.983 15.134 ( 0.926 8.800 -1.691) 9.009 15.255 ( 0.439 -3.669 0.886) 3.800 15.327 ( -0.192 1.821 -1.332) 2.265 15.364 ( 0.182 -1.652 -0.351) 1.698 15.730 ( 19.816 1.106 -23.095) 30.451 15.750 ( 20.835 -0.751 -23.792) 31.634 16.842 ( -16.410 0.228 12.365) 20.548 16.862 ( -18.434 -1.305 11.028) 21.520 17.224 ( 0.983 2.609 4.740) 5.499 17.271 ( -1.385 -1.734 2.981) 3.717 ======================= Grid point 65 (28/50) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 4.693 3.246 2.078) 6.073 0.860 ( 6.461 -8.990 8.159) 13.753 1.057 ( 11.456 4.819 6.956) 14.243 1.183 ( 8.604 -7.591 4.620) 12.369 1.454 ( 2.941 4.511 -3.486) 6.415 1.500 ( -2.511 4.626 2.247) 5.723 1.514 ( 0.999 2.067 -3.523) 4.205 1.548 ( -3.022 -1.085 -4.199) 5.286 1.577 ( -0.712 1.006 -1.670) 2.076 1.623 ( -1.427 -1.105 -2.510) 3.092 1.703 ( -3.887 -2.646 -0.506) 4.730 1.710 ( -6.350 -2.799 -0.237) 6.943 1.873 ( -1.634 -0.474 -1.631) 2.356 1.892 ( -1.801 -1.256 -1.014) 2.418 1.997 ( -5.389 4.043 -2.474) 7.177 2.026 ( -6.567 2.301 -1.145) 7.052 2.055 ( -4.478 2.773 -1.002) 5.362 2.121 ( -2.814 -1.059 0.658) 3.078 2.209 ( -1.860 -0.146 -5.597) 5.900 2.265 ( -4.261 1.718 -2.291) 5.134 2.316 ( -3.016 1.037 -4.412) 5.444 2.383 ( -5.431 -2.846 -2.599) 6.660 2.391 ( 5.556 -0.774 -7.779) 9.591 2.417 ( -1.967 0.523 1.369) 2.453 2.636 ( -1.989 -1.589 -4.518) 5.186 2.667 ( -4.797 -3.133 0.531) 5.754 2.671 ( -2.877 3.300 -4.428) 6.227 2.755 ( -2.903 1.530 -0.661) 3.347 2.814 ( 3.192 -5.419 -3.750) 7.322 2.844 ( -1.687 -6.323 -1.689) 6.759 2.894 ( -5.888 -0.842 -0.811) 6.003 2.905 ( -3.787 -3.006 1.625) 5.101 2.992 ( 2.393 6.737 -5.420) 8.971 3.141 ( 2.263 -7.471 -1.005) 7.871 3.453 ( 7.358 13.549 6.880) 16.883 3.468 ( -4.073 6.875 0.338) 7.999 3.551 ( -0.604 0.944 -2.253) 2.517 3.592 ( -7.102 -4.649 0.284) 8.494 3.636 ( 2.535 -1.387 -0.092) 2.891 3.744 ( 4.790 -7.218 5.885) 10.473 3.777 ( 4.782 5.864 1.263) 7.671 3.889 ( 5.274 -3.931 4.749) 8.113 4.022 ( -5.141 0.408 -8.773) 10.177 4.043 ( -4.677 -2.188 -8.819) 10.219 4.181 ( 2.214 2.703 -0.595) 3.545 4.219 ( 4.824 -1.205 2.240) 5.454 4.320 ( 5.853 3.118 0.194) 6.635 4.366 ( 7.282 -1.620 1.436) 7.597 4.465 ( 5.425 2.963 6.060) 8.656 4.504 ( 8.099 1.231 5.650) 9.951 4.539 ( 3.984 -2.327 3.122) 5.570 4.564 ( 2.256 -3.920 -2.019) 4.954 4.827 ( 6.894 5.025 5.076) 9.927 4.918 ( 9.280 -3.734 6.178) 11.757 4.976 ( 5.581 8.022 3.460) 10.367 5.132 ( 4.807 -6.476 1.820) 8.268 5.252 ( -1.142 6.136 -5.943) 8.619 5.386 ( 1.930 -6.787 -4.203) 8.213 5.564 ( 3.203 1.404 5.679) 6.669 5.595 ( 2.628 -1.882 5.224) 6.144 5.705 ( 5.426 3.320 -3.279) 7.157 5.786 ( 3.308 -4.489 -4.107) 6.925 5.958 ( 8.687 1.358 -7.022) 11.252 5.982 ( 7.983 -1.047 -6.382) 10.274 6.074 ( 2.395 7.128 -8.718) 11.513 6.204 ( 3.369 -5.251 -12.994) 14.414 6.287 ( 9.474 4.681 -3.611) 11.167 6.369 ( 7.450 -3.217 -3.756) 8.942 6.599 ( -3.326 2.513 1.387) 4.394 6.647 ( -3.699 -2.242 -1.377) 4.539 6.955 ( 6.095 0.889 7.590) 9.774 6.986 ( 6.641 -1.323 5.219) 8.549 7.064 ( -1.499 -1.040 5.765) 6.047 7.082 ( 0.073 -2.098 7.014) 7.322 7.550 ( -1.138 3.377 5.543) 6.590 7.633 ( 0.425 -4.737 4.325) 6.429 7.843 ( -0.040 7.820 1.751) 8.013 8.003 ( -1.419 -7.201 1.016) 7.409 8.207 ( -5.363 6.139 9.363) 12.415 8.324 ( -5.080 -5.098 4.753) 8.624 9.157 ( 7.859 2.871 -0.568) 8.387 9.182 ( 10.617 0.189 -1.672) 10.750 9.339 ( 7.202 7.148 1.207) 10.219 9.539 ( 4.077 -10.203 0.167) 10.988 9.748 ( -4.049 1.437 0.862) 4.382 9.820 ( -1.788 -4.482 1.287) 4.994 10.042 ( -5.293 3.567 3.142) 7.115 10.067 ( -4.845 1.196 3.086) 5.867 11.597 ( 26.954 2.641 27.644) 38.701 11.663 ( 35.094 -3.766 34.090) 49.070 11.991 ( 1.940 2.385 -0.473) 3.111 12.045 ( 5.789 -2.340 1.613) 6.449 12.374 ( 8.327 9.887 11.436) 17.259 12.614 ( 11.052 -12.684 15.817) 23.092 13.760 ( -2.200 17.070 -3.377) 17.540 14.107 ( 0.182 -15.193 -0.483) 15.201 14.425 ( -1.354 2.687 -0.939) 3.152 14.510 ( -2.649 -6.857 -2.442) 7.746 15.147 ( -0.007 8.510 0.651) 8.535 15.271 ( 0.788 -4.056 1.537) 4.409 15.318 ( -0.408 2.289 -0.222) 2.336 15.362 ( -0.176 -1.873 0.363) 1.916 16.160 ( 15.857 0.392 -14.658) 21.598 16.165 ( 12.376 -0.119 -10.457) 16.203 16.392 ( -21.380 2.475 6.824) 22.579 16.445 ( -16.551 -2.387 4.041) 17.204 17.208 ( -2.542 0.928 -0.782) 2.817 17.221 ( -3.635 -0.291 -1.492) 3.940 ======================= Grid point 66 (29/50) ======================= q-point: ( 0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 8.098 2.605 0.874) 8.551 0.950 ( 3.362 -5.115 5.150) 7.999 1.251 ( 2.511 2.710 -0.736) 3.767 1.307 ( -2.950 -2.010 0.930) 3.689 1.359 ( -8.783 1.141 0.003) 8.857 1.400 ( -2.707 -2.447 1.181) 3.835 1.462 ( -0.424 -0.076 0.821) 0.927 1.493 ( 0.886 -2.944 1.620) 3.475 1.636 ( 4.791 3.393 -0.307) 5.879 1.686 ( 5.127 -0.925 -1.280) 5.364 1.715 ( -0.918 2.126 0.516) 2.372 1.719 ( 6.596 3.345 0.930) 7.454 1.803 ( -2.162 0.941 2.606) 3.514 1.876 ( 4.837 -4.042 1.043) 6.389 1.917 ( -3.660 0.673 1.178) 3.903 1.935 ( -2.114 0.991 -3.009) 3.808 2.014 ( -2.908 -1.147 -3.923) 5.016 2.033 ( -6.298 -1.936 0.130) 6.591 2.119 ( -4.904 2.670 -6.799) 8.798 2.191 ( -1.854 -2.051 -7.843) 8.316 2.264 ( -1.041 1.975 -7.043) 7.389 2.298 ( -0.134 -0.694 -5.228) 5.276 2.433 ( -2.363 0.671 -10.754) 11.031 2.449 ( -1.912 -0.582 -4.628) 5.041 2.496 ( -5.321 2.572 -1.181) 6.027 2.522 ( -7.621 5.914 -6.073) 11.399 2.582 ( -4.717 -5.140 -3.557) 7.832 2.647 ( -9.508 -6.164 -2.228) 11.548 2.836 ( 2.381 2.814 -7.393) 8.261 2.841 ( 5.912 4.612 -3.076) 8.104 2.921 ( 7.401 3.009 1.005) 8.052 3.038 ( 4.771 -4.155 -6.608) 9.148 3.072 ( 7.253 -5.558 -0.360) 9.145 3.176 ( 0.575 -8.049 -6.075) 10.101 3.372 ( -5.999 1.633 1.362) 6.365 3.409 ( -9.155 -1.839 1.242) 9.420 3.545 ( 0.623 2.638 -2.915) 3.981 3.564 ( 3.310 3.275 -0.697) 4.708 3.675 ( 0.147 2.284 -1.161) 2.566 3.732 ( -5.377 -0.188 -5.729) 7.859 3.866 ( 3.629 4.674 2.696) 6.502 3.928 ( -2.675 -1.839 -4.776) 5.775 3.973 ( 0.941 -2.474 2.760) 3.824 3.978 ( 1.273 -1.880 4.191) 4.766 4.275 ( 5.988 4.256 2.051) 7.627 4.344 ( 6.594 -1.570 2.097) 7.095 4.401 ( 2.439 4.366 -0.136) 5.004 4.483 ( 3.323 -0.242 4.549) 5.639 4.540 ( 0.193 -0.921 5.139) 5.224 4.560 ( 2.468 -2.235 2.638) 4.248 4.588 ( -0.085 0.321 4.287) 4.300 4.635 ( 1.570 -3.083 4.326) 5.540 4.906 ( 2.929 8.843 2.335) 9.604 5.063 ( 3.237 -1.998 4.061) 5.564 5.085 ( 0.111 3.956 2.638) 4.756 5.255 ( 1.122 -7.665 3.713) 8.590 5.329 ( 12.537 2.987 5.038) 13.837 5.413 ( 7.665 -5.411 1.999) 9.593 5.667 ( 6.102 1.744 3.661) 7.327 5.702 ( 6.716 -1.596 2.441) 7.322 5.767 ( -0.590 2.714 0.720) 2.869 5.830 ( -1.015 -3.462 -0.562) 3.651 5.924 ( -6.671 3.059 3.917) 8.319 5.969 ( -7.180 -1.395 4.711) 8.700 6.202 ( 7.376 5.373 -12.791) 15.713 6.305 ( 6.241 -4.506 -15.093) 16.943 6.463 ( -2.484 3.447 -12.116) 12.839 6.527 ( -1.128 -2.496 -13.028) 13.313 6.606 ( 11.110 1.063 0.781) 11.188 6.625 ( 8.527 -0.926 -0.347) 8.584 6.970 ( -3.979 -0.456 2.719) 4.841 6.985 ( -5.176 -1.953 0.901) 5.605 7.156 ( 8.996 1.676 8.454) 12.458 7.192 ( 8.630 -1.569 7.394) 11.472 7.496 ( -4.378 3.092 3.624) 6.470 7.550 ( -7.578 -2.096 -1.070) 7.935 7.920 ( 6.387 3.402 8.744) 11.350 8.001 ( 1.336 -3.800 6.259) 7.443 8.115 ( -3.653 3.929 10.235) 11.556 8.204 ( -6.393 -4.308 7.181) 10.535 9.323 ( 8.251 3.874 0.915) 9.161 9.384 ( 8.296 -2.300 -0.676) 8.635 9.483 ( 5.380 4.663 1.140) 7.211 9.631 ( -1.880 -7.500 3.678) 8.562 9.665 ( 2.611 4.652 -2.831) 6.040 9.782 ( -0.998 -5.546 -0.484) 5.656 9.928 ( -5.681 2.766 1.844) 6.582 9.951 ( -6.287 0.471 1.893) 6.582 11.882 ( 5.875 6.002 0.305) 8.404 11.981 ( 1.045 0.985 -2.762) 3.113 12.080 ( 3.357 -5.556 2.050) 6.807 12.146 ( 0.399 -8.207 -0.221) 8.219 12.842 ( 33.623 19.306 20.992) 44.090 13.214 ( 39.703 -16.813 27.824) 51.315 13.668 ( -7.247 18.605 -2.980) 20.187 14.085 ( -3.557 -21.226 0.177) 21.523 14.467 ( 6.233 6.211 5.607) 10.434 14.587 ( 11.788 -5.881 10.546) 16.875 15.098 ( -6.909 11.688 3.757) 14.088 15.269 ( -1.840 -5.281 2.485) 6.119 15.323 ( 1.088 1.422 1.553) 2.371 15.362 ( 0.348 -1.982 1.536) 2.531 15.763 ( -26.932 0.734 20.682) 33.964 15.779 ( -29.573 -0.735 22.569) 37.208 16.610 ( 17.332 1.515 -21.649) 27.773 16.641 ( 16.448 -1.309 -21.033) 26.733 17.112 ( -7.201 0.365 -7.129) 10.140 17.116 ( -6.546 -0.005 -6.834) 9.463 ======================= Grid point 67 (30/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -11.011 0.041 -1.568) 11.123 1.066 ( 11.011 0.042 -1.568) 11.123 1.079 ( -10.041 -1.132 1.463) 10.210 1.079 ( 10.041 -1.132 1.463) 10.210 1.411 ( -3.850 2.753 3.084) 5.649 1.411 ( 3.850 2.753 3.084) 5.649 1.481 ( -3.294 -4.039 1.771) 5.505 1.481 ( 3.294 -4.039 1.771) 5.505 1.695 ( -0.520 2.689 2.912) 3.997 1.695 ( 0.520 2.689 2.912) 3.997 1.765 ( -2.677 -2.628 2.300) 4.400 1.765 ( 2.677 -2.628 2.300) 4.400 1.865 ( -2.348 3.894 -0.898) 4.635 1.865 ( 2.348 3.894 -0.898) 4.635 1.909 ( -3.592 0.746 -0.877) 3.772 1.909 ( 3.592 0.746 -0.877) 3.772 1.994 ( -5.590 2.187 -1.182) 6.118 1.994 ( 5.590 2.187 -1.182) 6.118 2.080 ( -7.709 -6.620 -6.516) 12.071 2.080 ( 7.709 -6.620 -6.516) 12.071 2.333 ( -4.549 3.230 -9.106) 10.680 2.333 ( 4.549 3.230 -9.106) 10.680 2.371 ( -2.919 -0.389 -5.829) 6.531 2.371 ( 2.919 -0.389 -5.829) 6.531 2.442 ( -0.687 1.759 -6.019) 6.308 2.442 ( 0.687 1.759 -6.019) 6.308 2.510 ( -0.991 -4.277 -4.597) 6.356 2.510 ( 0.991 -4.277 -4.597) 6.356 2.910 ( -2.107 8.085 -10.894) 13.729 2.910 ( 2.107 8.085 -10.894) 13.729 3.072 ( -2.125 -6.110 -7.691) 10.050 3.072 ( 2.125 -6.110 -7.691) 10.050 3.178 ( -6.820 0.542 -0.256) 6.846 3.178 ( 6.820 0.542 -0.256) 6.846 3.265 ( -6.546 -6.794 4.785) 10.578 3.265 ( 6.546 -6.794 4.785) 10.578 3.598 ( -4.005 3.045 -5.127) 7.183 3.598 ( 4.005 3.045 -5.127) 7.183 3.641 ( -3.312 -0.200 -4.440) 5.542 3.641 ( 3.312 -0.200 -4.440) 5.542 3.906 ( -0.507 4.235 1.362) 4.477 3.906 ( 0.507 4.235 1.362) 4.477 3.991 ( -0.481 -2.873 5.420) 6.153 3.991 ( 0.481 -2.873 5.420) 6.153 4.385 ( -3.430 5.039 1.118) 6.197 4.385 ( 3.430 5.039 1.118) 6.197 4.477 ( -4.377 -3.569 3.063) 6.425 4.477 ( 4.377 -3.569 3.063) 6.425 4.544 ( -2.439 3.288 6.043) 7.299 4.544 ( 2.439 3.288 6.043) 7.299 4.623 ( -2.215 -4.329 4.020) 6.310 4.623 ( 2.215 -4.329 4.020) 6.310 4.988 ( -4.885 9.028 0.267) 10.268 4.988 ( 4.885 9.028 0.267) 10.268 5.175 ( -5.263 -8.580 2.904) 10.476 5.175 ( 5.263 -8.580 2.904) 10.476 5.616 ( -12.114 2.335 8.094) 14.755 5.616 ( 12.114 2.335 8.094) 14.755 5.674 ( -11.970 -3.337 7.588) 14.560 5.674 ( 11.970 -3.337 7.588) 14.560 5.794 ( -5.800 2.544 2.980) 7.000 5.794 ( 5.800 2.544 2.980) 7.000 5.837 ( -5.109 -1.574 0.870) 5.416 5.837 ( 5.109 -1.574 0.870) 5.416 6.347 ( -6.675 4.674 -12.548) 14.961 6.347 ( 6.675 4.674 -12.548) 14.961 6.432 ( -5.760 -3.370 -14.632) 16.082 6.432 ( 5.760 -3.370 -14.632) 16.082 6.832 ( -5.128 -0.589 -0.048) 5.162 6.832 ( 5.128 -0.589 -0.048) 5.162 6.840 ( -4.793 -1.080 0.510) 4.940 6.840 ( 4.793 -1.080 0.510) 4.940 7.343 ( -3.049 2.617 4.171) 5.791 7.343 ( 3.049 2.617 4.171) 5.791 7.383 ( -0.654 -1.082 2.528) 2.827 7.383 ( 0.654 -1.082 2.528) 2.827 8.043 ( -1.687 0.827 9.795) 9.974 8.043 ( 1.687 0.827 9.795) 9.974 8.070 ( -5.213 -1.676 8.234) 9.888 8.070 ( 5.213 -1.676 8.234) 9.888 9.481 ( -4.540 2.370 0.838) 5.190 9.481 ( 4.540 2.370 0.838) 5.190 9.520 ( -1.794 -1.234 1.681) 2.751 9.520 ( 1.794 -1.234 1.681) 2.751 9.805 ( -5.933 0.295 0.342) 5.950 9.805 ( 5.933 0.295 0.342) 5.950 9.821 ( -3.383 -1.081 -0.196) 3.557 9.821 ( 3.383 -1.081 -0.196) 3.557 11.964 ( -2.462 5.984 -2.930) 7.103 11.964 ( 2.462 5.984 -2.930) 7.103 12.118 ( -1.663 -8.794 -1.516) 9.077 12.118 ( 1.663 -8.794 -1.516) 9.077 13.410 ( -19.020 20.619 4.174) 28.361 13.410 ( 19.020 20.619 4.174) 28.361 13.881 ( -19.609 -25.781 8.307) 33.439 13.881 ( 19.609 -25.781 8.307) 33.439 14.751 ( -20.379 16.711 14.868) 30.259 14.751 ( 20.379 16.711 14.868) 30.259 15.016 ( -23.918 -10.416 18.645) 32.066 15.016 ( 23.918 -10.416 18.645) 32.066 15.371 ( -4.675 2.851 5.944) 8.082 15.371 ( 4.675 2.851 5.944) 8.082 15.414 ( -5.982 -1.452 6.654) 9.064 15.414 ( 5.982 -1.452 6.654) 9.064 16.915 ( -12.084 0.879 -13.987) 18.505 16.915 ( 12.084 0.879 -13.987) 18.505 16.931 ( -11.493 -0.655 -13.716) 17.907 16.931 ( 11.493 -0.655 -13.716) 17.907 ======================= Grid point 81 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.703 ( 0.000 0.000 10.411) 10.411 0.972 ( 0.000 0.000 4.555) 4.555 1.044 ( 0.000 0.000 11.555) 11.555 1.140 ( 0.000 0.000 -9.123) 9.123 1.263 ( 0.000 0.000 -2.731) 2.731 1.324 ( 0.000 0.000 -4.264) 4.264 1.328 ( 0.000 0.000 -4.212) 4.212 1.547 ( 0.000 0.000 -3.787) 3.787 1.617 ( 0.000 0.000 -8.657) 8.657 1.621 ( 0.000 0.000 13.767) 13.767 1.773 ( 0.000 0.000 -9.172) 9.172 1.829 ( 0.000 0.000 1.125) 1.125 1.875 ( 0.000 0.000 -1.490) 1.490 1.998 ( 0.000 0.000 -0.025) 0.025 2.058 ( 0.000 0.000 -4.856) 4.856 2.091 ( 0.000 0.000 0.533) 0.533 2.111 ( 0.000 0.000 -5.991) 5.991 2.159 ( 0.000 0.000 -9.767) 9.767 2.358 ( 0.000 0.000 3.004) 3.004 2.389 ( 0.000 0.000 0.354) 0.354 2.424 ( 0.000 0.000 -0.490) 0.490 2.500 ( 0.000 0.000 -2.774) 2.774 2.521 ( 0.000 0.000 4.237) 4.237 2.570 ( 0.000 0.000 -6.332) 6.332 2.619 ( 0.000 0.000 10.411) 10.411 2.695 ( 0.000 0.000 -2.550) 2.550 2.707 ( 0.000 0.000 -4.722) 4.722 2.716 ( 0.000 0.000 8.884) 8.884 2.779 ( 0.000 0.000 -3.952) 3.952 2.994 ( 0.000 0.000 -0.857) 0.857 3.043 ( 0.000 0.000 19.861) 19.861 3.059 ( 0.000 0.000 9.323) 9.323 3.105 ( 0.000 0.000 -2.667) 2.667 3.355 ( 0.000 0.000 -1.222) 1.222 3.455 ( 0.000 0.000 2.113) 2.113 3.456 ( 0.000 0.000 -0.438) 0.438 3.458 ( 0.000 0.000 -3.875) 3.875 3.573 ( 0.000 0.000 9.926) 9.926 3.669 ( 0.000 0.000 -8.632) 8.632 3.712 ( 0.000 0.000 4.056) 4.056 3.767 ( 0.000 0.000 3.806) 3.806 3.779 ( 0.000 0.000 -0.166) 0.166 3.857 ( 0.000 0.000 2.944) 2.944 3.961 ( 0.000 0.000 0.409) 0.409 4.061 ( 0.000 0.000 -5.056) 5.056 4.068 ( 0.000 0.000 -3.298) 3.298 4.155 ( 0.000 0.000 -5.234) 5.234 4.193 ( 0.000 0.000 2.371) 2.371 4.218 ( 0.000 0.000 -0.162) 0.162 4.270 ( 0.000 0.000 -12.903) 12.903 4.455 ( 0.000 0.000 -4.839) 4.839 4.542 ( 0.000 0.000 -7.744) 7.744 4.674 ( 0.000 0.000 13.548) 13.548 4.689 ( 0.000 0.000 15.073) 15.073 4.911 ( 0.000 0.000 3.565) 3.565 5.117 ( 0.000 0.000 -1.409) 1.409 5.128 ( 0.000 0.000 4.276) 4.276 5.294 ( 0.000 0.000 -8.881) 8.881 5.325 ( 0.000 0.000 3.330) 3.330 5.338 ( 0.000 0.000 -7.858) 7.858 5.420 ( 0.000 0.000 -5.497) 5.497 5.546 ( 0.000 0.000 -6.647) 6.647 5.569 ( 0.000 0.000 -13.659) 13.659 5.722 ( 0.000 0.000 8.680) 8.680 5.766 ( 0.000 0.000 -17.773) 17.773 5.984 ( 0.000 0.000 6.228) 6.228 6.025 ( 0.000 0.000 -5.451) 5.451 6.220 ( 0.000 0.000 -4.399) 4.399 6.810 ( 0.000 0.000 3.335) 3.335 6.862 ( 0.000 0.000 6.320) 6.320 6.867 ( 0.000 0.000 0.623) 0.623 7.049 ( 0.000 0.000 19.503) 19.503 7.080 ( 0.000 0.000 -3.052) 3.052 7.356 ( 0.000 0.000 10.153) 10.153 7.622 ( 0.000 0.000 -0.873) 0.873 7.689 ( 0.000 0.000 -11.347) 11.347 7.746 ( 0.000 0.000 10.187) 10.187 8.052 ( 0.000 0.000 -6.258) 6.258 8.402 ( 0.000 0.000 -0.237) 0.237 8.405 ( 0.000 0.000 -0.339) 0.339 8.924 ( 0.000 0.000 7.389) 7.389 9.080 ( 0.000 0.000 7.732) 7.732 9.109 ( 0.000 0.000 -1.948) 1.948 9.448 ( 0.000 0.000 -9.932) 9.932 9.991 ( 0.000 0.000 4.870) 4.870 10.024 ( 0.000 0.000 6.844) 6.844 10.125 ( 0.000 0.000 -1.303) 1.303 10.146 ( 0.000 0.000 0.325) 0.325 11.855 ( 0.000 0.000 48.349) 48.349 11.872 ( 0.000 0.000 60.177) 60.177 11.970 ( 0.000 0.000 0.275) 0.275 11.994 ( 0.000 0.000 6.277) 6.277 12.313 ( 0.000 0.000 7.054) 7.054 12.903 ( 0.000 0.000 8.013) 8.013 13.450 ( 0.000 0.000 -13.189) 13.189 14.242 ( 0.000 0.000 -0.534) 0.534 14.387 ( 0.000 0.000 -4.222) 4.222 14.436 ( 0.000 0.000 -38.536) 38.536 14.732 ( 0.000 0.000 -5.890) 5.890 14.987 ( 0.000 0.000 -22.778) 22.778 15.258 ( 0.000 0.000 -0.809) 0.809 15.287 ( 0.000 0.000 -0.307) 0.307 15.386 ( 0.000 0.000 0.223) 0.223 15.392 ( 0.000 0.000 -0.739) 0.739 17.210 ( 0.000 0.000 5.243) 5.243 17.220 ( 0.000 0.000 4.757) 4.757 17.257 ( 0.000 0.000 4.887) 4.887 17.331 ( 0.000 0.000 -0.750) 0.750 ======================= Grid point 82 (32/50) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 2.896 0.000 10.590) 10.979 1.032 ( 5.132 0.000 3.568) 6.250 1.052 ( 2.382 0.000 10.933) 11.189 1.189 ( 4.483 0.000 -8.559) 9.662 1.298 ( 3.001 0.000 -1.091) 3.193 1.334 ( 0.929 0.000 -6.903) 6.965 1.373 ( 4.308 0.000 -3.377) 5.474 1.542 ( -2.947 0.000 6.477) 7.116 1.557 ( -1.158 0.000 -2.084) 2.384 1.620 ( -9.231 0.000 -3.299) 9.803 1.706 ( 4.736 0.000 -2.481) 5.346 1.771 ( -2.672 0.000 0.405) 2.703 1.964 ( -7.122 0.000 -3.976) 8.157 1.968 ( 4.349 0.000 -9.100) 10.086 2.027 ( 1.243 0.000 0.715) 1.434 2.060 ( -6.879 0.000 -3.307) 7.632 2.081 ( 0.000 0.000 1.552) 1.552 2.130 ( -2.524 0.000 -8.206) 8.585 2.255 ( -7.799 0.000 1.071) 7.872 2.259 ( -10.122 0.000 2.953) 10.544 2.308 ( -8.273 0.000 -1.090) 8.345 2.387 ( -8.676 0.000 -1.118) 8.748 2.501 ( -2.000 0.000 -2.580) 3.264 2.583 ( -3.887 0.000 3.069) 4.952 2.584 ( -5.001 0.000 -0.954) 5.091 2.654 ( -0.160 0.000 -3.606) 3.609 2.713 ( -1.671 0.000 -4.516) 4.815 2.750 ( 3.237 0.000 12.825) 13.228 2.791 ( 3.265 0.000 -6.802) 7.545 2.906 ( -6.332 0.000 0.478) 6.350 3.002 ( -7.583 0.000 -2.506) 7.987 3.142 ( 6.988 0.000 18.232) 19.525 3.152 ( 5.787 0.000 8.573) 10.343 3.331 ( -14.896 0.000 8.101) 16.957 3.393 ( -1.398 0.000 0.737) 1.581 3.420 ( -5.121 0.000 4.177) 6.608 3.453 ( 5.296 0.000 -3.814) 6.526 3.546 ( 4.969 0.000 -3.901) 6.318 3.655 ( -1.167 0.000 0.056) 1.168 3.691 ( -1.923 0.000 -5.072) 5.424 3.803 ( -0.458 0.000 -3.827) 3.855 3.857 ( 5.317 0.000 -4.158) 6.750 3.894 ( 3.590 0.000 0.576) 3.636 3.985 ( -8.000 0.000 -10.296) 13.039 4.063 ( 0.277 0.000 -2.067) 2.085 4.105 ( 10.764 0.000 3.856) 11.433 4.191 ( 5.824 0.000 -3.527) 6.808 4.256 ( 3.469 0.000 2.013) 4.011 4.321 ( 9.271 0.000 2.487) 9.598 4.366 ( 8.086 0.000 -5.485) 9.771 4.464 ( 4.661 0.000 -1.192) 4.811 4.565 ( 2.709 0.000 -0.647) 2.785 4.776 ( 8.556 0.000 13.631) 16.094 4.854 ( 12.626 0.000 10.380) 16.345 4.945 ( 1.314 0.000 5.076) 5.243 5.098 ( -1.654 0.000 -3.000) 3.425 5.221 ( 2.951 0.000 7.527) 8.085 5.317 ( 6.813 0.000 -2.278) 7.184 5.333 ( 6.846 0.000 -10.566) 12.590 5.426 ( 4.912 0.000 -7.308) 8.805 5.508 ( 6.173 0.000 -5.264) 8.113 5.597 ( 4.880 0.000 -6.591) 8.201 5.643 ( 8.538 0.000 -7.285) 11.224 5.795 ( 5.145 0.000 3.440) 6.189 5.797 ( 3.083 0.000 -14.619) 14.941 5.964 ( -1.404 0.000 5.380) 5.561 6.063 ( 2.997 0.000 -5.503) 6.266 6.237 ( 1.399 0.000 -5.643) 5.813 6.800 ( -1.376 0.000 5.821) 5.981 6.836 ( -2.562 0.000 6.757) 7.226 6.903 ( 3.346 0.000 0.087) 3.347 7.070 ( 2.329 0.000 16.410) 16.575 7.078 ( -0.386 0.000 -3.415) 3.437 7.345 ( -0.938 0.000 9.992) 10.036 7.606 ( -1.589 0.000 -1.460) 2.158 7.666 ( -2.137 0.000 -10.069) 10.293 7.791 ( 4.233 0.000 9.911) 10.777 8.059 ( 0.660 0.000 -4.504) 4.552 8.380 ( -2.218 0.000 2.547) 3.378 8.419 ( 0.857 0.000 -0.527) 1.006 8.989 ( 6.354 0.000 4.997) 8.084 9.111 ( 2.947 0.000 7.312) 7.884 9.138 ( 3.303 0.000 -1.754) 3.740 9.456 ( 0.788 0.000 -9.349) 9.382 9.971 ( -1.759 0.000 5.331) 5.613 10.001 ( -2.306 0.000 5.523) 5.985 10.106 ( -3.642 0.000 0.397) 3.663 10.106 ( -1.838 0.000 -1.089) 2.136 11.869 ( -0.861 0.000 17.947) 17.967 11.960 ( -0.579 0.000 0.093) 0.586 12.060 ( 17.296 0.000 54.396) 57.079 12.079 ( 7.280 0.000 19.322) 20.648 12.344 ( 2.413 0.000 6.732) 7.151 12.947 ( 7.765 0.000 21.284) 22.656 13.443 ( -0.757 0.000 -13.000) 13.022 14.247 ( 1.459 0.000 1.826) 2.337 14.393 ( 0.363 0.000 -2.060) 2.092 14.607 ( 13.835 0.000 -34.380) 37.059 14.680 ( -1.829 0.000 -0.604) 1.926 15.229 ( 19.235 0.000 -27.536) 33.589 15.271 ( 0.873 0.000 -0.754) 1.153 15.301 ( 1.483 0.000 -0.174) 1.493 15.390 ( 0.300 0.000 0.377) 0.482 15.436 ( 5.314 0.000 -5.096) 7.362 17.069 ( -13.368 0.000 8.588) 15.889 17.076 ( -11.938 0.000 9.186) 15.063 17.248 ( -2.700 0.000 0.522) 2.750 17.278 ( -4.708 0.000 -1.965) 5.102 ======================= Grid point 83 (33/50) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.455 0.000 10.725) 11.268 1.130 ( 2.706 0.000 2.221) 3.501 1.156 ( 5.953 0.000 5.910) 8.388 1.298 ( 4.685 0.000 -7.858) 9.149 1.356 ( 0.756 0.000 -6.617) 6.660 1.380 ( 4.107 0.000 1.527) 4.381 1.447 ( -3.137 0.000 -3.631) 4.798 1.500 ( 7.813 0.000 -0.517) 7.830 1.532 ( 2.404 0.000 4.442) 5.051 1.536 ( -1.710 0.000 -2.415) 2.959 1.734 ( -1.081 0.000 2.366) 2.601 1.766 ( -4.801 0.000 1.632) 5.071 1.840 ( 0.227 0.000 -4.346) 4.352 1.876 ( -6.688 0.000 0.125) 6.689 1.975 ( -3.884 0.000 -0.267) 3.893 2.031 ( -4.157 0.000 2.950) 5.097 2.054 ( -4.704 0.000 -0.673) 4.752 2.061 ( -4.207 0.000 -5.963) 7.298 2.114 ( -0.860 0.000 -2.486) 2.631 2.119 ( -3.934 0.000 -4.788) 6.197 2.188 ( 0.489 0.000 -5.331) 5.353 2.215 ( -7.288 0.000 -6.331) 9.654 2.405 ( -7.395 0.000 -2.872) 7.933 2.432 ( -8.096 0.000 1.924) 8.321 2.453 ( -7.474 0.000 -2.087) 7.760 2.615 ( -5.875 0.000 -4.713) 7.532 2.709 ( 2.368 0.000 -5.122) 5.642 2.768 ( -5.248 0.000 -0.441) 5.267 2.828 ( -7.774 0.000 0.236) 7.778 2.838 ( -1.831 0.000 -6.698) 6.944 2.862 ( 5.360 0.000 11.098) 12.324 2.941 ( -14.579 0.000 7.202) 16.261 3.214 ( -11.091 0.000 -2.490) 11.367 3.268 ( 5.099 0.000 5.555) 7.541 3.373 ( -0.511 0.000 -0.945) 1.074 3.411 ( 9.439 0.000 11.431) 14.824 3.471 ( -2.650 0.000 -4.860) 5.536 3.607 ( -5.043 0.000 -2.997) 5.867 3.638 ( -0.980 0.000 -2.974) 3.132 3.689 ( 5.013 0.000 -0.214) 5.018 3.727 ( -2.567 0.000 -7.868) 8.276 3.831 ( -4.015 0.000 -11.495) 12.176 4.003 ( 6.326 0.000 2.873) 6.948 4.025 ( 4.893 0.000 3.633) 6.095 4.103 ( 4.675 0.000 -0.728) 4.732 4.210 ( 3.471 0.000 -3.237) 4.747 4.332 ( 4.761 0.000 2.562) 5.406 4.406 ( 10.493 0.000 3.114) 10.946 4.495 ( 5.865 0.000 -2.984) 6.581 4.539 ( 7.069 0.000 -1.470) 7.220 4.597 ( 6.424 0.000 3.370) 7.254 4.669 ( 6.310 0.000 3.069) 7.016 4.848 ( -2.051 0.000 4.796) 5.216 5.014 ( -2.785 0.000 -0.526) 2.834 5.136 ( 11.772 0.000 10.802) 15.977 5.140 ( 15.275 0.000 9.325) 17.897 5.281 ( 6.823 0.000 6.721) 9.577 5.420 ( 1.393 0.000 -1.467) 2.023 5.545 ( 9.993 0.000 -5.497) 11.405 5.609 ( 10.667 0.000 -7.702) 13.157 5.639 ( 7.086 0.000 0.128) 7.087 5.783 ( 10.892 0.000 -6.816) 12.849 5.816 ( 5.691 0.000 -5.402) 7.846 5.881 ( 4.579 0.000 1.406) 4.790 5.894 ( 4.329 0.000 -1.223) 4.498 5.985 ( 5.051 0.000 -8.392) 9.795 6.123 ( 3.000 0.000 -7.122) 7.728 6.269 ( 1.855 0.000 -8.772) 8.966 6.740 ( -4.132 0.000 10.599) 11.376 6.755 ( -4.990 0.000 7.904) 9.347 6.983 ( 3.356 0.000 -1.323) 3.607 7.050 ( -2.678 0.000 -4.455) 5.198 7.154 ( 5.758 0.000 10.035) 11.569 7.327 ( -0.425 0.000 9.020) 9.030 7.556 ( -3.279 0.000 -3.677) 4.927 7.608 ( -3.252 0.000 -4.950) 5.922 7.911 ( 7.075 0.000 8.868) 11.344 8.084 ( 1.891 0.000 -0.575) 1.977 8.322 ( -3.069 0.000 6.189) 6.909 8.410 ( -2.123 0.000 0.316) 2.147 9.175 ( 11.057 0.000 1.787) 11.201 9.200 ( 5.618 0.000 5.969) 8.197 9.260 ( 8.394 0.000 -1.516) 8.529 9.480 ( 1.340 0.000 -7.611) 7.728 9.922 ( -2.980 0.000 5.331) 6.108 9.932 ( -4.104 0.000 3.502) 5.395 10.009 ( -5.440 0.000 0.157) 5.443 10.046 ( -4.129 0.000 -0.671) 4.183 11.839 ( -1.253 0.000 5.069) 5.222 11.935 ( -1.785 0.000 -1.830) 2.557 12.182 ( 2.262 0.000 7.113) 7.464 12.350 ( -2.435 0.000 -0.063) 2.436 12.509 ( 23.816 0.000 37.204) 44.174 13.368 ( 32.054 0.000 42.506) 53.238 13.415 ( -2.139 0.000 -11.031) 11.237 14.322 ( 4.992 0.000 4.791) 6.919 14.398 ( 0.195 0.000 -0.140) 0.240 14.718 ( 7.236 0.000 10.274) 12.567 14.854 ( 7.509 0.000 -17.996) 19.499 15.291 ( 1.388 0.000 0.964) 1.690 15.337 ( 1.608 0.000 0.696) 1.752 15.400 ( 0.798 0.000 1.091) 1.352 15.672 ( 17.921 0.000 -20.495) 27.225 15.688 ( 24.097 0.000 -30.026) 38.500 16.695 ( -21.990 0.000 16.127) 27.270 16.741 ( -20.444 0.000 14.910) 25.304 17.140 ( -8.812 0.000 -6.374) 10.876 17.141 ( -7.664 0.000 -5.086) 9.198 ======================= Grid point 84 (34/50) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 5.700 0.000 6.217) 8.434 1.116 ( -2.426 0.000 3.208) 4.022 1.165 ( -5.110 0.000 -4.426) 6.761 1.280 ( -7.318 0.000 -5.600) 9.215 1.404 ( 3.876 0.000 2.942) 4.866 1.443 ( 4.354 0.000 2.807) 5.180 1.486 ( 3.016 0.000 0.390) 3.041 1.543 ( 1.330 0.000 -1.383) 1.919 1.640 ( 7.036 0.000 0.117) 7.037 1.649 ( 4.325 0.000 2.347) 4.921 1.710 ( -1.849 0.000 2.488) 3.100 1.722 ( 7.646 0.000 3.351) 8.348 1.851 ( 0.207 0.000 -5.197) 5.201 1.871 ( -6.722 0.000 1.517) 6.892 1.873 ( 1.875 0.000 -0.926) 2.091 1.956 ( 1.468 0.000 1.464) 2.073 1.971 ( -1.364 0.000 1.485) 2.016 1.971 ( -2.558 0.000 -2.846) 3.826 2.085 ( -5.252 0.000 -7.325) 9.013 2.126 ( -1.541 0.000 -4.649) 4.898 2.144 ( 4.390 0.000 -6.368) 7.734 2.164 ( -6.134 0.000 -0.118) 6.135 2.258 ( -7.940 0.000 2.247) 8.252 2.274 ( -2.102 0.000 -9.952) 10.171 2.324 ( -4.741 0.000 -5.887) 7.559 2.454 ( -8.999 0.000 -3.512) 9.660 2.620 ( -10.542 0.000 -0.664) 10.563 2.672 ( -3.606 0.000 -3.645) 5.127 2.676 ( -8.775 0.000 -3.940) 9.619 2.691 ( -4.286 0.000 -3.856) 5.765 2.859 ( 2.343 0.000 -5.256) 5.755 3.013 ( 8.465 0.000 10.112) 13.187 3.028 ( -5.414 0.000 -12.756) 13.857 3.339 ( -0.682 0.000 2.910) 2.989 3.371 ( 1.081 0.000 -0.628) 1.251 3.412 ( -2.987 0.000 -4.257) 5.200 3.462 ( -5.043 0.000 -1.750) 5.338 3.573 ( -4.079 0.000 -8.669) 9.581 3.576 ( 5.676 0.000 7.201) 9.169 3.691 ( -1.513 0.000 -0.583) 1.621 3.789 ( 3.540 0.000 0.070) 3.541 3.822 ( 1.073 0.000 -2.483) 2.705 4.078 ( 1.877 0.000 3.630) 4.086 4.093 ( 2.138 0.000 4.020) 4.553 4.240 ( 6.965 0.000 -0.094) 6.965 4.298 ( 4.364 0.000 -1.937) 4.774 4.448 ( 5.984 0.000 2.078) 6.335 4.560 ( 4.340 0.000 3.895) 5.831 4.569 ( 1.611 0.000 -3.611) 3.954 4.630 ( 1.528 0.000 1.513) 2.150 4.703 ( 3.795 0.000 5.906) 7.020 4.762 ( 2.156 0.000 3.312) 3.952 4.813 ( -0.093 0.000 1.738) 1.741 4.928 ( -4.296 0.000 -3.592) 5.599 5.249 ( 2.900 0.000 4.073) 5.000 5.384 ( -2.705 0.000 -1.911) 3.312 5.499 ( 16.306 0.000 12.102) 20.306 5.582 ( 15.976 0.000 9.958) 18.826 5.692 ( 4.628 0.000 0.653) 4.674 5.775 ( 5.287 0.000 3.493) 6.337 5.780 ( 5.496 0.000 -0.055) 5.496 5.875 ( 2.093 0.000 6.571) 6.896 5.938 ( 0.060 0.000 -1.715) 1.716 5.959 ( 5.522 0.000 -4.289) 6.992 5.988 ( 3.748 0.000 -5.210) 6.419 6.084 ( 3.196 0.000 -9.376) 9.906 6.198 ( 1.576 0.000 -10.865) 10.979 6.298 ( -1.328 0.000 -12.024) 12.097 6.683 ( 0.523 0.000 5.396) 5.421 6.689 ( 1.872 0.000 8.019) 8.235 6.956 ( -6.453 0.000 -5.186) 8.279 6.985 ( -3.949 0.000 -2.983) 4.949 7.292 ( 7.021 0.000 5.763) 9.083 7.344 ( 2.242 0.000 6.145) 6.541 7.478 ( -3.938 0.000 -2.216) 4.519 7.535 ( -4.013 0.000 -0.072) 4.014 8.066 ( 7.607 0.000 7.103) 10.408 8.137 ( 3.088 0.000 3.221) 4.462 8.262 ( -2.832 0.000 6.912) 7.470 8.335 ( -4.905 0.000 2.475) 5.493 9.332 ( 6.787 0.000 3.625) 7.695 9.408 ( 10.632 0.000 1.140) 10.693 9.456 ( 9.533 0.000 -0.827) 9.568 9.499 ( 0.012 0.000 -4.451) 4.451 9.849 ( -3.946 0.000 3.769) 5.457 9.853 ( -3.029 0.000 1.545) 3.401 9.897 ( -4.943 0.000 -0.187) 4.947 9.937 ( -6.293 0.000 -0.453) 6.309 11.830 ( 0.469 0.000 0.858) 0.978 11.894 ( -2.062 0.000 -2.483) 3.228 12.204 ( 0.560 0.000 2.024) 2.100 12.280 ( -3.470 0.000 -1.287) 3.701 12.948 ( 17.363 0.000 15.725) 23.426 13.349 ( -4.453 0.000 -6.415) 7.809 14.108 ( 35.890 0.000 34.737) 49.947 14.390 ( 1.297 0.000 1.572) 2.038 14.403 ( 0.262 0.000 0.323) 0.416 14.900 ( -2.828 0.000 -4.486) 5.303 15.046 ( 24.185 0.000 24.641) 34.527 15.335 ( 2.574 0.000 2.493) 3.583 15.362 ( 0.805 0.000 1.024) 1.302 15.439 ( 4.318 0.000 5.002) 6.608 16.060 ( 5.537 0.000 -13.177) 14.293 16.176 ( 19.251 0.000 -26.270) 32.568 16.242 ( -9.027 0.000 10.003) 13.474 16.248 ( -23.844 0.000 21.145) 31.869 16.909 ( -13.721 0.000 -12.710) 18.703 16.931 ( -12.841 0.000 -11.963) 17.550 ======================= Grid point 85 (35/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.031 ( -7.058 0.000 -0.484) 7.075 1.031 ( 7.058 0.000 -0.484) 7.075 1.127 ( -4.684 0.000 0.386) 4.700 1.127 ( 4.684 0.000 0.386) 4.700 1.473 ( -1.934 0.000 5.034) 5.393 1.473 ( 1.934 0.000 5.034) 5.393 1.544 ( -2.862 0.000 0.598) 2.924 1.544 ( 2.862 0.000 0.598) 2.924 1.728 ( -5.766 0.000 1.268) 5.903 1.728 ( 5.766 0.000 1.268) 5.903 1.747 ( -4.498 0.000 1.025) 4.613 1.747 ( 4.498 0.000 1.025) 4.613 1.805 ( -4.979 0.000 -3.893) 6.320 1.805 ( 4.979 0.000 -3.893) 6.320 1.952 ( -6.145 0.000 -0.003) 6.145 1.952 ( 6.145 0.000 -0.003) 6.145 2.015 ( -5.045 0.000 2.478) 5.621 2.015 ( 5.045 0.000 2.478) 5.621 2.058 ( -5.923 0.000 -4.410) 7.384 2.058 ( 5.923 0.000 -4.410) 7.384 2.066 ( -5.639 0.000 -1.812) 5.923 2.066 ( 5.639 0.000 -1.812) 5.923 2.263 ( -1.138 0.000 -7.748) 7.831 2.263 ( 1.138 0.000 -7.748) 7.831 2.296 ( -6.189 0.000 -4.992) 7.952 2.296 ( 6.189 0.000 -4.992) 7.952 2.514 ( -2.317 0.000 -3.303) 4.035 2.514 ( 2.317 0.000 -3.303) 4.035 2.643 ( -0.828 0.000 -6.071) 6.127 2.643 ( 0.828 0.000 -6.071) 6.127 2.939 ( -4.195 0.000 -10.833) 11.617 2.939 ( 4.195 0.000 -10.833) 11.617 3.200 ( -9.334 0.000 5.042) 10.609 3.200 ( 9.334 0.000 5.042) 10.609 3.380 ( -0.097 0.000 0.068) 0.119 3.380 ( 0.097 0.000 0.068) 0.119 3.487 ( -3.990 0.000 -7.283) 8.304 3.487 ( 3.990 0.000 -7.283) 8.304 3.653 ( -2.386 0.000 3.253) 4.034 3.653 ( 2.386 0.000 3.253) 4.034 3.831 ( -0.628 0.000 0.025) 0.629 3.831 ( 0.628 0.000 0.025) 0.629 4.106 ( -0.665 0.000 4.019) 4.074 4.106 ( 0.666 0.000 4.019) 4.074 4.338 ( -1.519 0.000 -0.654) 1.654 4.338 ( 1.519 0.000 -0.654) 1.654 4.551 ( -3.366 0.000 0.003) 3.366 4.551 ( 3.366 0.000 0.003) 3.366 4.615 ( -1.981 0.000 4.022) 4.483 4.615 ( 1.981 0.000 4.022) 4.483 4.761 ( -1.798 0.000 4.383) 4.738 4.761 ( 1.798 0.000 4.383) 4.738 4.851 ( -3.111 0.000 -1.583) 3.491 4.851 ( 3.111 0.000 -1.583) 3.491 5.313 ( -3.498 0.000 0.349) 3.516 5.313 ( 3.498 0.000 0.349) 3.516 5.716 ( -3.678 0.000 4.632) 5.915 5.716 ( 3.678 0.000 4.632) 5.915 5.814 ( -3.746 0.000 4.115) 5.565 5.814 ( 3.746 0.000 4.115) 5.565 5.873 ( -4.759 0.000 5.456) 7.240 5.873 ( 4.759 0.000 5.456) 7.240 5.950 ( -5.975 0.000 6.863) 9.099 5.950 ( 5.975 0.000 6.863) 9.099 6.107 ( -8.017 0.000 -5.893) 9.950 6.107 ( 8.017 0.000 -5.893) 9.950 6.187 ( -6.875 0.000 -11.846) 13.697 6.187 ( 6.875 0.000 -11.846) 13.697 6.797 ( -8.262 0.000 -3.209) 8.864 6.797 ( 8.262 0.000 -3.209) 8.864 6.835 ( -9.438 0.000 -2.248) 9.702 6.835 ( 9.438 0.000 -2.248) 9.702 7.397 ( -2.917 0.000 3.454) 4.520 7.397 ( 2.917 0.000 3.454) 4.520 7.437 ( -4.997 0.000 1.800) 5.311 7.437 ( 4.997 0.000 1.800) 5.311 8.199 ( -3.146 0.000 5.836) 6.630 8.199 ( 3.146 0.000 5.836) 6.630 8.217 ( -5.863 0.000 4.785) 7.568 8.217 ( 5.863 0.000 4.785) 7.568 9.455 ( -4.475 0.000 0.061) 4.475 9.455 ( 4.475 0.000 0.061) 4.475 9.563 ( -2.137 0.000 1.276) 2.489 9.563 ( 2.137 0.000 1.276) 2.489 9.817 ( -3.263 0.000 0.400) 3.288 9.817 ( 3.263 0.000 0.400) 3.288 9.829 ( -1.148 0.000 -0.093) 1.152 9.829 ( 1.148 0.000 -0.093) 1.152 11.854 ( -1.680 0.000 -1.575) 2.302 11.854 ( 1.680 0.000 -1.575) 2.302 12.225 ( -1.737 0.000 -0.069) 1.738 12.225 ( 1.737 0.000 -0.069) 1.738 13.215 ( -9.109 0.000 1.328) 9.206 13.215 ( 9.109 0.000 1.328) 9.206 14.403 ( -0.314 0.000 0.585) 0.664 14.403 ( 0.314 0.000 0.585) 0.664 14.698 ( -18.814 0.000 11.928) 22.277 14.698 ( 18.814 0.000 11.928) 22.277 15.366 ( -0.451 0.000 1.165) 1.249 15.366 ( 0.451 0.000 1.165) 1.249 15.633 ( -30.647 0.000 26.421) 40.464 15.633 ( 30.647 0.000 26.421) 40.464 15.669 ( -19.042 0.000 17.667) 25.975 15.669 ( 19.042 0.000 17.667) 25.975 16.572 ( -18.861 0.000 -19.077) 26.827 16.572 ( 18.861 0.000 -19.077) 26.827 16.610 ( -18.333 0.000 -19.396) 26.689 16.610 ( 18.333 0.000 -19.396) 26.689 ======================= Grid point 90 (36/50) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 3.851 10.342) 11.036 0.857 ( 0.000 -7.914 7.933) 11.206 1.094 ( 0.000 4.830 9.880) 10.998 1.188 ( 0.000 4.476 -8.696) 9.780 1.206 ( 0.000 -5.632 4.311) 7.093 1.290 ( 0.000 -5.006 -6.578) 8.267 1.412 ( 0.000 6.726 -12.196) 13.928 1.538 ( 0.000 -6.028 -11.465) 12.953 1.586 ( 0.000 6.851 6.181) 9.228 1.718 ( 0.000 7.282 1.022) 7.354 1.739 ( 0.000 -7.461 1.681) 7.648 1.849 ( 0.000 0.439 -2.126) 2.171 1.932 ( 0.000 -2.712 -5.316) 5.967 1.951 ( 0.000 6.292 0.159) 6.294 1.993 ( 0.000 -1.370 -1.953) 2.385 2.063 ( 0.000 -3.807 -4.071) 5.574 2.129 ( 0.000 2.517 -3.398) 4.228 2.227 ( 0.000 -2.929 0.053) 2.930 2.319 ( 0.000 -0.364 -0.211) 0.420 2.375 ( 0.000 -3.628 -1.420) 3.895 2.421 ( 0.000 3.537 2.713) 4.458 2.463 ( 0.000 4.899 -8.398) 9.723 2.498 ( 0.000 -4.607 -1.429) 4.823 2.603 ( 0.000 -6.334 -7.415) 9.752 2.650 ( 0.000 -0.045 13.325) 13.325 2.668 ( 0.000 6.522 1.186) 6.629 2.694 ( 0.000 -2.335 0.497) 2.387 2.746 ( 0.000 -2.191 -2.954) 3.678 2.788 ( 0.000 3.563 5.064) 6.192 2.835 ( 0.000 -4.321 17.352) 17.882 3.001 ( 0.000 1.685 0.620) 1.795 3.088 ( 0.000 -4.647 3.060) 5.564 3.257 ( 0.000 -1.013 -3.288) 3.440 3.303 ( 0.000 3.532 4.581) 5.784 3.399 ( 0.000 2.221 1.799) 2.858 3.498 ( 0.000 3.492 -5.253) 6.308 3.527 ( 0.000 -0.581 6.475) 6.501 3.622 ( 0.000 -5.016 -10.663) 11.784 3.625 ( 0.000 6.481 0.245) 6.486 3.692 ( 0.000 0.097 10.089) 10.090 3.730 ( 0.000 -3.219 6.012) 6.819 3.737 ( 0.000 -4.209 -2.298) 4.796 3.958 ( 0.000 6.363 2.960) 7.018 3.989 ( 0.000 2.468 0.353) 2.493 4.067 ( 0.000 0.131 -1.996) 2.000 4.075 ( 0.000 1.580 -4.611) 4.875 4.110 ( 0.000 -3.329 -0.286) 3.341 4.147 ( 0.000 -4.231 1.298) 4.426 4.264 ( 0.000 3.213 -5.162) 6.080 4.294 ( 0.000 0.878 -10.143) 10.181 4.446 ( 0.000 0.201 -6.180) 6.184 4.493 ( 0.000 -3.805 -7.684) 8.574 4.682 ( 0.000 0.406 13.889) 13.895 4.687 ( 0.000 -0.170 14.746) 14.747 4.977 ( 0.000 5.522 4.209) 6.943 5.081 ( 0.000 -4.398 4.613) 6.374 5.180 ( 0.000 5.405 -0.470) 5.426 5.276 ( 0.000 -3.243 -0.774) 3.334 5.312 ( 0.000 0.068 -6.061) 6.061 5.325 ( 0.000 -0.982 -8.408) 8.465 5.444 ( 0.000 2.267 -6.102) 6.510 5.500 ( 0.000 -3.097 -6.844) 7.512 5.630 ( 0.000 4.538 -15.009) 15.680 5.717 ( 0.000 -3.523 -14.685) 15.102 5.788 ( 0.000 4.879 5.750) 7.541 5.901 ( 0.000 -5.756 6.282) 8.520 6.098 ( 0.000 4.638 -4.482) 6.450 6.182 ( 0.000 -3.544 -4.618) 5.822 6.810 ( 0.000 0.065 3.375) 3.376 6.819 ( 0.000 -1.180 3.615) 3.803 6.936 ( 0.000 3.649 3.939) 5.370 7.000 ( 0.000 -2.954 7.103) 7.693 7.159 ( 0.000 5.754 8.814) 10.526 7.283 ( 0.000 -6.232 10.533) 12.239 7.618 ( 0.000 0.032 -1.905) 1.905 7.640 ( 0.000 -2.281 -4.505) 5.050 7.849 ( 0.000 7.264 2.596) 7.714 7.987 ( 0.000 -6.069 -2.778) 6.674 8.405 ( 0.000 0.168 -0.247) 0.299 8.406 ( 0.000 0.045 -0.271) 0.274 8.946 ( 0.000 2.138 4.282) 4.786 9.001 ( 0.000 -3.495 0.978) 3.630 9.261 ( 0.000 9.796 3.757) 10.492 9.417 ( 0.000 -4.556 -3.649) 5.837 9.881 ( 0.000 -4.255 2.327) 4.850 9.910 ( 0.000 -6.017 1.934) 6.320 10.217 ( 0.000 4.113 1.552) 4.396 10.229 ( 0.000 3.149 1.088) 3.332 11.849 ( 0.000 -0.286 50.113) 50.114 11.855 ( 0.000 -0.991 54.760) 54.769 11.974 ( 0.000 0.445 1.622) 1.682 11.986 ( 0.000 -0.664 4.229) 4.281 12.439 ( 0.000 11.707 10.853) 15.964 12.713 ( 0.000 -14.814 10.699) 18.273 13.659 ( 0.000 17.195 -13.549) 21.892 14.019 ( 0.000 -17.906 -11.895) 21.497 14.409 ( 0.000 1.757 -8.095) 8.284 14.436 ( 0.000 -0.722 -17.658) 17.672 14.842 ( 0.000 7.553 -15.441) 17.189 14.954 ( 0.000 -3.592 -21.241) 21.542 15.268 ( 0.000 0.874 -0.198) 0.896 15.284 ( 0.000 -0.495 0.132) 0.512 15.385 ( 0.000 0.019 -0.313) 0.314 15.389 ( 0.000 -0.298 -0.761) 0.817 17.163 ( 0.000 -1.437 4.683) 4.898 17.176 ( 0.000 -2.527 3.980) 4.714 17.325 ( 0.000 3.424 4.016) 5.277 17.354 ( 0.000 0.572 1.657) 1.752 ======================= Grid point 91 (37/50) ======================= q-point: ( 0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.192 4.134 10.127) 11.395 0.903 ( 4.097 -8.547 7.113) 11.851 1.097 ( 2.003 4.232 9.648) 10.724 1.203 ( 1.492 -4.091 2.310) 4.929 1.244 ( 3.896 1.366 -5.037) 6.512 1.326 ( 3.436 -4.388 -6.490) 8.554 1.433 ( 1.974 6.789 -11.371) 13.390 1.546 ( -0.700 -1.117 -4.486) 4.675 1.556 ( -2.360 -0.158 -3.644) 4.344 1.612 ( -5.477 -1.166 -3.587) 6.650 1.761 ( 0.049 2.006 1.928) 2.783 1.795 ( -3.712 5.503 5.418) 8.569 1.894 ( -2.279 -4.290 0.252) 4.865 1.967 ( -5.831 -5.835 -0.157) 8.250 2.027 ( 4.437 4.808 -6.301) 9.083 2.064 ( 2.325 2.614 -1.877) 3.970 2.120 ( -1.887 1.577 -5.184) 5.738 2.181 ( -5.779 3.371 -0.469) 6.706 2.225 ( -4.835 -3.940 -2.062) 6.569 2.272 ( -7.503 -3.024 -2.127) 8.364 2.329 ( -8.262 4.415 4.090) 10.221 2.408 ( -9.671 -0.985 0.166) 9.722 2.462 ( -0.457 1.715 -5.936) 6.196 2.543 ( -5.682 -0.857 -2.019) 6.091 2.622 ( -4.171 -0.840 -5.236) 6.747 2.633 ( -3.188 0.732 3.112) 4.515 2.667 ( -1.397 -4.357 -3.908) 6.017 2.698 ( -0.210 -5.351 -5.088) 7.387 2.810 ( 2.291 2.708 12.247) 12.750 2.893 ( 4.948 -7.787 16.477) 18.884 2.976 ( -1.568 6.760 2.806) 7.485 3.070 ( -5.025 3.271 0.348) 6.006 3.206 ( -3.290 -8.424 2.869) 9.488 3.243 ( -10.950 -5.991 3.708) 13.021 3.433 ( 5.403 10.224 5.568) 12.835 3.505 ( -1.111 3.619 -6.648) 7.650 3.509 ( -0.251 2.935 0.063) 2.946 3.616 ( 0.286 3.468 1.898) 3.964 3.634 ( -0.969 -4.516 -5.332) 7.054 3.695 ( 3.026 4.746 2.531) 6.171 3.744 ( 2.846 -5.103 2.075) 6.200 3.826 ( 6.222 -4.524 -0.335) 7.700 3.906 ( -3.738 2.257 -7.788) 8.929 3.954 ( -7.329 -2.310 -9.727) 12.397 4.105 ( 1.571 3.184 -2.033) 4.092 4.152 ( 6.212 3.060 1.855) 7.169 4.170 ( 8.087 -1.626 0.485) 8.263 4.228 ( 5.921 -2.616 1.908) 6.748 4.338 ( 8.608 2.343 -0.437) 8.932 4.390 ( 8.915 -1.007 -2.021) 9.197 4.455 ( 2.726 1.920 -3.124) 4.569 4.526 ( 2.783 -3.592 -2.041) 4.981 4.795 ( 10.094 1.600 13.325) 16.794 4.830 ( 11.791 -1.879 11.733) 16.740 5.024 ( 1.489 6.918 5.541) 8.987 5.160 ( 2.763 -5.845 6.799) 9.382 5.173 ( 0.039 6.157 -1.625) 6.368 5.278 ( 4.139 -3.748 -0.772) 5.637 5.348 ( 6.584 1.392 -10.824) 12.745 5.391 ( 5.482 -2.794 -9.838) 11.604 5.546 ( 7.464 3.253 -6.362) 10.333 5.608 ( 8.933 -2.573 -7.215) 11.768 5.643 ( 3.151 3.900 -7.039) 8.643 5.735 ( 2.138 -4.514 -10.058) 11.230 5.848 ( 4.673 3.306 1.157) 5.840 5.916 ( 1.443 -3.480 3.725) 5.298 6.121 ( 1.938 4.315 -5.312) 7.113 6.201 ( 1.535 -3.411 -5.641) 6.768 6.800 ( -1.386 0.060 5.590) 5.760 6.809 ( -1.539 -1.160 5.561) 5.885 6.949 ( 1.566 3.076 1.770) 3.879 7.007 ( 0.721 -2.995 3.713) 4.824 7.168 ( 0.975 5.559 9.290) 10.870 7.281 ( -0.073 -5.481 10.472) 11.820 7.607 ( -1.061 0.490 -2.454) 2.718 7.633 ( -0.843 -2.084 -5.471) 5.915 7.869 ( 2.182 6.359 4.402) 8.036 7.996 ( 0.982 -5.783 -1.428) 6.037 8.394 ( -1.332 1.129 1.616) 2.379 8.413 ( 0.162 -0.653 0.169) 0.694 8.998 ( 5.247 1.158 2.645) 5.989 9.038 ( 3.892 -2.956 0.671) 4.933 9.290 ( 2.928 9.758 3.608) 10.808 9.438 ( 2.097 -3.627 -3.419) 5.408 9.858 ( -2.201 -4.082 2.578) 5.306 9.894 ( -1.626 -6.286 1.511) 6.666 10.184 ( -3.316 3.827 1.450) 5.267 10.193 ( -3.181 3.007 1.143) 4.524 11.888 ( 0.546 1.946 18.381) 18.492 11.939 ( 1.687 -2.662 12.084) 12.488 12.025 ( 8.317 0.168 28.210) 29.411 12.061 ( 8.070 -2.452 22.070) 23.627 12.495 ( 6.782 12.985 17.763) 23.025 12.773 ( 8.578 -13.998 21.768) 27.265 13.655 ( -0.365 17.941 -12.276) 21.742 14.038 ( 1.542 -18.893 -8.505) 20.776 14.408 ( 0.612 1.485 -2.877) 3.295 14.453 ( 2.216 -3.893 -7.602) 8.824 14.946 ( 9.443 13.393 -18.009) 24.349 15.148 ( 13.975 -7.371 -21.551) 26.722 15.287 ( 1.263 1.104 -1.051) 1.979 15.303 ( 2.966 -0.308 -2.205) 3.709 15.403 ( 2.829 1.173 -2.776) 4.133 15.426 ( 4.969 -0.994 -4.962) 7.093 17.045 ( -11.542 -0.963 7.928) 14.036 17.054 ( -11.682 -1.631 7.749) 14.113 17.280 ( -4.247 2.075 0.929) 4.817 17.295 ( -5.145 0.646 -0.279) 5.193 ======================= Grid point 92 (38/50) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 4.068 5.232 9.329) 11.444 1.000 ( 4.219 -9.093 5.187) 11.287 1.191 ( 5.533 2.887 5.642) 8.413 1.265 ( 3.539 -3.862 0.992) 5.331 1.348 ( 5.532 0.797 -4.488) 7.168 1.389 ( 1.420 -1.459 -6.885) 7.180 1.473 ( -3.433 2.033 -3.932) 5.602 1.482 ( 1.361 1.322 -5.046) 5.391 1.539 ( 1.475 -0.107 -2.362) 2.787 1.566 ( 2.195 -0.398 -1.470) 2.671 1.739 ( -1.654 1.096 4.282) 4.720 1.759 ( -1.699 0.431 4.500) 4.829 1.851 ( -3.475 -1.598 0.553) 3.865 1.856 ( 0.322 -1.294 -0.747) 1.529 1.982 ( -6.051 3.002 -0.818) 6.804 2.029 ( -4.316 0.602 -4.179) 6.038 2.046 ( -7.456 -0.150 0.960) 7.519 2.070 ( -6.008 -0.354 -4.643) 7.601 2.131 ( -4.926 2.027 0.329) 5.337 2.166 ( -5.929 -0.718 -2.247) 6.381 2.219 ( -0.535 2.927 -5.597) 6.339 2.236 ( -1.062 0.853 -6.610) 6.749 2.392 ( -7.381 -0.490 0.774) 7.437 2.404 ( -7.842 -0.449 -2.154) 8.145 2.506 ( -3.540 4.549 -4.692) 7.432 2.577 ( -3.160 -1.014 -5.972) 6.833 2.634 ( -0.697 -4.001 -4.557) 6.104 2.712 ( -1.129 -8.632 -6.180) 10.676 2.846 ( -6.297 1.233 7.206) 9.649 2.877 ( -9.025 -0.121 6.441) 11.088 2.908 ( -5.961 5.213 1.899) 8.144 2.966 ( 1.380 6.477 5.169) 8.400 3.056 ( -1.556 -8.369 6.023) 10.428 3.155 ( -0.602 -9.339 3.485) 9.987 3.448 ( -2.842 5.133 -2.979) 6.581 3.478 ( -1.563 1.005 -4.383) 4.760 3.522 ( 1.097 1.840 0.106) 2.145 3.570 ( -5.101 -3.565 -2.224) 6.609 3.615 ( -2.125 2.493 -5.710) 6.583 3.687 ( -5.386 -2.275 -8.488) 10.306 3.795 ( 5.435 6.357 0.606) 8.386 3.863 ( 2.249 2.464 -1.988) 3.884 3.968 ( 6.345 -3.649 2.088) 7.611 3.983 ( 5.589 -3.310 2.654) 7.016 4.160 ( 4.643 4.451 -0.514) 6.452 4.226 ( 4.924 -0.706 -0.775) 5.034 4.313 ( 3.150 1.078 -1.681) 3.730 4.380 ( 7.234 -3.452 -1.009) 8.079 4.507 ( 6.484 2.129 0.729) 6.864 4.557 ( 6.771 -1.951 3.459) 7.850 4.583 ( 7.518 2.049 0.613) 7.817 4.636 ( 6.581 -2.668 2.394) 7.493 4.946 ( 0.373 8.158 5.785) 10.008 5.077 ( 5.822 -1.539 7.064) 9.282 5.115 ( 5.597 4.014 6.965) 9.796 5.180 ( 8.598 3.991 3.210) 10.008 5.225 ( 9.216 -4.552 7.879) 12.952 5.327 ( 0.091 -8.204 -2.076) 8.463 5.556 ( 10.115 0.990 -5.612) 11.609 5.583 ( 10.042 -1.766 -6.411) 12.044 5.685 ( 6.679 4.201 -0.383) 7.899 5.772 ( 5.639 -3.934 -2.372) 7.273 5.805 ( 10.151 1.812 -6.143) 12.002 5.842 ( 8.162 -1.808 -3.844) 9.202 5.947 ( 4.027 2.286 -1.564) 4.888 5.975 ( 4.890 -0.850 -6.429) 8.122 6.168 ( 2.878 3.775 -7.822) 9.150 6.239 ( 2.375 -2.951 -8.559) 9.360 6.739 ( -4.269 -0.154 9.574) 10.484 6.742 ( -4.607 -0.653 8.439) 9.637 6.992 ( 1.556 0.684 -1.660) 2.376 7.015 ( -0.797 -1.953 -2.756) 3.471 7.210 ( 3.458 4.057 9.517) 10.908 7.287 ( 0.942 -3.541 9.755) 10.421 7.570 ( -2.628 1.326 -3.753) 4.770 7.596 ( -2.715 -1.100 -4.496) 5.366 7.948 ( 5.386 3.626 6.326) 9.065 8.034 ( 2.861 -4.423 1.608) 5.508 8.347 ( -2.999 2.189 4.652) 5.952 8.390 ( -2.542 -1.841 1.825) 3.630 9.153 ( 8.912 -0.264 0.441) 8.927 9.172 ( 9.080 -1.861 -0.037) 9.268 9.383 ( 6.022 9.203 2.880) 11.369 9.505 ( 4.457 -0.540 -2.873) 5.330 9.791 ( -4.222 -4.373 2.753) 6.673 9.841 ( -3.373 -6.885 0.601) 7.691 10.088 ( -5.647 3.688 1.611) 6.934 10.105 ( -5.338 1.972 0.927) 5.766 11.880 ( -0.321 3.797 4.091) 5.591 11.938 ( -0.418 -0.713 -0.495) 0.964 12.129 ( 0.911 -2.491 7.889) 8.323 12.184 ( 0.751 -7.659 7.041) 10.431 12.795 ( 21.393 19.482 30.595) 42.110 13.165 ( 27.441 -16.658 36.203) 48.386 13.641 ( -1.089 19.111 -8.574) 20.974 14.069 ( 1.061 -21.831 -4.836) 22.385 14.462 ( 5.305 5.266 5.162) 9.084 14.570 ( 10.389 -6.041 9.064) 15.053 15.104 ( 4.135 13.226 -7.242) 15.635 15.285 ( 1.454 -4.839 -1.025) 5.155 15.319 ( 1.999 1.593 0.432) 2.593 15.367 ( 1.597 -2.718 -0.040) 3.152 15.676 ( 19.445 0.425 -22.757) 29.936 15.685 ( 22.361 -0.355 -27.278) 35.274 16.697 ( -21.254 0.496 15.326) 26.208 16.720 ( -20.486 -1.623 14.657) 25.242 17.151 ( -8.598 0.675 -5.246) 10.094 17.152 ( -8.676 0.597 -5.234) 10.150 ======================= Grid point 93 (39/50) ======================= q-point: ( 0.38 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 4.279 4.107 5.316) 7.965 1.040 ( 0.461 -5.817 3.070) 6.593 1.199 ( -5.642 2.454 -3.260) 6.963 1.251 ( -6.558 -2.523 -4.593) 8.394 1.421 ( 2.790 1.442 2.832) 4.229 1.444 ( 2.861 -0.349 2.873) 4.070 1.477 ( 4.330 -0.060 0.494) 4.358 1.504 ( 3.188 -2.586 -0.394) 4.124 1.656 ( 5.481 0.941 1.721) 5.821 1.662 ( 7.415 0.693 -0.324) 7.455 1.738 ( -0.079 2.852 2.160) 3.579 1.756 ( 5.153 1.708 2.589) 6.014 1.842 ( 0.380 -0.825 -2.384) 2.551 1.855 ( -3.898 -2.195 1.141) 4.617 1.907 ( -0.941 2.147 -0.634) 2.428 1.931 ( 0.226 -1.242 0.634) 1.413 1.957 ( -3.151 0.529 -0.577) 3.247 1.982 ( -1.926 0.703 -5.822) 6.173 2.038 ( -5.353 -2.140 -3.298) 6.641 2.064 ( -0.021 -3.687 -0.896) 3.794 2.182 ( -5.086 0.527 -3.279) 6.074 2.194 ( -3.827 -0.340 -7.061) 8.039 2.229 ( -5.555 2.319 -4.553) 7.547 2.281 ( -3.678 -1.407 -8.729) 9.576 2.449 ( -3.924 9.686 -2.250) 10.690 2.480 ( -6.521 3.627 -1.852) 7.688 2.573 ( -7.848 -4.368 0.711) 9.010 2.616 ( -8.013 -5.602 -2.689) 10.140 2.691 ( -3.351 0.332 -4.444) 5.576 2.708 ( -0.665 -0.473 -4.163) 4.243 2.834 ( -2.507 1.805 -7.624) 8.226 2.937 ( -6.111 -6.294 -9.726) 13.098 3.096 ( 7.908 6.223 8.549) 13.204 3.249 ( 5.753 -8.353 6.808) 12.216 3.400 ( -2.650 2.276 0.896) 3.606 3.423 ( -6.933 0.916 -0.343) 7.001 3.456 ( -0.512 0.859 -4.827) 4.930 3.523 ( -0.771 -3.011 -3.315) 4.544 3.573 ( -1.600 -1.713 -5.024) 5.544 3.596 ( -3.425 -3.769 -6.594) 8.331 3.904 ( 4.318 7.900 2.714) 9.403 3.933 ( 2.820 6.897 1.783) 7.662 4.052 ( 2.280 -3.567 3.340) 5.392 4.063 ( 2.149 -3.395 3.151) 5.105 4.289 ( 6.639 4.347 0.070) 7.936 4.345 ( 4.747 4.146 -1.627) 6.509 4.391 ( 5.106 -3.708 0.206) 6.313 4.477 ( 2.713 -6.303 -2.912) 7.455 4.612 ( 3.472 3.269 4.368) 6.466 4.670 ( 2.800 1.022 3.334) 4.472 4.678 ( 2.598 -0.704 4.532) 5.271 4.728 ( 1.985 -2.530 3.367) 4.656 4.938 ( 0.263 10.482 1.658) 10.616 5.042 ( -3.806 10.061 -2.918) 11.145 5.151 ( 1.450 -9.012 2.877) 9.571 5.268 ( -3.376 -10.543 -2.186) 11.284 5.518 ( 16.464 1.720 11.792) 20.324 5.556 ( 16.249 -1.964 10.901) 19.665 5.711 ( 5.077 1.305 0.409) 5.258 5.743 ( 5.650 -2.180 0.500) 6.077 5.809 ( 4.479 2.859 3.374) 6.294 5.859 ( 2.756 -1.735 4.896) 5.880 5.959 ( 1.811 1.608 -2.838) 3.731 5.982 ( 3.700 -0.607 -4.392) 5.774 6.008 ( 4.196 3.139 -4.618) 6.985 6.060 ( 3.298 -2.135 -8.019) 8.930 6.234 ( 0.684 2.849 -10.734) 11.127 6.283 ( -0.671 -1.725 -11.398) 11.547 6.677 ( 1.014 -0.055 5.717) 5.807 6.685 ( 1.611 -0.478 7.066) 7.263 6.948 ( -5.667 -0.062 -4.428) 7.192 6.967 ( -4.496 -1.539 -3.247) 5.755 7.309 ( 5.635 1.341 6.293) 8.553 7.334 ( 3.582 -0.995 6.538) 7.521 7.499 ( -4.065 1.761 -2.326) 5.004 7.527 ( -4.006 -0.859 -1.048) 4.229 8.076 ( 6.579 1.123 6.194) 9.105 8.111 ( 4.309 -2.156 4.214) 6.401 8.279 ( -3.561 1.607 5.873) 7.054 8.314 ( -4.560 -1.753 3.703) 6.130 9.340 ( 8.908 0.922 0.826) 8.994 9.373 ( 9.155 -2.541 -0.657) 9.524 9.517 ( 5.639 7.646 2.156) 9.742 9.611 ( 3.670 7.191 -2.519) 8.458 9.699 ( -2.427 -8.656 3.068) 9.499 9.772 ( -2.234 -7.447 -0.663) 7.803 9.958 ( -6.846 2.811 1.254) 7.507 9.976 ( -7.172 1.059 0.594) 7.275 11.890 ( 1.278 5.503 0.520) 5.674 11.933 ( -0.114 3.023 -1.904) 3.575 12.111 ( -1.667 -6.545 1.231) 6.866 12.143 ( -3.100 -8.912 -0.277) 9.440 13.221 ( 17.146 23.078 15.852) 32.831 13.579 ( -1.497 19.192 -3.568) 19.578 13.731 ( 19.187 -24.143 18.839) 36.137 14.068 ( -1.453 -25.021 -2.160) 25.156 14.672 ( 15.817 15.501 15.349) 26.946 14.906 ( 20.538 -7.561 18.963) 28.958 15.134 ( -0.324 10.475 0.945) 10.522 15.300 ( 0.017 -5.542 0.576) 5.572 15.374 ( 4.246 2.330 4.264) 6.452 15.419 ( 4.914 -1.903 5.343) 7.505 16.091 ( 6.499 2.884 -14.877) 16.489 16.151 ( 12.842 -2.560 -21.405) 25.093 16.238 ( -11.818 -0.162 12.369) 17.108 16.241 ( -15.267 -0.424 14.915) 21.348 16.920 ( -13.670 0.815 -12.280) 18.394 16.931 ( -13.219 -0.183 -11.930) 17.808 ======================= Grid point 94 (40/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -6.631 1.860 -0.312) 6.894 1.049 ( 6.631 1.860 -0.312) 6.894 1.097 ( -5.452 -2.593 0.091) 6.037 1.097 ( 5.452 -2.593 0.091) 6.037 1.489 ( -1.576 1.435 4.318) 4.815 1.489 ( 1.576 1.435 4.318) 4.815 1.523 ( -2.133 -1.822 2.223) 3.579 1.523 ( 2.133 -1.822 2.223) 3.579 1.753 ( -3.281 3.079 2.168) 4.995 1.753 ( 3.281 3.079 2.168) 4.995 1.791 ( -4.762 1.875 -0.359) 5.131 1.791 ( 4.762 1.875 -0.359) 5.131 1.815 ( -2.988 1.097 -2.819) 4.252 1.815 ( 2.988 1.097 -2.819) 4.252 1.889 ( -4.816 -5.501 0.231) 7.315 1.889 ( 4.816 -5.501 0.231) 7.315 1.979 ( -3.340 0.606 -0.450) 3.425 1.979 ( 3.340 0.606 -0.450) 3.425 2.026 ( -4.633 -2.706 0.743) 5.417 2.026 ( 4.633 -2.706 0.743) 5.417 2.139 ( -2.698 3.757 -7.977) 9.221 2.139 ( 2.698 3.757 -7.978) 9.221 2.208 ( -3.294 -3.235 -8.836) 9.969 2.208 ( 3.294 -3.235 -8.836) 9.969 2.383 ( -0.632 5.590 -0.869) 5.692 2.383 ( 0.632 5.590 -0.869) 5.692 2.475 ( -1.693 -3.512 -0.991) 4.023 2.475 ( 1.693 -3.512 -0.991) 4.023 2.704 ( -1.943 5.619 -8.992) 10.779 2.704 ( 1.943 5.619 -8.992) 10.779 2.840 ( -3.320 -7.616 -10.663) 13.517 2.840 ( 3.320 -7.616 -10.663) 13.517 3.260 ( -7.790 4.447 5.202) 10.369 3.260 ( 7.790 4.447 5.202) 10.369 3.344 ( -3.317 -3.663 2.673) 5.618 3.344 ( 3.317 -3.663 2.673) 5.618 3.487 ( -2.607 1.247 -6.049) 6.704 3.487 ( 2.607 1.247 -6.049) 6.704 3.556 ( -0.394 -5.625 -2.436) 6.142 3.556 ( 0.394 -5.625 -2.436) 6.142 3.956 ( -0.678 8.214 2.260) 8.546 3.956 ( 0.678 8.214 2.260) 8.546 4.079 ( -0.395 -3.694 3.180) 4.890 4.079 ( 0.395 -3.694 3.180) 4.890 4.382 ( -1.491 4.351 -0.834) 4.674 4.382 ( 1.491 4.351 -0.834) 4.674 4.483 ( -2.463 -5.255 -0.747) 5.851 4.483 ( 2.463 -5.255 -0.747) 5.851 4.661 ( -1.818 3.481 4.715) 6.136 4.661 ( 1.818 3.481 4.715) 6.136 4.728 ( -1.523 -2.950 4.756) 5.800 4.728 ( 1.523 -2.950 4.756) 5.800 4.971 ( -2.793 10.702 -1.173) 11.123 4.971 ( 2.793 10.702 -1.173) 11.123 5.197 ( -3.032 -10.585 -0.044) 11.011 5.197 ( 3.032 -10.585 -0.044) 11.011 5.742 ( -3.643 2.119 4.418) 6.106 5.742 ( 3.643 2.118 4.418) 6.106 5.785 ( -3.644 -2.173 3.914) 5.772 5.785 ( 3.644 -2.173 3.914) 5.772 5.900 ( -4.938 1.982 5.887) 7.936 5.900 ( 4.938 1.982 5.887) 7.936 5.935 ( -5.938 -1.424 6.268) 8.751 5.935 ( 5.938 -1.424 6.268) 8.751 6.138 ( -6.633 2.517 -7.386) 10.241 6.138 ( 6.633 2.517 -7.386) 10.241 6.179 ( -6.468 -1.213 -9.862) 11.856 6.179 ( 6.468 -1.213 -9.862) 11.856 6.797 ( -8.213 0.514 -2.710) 8.664 6.797 ( 8.213 0.514 -2.710) 8.664 6.820 ( -8.779 -1.388 -2.244) 9.166 6.820 ( 8.779 -1.388 -2.244) 9.166 7.410 ( -3.794 1.222 2.723) 4.827 7.410 ( 3.794 1.222 2.723) 4.827 7.432 ( -4.668 -0.716 1.865) 5.078 7.432 ( 4.668 -0.716 1.865) 5.078 8.199 ( -4.112 0.100 5.645) 6.984 8.199 ( 4.112 0.100 5.645) 6.984 8.207 ( -5.428 -0.718 5.111) 7.490 8.207 ( 5.428 -0.718 5.111) 7.490 9.494 ( -2.464 3.256 0.445) 4.107 9.494 ( 2.464 3.256 0.445) 4.107 9.548 ( -1.210 -1.760 1.039) 2.375 9.548 ( 1.210 -1.760 1.039) 2.375 9.811 ( -6.490 -0.209 0.285) 6.500 9.811 ( 6.490 -0.209 0.285) 6.500 9.818 ( -5.257 -0.821 -0.044) 5.321 9.818 ( 5.257 -0.821 -0.044) 5.321 11.921 ( -1.303 6.728 -1.334) 6.981 11.921 ( 1.303 6.728 -1.334) 6.981 12.096 ( -0.842 -10.095 -0.657) 10.151 12.096 ( 0.842 -10.095 -0.657) 10.151 13.475 ( -8.095 23.065 2.217) 24.545 13.475 ( 8.095 23.065 2.217) 24.545 13.992 ( -6.719 -27.742 3.268) 28.730 13.992 ( 6.719 -27.742 3.268) 28.730 14.997 ( -10.727 17.018 7.961) 21.635 14.997 ( 10.727 17.018 7.961) 21.635 15.263 ( -5.325 -9.967 4.834) 12.290 15.263 ( 5.325 -9.967 4.834) 12.290 15.649 ( -25.233 1.111 22.304) 33.696 15.649 ( 25.233 1.111 22.304) 33.696 15.665 ( -20.407 -0.484 18.708) 27.689 15.665 ( 20.407 -0.484 18.708) 27.689 16.584 ( -18.754 1.029 -19.082) 26.775 16.584 ( 18.754 1.029 -19.082) 26.775 16.603 ( -18.479 -0.709 -19.233) 26.681 16.603 ( 18.479 -0.709 -19.233) 26.681 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.989 ( 0.000 0.000 -3.421) 3.421 0.989 ( 0.000 0.000 3.421) 3.421 1.023 ( 0.000 0.000 -18.559) 18.559 1.023 ( 0.000 0.000 18.559) 18.559 1.215 ( 0.000 0.000 -5.785) 5.785 1.215 ( 0.000 0.000 5.785) 5.785 1.435 ( 0.000 0.000 -9.543) 9.543 1.435 ( 0.000 0.000 9.543) 9.543 1.601 ( 0.000 0.000 -7.085) 7.085 1.601 ( 0.000 0.000 7.085) 7.085 1.850 ( 0.000 0.000 -1.318) 1.318 1.850 ( 0.000 0.000 1.318) 1.318 1.872 ( 0.000 0.000 -11.565) 11.565 1.872 ( 0.000 0.000 11.565) 11.565 2.041 ( 0.000 0.000 -4.330) 4.330 2.041 ( 0.000 0.000 4.330) 4.330 2.066 ( 0.000 0.000 -1.289) 1.289 2.066 ( 0.000 0.000 1.289) 1.289 2.403 ( 0.000 0.000 -1.317) 1.317 2.403 ( 0.000 0.000 1.317) 1.317 2.446 ( 0.000 0.000 -5.716) 5.716 2.446 ( 0.000 0.000 5.716) 5.716 2.567 ( 0.000 0.000 -6.664) 6.664 2.567 ( 0.000 0.000 6.664) 6.664 2.612 ( 0.000 0.000 -4.811) 4.811 2.612 ( 0.000 0.000 4.811) 4.811 2.706 ( 0.000 0.000 -2.961) 2.961 2.706 ( 0.000 0.000 2.961) 2.961 2.958 ( 0.000 0.000 -4.249) 4.249 2.958 ( 0.000 0.000 4.249) 4.249 3.168 ( 0.000 0.000 -3.182) 3.182 3.168 ( 0.000 0.000 3.182) 3.182 3.358 ( 0.000 0.000 -7.485) 7.485 3.358 ( 0.000 0.000 7.485) 7.485 3.372 ( 0.000 0.000 -11.361) 11.361 3.372 ( 0.000 0.000 11.361) 11.361 3.442 ( 0.000 0.000 -2.730) 2.730 3.442 ( 0.000 0.000 2.730) 2.730 3.725 ( 0.000 0.000 -5.182) 5.182 3.725 ( 0.000 0.000 5.182) 5.182 3.860 ( 0.000 0.000 -4.585) 4.585 3.860 ( 0.000 0.000 4.585) 4.585 3.912 ( 0.000 0.000 -10.282) 10.282 3.912 ( 0.000 0.000 10.282) 10.282 3.976 ( 0.000 0.000 -0.262) 0.262 3.976 ( 0.000 0.000 0.262) 0.262 4.104 ( 0.000 0.000 -1.417) 1.417 4.104 ( 0.000 0.000 1.417) 1.417 4.232 ( 0.000 0.000 -0.178) 0.178 4.232 ( 0.000 0.000 0.178) 0.178 4.427 ( 0.000 0.000 -2.875) 2.875 4.427 ( 0.000 0.000 2.875) 2.875 4.900 ( 0.000 0.000 -6.711) 6.711 4.900 ( 0.000 0.000 6.711) 6.711 4.991 ( 0.000 0.000 -14.064) 14.064 4.991 ( 0.000 0.000 14.064) 14.064 5.151 ( 0.000 0.000 -4.711) 4.711 5.151 ( 0.000 0.000 4.711) 4.711 5.379 ( 0.000 0.000 -6.749) 6.749 5.379 ( 0.000 0.000 6.749) 6.749 5.382 ( 0.000 0.000 -3.507) 3.507 5.382 ( 0.000 0.000 3.507) 3.507 5.479 ( 0.000 0.000 -9.869) 9.869 5.479 ( 0.000 0.000 9.869) 9.869 5.890 ( 0.000 0.000 -7.959) 7.959 5.890 ( 0.000 0.000 7.959) 7.959 6.113 ( 0.000 0.000 -6.251) 6.251 6.113 ( 0.000 0.000 6.251) 6.251 6.856 ( 0.000 0.000 -1.552) 1.552 6.856 ( 0.000 0.000 1.552) 1.552 6.988 ( 0.000 0.000 -5.948) 5.948 6.988 ( 0.000 0.000 5.948) 5.948 7.403 ( 0.000 0.000 -14.613) 14.613 7.403 ( 0.000 0.000 14.613) 14.613 7.546 ( 0.000 0.000 -5.522) 5.522 7.546 ( 0.000 0.000 5.522) 5.522 7.921 ( 0.000 0.000 -7.482) 7.482 7.921 ( 0.000 0.000 7.482) 7.482 8.400 ( 0.000 0.000 -0.103) 0.103 8.400 ( 0.000 0.000 0.103) 0.103 9.045 ( 0.000 0.000 -4.675) 4.675 9.045 ( 0.000 0.000 4.675) 4.675 9.253 ( 0.000 0.000 -9.551) 9.551 9.253 ( 0.000 0.000 9.551) 9.551 10.075 ( 0.000 0.000 -3.533) 3.533 10.075 ( 0.000 0.000 3.533) 3.533 10.120 ( 0.000 0.000 -3.038) 3.038 10.120 ( 0.000 0.000 3.038) 3.038 11.974 ( 0.000 0.000 -0.071) 0.071 11.974 ( 0.000 0.000 0.071) 0.071 12.391 ( 0.000 0.000 -2.060) 2.060 12.391 ( 0.000 0.000 2.060) 2.060 12.921 ( 0.000 0.000 -41.960) 41.960 12.921 ( 0.000 0.000 41.960) 41.960 13.527 ( 0.000 0.000 -49.049) 49.049 13.527 ( 0.000 0.000 49.049) 49.049 14.280 ( 0.000 0.000 -4.826) 4.826 14.280 ( 0.000 0.000 4.826) 4.826 14.710 ( 0.000 0.000 -4.686) 4.686 14.710 ( 0.000 0.000 4.686) 4.686 15.271 ( 0.000 0.000 -1.161) 1.161 15.271 ( 0.000 0.000 1.161) 1.161 15.389 ( 0.000 0.000 -0.029) 0.029 15.389 ( 0.000 0.000 0.029) 0.029 17.286 ( 0.000 0.000 -1.420) 1.420 17.286 ( 0.000 0.000 1.420) 1.420 17.293 ( 0.000 0.000 -3.100) 3.100 17.293 ( 0.000 0.000 3.100) 3.100 ======================= Grid point 110 (42/50) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.040 ( 1.576 0.000 -16.994) 17.067 1.040 ( 1.576 0.000 16.994) 17.067 1.045 ( 4.972 0.000 -3.355) 5.998 1.045 ( 4.972 0.000 3.355) 5.998 1.236 ( 2.540 0.000 -5.849) 6.377 1.236 ( 2.540 0.000 5.849) 6.377 1.474 ( 3.510 0.000 -8.213) 8.932 1.474 ( 3.510 0.000 8.213) 8.932 1.573 ( -4.022 0.000 -2.434) 4.701 1.573 ( -4.022 0.000 2.434) 4.701 1.821 ( -0.486 0.000 -4.937) 4.961 1.821 ( -0.486 0.000 4.937) 4.961 1.825 ( -3.284 0.000 -9.132) 9.704 1.825 ( -3.284 0.000 9.132) 9.704 2.031 ( -3.546 0.000 -1.045) 3.697 2.031 ( -3.546 0.000 1.045) 3.697 2.058 ( 1.137 0.000 -2.868) 3.085 2.058 ( 1.137 0.000 2.868) 3.085 2.292 ( -8.752 0.000 -0.869) 8.795 2.292 ( -8.752 0.000 0.869) 8.795 2.332 ( -10.404 0.000 -4.392) 11.294 2.332 ( -10.404 0.000 4.392) 11.294 2.538 ( -3.799 0.000 -4.699) 6.043 2.538 ( -3.799 0.000 4.699) 6.043 2.605 ( -1.840 0.000 -2.741) 3.301 2.605 ( -1.840 0.000 2.741) 3.301 2.684 ( -0.096 0.000 -3.049) 3.051 2.684 ( -0.096 0.000 3.049) 3.051 2.892 ( -4.540 0.000 -2.079) 4.993 2.892 ( -4.540 0.000 2.079) 4.993 3.201 ( -0.184 0.000 -14.640) 14.641 3.201 ( -0.184 0.000 14.640) 14.641 3.339 ( 1.005 0.000 -2.147) 2.371 3.339 ( 1.005 0.000 2.147) 2.371 3.409 ( -1.329 0.000 -4.116) 4.326 3.409 ( -1.329 0.000 4.116) 4.326 3.528 ( 6.339 0.000 -3.730) 7.355 3.528 ( 6.339 0.000 3.730) 7.355 3.545 ( -10.783 0.000 -14.026) 17.692 3.545 ( -10.783 0.000 14.026) 17.692 3.805 ( -8.312 0.000 -8.118) 11.618 3.805 ( -8.312 0.000 8.118) 11.618 3.881 ( 7.286 0.000 -2.048) 7.568 3.881 ( 7.286 0.000 2.048) 7.568 4.087 ( 2.279 0.000 -2.895) 3.684 4.087 ( 2.279 0.000 2.895) 3.684 4.241 ( 12.449 0.000 -5.985) 13.813 4.241 ( 12.449 0.000 5.985) 13.813 4.306 ( 5.103 0.000 -2.918) 5.878 4.306 ( 5.103 0.000 2.918) 5.878 4.503 ( 7.061 0.000 -4.098) 8.164 4.503 ( 7.061 0.000 4.098) 8.164 5.000 ( 4.134 0.000 -3.572) 5.464 5.000 ( 4.134 0.000 3.572) 5.464 5.114 ( 2.867 0.000 -9.148) 9.587 5.114 ( 2.867 0.000 9.148) 9.587 5.117 ( 11.339 0.000 -13.829) 17.884 5.117 ( 11.339 0.000 13.829) 17.884 5.374 ( -0.268 0.000 -6.097) 6.103 5.374 ( -0.268 0.000 6.097) 6.103 5.474 ( 7.551 0.000 -2.967) 8.113 5.474 ( 7.551 0.000 2.967) 8.113 5.572 ( 8.266 0.000 -5.375) 9.860 5.572 ( 8.266 0.000 5.375) 9.860 5.928 ( 2.928 0.000 -7.651) 8.192 5.928 ( 2.928 0.000 7.651) 8.192 6.106 ( -0.728 0.000 -7.398) 7.434 6.106 ( -0.728 0.000 7.398) 7.434 6.878 ( 1.939 0.000 -2.537) 3.193 6.878 ( 1.939 0.000 2.537) 3.193 6.975 ( -1.410 0.000 -6.634) 6.783 6.975 ( -1.410 0.000 6.634) 6.783 7.382 ( -1.835 0.000 -13.057) 13.185 7.382 ( -1.835 0.000 13.057) 13.185 7.540 ( -0.493 0.000 -5.239) 5.262 7.540 ( -0.493 0.000 5.239) 5.262 7.954 ( 3.099 0.000 -6.535) 7.232 7.954 ( 3.099 0.000 6.535) 7.232 8.407 ( 0.305 0.000 -0.709) 0.771 8.407 ( 0.305 0.000 0.709) 0.771 9.083 ( 4.014 0.000 -3.967) 5.644 9.083 ( 4.014 0.000 3.967) 5.644 9.273 ( 1.938 0.000 -8.950) 9.157 9.273 ( 1.938 0.000 8.950) 9.157 10.060 ( -1.570 0.000 -3.518) 3.852 10.060 ( -1.570 0.000 3.518) 3.852 10.083 ( -3.420 0.000 -2.704) 4.359 10.083 ( -3.420 0.000 2.704) 4.359 11.950 ( -2.129 0.000 -0.984) 2.346 11.950 ( -2.129 0.000 0.984) 2.346 12.359 ( -2.674 0.000 -5.688) 6.285 12.359 ( -2.674 0.000 5.688) 6.285 12.979 ( 5.136 0.000 -35.642) 36.010 12.979 ( 5.136 0.000 35.642) 36.010 13.744 ( 19.581 0.000 -48.946) 52.717 13.744 ( 19.581 0.000 48.946) 52.717 14.326 ( 3.582 0.000 -4.841) 6.022 14.326 ( 3.582 0.000 4.841) 6.022 14.791 ( 8.748 0.000 -13.817) 16.353 14.791 ( 8.748 0.000 13.817) 16.353 15.283 ( 1.288 0.000 -1.278) 1.815 15.283 ( 1.288 0.000 1.278) 1.815 15.398 ( 0.963 0.000 -0.583) 1.126 15.398 ( 0.963 0.000 0.583) 1.126 17.207 ( -8.202 0.000 -5.278) 9.753 17.207 ( -8.202 0.000 5.278) 9.753 17.210 ( -7.236 0.000 -4.380) 8.458 17.210 ( -7.236 0.000 4.380) 8.458 ======================= Grid point 112 (43/50) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.067 ( 0.180 0.000 -13.734) 13.735 1.067 ( 0.180 0.000 13.734) 13.735 1.157 ( 4.556 0.000 -3.963) 6.038 1.157 ( 4.556 0.000 3.963) 6.038 1.324 ( 5.594 0.000 -4.899) 7.436 1.324 ( 5.594 0.000 4.899) 7.436 1.484 ( -1.905 0.000 -3.598) 4.071 1.484 ( -1.905 0.000 3.598) 4.071 1.563 ( 4.688 0.000 -2.853) 5.488 1.563 ( 4.688 0.000 2.853) 5.488 1.781 ( -1.157 0.000 -1.406) 1.820 1.781 ( -1.157 0.000 1.406) 1.820 1.838 ( 0.669 0.000 -7.670) 7.699 1.838 ( 0.669 0.000 7.670) 7.699 1.931 ( -4.247 0.000 -5.558) 6.995 1.931 ( -4.247 0.000 5.558) 6.995 2.078 ( -0.910 0.000 -2.009) 2.206 2.078 ( -0.910 0.000 2.009) 2.206 2.106 ( -6.453 0.000 -0.754) 6.496 2.106 ( -6.453 0.000 0.754) 6.496 2.117 ( -8.365 0.000 -3.387) 9.024 2.117 ( -8.365 0.000 3.387) 9.024 2.408 ( -8.309 0.000 -2.437) 8.659 2.408 ( -8.309 0.000 2.437) 8.659 2.512 ( -6.410 0.000 -5.290) 8.311 2.512 ( -6.410 0.000 5.290) 8.311 2.709 ( 0.859 0.000 -4.514) 4.595 2.709 ( 0.859 0.000 4.514) 4.595 2.778 ( -6.632 0.000 -1.825) 6.879 2.778 ( -6.632 0.000 1.825) 6.879 3.101 ( -18.229 0.000 -7.890) 19.863 3.101 ( -18.229 0.000 7.890) 19.863 3.187 ( 0.381 0.000 -16.017) 16.021 3.187 ( 0.381 0.000 16.017) 16.021 3.374 ( 1.182 0.000 -3.125) 3.341 3.374 ( 1.182 0.000 3.125) 3.341 3.585 ( -5.244 0.000 -1.646) 5.496 3.585 ( -5.244 0.000 1.646) 5.496 3.591 ( 5.433 0.000 -6.968) 8.836 3.591 ( 5.433 0.000 6.968) 8.836 3.710 ( 3.575 0.000 -2.558) 4.396 3.710 ( 3.575 0.000 2.558) 4.396 4.042 ( 6.785 0.000 -1.208) 6.892 4.042 ( 6.785 0.000 1.208) 6.892 4.137 ( 3.660 0.000 -3.610) 5.140 4.137 ( 3.660 0.000 3.610) 5.140 4.404 ( 4.689 0.000 -4.671) 6.619 4.404 ( 4.689 0.000 4.671) 6.619 4.479 ( 9.639 0.000 -3.784) 10.355 4.479 ( 9.639 0.000 3.784) 10.355 4.669 ( 7.506 0.000 -2.497) 7.910 4.669 ( 7.506 0.000 2.497) 7.910 4.941 ( -4.547 0.000 -4.573) 6.449 4.941 ( -4.547 0.000 4.573) 6.449 5.331 ( 1.896 0.000 -7.742) 7.970 5.331 ( 1.896 0.000 7.742) 7.970 5.383 ( 16.550 0.000 -11.256) 20.015 5.383 ( 16.550 0.000 11.256) 20.015 5.446 ( 13.503 0.000 -8.233) 15.815 5.446 ( 13.503 0.000 8.233) 15.815 5.659 ( 9.802 0.000 -3.840) 10.527 5.659 ( 9.802 0.000 3.840) 10.527 5.773 ( 9.897 0.000 -4.538) 10.887 5.773 ( 9.897 0.000 4.538) 10.887 5.977 ( 1.404 0.000 -7.090) 7.228 5.977 ( 1.404 0.000 7.090) 7.228 6.085 ( -1.085 0.000 -9.433) 9.495 6.085 ( -1.085 0.000 9.433) 9.495 6.912 ( 0.302 0.000 -6.157) 6.165 6.912 ( 0.302 0.000 6.157) 6.165 6.922 ( -3.834 0.000 -8.065) 8.930 6.922 ( -3.834 0.000 8.065) 8.930 7.348 ( -0.659 0.000 -8.501) 8.526 7.348 ( -0.659 0.000 8.501) 8.526 7.526 ( -0.937 0.000 -4.621) 4.715 7.526 ( -0.937 0.000 4.621) 4.715 8.041 ( 5.155 0.000 -4.189) 6.643 8.041 ( 5.155 0.000 4.189) 6.643 8.396 ( -1.589 0.000 -1.834) 2.427 8.396 ( -1.589 0.000 1.834) 2.427 9.221 ( 9.237 0.000 -2.399) 9.544 9.221 ( 9.237 0.000 2.399) 9.544 9.331 ( 3.600 0.000 -7.206) 8.055 9.331 ( 3.600 0.000 7.206) 8.055 9.990 ( -5.318 0.000 -2.107) 5.721 9.990 ( -5.318 0.000 2.107) 5.721 10.007 ( -3.633 0.000 -3.171) 4.822 10.007 ( -3.633 0.000 3.171) 4.822 11.898 ( -2.602 0.000 -2.025) 3.297 11.898 ( -2.602 0.000 2.025) 3.297 12.298 ( -2.939 0.000 -4.506) 5.379 12.298 ( -2.939 0.000 4.506) 5.379 13.099 ( 5.753 0.000 -22.047) 22.785 13.099 ( 5.753 0.000 22.047) 22.785 14.239 ( 25.604 0.000 -41.359) 48.643 14.239 ( 25.604 0.000 41.359) 48.643 14.385 ( 1.781 0.000 -1.497) 2.326 14.385 ( 1.781 0.000 1.497) 2.326 15.099 ( 20.875 0.000 -27.063) 34.178 15.099 ( 20.875 0.000 27.063) 34.178 15.325 ( 2.614 0.000 -1.841) 3.197 15.325 ( 2.614 0.000 1.841) 3.197 15.443 ( 4.459 0.000 -4.543) 6.366 15.443 ( 4.459 0.000 4.543) 6.366 16.967 ( -14.858 0.000 -11.242) 18.632 16.967 ( -14.858 0.000 11.242) 18.632 16.991 ( -13.940 0.000 -10.162) 17.250 16.991 ( -13.940 0.000 10.162) 17.250 ======================= Grid point 114 (44/50) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.046 ( -1.380 0.000 -7.647) 7.770 1.046 ( -1.380 0.000 7.647) 7.770 1.174 ( -2.878 0.000 -3.997) 4.926 1.174 ( -2.878 0.000 3.997) 4.926 1.450 ( 6.375 0.000 -1.671) 6.591 1.450 ( 6.375 0.000 1.671) 6.591 1.513 ( 2.923 0.000 -1.664) 3.364 1.513 ( 2.923 0.000 1.664) 3.364 1.654 ( 4.371 0.000 -1.664) 4.677 1.654 ( 4.371 0.000 1.664) 4.677 1.785 ( 2.774 0.000 -2.785) 3.931 1.785 ( 2.774 0.000 2.785) 3.931 1.809 ( -3.813 0.000 -6.412) 7.460 1.809 ( -3.813 0.000 6.412) 7.460 1.917 ( -0.617 0.000 -4.310) 4.354 1.917 ( -0.617 0.000 4.310) 4.354 1.971 ( -2.561 0.000 -0.566) 2.623 1.971 ( -2.561 0.000 0.566) 2.623 2.029 ( 1.836 0.000 -3.790) 4.211 2.029 ( 1.836 0.000 3.790) 4.211 2.113 ( 0.536 0.000 -4.984) 5.013 2.113 ( 0.536 0.000 4.984) 5.013 2.233 ( -7.265 0.000 -3.842) 8.218 2.233 ( -7.265 0.000 3.842) 8.218 2.355 ( -8.579 0.000 -5.812) 10.363 2.355 ( -8.579 0.000 5.812) 10.363 2.622 ( -10.811 0.000 -1.926) 10.981 2.622 ( -10.811 0.000 1.926) 10.981 2.643 ( -5.545 0.000 -0.788) 5.601 2.643 ( -5.545 0.000 0.788) 5.601 2.851 ( -3.442 0.000 -4.307) 5.514 2.851 ( -3.442 0.000 4.307) 5.514 3.225 ( 2.817 0.000 -10.774) 11.136 3.225 ( 2.817 0.000 10.774) 11.136 3.380 ( -0.280 0.000 -0.774) 0.823 3.380 ( -0.280 0.000 0.774) 0.823 3.461 ( -5.239 0.000 -2.124) 5.653 3.461 ( -5.239 0.000 2.124) 5.653 3.668 ( 1.947 0.000 -2.450) 3.130 3.668 ( 1.947 0.000 2.450) 3.130 3.799 ( 3.400 0.000 -0.767) 3.486 3.799 ( 3.400 0.000 0.767) 3.486 4.129 ( 2.369 0.000 -1.071) 2.600 4.129 ( 2.369 0.000 1.071) 2.600 4.251 ( 5.964 0.000 -2.051) 6.306 4.251 ( 5.964 0.000 2.051) 6.306 4.500 ( 4.211 0.000 -3.187) 5.281 4.500 ( 4.211 0.000 3.187) 5.281 4.620 ( 3.956 0.000 -2.010) 4.438 4.620 ( 3.956 0.000 2.010) 4.438 4.780 ( 3.102 0.000 -1.577) 3.480 4.780 ( 3.102 0.000 1.577) 3.480 4.863 ( -2.692 0.000 -3.023) 4.048 4.863 ( -2.692 0.000 3.023) 4.048 5.323 ( -0.921 0.000 -3.589) 3.706 5.323 ( -0.921 0.000 3.589) 3.706 5.674 ( 10.065 0.000 -3.973) 10.821 5.674 ( 10.065 0.000 3.973) 10.821 5.751 ( 13.206 0.000 -5.155) 14.177 5.751 ( 13.206 0.000 5.155) 14.177 5.844 ( 6.353 0.000 -5.038) 8.108 5.844 ( 6.353 0.000 5.038) 8.108 5.929 ( 4.315 0.000 -5.433) 6.938 5.929 ( 4.315 0.000 5.433) 6.938 6.009 ( 3.237 0.000 -7.509) 8.176 6.009 ( 3.237 0.000 7.509) 8.176 6.074 ( 0.360 0.000 -10.455) 10.461 6.074 ( 0.360 0.000 10.455) 10.461 6.823 ( -5.158 0.000 -7.724) 9.288 6.823 ( -5.158 0.000 7.724) 9.288 6.866 ( -4.244 0.000 -8.506) 9.506 6.866 ( -4.244 0.000 8.506) 9.506 7.375 ( 3.007 0.000 -2.652) 4.009 7.375 ( 3.007 0.000 2.652) 4.009 7.498 ( -1.924 0.000 -3.359) 3.871 7.498 ( -1.924 0.000 3.359) 3.871 8.155 ( 5.596 0.000 -1.700) 5.848 8.155 ( 5.596 0.000 1.700) 5.848 8.344 ( -3.301 0.000 -1.646) 3.689 8.344 ( -3.301 0.000 1.646) 3.689 9.411 ( 3.682 0.000 -4.310) 5.669 9.411 ( 3.682 0.000 4.310) 5.669 9.434 ( 10.408 0.000 -1.345) 10.494 9.434 ( 10.408 0.000 1.345) 10.494 9.882 ( -4.565 0.000 -1.249) 4.733 9.882 ( -4.565 0.000 1.249) 4.733 9.909 ( -5.658 0.000 -2.281) 6.100 9.909 ( -5.658 0.000 2.281) 6.100 11.854 ( -1.471 0.000 -1.567) 2.150 11.854 ( -1.471 0.000 1.567) 2.150 12.246 ( -1.969 0.000 -2.040) 2.836 12.246 ( -1.969 0.000 2.040) 2.836 13.195 ( 3.262 0.000 -9.645) 10.182 13.195 ( 3.262 0.000 9.645) 10.182 14.405 ( 0.395 0.000 -0.205) 0.445 14.405 ( 0.395 0.000 0.205) 0.445 14.673 ( 14.174 0.000 -20.120) 24.612 14.673 ( 14.174 0.000 20.120) 24.612 15.367 ( 1.159 0.000 -0.595) 1.303 15.367 ( 1.159 0.000 0.595) 1.303 15.603 ( 26.495 0.000 -29.956) 39.992 15.603 ( 26.495 0.000 29.956) 39.992 15.652 ( 16.618 0.000 -17.478) 24.117 15.652 ( 16.618 0.000 17.478) 24.117 16.605 ( -19.890 0.000 -17.944) 26.787 16.605 ( -19.890 0.000 17.944) 26.787 16.640 ( -19.954 0.000 -17.421) 26.489 16.640 ( -19.954 0.000 17.421) 26.489 ======================= Grid point 116 (45/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 -0.000) 0.000 1.543 ( -0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 -0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.738 ( -0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 -0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.777 ( -0.000 0.000 0.000) 0.000 1.777 ( -0.000 0.000 0.000) 0.000 1.936 ( -0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 -0.000) 0.000 1.959 ( 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 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( -0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.219 ( -0.000 0.000 -0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.464 ( -0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 -0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.381 ( -0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.390 ( -0.000 0.000 -0.000) 0.000 3.390 ( -0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( -0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 -0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 -0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.803 ( -0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 7.443 ( -0.000 0.000 -0.000) 0.000 7.443 ( 0.000 0.000 -0.000) 0.000 7.446 ( -0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 8.259 ( 0.000 0.000 0.000) 0.000 8.259 ( 0.000 0.000 0.000) 0.000 8.265 ( -0.000 0.000 0.000) 0.000 8.265 ( -0.000 0.000 0.000) 0.000 9.456 ( 0.000 0.000 0.000) 0.000 9.456 ( 0.000 0.000 0.000) 0.000 9.576 ( 0.000 0.000 0.000) 0.000 9.576 ( 0.000 0.000 0.000) 0.000 9.821 ( -0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 0.000) 0.000 9.829 ( 0.000 0.000 0.000) 0.000 9.829 ( 0.000 0.000 0.000) 0.000 11.839 ( 0.000 0.000 0.000) 0.000 11.839 ( 0.000 0.000 0.000) 0.000 12.224 ( 0.000 0.000 0.000) 0.000 12.224 ( 0.000 0.000 0.000) 0.000 13.229 ( 0.000 0.000 0.000) 0.000 13.229 ( 0.000 0.000 0.000) 0.000 14.408 ( 0.000 0.000 0.000) 0.000 14.408 ( 0.000 0.000 0.000) 0.000 14.810 ( 0.000 0.000 0.000) 0.000 14.810 ( 0.000 0.000 0.000) 0.000 15.378 ( 0.000 0.000 0.000) 0.000 15.378 ( 0.000 0.000 0.000) 0.000 15.986 ( -0.000 0.000 0.000) 0.000 15.986 ( 0.000 0.000 0.000) 0.000 16.070 ( -0.000 0.000 0.000) 0.000 16.070 ( 0.000 0.000 0.000) 0.000 16.246 ( -0.000 0.000 -0.000) 0.000 16.246 ( 0.000 0.000 -0.000) 0.000 16.253 ( -0.000 0.000 -0.000) 0.000 16.253 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 126 (46/50) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.944 ( 0.000 -1.556 -1.549) 2.195 0.944 ( 0.000 -1.556 1.549) 2.195 1.110 ( 0.000 5.141 -8.948) 10.319 1.110 ( 0.000 5.141 8.948) 10.319 1.224 ( 0.000 0.658 -3.067) 3.137 1.224 ( 0.000 0.658 3.067) 3.137 1.334 ( 0.000 -6.143 -7.529) 9.717 1.334 ( 0.000 -6.143 7.529) 9.717 1.715 ( 0.000 2.383 -6.072) 6.523 1.715 ( 0.000 2.383 6.072) 6.523 1.759 ( 0.000 3.629 -2.529) 4.424 1.759 ( 0.000 3.629 2.529) 4.424 1.928 ( 0.000 -7.880 -2.784) 8.357 1.928 ( 0.000 -7.880 2.784) 8.357 1.976 ( 0.000 3.263 -3.049) 4.466 1.976 ( 0.000 3.263 3.049) 4.466 2.183 ( 0.000 7.407 -5.893) 9.465 2.183 ( 0.000 7.407 5.893) 9.465 2.350 ( 0.000 -3.891 -1.643) 4.223 2.350 ( 0.000 -3.891 1.643) 4.223 2.412 ( 0.000 -5.113 -4.756) 6.983 2.412 ( 0.000 -5.113 4.756) 6.983 2.476 ( 0.000 -1.556 -3.714) 4.026 2.476 ( 0.000 -1.556 3.714) 4.026 2.679 ( 0.000 0.074 -1.706) 1.708 2.679 ( 0.000 0.074 1.706) 1.708 2.731 ( 0.000 3.408 -1.660) 3.791 2.731 ( 0.000 3.408 1.660) 3.791 2.967 ( 0.000 0.805 -3.152) 3.253 2.967 ( 0.000 0.805 3.152) 3.253 3.177 ( 0.000 1.186 -8.556) 8.638 3.177 ( 0.000 1.186 8.556) 8.638 3.287 ( 0.000 -3.138 -16.558) 16.853 3.287 ( 0.000 -3.138 16.558) 16.853 3.346 ( 0.000 -5.151 -5.360) 7.434 3.346 ( 0.000 -5.151 5.360) 7.434 3.519 ( 0.000 8.626 -5.011) 9.976 3.519 ( 0.000 8.626 5.011) 9.976 3.674 ( 0.000 -5.298 -4.193) 6.756 3.674 ( 0.000 -5.298 4.193) 6.756 3.886 ( 0.000 0.816 -5.932) 5.988 3.886 ( 0.000 0.816 5.932) 5.988 3.899 ( 0.000 -0.761 -7.162) 7.202 3.899 ( 0.000 -0.761 7.162) 7.202 4.051 ( 0.000 6.620 -0.317) 6.627 4.051 ( 0.000 6.620 0.317) 6.627 4.131 ( 0.000 0.853 -3.984) 4.075 4.131 ( 0.000 0.853 3.984) 4.075 4.198 ( 0.000 -2.828 -1.903) 3.409 4.198 ( 0.000 -2.828 1.903) 3.409 4.392 ( 0.000 -2.228 -1.443) 2.654 4.392 ( 0.000 -2.228 1.443) 2.654 4.936 ( 0.000 2.361 -7.932) 8.276 4.936 ( 0.000 2.361 7.932) 8.276 4.981 ( 0.000 -0.883 -11.299) 11.333 4.981 ( 0.000 -0.883 11.299) 11.333 5.199 ( 0.000 4.641 -0.973) 4.742 5.199 ( 0.000 4.641 0.973) 4.742 5.322 ( 0.000 -5.076 -4.405) 6.722 5.322 ( 0.000 -5.076 4.405) 6.722 5.398 ( 0.000 1.386 -3.430) 3.699 5.398 ( 0.000 1.386 3.430) 3.699 5.458 ( 0.000 -1.619 -6.578) 6.774 5.458 ( 0.000 -1.619 6.578) 6.774 5.932 ( 0.000 3.073 -5.642) 6.425 5.932 ( 0.000 3.073 5.642) 6.425 6.080 ( 0.000 -2.604 -4.796) 5.457 6.080 ( 0.000 -2.604 4.796) 5.457 6.851 ( 0.000 -0.270 -0.539) 0.603 6.851 ( 0.000 -0.270 0.539) 0.603 7.002 ( 0.000 0.875 -2.893) 3.023 7.002 ( 0.000 0.875 2.893) 3.023 7.399 ( 0.000 -0.267 -8.069) 8.073 7.399 ( 0.000 -0.267 8.069) 8.073 7.524 ( 0.000 -1.291 -3.514) 3.743 7.524 ( 0.000 -1.291 3.514) 3.743 7.931 ( 0.000 0.627 -3.626) 3.680 7.931 ( 0.000 0.627 3.626) 3.680 8.402 ( 0.000 0.111 -0.040) 0.117 8.402 ( 0.000 0.111 0.040) 0.117 9.003 ( 0.000 -2.094 -1.244) 2.436 9.003 ( 0.000 -2.094 1.244) 2.436 9.338 ( 0.000 5.084 -4.052) 6.501 9.338 ( 0.000 5.084 4.052) 6.501 9.917 ( 0.000 -6.840 -0.979) 6.910 9.917 ( 0.000 -6.840 0.979) 6.910 10.235 ( 0.000 3.784 -0.357) 3.801 10.235 ( 0.000 3.784 0.357) 3.801 11.974 ( 0.000 0.016 -0.030) 0.034 11.974 ( 0.000 0.016 0.030) 0.034 12.358 ( 0.000 -1.856 -0.371) 1.893 12.358 ( 0.000 -1.856 0.371) 1.893 13.048 ( 0.000 9.734 -33.221) 34.617 13.048 ( 0.000 9.734 33.221) 34.617 13.412 ( 0.000 -9.112 -36.998) 38.104 13.412 ( 0.000 -9.112 36.998) 38.104 14.291 ( 0.000 0.622 -2.032) 2.125 14.291 ( 0.000 0.622 2.032) 2.125 14.714 ( 0.000 0.256 -2.286) 2.300 14.714 ( 0.000 0.256 2.286) 2.300 15.279 ( 0.000 0.580 -0.658) 0.877 15.279 ( 0.000 0.580 0.658) 0.877 15.383 ( 0.000 -0.353 -0.078) 0.362 15.383 ( 0.000 -0.353 0.078) 0.362 17.216 ( 0.000 -2.270 -0.359) 2.298 17.216 ( 0.000 -2.270 0.359) 2.298 17.364 ( 0.000 2.315 -0.484) 2.365 17.364 ( 0.000 2.315 0.484) 2.365 ======================= Grid point 128 (47/50) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 2.770 -1.921 -2.713) 4.328 0.975 ( 2.770 -1.921 2.713) 4.328 1.142 ( 2.796 4.609 -6.482) 8.431 1.142 ( 2.796 4.609 6.482) 8.431 1.244 ( 2.539 0.765 -3.381) 4.297 1.244 ( 2.539 0.765 3.381) 4.297 1.377 ( 3.881 -5.937 -6.672) 9.738 1.377 ( 3.881 -5.937 6.672) 9.738 1.567 ( -7.733 -1.635 -1.726) 8.091 1.567 ( -7.733 -1.635 1.726) 8.091 1.829 ( 1.950 4.507 -4.500) 6.661 1.829 ( 1.950 4.507 4.500) 6.661 1.929 ( -3.559 3.532 -4.249) 6.572 1.929 ( -3.559 3.532 4.249) 6.572 1.980 ( 2.228 -3.395 -2.361) 4.698 1.980 ( 2.228 -3.395 2.361) 4.698 2.139 ( -3.821 5.898 -3.823) 8.001 2.139 ( -3.821 5.898 3.823) 8.001 2.237 ( -7.459 -3.155 -1.290) 8.200 2.237 ( -7.459 -3.155 1.290) 8.200 2.388 ( -8.406 2.118 -1.538) 8.804 2.388 ( -8.406 2.118 1.538) 8.804 2.440 ( -1.668 -5.237 -5.451) 7.741 2.440 ( -1.668 -5.237 5.451) 7.741 2.590 ( -2.519 -2.453 -2.287) 4.194 2.590 ( -2.519 -2.453 2.287) 4.194 2.657 ( -6.512 -1.147 -0.224) 6.616 2.657 ( -6.512 -1.147 0.224) 6.616 2.989 ( 0.184 7.096 -1.000) 7.169 2.989 ( 0.184 7.096 1.000) 7.169 3.187 ( -0.896 -1.566 -6.302) 6.556 3.187 ( -0.896 -1.566 6.303) 6.556 3.256 ( -3.671 -4.667 -10.052) 11.674 3.256 ( -3.671 -4.667 10.052) 11.674 3.336 ( -0.297 -4.998 -6.129) 7.914 3.336 ( -0.297 -4.998 6.129) 7.914 3.578 ( 0.553 6.503 -3.449) 7.382 3.578 ( 0.553 6.503 3.449) 7.382 3.660 ( -3.697 3.751 -3.318) 6.225 3.660 ( -3.697 3.751 3.318) 6.225 3.786 ( -4.497 -0.841 -6.046) 7.582 3.786 ( -4.497 -0.841 6.046) 7.582 3.839 ( 4.908 -3.720 -1.894) 6.443 3.839 ( 4.908 -3.720 1.894) 6.443 4.123 ( 2.367 2.737 -2.332) 4.305 4.123 ( 2.367 2.737 2.332) 4.305 4.223 ( 6.590 -1.686 -1.725) 7.018 4.223 ( 6.590 -1.686 1.725) 7.018 4.343 ( 10.614 3.275 -1.651) 11.229 4.343 ( 10.614 3.275 1.651) 11.229 4.458 ( 6.659 -3.533 -3.369) 8.257 4.458 ( 6.659 -3.533 3.369) 8.257 5.061 ( 9.710 3.649 -8.952) 13.702 5.061 ( 9.710 3.649 8.952) 13.702 5.102 ( 10.270 -1.030 -13.260) 16.804 5.102 ( 10.270 -1.030 13.260) 16.804 5.156 ( -0.692 5.150 -1.498) 5.408 5.156 ( -0.692 5.150 1.498) 5.408 5.297 ( -1.296 -7.002 -4.845) 8.613 5.297 ( -1.296 -7.002 4.845) 8.613 5.503 ( 7.914 2.337 -3.292) 8.884 5.503 ( 7.914 2.337 3.292) 8.884 5.549 ( 8.219 -2.079 -4.389) 9.546 5.549 ( 8.219 -2.079 4.389) 9.546 5.962 ( 2.491 2.508 -5.642) 6.658 5.962 ( 2.491 2.508 5.642) 6.658 6.078 ( -0.366 -2.218 -5.547) 5.986 6.078 ( -0.366 -2.218 5.547) 5.986 6.870 ( 1.599 -0.433 -0.777) 1.830 6.870 ( 1.599 -0.433 0.777) 1.830 6.985 ( -1.815 0.543 -2.856) 3.427 6.985 ( -1.815 0.543 2.856) 3.427 7.390 ( -0.803 0.565 -7.400) 7.465 7.390 ( -0.803 0.565 7.400) 7.465 7.520 ( -0.388 -1.299 -3.555) 3.804 7.520 ( -0.388 -1.299 3.555) 3.804 7.957 ( 2.551 0.212 -3.215) 4.110 7.957 ( 2.551 0.212 3.215) 4.110 8.410 ( 0.382 0.191 -0.350) 0.552 8.410 ( 0.382 0.191 0.350) 0.552 9.038 ( 3.748 -2.161 -1.007) 4.442 9.038 ( 3.748 -2.161 1.007) 4.442 9.364 ( 2.558 5.431 -3.836) 7.124 9.364 ( 2.558 5.431 3.836) 7.124 9.897 ( -1.961 -6.836 -1.087) 7.194 9.897 ( -1.961 -6.836 1.087) 7.194 10.200 ( -3.239 3.592 -0.294) 4.845 10.200 ( -3.239 3.592 0.294) 4.845 11.955 ( -1.634 0.322 -0.511) 1.742 11.955 ( -1.634 0.322 0.511) 1.742 12.311 ( -3.943 -2.692 -2.283) 5.292 12.311 ( -3.943 -2.692 2.283) 5.292 13.147 ( 8.496 13.581 -30.511) 34.461 13.147 ( 8.496 13.581 30.511) 34.461 13.562 ( 12.748 -14.284 -35.893) 40.679 13.562 ( 12.748 -14.284 35.893) 40.679 14.378 ( 8.751 2.790 -0.470) 9.197 14.378 ( 8.751 2.790 0.470) 9.197 14.791 ( 7.949 0.031 -7.147) 10.690 14.791 ( 7.949 0.031 7.147) 10.690 15.291 ( 1.161 0.497 -0.610) 1.402 15.291 ( 1.161 0.497 0.610) 1.402 15.392 ( 0.926 -0.398 -0.287) 1.048 15.392 ( 0.926 -0.398 0.287) 1.048 17.137 ( -7.514 -2.204 -0.363) 7.839 17.137 ( -7.514 -2.204 0.363) 7.839 17.281 ( -7.918 2.254 -0.280) 8.238 17.281 ( -7.918 2.254 0.280) 8.238 ======================= Grid point 130 (48/50) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 1.831 -1.704 -4.676) 5.303 1.032 ( 1.831 -1.704 4.676) 5.303 1.205 ( 2.074 2.772 -1.920) 3.959 1.205 ( 2.074 2.772 1.920) 3.959 1.333 ( 5.758 0.741 -2.808) 6.449 1.333 ( 5.758 0.741 2.808) 6.449 1.434 ( -0.099 -3.231 -2.003) 3.803 1.434 ( -0.099 -3.231 2.003) 3.803 1.518 ( 5.576 -2.720 -1.712) 6.436 1.518 ( 5.576 -2.721 1.712) 6.436 1.827 ( -1.517 3.395 -2.586) 4.529 1.827 ( -1.517 3.395 2.586) 4.529 1.875 ( -1.680 2.063 -5.605) 6.205 1.875 ( -1.680 2.063 5.605) 6.205 1.915 ( -5.524 -1.873 -4.391) 7.301 1.915 ( -5.524 -1.873 4.391) 7.301 2.074 ( -5.809 1.175 -2.953) 6.622 2.074 ( -5.809 1.175 2.953) 6.622 2.120 ( -3.364 1.337 -2.251) 4.263 2.120 ( -3.364 1.337 2.251) 4.263 2.176 ( -6.786 1.800 -0.762) 7.062 2.176 ( -6.786 1.800 0.762) 7.062 2.381 ( -6.075 -1.513 -1.783) 6.509 2.381 ( -6.075 -1.513 1.783) 6.509 2.489 ( -5.146 0.245 -2.055) 5.546 2.489 ( -5.146 0.245 2.055) 5.546 2.611 ( 0.406 -6.242 -2.681) 6.806 2.611 ( 0.406 -6.242 2.681) 6.806 2.898 ( -9.107 7.808 -1.069) 12.044 2.898 ( -9.107 7.808 1.069) 12.044 3.034 ( -14.815 -5.718 -5.330) 16.751 3.034 ( -14.815 -5.718 5.330) 16.751 3.195 ( 2.065 0.466 -10.266) 10.482 3.195 ( 2.065 0.466 10.266) 10.482 3.368 ( 1.929 -1.675 -4.427) 5.111 3.368 ( 1.929 -1.675 4.427) 5.111 3.525 ( -1.194 -0.179 -1.000) 1.568 3.525 ( -1.194 -0.179 1.000) 1.568 3.565 ( -5.688 -2.461 -2.600) 6.721 3.565 ( -5.688 -2.461 2.600) 6.721 3.840 ( 6.155 7.943 -2.031) 10.252 3.840 ( 6.155 7.943 2.031) 10.252 4.000 ( 7.090 -4.264 -0.781) 8.310 4.000 ( 7.090 -4.264 0.781) 8.310 4.186 ( 4.529 4.153 -2.722) 6.721 4.186 ( 4.529 4.153 2.722) 6.721 4.324 ( 4.240 -4.952 -2.953) 7.157 4.324 ( 4.240 -4.952 2.953) 7.157 4.550 ( 8.569 4.487 -2.593) 10.014 4.550 ( 8.569 4.487 2.593) 10.014 4.630 ( 7.996 -3.406 -2.412) 9.020 4.630 ( 7.996 -3.406 2.412) 9.020 5.049 ( -3.703 9.456 -4.555) 11.130 5.049 ( -3.703 9.456 4.555) 11.130 5.244 ( -1.264 -8.454 -5.564) 10.199 5.244 ( -1.264 -8.454 5.564) 10.199 5.393 ( 16.474 0.658 -8.021) 18.335 5.393 ( 16.474 0.657 8.021) 18.335 5.424 ( 15.585 -1.216 -7.091) 17.165 5.424 ( 15.585 -1.216 7.091) 17.165 5.693 ( 9.837 2.811 -3.521) 10.819 5.693 ( 9.837 2.811 3.521) 10.819 5.747 ( 9.680 -2.310 -3.601) 10.583 5.747 ( 9.680 -2.310 3.601) 10.583 6.010 ( 1.541 2.807 -7.195) 7.876 6.010 ( 1.541 2.807 7.195) 7.876 6.064 ( -0.330 -2.109 -8.470) 8.735 6.064 ( -0.330 -2.109 8.470) 8.735 6.895 ( -0.097 -0.558 -1.413) 1.522 6.895 ( -0.097 -0.558 1.413) 1.523 6.922 ( -4.182 -0.439 -1.231) 4.382 6.922 ( -4.182 -0.439 1.231) 4.382 7.376 ( -0.116 1.878 -5.048) 5.388 7.376 ( -0.116 1.878 5.048) 5.388 7.508 ( -0.802 -1.258 -3.294) 3.616 7.508 ( -0.802 -1.258 3.294) 3.616 8.035 ( 4.881 -0.362 -2.079) 5.318 8.035 ( 4.881 -0.362 2.079) 5.318 8.399 ( -1.684 0.187 -0.896) 1.916 8.399 ( -1.684 0.187 0.896) 1.916 9.166 ( 8.484 -2.208 -0.618) 8.788 9.166 ( 8.484 -2.208 0.618) 8.788 9.444 ( 5.183 6.594 -3.169) 8.966 9.444 ( 5.183 6.594 3.169) 8.966 9.835 ( -4.057 -7.124 -1.353) 8.309 9.835 ( -4.057 -7.124 1.353) 8.309 10.108 ( -5.523 3.004 -0.481) 6.305 10.108 ( -5.523 3.004 0.481) 6.305 11.920 ( -1.429 1.605 -1.153) 2.439 11.920 ( -1.429 1.605 1.153) 2.439 12.219 ( -4.613 -4.724 -1.813) 6.847 12.219 ( -4.613 -4.724 1.813) 6.847 13.332 ( 8.135 20.215 -20.075) 29.628 13.332 ( 8.135 20.215 20.075) 29.628 13.831 ( 11.016 -24.856 -21.856) 34.883 13.831 ( 11.016 -24.856 21.856) 34.883 14.654 ( 17.188 10.700 -11.592) 23.330 14.654 ( 17.188 10.700 11.592) 23.330 15.051 ( 16.064 -3.614 -16.930) 23.617 15.051 ( 16.064 -3.614 16.930) 23.617 15.341 ( 4.968 0.986 -1.835) 5.387 15.341 ( 4.968 0.986 1.835) 5.387 15.436 ( 4.239 -0.483 -2.778) 5.092 15.436 ( 4.239 -0.483 2.778) 5.092 16.913 ( -14.089 -1.969 -1.259) 14.281 16.913 ( -14.089 -1.969 1.259) 14.281 17.046 ( -14.718 2.019 -0.721) 14.873 17.046 ( -14.718 2.019 0.721) 14.873 ======================= Grid point 132 (49/50) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.366 -0.392 -3.748) 3.786 1.039 ( -0.366 -0.392 3.748) 3.786 1.173 ( -4.696 -0.078 -1.992) 5.102 1.173 ( -4.696 -0.078 1.992) 5.102 1.459 ( 5.567 0.858 -1.130) 5.744 1.459 ( 5.567 0.858 1.130) 5.744 1.493 ( 5.253 -1.403 -0.739) 5.487 1.493 ( 5.253 -1.403 0.739) 5.487 1.668 ( 7.132 0.559 -0.851) 7.205 1.668 ( 7.132 0.559 0.851) 7.205 1.796 ( -0.105 1.254 -0.992) 1.602 1.796 ( -0.105 1.254 0.992) 1.602 1.829 ( -2.542 0.822 -2.059) 3.373 1.829 ( -2.542 0.822 2.059) 3.373 1.893 ( 0.526 -1.945 -1.548) 2.541 1.893 ( 0.526 -1.945 1.548) 2.541 1.965 ( -1.379 -0.644 -1.192) 1.933 1.965 ( -1.379 -0.644 1.192) 1.933 2.027 ( -2.179 3.002 -2.459) 4.451 2.027 ( -2.179 3.002 2.459) 4.451 2.122 ( -2.741 -2.685 -2.716) 4.700 2.122 ( -2.741 -2.685 2.716) 4.700 2.199 ( -8.970 -1.424 -1.284) 9.172 2.199 ( -8.970 -1.424 1.284) 9.172 2.434 ( -2.606 7.245 -1.299) 7.808 2.434 ( -2.606 7.245 1.299) 7.808 2.572 ( -5.753 -4.705 -0.790) 7.474 2.572 ( -5.753 -4.705 0.790) 7.474 2.683 ( -9.361 2.588 -2.464) 10.020 2.683 ( -9.361 2.588 2.464) 10.020 2.778 ( -6.574 -4.923 -4.557) 9.393 2.778 ( -6.574 -4.923 4.557) 9.393 3.268 ( 4.232 2.656 -7.364) 8.899 3.268 ( 4.232 2.656 7.364) 8.899 3.384 ( -0.175 0.451 -1.637) 1.707 3.384 ( -0.175 0.451 1.637) 1.707 3.456 ( -4.204 0.305 -2.608) 4.957 3.456 ( -4.204 0.305 2.608) 4.957 3.532 ( 0.380 -7.246 -0.461) 7.271 3.532 ( 0.380 -7.246 0.461) 7.271 3.943 ( 3.466 8.264 -0.840) 9.001 3.943 ( 3.466 8.264 0.840) 9.001 4.090 ( 2.220 -4.097 -0.452) 4.682 4.090 ( 2.220 -4.097 0.452) 4.682 4.304 ( 5.597 5.011 -1.752) 7.715 4.304 ( 5.597 5.011 1.752) 7.715 4.420 ( 4.582 -6.013 -2.449) 7.946 4.420 ( 4.582 -6.013 2.449) 7.946 4.677 ( 3.643 3.870 -1.767) 5.601 4.677 ( 3.643 3.870 1.767) 5.601 4.747 ( 3.315 -2.852 -1.467) 4.612 4.747 ( 3.315 -2.852 1.467) 4.612 4.983 ( -2.357 10.745 -2.852) 11.364 4.983 ( -2.357 10.745 2.852) 11.364 5.211 ( -1.476 -10.399 -3.174) 10.973 5.211 ( -1.476 -10.399 3.174) 10.973 5.689 ( 10.602 1.033 -2.989) 11.064 5.689 ( 10.602 1.033 2.990) 11.064 5.727 ( 11.683 -1.349 -2.928) 12.120 5.727 ( 11.683 -1.349 2.928) 12.120 5.871 ( 6.492 1.735 -3.514) 7.583 5.871 ( 6.492 1.735 3.514) 7.583 5.909 ( 5.590 -1.293 -3.400) 6.670 5.909 ( 5.590 -1.293 3.400) 6.670 6.018 ( 1.095 0.523 -2.641) 2.906 6.018 ( 1.095 0.523 2.641) 2.906 6.095 ( 2.352 1.022 -4.229) 4.946 6.095 ( 2.352 1.022 4.229) 4.946 6.814 ( -4.914 -0.427 -4.750) 6.848 6.814 ( -4.914 -0.427 4.750) 6.848 6.856 ( -4.015 -0.680 -5.121) 6.543 6.856 ( -4.015 -0.680 5.121) 6.543 7.397 ( 2.038 1.422 -1.860) 3.104 7.397 ( 2.038 1.422 1.860) 3.104 7.485 ( -1.500 -0.888 -2.260) 2.854 7.485 ( -1.500 -0.888 2.260) 2.854 8.147 ( 5.668 -0.459 -0.831) 5.747 8.147 ( 5.668 -0.459 0.831) 5.747 8.344 ( -3.502 -0.011 -0.796) 3.592 8.344 ( -3.502 -0.011 0.796) 3.592 9.357 ( 9.147 -1.486 -0.890) 9.309 9.357 ( 9.147 -1.486 0.890) 9.309 9.563 ( 4.978 8.390 -2.409) 10.049 9.563 ( 4.978 8.390 2.409) 10.049 9.748 ( -2.885 -8.475 -1.841) 9.140 9.748 ( -2.885 -8.475 1.841) 9.140 9.976 ( -7.275 2.032 -0.493) 7.569 9.976 ( -7.275 2.032 0.493) 7.569 11.905 ( -0.008 4.380 -1.047) 4.503 11.905 ( -0.008 4.380 1.047) 4.503 12.132 ( -3.579 -7.843 -0.851) 8.663 12.132 ( -3.579 -7.843 0.851) 8.663 13.457 ( 3.909 23.196 -8.539) 25.025 13.457 ( 3.909 23.196 8.539) 25.025 13.983 ( 4.141 -27.978 -7.231) 29.192 13.983 ( 4.141 -27.978 7.231) 29.192 14.973 ( 10.440 15.743 -10.629) 21.675 14.973 ( 10.440 15.743 10.629) 21.675 15.270 ( 3.769 -8.621 -5.205) 10.753 15.270 ( 3.769 -8.621 5.205) 10.753 15.621 ( 19.263 0.985 -17.261) 25.884 15.621 ( 19.263 0.985 17.261) 25.884 15.652 ( 20.791 0.036 -12.241) 24.127 15.652 ( 20.791 0.036 12.241) 24.127 16.564 ( -19.402 -1.635 -2.790) 19.670 16.564 ( -19.402 -1.635 2.790) 19.670 16.681 ( -20.460 1.663 -2.531) 20.683 16.681 ( -20.460 1.663 2.530) 20.683 ======================= Grid point 134 (50/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -0.000 1.680 0.000) 1.680 1.047 ( 0.000 1.680 0.000) 1.680 1.093 ( -0.000 -2.632 0.000) 2.632 1.093 ( 0.000 -2.632 0.000) 2.632 1.546 ( -1.597 0.062 -0.641) 1.722 1.546 ( 1.514 0.046 -0.608) 1.632 1.546 ( -1.514 0.081 0.608) 1.633 1.546 ( 1.597 0.065 0.641) 1.722 1.750 ( -0.000 2.086 0.000) 2.086 1.750 ( 0.000 2.086 0.000) 2.086 1.787 ( -0.000 -0.502 0.000) 0.502 1.787 ( -0.000 -0.502 0.000) 0.502 1.805 ( 0.000 4.807 0.000) 4.807 1.805 ( -0.000 4.807 0.000) 4.807 1.887 ( 0.000 -2.364 -0.000) 2.364 1.887 ( 0.000 -2.364 0.000) 2.364 2.008 ( -0.000 -0.855 0.000) 0.855 2.008 ( 0.000 -0.855 0.000) 0.855 2.043 ( -0.000 -4.107 0.000) 4.107 2.043 ( 0.000 -4.107 0.000) 4.107 2.048 ( 0.000 0.127 -0.000) 0.127 2.048 ( 0.000 0.127 -0.000) 0.127 2.097 ( 0.000 -2.012 0.000) 2.012 2.097 ( 0.000 -2.012 0.000) 2.012 2.377 ( -0.000 7.552 0.000) 7.552 2.377 ( 0.000 7.552 -0.000) 7.552 2.456 ( 0.000 -1.259 0.000) 1.259 2.456 ( -0.000 -1.259 0.000) 1.259 2.605 ( 0.000 3.263 0.000) 3.263 2.605 ( 0.000 3.263 0.000) 3.263 2.729 ( 0.000 -8.209 0.000) 8.209 2.729 ( 0.000 -8.209 0.000) 8.209 3.336 ( 0.000 3.773 -0.000) 3.773 3.336 ( 0.000 3.773 0.000) 3.773 3.375 ( -0.000 -1.386 0.000) 1.386 3.375 ( 0.000 -1.386 0.000) 1.386 3.395 ( -0.000 3.555 -0.000) 3.555 3.395 ( 0.000 3.555 0.000) 3.555 3.536 ( 0.000 -9.239 -0.000) 9.239 3.536 ( 0.000 -9.239 0.000) 9.239 3.979 ( 0.000 8.716 0.000) 8.716 3.979 ( 0.000 8.716 0.000) 8.716 4.112 ( 0.000 -4.523 0.000) 4.523 4.112 ( 0.000 -4.523 0.000) 4.523 4.370 ( 0.000 4.486 0.000) 4.486 4.370 ( 0.000 4.486 0.000) 4.486 4.474 ( 0.000 -5.579 0.000) 5.579 4.474 ( 0.000 -5.579 0.000) 5.579 4.709 ( 0.000 3.822 0.000) 3.822 4.709 ( 0.000 3.822 0.000) 3.822 4.778 ( 0.000 -2.850 0.000) 2.850 4.778 ( 0.000 -2.850 0.000) 2.850 4.959 ( 0.000 11.162 0.000) 11.162 4.959 ( 0.000 11.162 0.000) 11.162 5.194 ( 0.000 -10.893 0.000) 10.893 5.194 ( 0.000 -10.893 0.000) 10.893 5.797 ( 0.000 1.798 0.000) 1.798 5.797 ( 0.000 1.798 0.000) 1.798 5.840 ( 0.000 -2.687 0.000) 2.687 5.840 ( 0.000 -2.687 0.000) 2.687 5.947 ( -0.000 1.143 0.000) 1.143 5.947 ( 0.000 1.143 0.000) 1.143 5.956 ( 0.000 0.097 0.000) 0.097 5.956 ( 0.000 0.097 0.000) 0.097 6.091 ( 0.000 0.687 0.000) 0.687 6.091 ( 0.000 0.687 -0.000) 0.687 6.099 ( -0.000 0.608 0.000) 0.608 6.099 ( -0.000 0.608 0.000) 0.608 6.762 ( 0.000 0.875 0.000) 0.875 6.762 ( 0.000 0.875 0.000) 0.875 6.789 ( 0.000 -1.419 0.000) 1.419 6.789 ( 0.000 -1.419 0.000) 1.419 7.444 ( -0.000 0.132 0.000) 0.132 7.444 ( -0.000 0.132 0.000) 0.132 7.447 ( 0.000 -0.047 0.000) 0.047 7.447 ( 0.000 -0.047 0.000) 0.047 8.257 ( 0.000 -0.166 0.000) 0.166 8.257 ( 0.000 -0.166 0.000) 0.166 8.258 ( -0.000 -0.370 0.000) 0.370 8.258 ( -0.000 -0.370 0.000) 0.370 9.498 ( -0.000 3.583 0.000) 3.583 9.498 ( 0.000 3.583 0.000) 3.583 9.559 ( -0.000 -2.009 0.000) 2.009 9.559 ( 0.000 -2.009 0.000) 2.009 9.815 ( -0.000 -0.353 0.000) 0.353 9.815 ( 0.000 -0.353 0.000) 0.353 9.818 ( -0.000 -0.703 0.000) 0.703 9.818 ( 0.000 -0.703 0.000) 0.703 11.909 ( 0.000 6.966 0.000) 6.966 11.909 ( -0.000 6.966 0.000) 6.966 12.090 ( 0.000 -10.503 0.000) 10.503 12.090 ( 0.000 -10.503 0.000) 10.503 13.497 ( 0.000 23.697 0.000) 23.697 13.497 ( 0.000 23.697 0.000) 23.697 14.023 ( 0.000 -27.744 0.000) 27.744 14.023 ( 0.000 -27.744 0.000) 27.744 15.068 ( 0.000 15.435 0.000) 15.435 15.068 ( 0.000 15.435 0.000) 15.435 15.300 ( 0.000 -8.001 0.000) 8.001 15.300 ( 0.000 -8.001 0.000) 8.001 15.999 ( 0.000 1.361 0.000) 1.361 15.999 ( -0.000 1.361 0.000) 1.361 16.039 ( 0.000 -2.460 0.000) 2.460 16.039 ( 0.000 -2.460 0.000) 2.460 16.257 ( -0.000 0.786 -0.000) 0.786 16.257 ( 0.000 0.786 -0.000) 0.786 16.262 ( -0.000 0.424 -0.000) 0.424 16.262 ( 0.000 0.424 0.000) 0.424 =================== 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 3/20736 10.0 151.999 194.336 157.999 0.000 0.000 0.000 3/20736 20.0 35.614 42.410 34.502 0.000 0.000 0.000 3/20736 30.0 17.145 19.126 16.207 0.000 0.000 0.000 3/20736 40.0 10.556 11.291 10.007 0.000 0.000 0.000 3/20736 50.0 7.407 7.712 7.071 0.000 0.000 -0.000 3/20736 60.0 5.644 5.763 5.420 0.000 0.000 -0.000 3/20736 70.0 4.549 4.572 4.387 0.000 0.000 -0.000 3/20736 80.0 3.815 3.781 3.691 0.000 0.000 -0.000 3/20736 90.0 3.295 3.224 3.195 0.000 0.000 -0.000 3/20736 100.0 2.909 2.812 2.825 0.000 0.000 -0.000 3/20736 110.0 2.612 2.496 2.539 0.000 0.000 -0.000 3/20736 120.0 2.376 2.247 2.311 0.000 0.000 -0.000 3/20736 130.0 2.184 2.045 2.125 0.000 0.000 -0.000 3/20736 140.0 2.025 1.878 1.970 0.000 0.000 -0.000 3/20736 150.0 1.890 1.737 1.838 0.000 0.000 -0.000 3/20736 160.0 1.774 1.617 1.725 0.000 0.000 -0.000 3/20736 170.0 1.673 1.513 1.626 0.000 0.000 -0.000 3/20736 180.0 1.583 1.423 1.539 0.000 0.000 -0.000 3/20736 190.0 1.504 1.343 1.461 0.000 0.000 -0.000 3/20736 200.0 1.433 1.272 1.391 0.000 0.000 -0.000 3/20736 210.0 1.369 1.208 1.328 0.000 0.000 -0.000 3/20736 220.0 1.310 1.151 1.271 0.000 0.000 -0.000 3/20736 230.0 1.257 1.099 1.219 0.000 0.000 -0.000 3/20736 240.0 1.208 1.052 1.171 0.000 0.000 -0.000 3/20736 250.0 1.163 1.008 1.126 0.000 0.000 -0.000 3/20736 260.0 1.121 0.969 1.085 0.000 0.000 -0.000 3/20736 270.0 1.082 0.932 1.047 0.000 0.000 -0.000 3/20736 280.0 1.046 0.898 1.012 0.000 0.000 -0.000 3/20736 290.0 1.012 0.866 0.979 0.000 0.000 -0.000 3/20736 300.0 0.980 0.837 0.948 0.000 0.000 -0.000 3/20736 310.0 0.951 0.810 0.919 0.000 0.000 -0.000 3/20736 320.0 0.923 0.784 0.891 0.000 0.000 -0.000 3/20736 330.0 0.896 0.760 0.866 0.000 0.000 -0.000 3/20736 340.0 0.871 0.737 0.841 0.000 0.000 -0.000 3/20736 350.0 0.848 0.716 0.818 0.000 0.000 -0.000 3/20736 360.0 0.825 0.696 0.797 0.000 0.000 -0.000 3/20736 370.0 0.804 0.677 0.776 0.000 0.000 -0.000 3/20736 380.0 0.784 0.659 0.757 0.000 0.000 -0.000 3/20736 390.0 0.765 0.642 0.738 0.000 0.000 -0.000 3/20736 400.0 0.747 0.626 0.720 0.000 0.000 -0.000 3/20736 410.0 0.729 0.611 0.703 0.000 0.000 -0.000 3/20736 420.0 0.713 0.596 0.687 0.000 0.000 -0.000 3/20736 430.0 0.697 0.582 0.672 0.000 0.000 -0.000 3/20736 440.0 0.682 0.569 0.657 0.000 0.000 -0.000 3/20736 450.0 0.667 0.556 0.643 0.000 0.000 -0.000 3/20736 460.0 0.653 0.544 0.629 0.000 0.000 -0.000 3/20736 470.0 0.640 0.532 0.616 0.000 0.000 -0.000 3/20736 480.0 0.627 0.521 0.604 0.000 0.000 -0.000 3/20736 490.0 0.614 0.511 0.592 0.000 0.000 -0.000 3/20736 500.0 0.603 0.500 0.580 0.000 0.000 -0.000 3/20736 510.0 0.591 0.490 0.569 0.000 0.000 -0.000 3/20736 520.0 0.580 0.481 0.559 0.000 0.000 -0.000 3/20736 530.0 0.569 0.472 0.548 0.000 0.000 -0.000 3/20736 540.0 0.559 0.463 0.538 0.000 0.000 -0.000 3/20736 550.0 0.549 0.455 0.529 0.000 0.000 -0.000 3/20736 560.0 0.540 0.447 0.520 0.000 0.000 -0.000 3/20736 570.0 0.531 0.439 0.511 0.000 0.000 -0.000 3/20736 580.0 0.522 0.431 0.502 0.000 0.000 -0.000 3/20736 590.0 0.513 0.424 0.494 0.000 0.000 -0.000 3/20736 600.0 0.505 0.417 0.486 0.000 0.000 -0.000 3/20736 610.0 0.497 0.410 0.478 0.000 0.000 -0.000 3/20736 620.0 0.489 0.403 0.470 0.000 0.000 -0.000 3/20736 630.0 0.481 0.397 0.463 0.000 0.000 -0.000 3/20736 640.0 0.474 0.391 0.456 0.000 0.000 -0.000 3/20736 650.0 0.467 0.385 0.449 0.000 0.000 -0.000 3/20736 660.0 0.460 0.379 0.442 0.000 0.000 -0.000 3/20736 670.0 0.453 0.373 0.436 0.000 0.000 -0.000 3/20736 680.0 0.447 0.368 0.430 0.000 0.000 -0.000 3/20736 690.0 0.440 0.362 0.423 0.000 0.000 -0.000 3/20736 700.0 0.434 0.357 0.418 0.000 0.000 -0.000 3/20736 710.0 0.428 0.352 0.412 0.000 0.000 -0.000 3/20736 720.0 0.422 0.347 0.406 0.000 0.000 -0.000 3/20736 730.0 0.417 0.342 0.401 0.000 0.000 -0.000 3/20736 740.0 0.411 0.338 0.395 0.000 0.000 -0.000 3/20736 750.0 0.406 0.333 0.390 0.000 0.000 -0.000 3/20736 760.0 0.400 0.329 0.385 0.000 0.000 -0.000 3/20736 770.0 0.395 0.325 0.380 0.000 0.000 -0.000 3/20736 780.0 0.390 0.321 0.375 0.000 0.000 -0.000 3/20736 790.0 0.385 0.316 0.371 0.000 0.000 -0.000 3/20736 800.0 0.381 0.312 0.366 0.000 0.000 -0.000 3/20736 810.0 0.376 0.309 0.362 0.000 0.000 -0.000 3/20736 820.0 0.372 0.305 0.357 0.000 0.000 -0.000 3/20736 830.0 0.367 0.301 0.353 0.000 0.000 -0.000 3/20736 840.0 0.363 0.298 0.349 0.000 0.000 -0.000 3/20736 850.0 0.359 0.294 0.345 0.000 0.000 -0.000 3/20736 860.0 0.354 0.291 0.341 0.000 0.000 -0.000 3/20736 870.0 0.350 0.287 0.337 0.000 0.000 -0.000 3/20736 880.0 0.346 0.284 0.333 0.000 0.000 -0.000 3/20736 890.0 0.343 0.281 0.329 0.000 0.000 -0.000 3/20736 900.0 0.339 0.278 0.326 0.000 0.000 -0.000 3/20736 910.0 0.335 0.275 0.322 0.000 0.000 -0.000 3/20736 920.0 0.332 0.272 0.319 0.000 0.000 -0.000 3/20736 930.0 0.328 0.269 0.315 0.000 0.000 -0.000 3/20736 940.0 0.325 0.266 0.312 0.000 0.000 -0.000 3/20736 950.0 0.321 0.263 0.309 0.000 0.000 -0.000 3/20736 960.0 0.318 0.260 0.306 0.000 0.000 -0.000 3/20736 970.0 0.315 0.258 0.302 0.000 0.000 -0.000 3/20736 980.0 0.312 0.255 0.299 0.000 0.000 -0.000 3/20736 990.0 0.308 0.252 0.296 0.000 0.000 -0.000 3/20736 1000.0 0.305 0.250 0.293 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m838.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:35:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|