----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:00:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.511352200116420 0.000000000000000 0.000000000000000 b 0.000000000000000 9.013338200000000 0.000000000000000 c -7.299509793886362 0.000000000000000 10.901298589616971 Atomic positions (fractional): *1 Ba 0.21130463338481 0.11453172377668 0.75454605666998 137.327 2 Ba 0.78869536661519 0.88546827622332 0.24545394333002 137.327 3 Ba 0.21130463338481 0.38546827622332 0.25454605666998 137.327 4 Ba 0.78869536661519 0.61453172377668 0.74545394333002 137.327 *5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 *7 I 0.34757669112807 0.02900523233304 0.23227530531894 126.904 *8 I 0.71267072116241 0.31015906635269 0.55620490988070 126.904 *9 I 0.09861812203025 0.32898114970109 0.94130368987390 126.904 10 I 0.90138187796975 0.82898114970109 0.55869631012610 126.904 11 I 0.28732927883759 0.81015906635269 0.94379509011930 126.904 12 I 0.65242330887193 0.52900523233304 0.26772469468106 126.904 13 I 0.34757669112807 0.47099476766696 0.73227530531894 126.904 14 I 0.71267072116241 0.18984093364731 0.05620490988070 126.904 15 I 0.09861812203025 0.17101885029891 0.44130368987390 126.904 16 I 0.90138187796975 0.67101885029891 0.05869631012610 126.904 17 I 0.28732927883759 0.68984093364731 0.44379509011930 126.904 18 I 0.65242330887193 0.97099476766696 0.76772469468106 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.511352200116420 0.000000000000000 0.000000000000000 b 0.000000000000000 9.013338200000000 0.000000000000000 c -7.299509793886362 0.000000000000000 10.901298589616971 Atomic positions (fractional): *1 Ba 0.21130463338481 0.11453172377668 0.75454605666998 137.327 > 1 2 Ba 0.78869536661519 0.88546827622332 0.24545394333002 137.327 > 2 3 Ba 0.21130463338481 0.38546827622332 0.25454605666998 137.327 > 3 4 Ba 0.78869536661519 0.61453172377668 0.74545394333002 137.327 > 4 *5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 6 *7 I 0.34757669112807 0.02900523233304 0.23227530531894 126.904 > 7 *8 I 0.71267072116241 0.31015906635269 0.55620490988070 126.904 > 8 *9 I 0.09861812203025 0.32898114970109 0.94130368987390 126.904 > 9 10 I 0.90138187796975 0.82898114970109 0.55869631012610 126.904 > 10 11 I 0.28732927883759 0.81015906635269 0.94379509011930 126.904 > 11 12 I 0.65242330887193 0.52900523233304 0.26772469468106 126.904 > 12 13 I 0.34757669112807 0.47099476766696 0.73227530531894 126.904 > 13 14 I 0.71267072116241 0.18984093364731 0.05620490988070 126.904 > 14 15 I 0.09861812203025 0.17101885029891 0.44130368987390 126.904 > 15 16 I 0.90138187796975 0.67101885029891 0.05869631012610 126.904 > 16 17 I 0.28732927883759 0.68984093364731 0.44379509011930 126.904 > 17 18 I 0.65242330887193 0.97099476766696 0.76772469468106 126.904 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.022704400232840 0.000000000000000 0.000000000000000 b 0.000000000000000 18.026676399999999 0.000000000000000 c -14.599019587772723 0.000000000000000 21.802597179233942 Atomic positions (fractional): *1 Ba 0.10565231669241 0.05726586188834 0.37727302833499 137.327 > 1 2 Ba 0.60565231669241 0.05726586188834 0.37727302833499 137.327 > 1 3 Ba 0.10565231669241 0.55726586188834 0.37727302833499 137.327 > 1 4 Ba 0.60565231669241 0.55726586188834 0.37727302833499 137.327 > 1 5 Ba 0.10565231669241 0.05726586188834 0.87727302833499 137.327 > 1 6 Ba 0.60565231669241 0.05726586188834 0.87727302833499 137.327 > 1 7 Ba 0.10565231669241 0.55726586188834 0.87727302833499 137.327 > 1 8 Ba 0.60565231669241 0.55726586188834 0.87727302833499 137.327 > 1 9 Ba 0.39434768330759 0.44273413811166 0.12272697166501 137.327 > 2 10 Ba 0.89434768330759 0.44273413811166 0.12272697166501 137.327 > 2 11 Ba 0.39434768330759 0.94273413811166 0.12272697166501 137.327 > 2 12 Ba 0.89434768330759 0.94273413811166 0.12272697166501 137.327 > 2 13 Ba 0.39434768330759 0.44273413811166 0.62272697166501 137.327 > 2 14 Ba 0.89434768330759 0.44273413811166 0.62272697166501 137.327 > 2 15 Ba 0.39434768330759 0.94273413811166 0.62272697166501 137.327 > 2 16 Ba 0.89434768330759 0.94273413811166 0.62272697166501 137.327 > 2 17 Ba 0.10565231669241 0.19273413811166 0.12727302833499 137.327 > 3 18 Ba 0.60565231669241 0.19273413811166 0.12727302833499 137.327 > 3 19 Ba 0.10565231669241 0.69273413811166 0.12727302833499 137.327 > 3 20 Ba 0.60565231669241 0.69273413811166 0.12727302833499 137.327 > 3 21 Ba 0.10565231669241 0.19273413811166 0.62727302833499 137.327 > 3 22 Ba 0.60565231669241 0.19273413811166 0.62727302833499 137.327 > 3 23 Ba 0.10565231669241 0.69273413811166 0.62727302833499 137.327 > 3 24 Ba 0.60565231669241 0.69273413811166 0.62727302833499 137.327 > 3 25 Ba 0.39434768330759 0.30726586188834 0.37272697166501 137.327 > 4 26 Ba 0.89434768330759 0.30726586188834 0.37272697166501 137.327 > 4 27 Ba 0.39434768330759 0.80726586188834 0.37272697166501 137.327 > 4 28 Ba 0.89434768330759 0.80726586188834 0.37272697166501 137.327 > 4 29 Ba 0.39434768330759 0.30726586188834 0.87272697166501 137.327 > 4 30 Ba 0.89434768330759 0.30726586188834 0.87272697166501 137.327 > 4 31 Ba 0.39434768330759 0.80726586188834 0.87272697166501 137.327 > 4 32 Ba 0.89434768330759 0.80726586188834 0.87272697166501 137.327 > 4 *33 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 5 34 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 5 35 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 5 36 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 5 37 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 38 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 39 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 40 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 41 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 6 42 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 6 43 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 6 44 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 6 45 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 6 46 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 6 47 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 6 48 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 6 *49 I 0.17378834556404 0.01450261616652 0.11613765265947 126.904 > 7 50 I 0.67378834556404 0.01450261616652 0.11613765265947 126.904 > 7 51 I 0.17378834556404 0.51450261616652 0.11613765265947 126.904 > 7 52 I 0.67378834556404 0.51450261616652 0.11613765265947 126.904 > 7 53 I 0.17378834556404 0.01450261616652 0.61613765265947 126.904 > 7 54 I 0.67378834556404 0.01450261616652 0.61613765265947 126.904 > 7 55 I 0.17378834556404 0.51450261616652 0.61613765265947 126.904 > 7 56 I 0.67378834556404 0.51450261616652 0.61613765265947 126.904 > 7 *57 I 0.35633536058121 0.15507953317635 0.27810245494035 126.904 > 8 58 I 0.85633536058120 0.15507953317635 0.27810245494035 126.904 > 8 59 I 0.35633536058121 0.65507953317635 0.27810245494035 126.904 > 8 60 I 0.85633536058120 0.65507953317635 0.27810245494035 126.904 > 8 61 I 0.35633536058121 0.15507953317635 0.77810245494035 126.904 > 8 62 I 0.85633536058120 0.15507953317635 0.77810245494035 126.904 > 8 63 I 0.35633536058121 0.65507953317635 0.77810245494035 126.904 > 8 64 I 0.85633536058120 0.65507953317635 0.77810245494035 126.904 > 8 *65 I 0.04930906101512 0.16449057485055 0.47065184493695 126.904 > 9 66 I 0.54930906101512 0.16449057485055 0.47065184493695 126.904 > 9 67 I 0.04930906101512 0.66449057485055 0.47065184493695 126.904 > 9 68 I 0.54930906101512 0.66449057485055 0.47065184493695 126.904 > 9 69 I 0.04930906101512 0.16449057485055 0.97065184493695 126.904 > 9 70 I 0.54930906101512 0.16449057485055 0.97065184493695 126.904 > 9 71 I 0.04930906101512 0.66449057485055 0.97065184493695 126.904 > 9 72 I 0.54930906101512 0.66449057485055 0.97065184493695 126.904 > 9 73 I 0.45069093898488 0.41449057485055 0.27934815506305 126.904 > 10 74 I 0.95069093898488 0.41449057485055 0.27934815506305 126.904 > 10 75 I 0.45069093898488 0.91449057485055 0.27934815506305 126.904 > 10 76 I 0.95069093898488 0.91449057485055 0.27934815506305 126.904 > 10 77 I 0.45069093898488 0.41449057485055 0.77934815506305 126.904 > 10 78 I 0.95069093898488 0.41449057485055 0.77934815506305 126.904 > 10 79 I 0.45069093898488 0.91449057485055 0.77934815506305 126.904 > 10 80 I 0.95069093898488 0.91449057485055 0.77934815506305 126.904 > 10 81 I 0.14366463941880 0.40507953317635 0.47189754505965 126.904 > 11 82 I 0.64366463941880 0.40507953317635 0.47189754505965 126.904 > 11 83 I 0.14366463941880 0.90507953317635 0.47189754505965 126.904 > 11 84 I 0.64366463941880 0.90507953317635 0.47189754505965 126.904 > 11 85 I 0.14366463941880 0.40507953317635 0.97189754505965 126.904 > 11 86 I 0.64366463941880 0.40507953317635 0.97189754505965 126.904 > 11 87 I 0.14366463941880 0.90507953317635 0.97189754505965 126.904 > 11 88 I 0.64366463941880 0.90507953317635 0.97189754505965 126.904 > 11 89 I 0.32621165443596 0.26450261616652 0.13386234734053 126.904 > 12 90 I 0.82621165443596 0.26450261616652 0.13386234734053 126.904 > 12 91 I 0.32621165443596 0.76450261616652 0.13386234734053 126.904 > 12 92 I 0.82621165443596 0.76450261616652 0.13386234734053 126.904 > 12 93 I 0.32621165443596 0.26450261616652 0.63386234734053 126.904 > 12 94 I 0.82621165443596 0.26450261616652 0.63386234734053 126.904 > 12 95 I 0.32621165443596 0.76450261616652 0.63386234734053 126.904 > 12 96 I 0.82621165443596 0.76450261616652 0.63386234734053 126.904 > 12 97 I 0.17378834556404 0.23549738383348 0.36613765265947 126.904 > 13 98 I 0.67378834556404 0.23549738383348 0.36613765265947 126.904 > 13 99 I 0.17378834556404 0.73549738383348 0.36613765265947 126.904 > 13 100 I 0.67378834556404 0.73549738383348 0.36613765265947 126.904 > 13 101 I 0.17378834556404 0.23549738383348 0.86613765265947 126.904 > 13 102 I 0.67378834556404 0.23549738383348 0.86613765265947 126.904 > 13 103 I 0.17378834556404 0.73549738383348 0.86613765265947 126.904 > 13 104 I 0.67378834556404 0.73549738383348 0.86613765265947 126.904 > 13 105 I 0.35633536058121 0.09492046682365 0.02810245494035 126.904 > 14 106 I 0.85633536058120 0.09492046682365 0.02810245494035 126.904 > 14 107 I 0.35633536058121 0.59492046682365 0.02810245494035 126.904 > 14 108 I 0.85633536058120 0.59492046682365 0.02810245494035 126.904 > 14 109 I 0.35633536058121 0.09492046682365 0.52810245494035 126.904 > 14 110 I 0.85633536058120 0.09492046682365 0.52810245494035 126.904 > 14 111 I 0.35633536058121 0.59492046682365 0.52810245494035 126.904 > 14 112 I 0.85633536058120 0.59492046682365 0.52810245494035 126.904 > 14 113 I 0.04930906101512 0.08550942514945 0.22065184493695 126.904 > 15 114 I 0.54930906101512 0.08550942514945 0.22065184493695 126.904 > 15 115 I 0.04930906101512 0.58550942514945 0.22065184493695 126.904 > 15 116 I 0.54930906101512 0.58550942514945 0.22065184493695 126.904 > 15 117 I 0.04930906101512 0.08550942514945 0.72065184493695 126.904 > 15 118 I 0.54930906101512 0.08550942514945 0.72065184493695 126.904 > 15 119 I 0.04930906101512 0.58550942514945 0.72065184493695 126.904 > 15 120 I 0.54930906101512 0.58550942514945 0.72065184493695 126.904 > 15 121 I 0.45069093898488 0.33550942514945 0.02934815506305 126.904 > 16 122 I 0.95069093898488 0.33550942514945 0.02934815506305 126.904 > 16 123 I 0.45069093898488 0.83550942514945 0.02934815506305 126.904 > 16 124 I 0.95069093898488 0.83550942514945 0.02934815506305 126.904 > 16 125 I 0.45069093898488 0.33550942514945 0.52934815506305 126.904 > 16 126 I 0.95069093898488 0.33550942514945 0.52934815506305 126.904 > 16 127 I 0.45069093898488 0.83550942514945 0.52934815506305 126.904 > 16 128 I 0.95069093898488 0.83550942514945 0.52934815506305 126.904 > 16 129 I 0.14366463941880 0.34492046682365 0.22189754505965 126.904 > 17 130 I 0.64366463941880 0.34492046682365 0.22189754505965 126.904 > 17 131 I 0.14366463941880 0.84492046682365 0.22189754505965 126.904 > 17 132 I 0.64366463941880 0.84492046682365 0.22189754505965 126.904 > 17 133 I 0.14366463941880 0.34492046682365 0.72189754505965 126.904 > 17 134 I 0.64366463941880 0.34492046682365 0.72189754505965 126.904 > 17 135 I 0.14366463941880 0.84492046682365 0.72189754505965 126.904 > 17 136 I 0.64366463941880 0.84492046682365 0.72189754505965 126.904 > 17 137 I 0.32621165443596 0.48549738383348 0.38386234734053 126.904 > 18 138 I 0.82621165443596 0.48549738383348 0.38386234734053 126.904 > 18 139 I 0.32621165443596 0.98549738383348 0.38386234734053 126.904 > 18 140 I 0.82621165443596 0.98549738383348 0.38386234734053 126.904 > 18 141 I 0.32621165443596 0.48549738383348 0.88386234734053 126.904 > 18 142 I 0.82621165443596 0.48549738383348 0.88386234734053 126.904 > 18 143 I 0.32621165443596 0.98549738383348 0.88386234734053 126.904 > 18 144 I 0.82621165443596 0.98549738383348 0.88386234734053 126.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2650383 0.0000000 0.0000874 0.0000000 4.3537471 0.0000000 0.0002997 0.0000000 4.3260748 -------------------------- Born effective charges -------------------------- 1 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 2 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 3 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 4 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 5 Ca 2.0543482 0.0052135 -0.0603149 -0.1370673 2.3259049 0.0663037 0.0836311 -0.0464112 2.1306736 6 Ca 2.0543482 -0.0052135 -0.0603149 0.1370673 2.3259049 -0.0663037 0.0836311 0.0464112 2.1306736 7 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 8 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 9 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 10 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 11 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 12 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 13 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 14 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 15 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 16 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 17 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 18 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.032 Solver_block: 200 / 560 - Time: 0.976 Solver_block: 300 / 560 - Time: 0.958 Solver_block: 400 / 560 - Time: 0.966 Solver_block: 500 / 560 - Time: 0.978 Solver_block: 560 / 560 - Time: 0.638 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.672 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3042 Number of blocks in projector: 3042 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: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 652 / 652 (1) 146 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3042, 2998), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (652, 643), data: False |-- (652, 6), data: (652, 15) @ (15, 6) |-- (152, 146), data: True |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), 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 2026-01-09 00:01:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:01:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.511352200116420 0.000000000000000 0.000000000000000 b 0.000000000000000 9.013338200000000 0.000000000000000 c -7.299509793886362 0.000000000000000 10.901298589616971 Atomic positions (fractional): 1 Ba 0.21130463338481 0.11453172377668 0.75454605666998 137.327 2 Ba 0.78869536661519 0.88546827622332 0.24545394333002 137.327 3 Ba 0.21130463338481 0.38546827622332 0.25454605666998 137.327 4 Ba 0.78869536661519 0.61453172377668 0.74545394333002 137.327 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 7 I 0.34757669112807 0.02900523233304 0.23227530531894 126.904 8 I 0.71267072116241 0.31015906635269 0.55620490988070 126.904 9 I 0.09861812203025 0.32898114970109 0.94130368987390 126.904 10 I 0.90138187796975 0.82898114970109 0.55869631012610 126.904 11 I 0.28732927883759 0.81015906635269 0.94379509011930 126.904 12 I 0.65242330887193 0.52900523233304 0.26772469468106 126.904 13 I 0.34757669112807 0.47099476766696 0.73227530531894 126.904 14 I 0.71267072116241 0.18984093364731 0.05620490988070 126.904 15 I 0.09861812203025 0.17101885029891 0.44130368987390 126.904 16 I 0.90138187796975 0.67101885029891 0.05869631012610 126.904 17 I 0.28732927883759 0.68984093364731 0.44379509011930 126.904 18 I 0.65242330887193 0.97099476766696 0.76772469468106 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.022704400232840 0.000000000000000 0.000000000000000 b 0.000000000000000 18.026676399999999 0.000000000000000 c -14.599019587772723 0.000000000000000 21.802597179233942 Atomic positions (fractional): 1 Ba 0.10565231669241 0.05726586188834 0.37727302833499 137.327 > 1 2 Ba 0.60565231669241 0.05726586188834 0.37727302833499 137.327 > 1 3 Ba 0.10565231669241 0.55726586188834 0.37727302833499 137.327 > 1 4 Ba 0.60565231669241 0.55726586188834 0.37727302833499 137.327 > 1 5 Ba 0.10565231669241 0.05726586188834 0.87727302833499 137.327 > 1 6 Ba 0.60565231669241 0.05726586188834 0.87727302833499 137.327 > 1 7 Ba 0.10565231669241 0.55726586188834 0.87727302833499 137.327 > 1 8 Ba 0.60565231669241 0.55726586188834 0.87727302833499 137.327 > 1 9 Ba 0.39434768330759 0.44273413811166 0.12272697166501 137.327 > 9 10 Ba 0.89434768330759 0.44273413811166 0.12272697166501 137.327 > 9 11 Ba 0.39434768330759 0.94273413811166 0.12272697166501 137.327 > 9 12 Ba 0.89434768330759 0.94273413811166 0.12272697166501 137.327 > 9 13 Ba 0.39434768330759 0.44273413811166 0.62272697166501 137.327 > 9 14 Ba 0.89434768330759 0.44273413811166 0.62272697166501 137.327 > 9 15 Ba 0.39434768330759 0.94273413811166 0.62272697166501 137.327 > 9 16 Ba 0.89434768330759 0.94273413811166 0.62272697166501 137.327 > 9 17 Ba 0.10565231669241 0.19273413811166 0.12727302833499 137.327 > 17 18 Ba 0.60565231669241 0.19273413811166 0.12727302833499 137.327 > 17 19 Ba 0.10565231669241 0.69273413811166 0.12727302833499 137.327 > 17 20 Ba 0.60565231669241 0.69273413811166 0.12727302833499 137.327 > 17 21 Ba 0.10565231669241 0.19273413811166 0.62727302833499 137.327 > 17 22 Ba 0.60565231669241 0.19273413811166 0.62727302833499 137.327 > 17 23 Ba 0.10565231669241 0.69273413811166 0.62727302833499 137.327 > 17 24 Ba 0.60565231669241 0.69273413811166 0.62727302833499 137.327 > 17 25 Ba 0.39434768330759 0.30726586188834 0.37272697166501 137.327 > 25 26 Ba 0.89434768330759 0.30726586188834 0.37272697166501 137.327 > 25 27 Ba 0.39434768330759 0.80726586188834 0.37272697166501 137.327 > 25 28 Ba 0.89434768330759 0.80726586188834 0.37272697166501 137.327 > 25 29 Ba 0.39434768330759 0.30726586188834 0.87272697166501 137.327 > 25 30 Ba 0.89434768330759 0.30726586188834 0.87272697166501 137.327 > 25 31 Ba 0.39434768330759 0.80726586188834 0.87272697166501 137.327 > 25 32 Ba 0.89434768330759 0.80726586188834 0.87272697166501 137.327 > 25 33 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 I 0.17378834556404 0.01450261616652 0.11613765265947 126.904 > 49 50 I 0.67378834556404 0.01450261616652 0.11613765265947 126.904 > 49 51 I 0.17378834556404 0.51450261616652 0.11613765265947 126.904 > 49 52 I 0.67378834556404 0.51450261616652 0.11613765265947 126.904 > 49 53 I 0.17378834556404 0.01450261616652 0.61613765265947 126.904 > 49 54 I 0.67378834556404 0.01450261616652 0.61613765265947 126.904 > 49 55 I 0.17378834556404 0.51450261616652 0.61613765265947 126.904 > 49 56 I 0.67378834556404 0.51450261616652 0.61613765265947 126.904 > 49 57 I 0.35633536058121 0.15507953317635 0.27810245494035 126.904 > 57 58 I 0.85633536058120 0.15507953317635 0.27810245494035 126.904 > 57 59 I 0.35633536058121 0.65507953317635 0.27810245494035 126.904 > 57 60 I 0.85633536058120 0.65507953317635 0.27810245494035 126.904 > 57 61 I 0.35633536058121 0.15507953317635 0.77810245494035 126.904 > 57 62 I 0.85633536058120 0.15507953317635 0.77810245494035 126.904 > 57 63 I 0.35633536058121 0.65507953317635 0.77810245494035 126.904 > 57 64 I 0.85633536058120 0.65507953317635 0.77810245494035 126.904 > 57 65 I 0.04930906101512 0.16449057485055 0.47065184493695 126.904 > 65 66 I 0.54930906101512 0.16449057485055 0.47065184493695 126.904 > 65 67 I 0.04930906101512 0.66449057485055 0.47065184493695 126.904 > 65 68 I 0.54930906101512 0.66449057485055 0.47065184493695 126.904 > 65 69 I 0.04930906101512 0.16449057485055 0.97065184493695 126.904 > 65 70 I 0.54930906101512 0.16449057485055 0.97065184493695 126.904 > 65 71 I 0.04930906101512 0.66449057485055 0.97065184493695 126.904 > 65 72 I 0.54930906101512 0.66449057485055 0.97065184493695 126.904 > 65 73 I 0.45069093898488 0.41449057485055 0.27934815506305 126.904 > 73 74 I 0.95069093898488 0.41449057485055 0.27934815506305 126.904 > 73 75 I 0.45069093898488 0.91449057485055 0.27934815506305 126.904 > 73 76 I 0.95069093898488 0.91449057485055 0.27934815506305 126.904 > 73 77 I 0.45069093898488 0.41449057485055 0.77934815506305 126.904 > 73 78 I 0.95069093898488 0.41449057485055 0.77934815506305 126.904 > 73 79 I 0.45069093898488 0.91449057485055 0.77934815506305 126.904 > 73 80 I 0.95069093898488 0.91449057485055 0.77934815506305 126.904 > 73 81 I 0.14366463941880 0.40507953317635 0.47189754505965 126.904 > 81 82 I 0.64366463941880 0.40507953317635 0.47189754505965 126.904 > 81 83 I 0.14366463941880 0.90507953317635 0.47189754505965 126.904 > 81 84 I 0.64366463941880 0.90507953317635 0.47189754505965 126.904 > 81 85 I 0.14366463941880 0.40507953317635 0.97189754505965 126.904 > 81 86 I 0.64366463941880 0.40507953317635 0.97189754505965 126.904 > 81 87 I 0.14366463941880 0.90507953317635 0.97189754505965 126.904 > 81 88 I 0.64366463941880 0.90507953317635 0.97189754505965 126.904 > 81 89 I 0.32621165443596 0.26450261616652 0.13386234734053 126.904 > 89 90 I 0.82621165443596 0.26450261616652 0.13386234734053 126.904 > 89 91 I 0.32621165443596 0.76450261616652 0.13386234734053 126.904 > 89 92 I 0.82621165443596 0.76450261616652 0.13386234734053 126.904 > 89 93 I 0.32621165443596 0.26450261616652 0.63386234734053 126.904 > 89 94 I 0.82621165443596 0.26450261616652 0.63386234734053 126.904 > 89 95 I 0.32621165443596 0.76450261616652 0.63386234734053 126.904 > 89 96 I 0.82621165443596 0.76450261616652 0.63386234734053 126.904 > 89 97 I 0.17378834556404 0.23549738383348 0.36613765265947 126.904 > 97 98 I 0.67378834556404 0.23549738383348 0.36613765265947 126.904 > 97 99 I 0.17378834556404 0.73549738383348 0.36613765265947 126.904 > 97 100 I 0.67378834556404 0.73549738383348 0.36613765265947 126.904 > 97 101 I 0.17378834556404 0.23549738383348 0.86613765265947 126.904 > 97 102 I 0.67378834556404 0.23549738383348 0.86613765265947 126.904 > 97 103 I 0.17378834556404 0.73549738383348 0.86613765265947 126.904 > 97 104 I 0.67378834556404 0.73549738383348 0.86613765265947 126.904 > 97 105 I 0.35633536058121 0.09492046682365 0.02810245494035 126.904 > 105 106 I 0.85633536058120 0.09492046682365 0.02810245494035 126.904 > 105 107 I 0.35633536058121 0.59492046682365 0.02810245494035 126.904 > 105 108 I 0.85633536058120 0.59492046682365 0.02810245494035 126.904 > 105 109 I 0.35633536058121 0.09492046682365 0.52810245494035 126.904 > 105 110 I 0.85633536058120 0.09492046682365 0.52810245494035 126.904 > 105 111 I 0.35633536058121 0.59492046682365 0.52810245494035 126.904 > 105 112 I 0.85633536058120 0.59492046682365 0.52810245494035 126.904 > 105 113 I 0.04930906101512 0.08550942514945 0.22065184493695 126.904 > 113 114 I 0.54930906101512 0.08550942514945 0.22065184493695 126.904 > 113 115 I 0.04930906101512 0.58550942514945 0.22065184493695 126.904 > 113 116 I 0.54930906101512 0.58550942514945 0.22065184493695 126.904 > 113 117 I 0.04930906101512 0.08550942514945 0.72065184493695 126.904 > 113 118 I 0.54930906101512 0.08550942514945 0.72065184493695 126.904 > 113 119 I 0.04930906101512 0.58550942514945 0.72065184493695 126.904 > 113 120 I 0.54930906101512 0.58550942514945 0.72065184493695 126.904 > 113 121 I 0.45069093898488 0.33550942514945 0.02934815506305 126.904 > 121 122 I 0.95069093898488 0.33550942514945 0.02934815506305 126.904 > 121 123 I 0.45069093898488 0.83550942514945 0.02934815506305 126.904 > 121 124 I 0.95069093898488 0.83550942514945 0.02934815506305 126.904 > 121 125 I 0.45069093898488 0.33550942514945 0.52934815506305 126.904 > 121 126 I 0.95069093898488 0.33550942514945 0.52934815506305 126.904 > 121 127 I 0.45069093898488 0.83550942514945 0.52934815506305 126.904 > 121 128 I 0.95069093898488 0.83550942514945 0.52934815506305 126.904 > 121 129 I 0.14366463941880 0.34492046682365 0.22189754505965 126.904 > 129 130 I 0.64366463941880 0.34492046682365 0.22189754505965 126.904 > 129 131 I 0.14366463941880 0.84492046682365 0.22189754505965 126.904 > 129 132 I 0.64366463941880 0.84492046682365 0.22189754505965 126.904 > 129 133 I 0.14366463941880 0.34492046682365 0.72189754505965 126.904 > 129 134 I 0.64366463941880 0.34492046682365 0.72189754505965 126.904 > 129 135 I 0.14366463941880 0.84492046682365 0.72189754505965 126.904 > 129 136 I 0.64366463941880 0.84492046682365 0.72189754505965 126.904 > 129 137 I 0.32621165443596 0.48549738383348 0.38386234734053 126.904 > 137 138 I 0.82621165443596 0.48549738383348 0.38386234734053 126.904 > 137 139 I 0.32621165443596 0.98549738383348 0.38386234734053 126.904 > 137 140 I 0.82621165443596 0.98549738383348 0.38386234734053 126.904 > 137 141 I 0.32621165443596 0.48549738383348 0.88386234734053 126.904 > 137 142 I 0.82621165443596 0.48549738383348 0.88386234734053 126.904 > 137 143 I 0.32621165443596 0.98549738383348 0.88386234734053 126.904 > 137 144 I 0.82621165443596 0.98549738383348 0.88386234734053 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2650383 0.0000000 0.0000874 0.0000000 4.3537471 0.0000000 0.0002997 0.0000000 4.3260748 -------------------------- Born effective charges -------------------------- 1 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 2 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 3 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 4 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 5 Ca 2.0543482 0.0052135 -0.0603149 -0.1370673 2.3259049 0.0663037 0.0836311 -0.0464112 2.1306736 6 Ca 2.0543482 -0.0052135 -0.0603149 0.1370673 2.3259049 -0.0663037 0.0836311 0.0464112 2.1306736 7 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 8 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 9 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 10 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 11 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 12 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 13 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 14 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 15 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 16 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 17 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 18 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 ---------------------------------------------------------------------------- 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 57, 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] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0056 0.0000 0.0083] [ 0.0056 0.0000 -0.0083] 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: -0.00000006 (xz) -0.00000006 (xz) 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 2026-01-09 00:01:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:02:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.511352200116420 0.000000000000000 0.000000000000000 b 0.000000000000000 9.013338200000000 0.000000000000000 c -7.299509793886362 0.000000000000000 10.901298589616971 Atomic positions (fractional): 1 Ba 0.21130463338481 0.11453172377668 0.75454605666998 137.327 2 Ba 0.78869536661519 0.88546827622332 0.24545394333002 137.327 3 Ba 0.21130463338481 0.38546827622332 0.25454605666998 137.327 4 Ba 0.78869536661519 0.61453172377668 0.74545394333002 137.327 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 7 I 0.34757669112807 0.02900523233304 0.23227530531894 126.904 8 I 0.71267072116241 0.31015906635269 0.55620490988070 126.904 9 I 0.09861812203025 0.32898114970109 0.94130368987390 126.904 10 I 0.90138187796975 0.82898114970109 0.55869631012610 126.904 11 I 0.28732927883759 0.81015906635269 0.94379509011930 126.904 12 I 0.65242330887193 0.52900523233304 0.26772469468106 126.904 13 I 0.34757669112807 0.47099476766696 0.73227530531894 126.904 14 I 0.71267072116241 0.18984093364731 0.05620490988070 126.904 15 I 0.09861812203025 0.17101885029891 0.44130368987390 126.904 16 I 0.90138187796975 0.67101885029891 0.05869631012610 126.904 17 I 0.28732927883759 0.68984093364731 0.44379509011930 126.904 18 I 0.65242330887193 0.97099476766696 0.76772469468106 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.022704400232840 0.000000000000000 0.000000000000000 b 0.000000000000000 18.026676399999999 0.000000000000000 c -14.599019587772723 0.000000000000000 21.802597179233942 Atomic positions (fractional): 1 Ba 0.10565231669241 0.05726586188834 0.37727302833499 137.327 > 1 2 Ba 0.60565231669241 0.05726586188834 0.37727302833499 137.327 > 1 3 Ba 0.10565231669241 0.55726586188834 0.37727302833499 137.327 > 1 4 Ba 0.60565231669241 0.55726586188834 0.37727302833499 137.327 > 1 5 Ba 0.10565231669241 0.05726586188834 0.87727302833499 137.327 > 1 6 Ba 0.60565231669241 0.05726586188834 0.87727302833499 137.327 > 1 7 Ba 0.10565231669241 0.55726586188834 0.87727302833499 137.327 > 1 8 Ba 0.60565231669241 0.55726586188834 0.87727302833499 137.327 > 1 9 Ba 0.39434768330759 0.44273413811166 0.12272697166501 137.327 > 9 10 Ba 0.89434768330759 0.44273413811166 0.12272697166501 137.327 > 9 11 Ba 0.39434768330759 0.94273413811166 0.12272697166501 137.327 > 9 12 Ba 0.89434768330759 0.94273413811166 0.12272697166501 137.327 > 9 13 Ba 0.39434768330759 0.44273413811166 0.62272697166501 137.327 > 9 14 Ba 0.89434768330759 0.44273413811166 0.62272697166501 137.327 > 9 15 Ba 0.39434768330759 0.94273413811166 0.62272697166501 137.327 > 9 16 Ba 0.89434768330759 0.94273413811166 0.62272697166501 137.327 > 9 17 Ba 0.10565231669241 0.19273413811166 0.12727302833499 137.327 > 17 18 Ba 0.60565231669241 0.19273413811166 0.12727302833499 137.327 > 17 19 Ba 0.10565231669241 0.69273413811166 0.12727302833499 137.327 > 17 20 Ba 0.60565231669241 0.69273413811166 0.12727302833499 137.327 > 17 21 Ba 0.10565231669241 0.19273413811166 0.62727302833499 137.327 > 17 22 Ba 0.60565231669241 0.19273413811166 0.62727302833499 137.327 > 17 23 Ba 0.10565231669241 0.69273413811166 0.62727302833499 137.327 > 17 24 Ba 0.60565231669241 0.69273413811166 0.62727302833499 137.327 > 17 25 Ba 0.39434768330759 0.30726586188834 0.37272697166501 137.327 > 25 26 Ba 0.89434768330759 0.30726586188834 0.37272697166501 137.327 > 25 27 Ba 0.39434768330759 0.80726586188834 0.37272697166501 137.327 > 25 28 Ba 0.89434768330759 0.80726586188834 0.37272697166501 137.327 > 25 29 Ba 0.39434768330759 0.30726586188834 0.87272697166501 137.327 > 25 30 Ba 0.89434768330759 0.30726586188834 0.87272697166501 137.327 > 25 31 Ba 0.39434768330759 0.80726586188834 0.87272697166501 137.327 > 25 32 Ba 0.89434768330759 0.80726586188834 0.87272697166501 137.327 > 25 33 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 I 0.17378834556404 0.01450261616652 0.11613765265947 126.904 > 49 50 I 0.67378834556404 0.01450261616652 0.11613765265947 126.904 > 49 51 I 0.17378834556404 0.51450261616652 0.11613765265947 126.904 > 49 52 I 0.67378834556404 0.51450261616652 0.11613765265947 126.904 > 49 53 I 0.17378834556404 0.01450261616652 0.61613765265947 126.904 > 49 54 I 0.67378834556404 0.01450261616652 0.61613765265947 126.904 > 49 55 I 0.17378834556404 0.51450261616652 0.61613765265947 126.904 > 49 56 I 0.67378834556404 0.51450261616652 0.61613765265947 126.904 > 49 57 I 0.35633536058121 0.15507953317635 0.27810245494035 126.904 > 57 58 I 0.85633536058120 0.15507953317635 0.27810245494035 126.904 > 57 59 I 0.35633536058121 0.65507953317635 0.27810245494035 126.904 > 57 60 I 0.85633536058120 0.65507953317635 0.27810245494035 126.904 > 57 61 I 0.35633536058121 0.15507953317635 0.77810245494035 126.904 > 57 62 I 0.85633536058120 0.15507953317635 0.77810245494035 126.904 > 57 63 I 0.35633536058121 0.65507953317635 0.77810245494035 126.904 > 57 64 I 0.85633536058120 0.65507953317635 0.77810245494035 126.904 > 57 65 I 0.04930906101512 0.16449057485055 0.47065184493695 126.904 > 65 66 I 0.54930906101512 0.16449057485055 0.47065184493695 126.904 > 65 67 I 0.04930906101512 0.66449057485055 0.47065184493695 126.904 > 65 68 I 0.54930906101512 0.66449057485055 0.47065184493695 126.904 > 65 69 I 0.04930906101512 0.16449057485055 0.97065184493695 126.904 > 65 70 I 0.54930906101512 0.16449057485055 0.97065184493695 126.904 > 65 71 I 0.04930906101512 0.66449057485055 0.97065184493695 126.904 > 65 72 I 0.54930906101512 0.66449057485055 0.97065184493695 126.904 > 65 73 I 0.45069093898488 0.41449057485055 0.27934815506305 126.904 > 73 74 I 0.95069093898488 0.41449057485055 0.27934815506305 126.904 > 73 75 I 0.45069093898488 0.91449057485055 0.27934815506305 126.904 > 73 76 I 0.95069093898488 0.91449057485055 0.27934815506305 126.904 > 73 77 I 0.45069093898488 0.41449057485055 0.77934815506305 126.904 > 73 78 I 0.95069093898488 0.41449057485055 0.77934815506305 126.904 > 73 79 I 0.45069093898488 0.91449057485055 0.77934815506305 126.904 > 73 80 I 0.95069093898488 0.91449057485055 0.77934815506305 126.904 > 73 81 I 0.14366463941880 0.40507953317635 0.47189754505965 126.904 > 81 82 I 0.64366463941880 0.40507953317635 0.47189754505965 126.904 > 81 83 I 0.14366463941880 0.90507953317635 0.47189754505965 126.904 > 81 84 I 0.64366463941880 0.90507953317635 0.47189754505965 126.904 > 81 85 I 0.14366463941880 0.40507953317635 0.97189754505965 126.904 > 81 86 I 0.64366463941880 0.40507953317635 0.97189754505965 126.904 > 81 87 I 0.14366463941880 0.90507953317635 0.97189754505965 126.904 > 81 88 I 0.64366463941880 0.90507953317635 0.97189754505965 126.904 > 81 89 I 0.32621165443596 0.26450261616652 0.13386234734053 126.904 > 89 90 I 0.82621165443596 0.26450261616652 0.13386234734053 126.904 > 89 91 I 0.32621165443596 0.76450261616652 0.13386234734053 126.904 > 89 92 I 0.82621165443596 0.76450261616652 0.13386234734053 126.904 > 89 93 I 0.32621165443596 0.26450261616652 0.63386234734053 126.904 > 89 94 I 0.82621165443596 0.26450261616652 0.63386234734053 126.904 > 89 95 I 0.32621165443596 0.76450261616652 0.63386234734053 126.904 > 89 96 I 0.82621165443596 0.76450261616652 0.63386234734053 126.904 > 89 97 I 0.17378834556404 0.23549738383348 0.36613765265947 126.904 > 97 98 I 0.67378834556404 0.23549738383348 0.36613765265947 126.904 > 97 99 I 0.17378834556404 0.73549738383348 0.36613765265947 126.904 > 97 100 I 0.67378834556404 0.73549738383348 0.36613765265947 126.904 > 97 101 I 0.17378834556404 0.23549738383348 0.86613765265947 126.904 > 97 102 I 0.67378834556404 0.23549738383348 0.86613765265947 126.904 > 97 103 I 0.17378834556404 0.73549738383348 0.86613765265947 126.904 > 97 104 I 0.67378834556404 0.73549738383348 0.86613765265947 126.904 > 97 105 I 0.35633536058121 0.09492046682365 0.02810245494035 126.904 > 105 106 I 0.85633536058120 0.09492046682365 0.02810245494035 126.904 > 105 107 I 0.35633536058121 0.59492046682365 0.02810245494035 126.904 > 105 108 I 0.85633536058120 0.59492046682365 0.02810245494035 126.904 > 105 109 I 0.35633536058121 0.09492046682365 0.52810245494035 126.904 > 105 110 I 0.85633536058120 0.09492046682365 0.52810245494035 126.904 > 105 111 I 0.35633536058121 0.59492046682365 0.52810245494035 126.904 > 105 112 I 0.85633536058120 0.59492046682365 0.52810245494035 126.904 > 105 113 I 0.04930906101512 0.08550942514945 0.22065184493695 126.904 > 113 114 I 0.54930906101512 0.08550942514945 0.22065184493695 126.904 > 113 115 I 0.04930906101512 0.58550942514945 0.22065184493695 126.904 > 113 116 I 0.54930906101512 0.58550942514945 0.22065184493695 126.904 > 113 117 I 0.04930906101512 0.08550942514945 0.72065184493695 126.904 > 113 118 I 0.54930906101512 0.08550942514945 0.72065184493695 126.904 > 113 119 I 0.04930906101512 0.58550942514945 0.72065184493695 126.904 > 113 120 I 0.54930906101512 0.58550942514945 0.72065184493695 126.904 > 113 121 I 0.45069093898488 0.33550942514945 0.02934815506305 126.904 > 121 122 I 0.95069093898488 0.33550942514945 0.02934815506305 126.904 > 121 123 I 0.45069093898488 0.83550942514945 0.02934815506305 126.904 > 121 124 I 0.95069093898488 0.83550942514945 0.02934815506305 126.904 > 121 125 I 0.45069093898488 0.33550942514945 0.52934815506305 126.904 > 121 126 I 0.95069093898488 0.33550942514945 0.52934815506305 126.904 > 121 127 I 0.45069093898488 0.83550942514945 0.52934815506305 126.904 > 121 128 I 0.95069093898488 0.83550942514945 0.52934815506305 126.904 > 121 129 I 0.14366463941880 0.34492046682365 0.22189754505965 126.904 > 129 130 I 0.64366463941880 0.34492046682365 0.22189754505965 126.904 > 129 131 I 0.14366463941880 0.84492046682365 0.22189754505965 126.904 > 129 132 I 0.64366463941880 0.84492046682365 0.22189754505965 126.904 > 129 133 I 0.14366463941880 0.34492046682365 0.72189754505965 126.904 > 129 134 I 0.64366463941880 0.34492046682365 0.72189754505965 126.904 > 129 135 I 0.14366463941880 0.84492046682365 0.72189754505965 126.904 > 129 136 I 0.64366463941880 0.84492046682365 0.72189754505965 126.904 > 129 137 I 0.32621165443596 0.48549738383348 0.38386234734053 126.904 > 137 138 I 0.82621165443596 0.48549738383348 0.38386234734053 126.904 > 137 139 I 0.32621165443596 0.98549738383348 0.38386234734053 126.904 > 137 140 I 0.82621165443596 0.98549738383348 0.38386234734053 126.904 > 137 141 I 0.32621165443596 0.48549738383348 0.88386234734053 126.904 > 137 142 I 0.82621165443596 0.48549738383348 0.88386234734053 126.904 > 137 143 I 0.32621165443596 0.98549738383348 0.88386234734053 126.904 > 137 144 I 0.82621165443596 0.98549738383348 0.88386234734053 126.904 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2650383 0.0000000 0.0000874 0.0000000 4.3537471 0.0000000 0.0002997 0.0000000 4.3260748 -------------------------- Born effective charges -------------------------- 1 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 2 Ba 2.6450183 0.0207520 0.0953473 -0.1132123 2.8593206 0.0779611 0.0271357 0.1589398 2.7145094 3 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 4 Ba 2.6450183 -0.0207520 0.0953473 0.1132123 2.8593206 -0.0779611 0.0271357 -0.1589398 2.7145094 5 Ca 2.0543482 0.0052135 -0.0603149 -0.1370673 2.3259049 0.0663037 0.0836311 -0.0464112 2.1306736 6 Ca 2.0543482 -0.0052135 -0.0603149 0.1370673 2.3259049 -0.0663037 0.0836311 0.0464112 2.1306736 7 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 8 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 9 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 10 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 11 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 12 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 13 I -1.4115199 -0.3536959 0.1681493 -0.3771295 -1.2237794 -0.0746657 0.1937072 -0.0788471 -1.1176108 14 I -0.9879928 -0.1056640 -0.3897286 -0.0795213 -1.6630353 0.1627576 -0.3892239 0.1591198 -1.3455945 15 I -1.2726797 -0.1504647 0.1563894 -0.1216830 -1.1354584 0.0442368 0.1265655 0.0569226 -1.3166409 16 I -1.2726797 0.1504647 0.1563894 0.1216830 -1.1354584 -0.0442368 0.1265655 -0.0569226 -1.3166409 17 I -0.9879928 0.1056640 -0.3897286 0.0795213 -1.6630353 -0.1627576 -0.3892239 -0.1591198 -1.3455945 18 I -1.4115199 0.3536959 0.1681493 0.3771295 -1.2237794 0.0746657 0.1937072 0.0788471 -1.1176108 ---------------------------------------------------------------------------- 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 6 5 ] 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: 0.46, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 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 0.919 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 10.708 0.000 4.401) 11.577 0.294 ( 10.794 0.000 9.201) 14.183 0.459 ( 14.723 0.000 16.611) 22.196 0.858 ( -5.083 0.000 -2.559) 5.691 0.929 ( -3.768 0.000 -5.242) 6.456 1.008 ( -7.388 0.000 -3.667) 8.248 1.033 ( 1.129 0.000 1.148) 1.610 1.068 ( -0.472 0.000 -2.352) 2.399 1.216 ( 0.314 0.000 3.185) 3.200 1.263 ( 6.195 0.000 0.868) 6.255 1.359 ( -4.289 0.000 -5.980) 7.360 1.408 ( -0.848 0.000 -2.283) 2.436 1.423 ( -0.467 0.000 -0.511) 0.692 1.467 ( -2.354 0.000 3.866) 4.526 1.469 ( -2.451 0.000 -0.134) 2.454 1.578 ( -0.027 0.000 -3.183) 3.183 1.615 ( 0.344 0.000 -2.241) 2.267 1.625 ( 2.487 0.000 -0.189) 2.494 1.696 ( -0.532 0.000 1.428) 1.524 1.730 ( -0.843 0.000 -2.637) 2.769 1.756 ( 1.460 0.000 0.582) 1.571 1.765 ( -1.367 0.000 -0.431) 1.433 1.823 ( 2.157 0.000 1.427) 2.586 1.862 ( -1.737 0.000 1.696) 2.427 1.914 ( -1.249 0.000 0.136) 1.256 2.012 ( 4.311 0.000 2.133) 4.810 2.055 ( 0.844 0.000 -2.985) 3.102 2.065 ( -0.510 0.000 1.147) 1.255 2.169 ( 6.923 0.000 -6.876) 9.757 2.196 ( -1.946 0.000 -0.169) 1.953 2.265 ( 3.215 0.000 0.335) 3.232 2.344 ( -1.056 0.000 -0.051) 1.057 2.374 ( 0.792 0.000 0.374) 0.876 2.448 ( -2.089 0.000 2.075) 2.945 2.526 ( 0.511 0.000 0.919) 1.051 2.550 ( -2.916 0.000 2.406) 3.780 2.586 ( 0.735 0.000 0.191) 0.760 2.587 ( -3.103 0.000 -0.552) 3.151 2.612 ( -2.139 0.000 5.163) 5.589 2.630 ( -0.102 0.000 -0.652) 0.660 2.705 ( 1.943 0.000 1.355) 2.369 2.852 ( 0.602 0.000 -0.192) 0.632 2.905 ( -0.234 0.000 -1.899) 1.914 2.986 ( -1.337 0.000 -1.981) 2.391 3.074 ( -0.117 0.000 2.041) 2.044 3.088 ( 1.410 0.000 -0.146) 1.417 3.129 ( -1.563 0.000 -1.048) 1.882 3.296 ( -3.145 0.000 1.208) 3.369 5.200 ( 0.135 0.000 -1.126) 1.134 5.286 ( -0.367 0.000 -0.917) 0.988 5.625 ( 2.556 0.000 1.343) 2.888 5.650 ( 7.535 0.000 -11.775) 13.980 6.171 ( -0.675 0.000 1.206) 1.382 6.296 ( -7.976 0.000 9.244) 12.210 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 6.647 0.000 3.827) 7.670 0.549 ( 7.317 0.000 7.932) 10.791 0.767 ( -3.522 0.000 0.110) 3.524 0.775 ( -5.514 0.000 -6.354) 8.413 0.812 ( 6.321 0.000 11.372) 13.011 0.849 ( -5.745 0.000 -2.450) 6.245 1.025 ( -0.909 0.000 -2.439) 2.603 1.075 ( 2.899 0.000 -2.191) 3.633 1.226 ( -3.421 0.000 2.438) 4.200 1.236 ( -2.202 0.000 -2.561) 3.377 1.363 ( 4.923 0.000 -1.241) 5.077 1.387 ( 1.217 0.000 -0.745) 1.427 1.390 ( -1.485 0.000 -1.456) 2.079 1.403 ( -1.530 0.000 -3.113) 3.469 1.473 ( 0.983 0.000 -0.339) 1.040 1.531 ( -4.017 0.000 -2.798) 4.895 1.607 ( -0.753 0.000 0.704) 1.030 1.622 ( 0.534 0.000 -2.703) 2.755 1.692 ( 0.561 0.000 -0.732) 0.922 1.726 ( 2.226 0.000 0.093) 2.228 1.764 ( 1.661 0.000 0.197) 1.673 1.796 ( -1.004 0.000 2.322) 2.529 1.841 ( 0.618 0.000 -1.248) 1.393 1.847 ( -0.889 0.000 0.176) 0.906 1.887 ( -1.392 0.000 1.229) 1.857 2.033 ( -0.186 0.000 -2.841) 2.847 2.093 ( 0.628 0.000 2.790) 2.860 2.105 ( 3.007 0.000 0.551) 3.057 2.154 ( -1.240 0.000 0.573) 1.366 2.214 ( 3.065 0.000 -1.800) 3.554 2.309 ( 0.569 0.000 0.839) 1.014 2.344 ( 1.089 0.000 0.114) 1.095 2.399 ( 2.268 0.000 -0.003) 2.268 2.411 ( -4.620 0.000 1.519) 4.863 2.496 ( -1.140 0.000 -1.086) 1.574 2.503 ( -3.654 0.000 -1.820) 4.082 2.532 ( -1.256 0.000 0.743) 1.459 2.631 ( 0.195 0.000 0.541) 0.575 2.647 ( 2.658 0.000 0.531) 2.711 2.653 ( 1.168 0.000 2.311) 2.589 2.755 ( 1.712 0.000 2.343) 2.902 2.846 ( -0.765 0.000 -2.072) 2.209 2.890 ( 0.176 0.000 0.915) 0.932 2.919 ( -3.852 0.000 -2.200) 4.436 3.069 ( -0.912 0.000 -0.068) 0.914 3.107 ( 1.295 0.000 -0.757) 1.500 3.126 ( 1.172 0.000 0.631) 1.331 3.239 ( -3.824 0.000 -0.838) 3.915 5.186 ( 0.087 0.000 -1.697) 1.700 5.265 ( -0.837 0.000 -0.858) 1.198 5.642 ( 3.182 0.000 -5.641) 6.476 5.700 ( 3.664 0.000 2.106) 4.226 6.174 ( -1.043 0.000 1.811) 2.090 6.261 ( -4.234 0.000 3.070) 5.230 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.826 0.000 2.765) 2.886 0.619 ( -3.260 0.000 -0.578) 3.311 0.655 ( -2.571 0.000 -1.632) 3.045 0.747 ( -0.546 0.000 1.916) 1.993 0.865 ( 7.340 0.000 1.734) 7.542 0.872 ( -1.357 0.000 -2.936) 3.235 1.015 ( -1.079 0.000 4.394) 4.524 1.023 ( -5.098 0.000 -1.789) 5.403 1.206 ( 0.511 0.000 -3.073) 3.115 1.210 ( -2.348 0.000 -2.254) 3.254 1.341 ( -1.550 0.000 -0.213) 1.565 1.392 ( 5.027 0.000 -0.581) 5.061 1.407 ( 3.820 0.000 -2.315) 4.467 1.439 ( 0.974 0.000 2.141) 2.352 1.444 ( -1.219 0.000 -1.293) 1.777 1.507 ( 0.498 0.000 0.072) 0.503 1.576 ( -1.422 0.000 -4.509) 4.728 1.602 ( -0.700 0.000 3.717) 3.782 1.694 ( -0.015 0.000 -0.302) 0.303 1.751 ( -3.356 0.000 -1.749) 3.785 1.766 ( 1.279 0.000 1.141) 1.714 1.803 ( 2.431 0.000 -0.450) 2.473 1.819 ( -1.592 0.000 -0.554) 1.685 1.868 ( 2.078 0.000 3.171) 3.791 1.946 ( 4.849 0.000 0.884) 4.928 1.977 ( -2.817 0.000 -0.585) 2.877 2.088 ( -3.073 0.000 -1.292) 3.334 2.102 ( -0.577 0.000 -1.590) 1.691 2.190 ( 1.543 0.000 1.089) 1.889 2.232 ( 0.124 0.000 -1.057) 1.065 2.292 ( -2.857 0.000 2.267) 3.647 2.360 ( 0.093 0.000 -0.116) 0.149 2.388 ( 1.310 0.000 1.371) 1.896 2.442 ( 1.073 0.000 -0.139) 1.082 2.462 ( 1.977 0.000 -0.863) 2.157 2.483 ( -0.470 0.000 0.873) 0.991 2.524 ( -1.051 0.000 0.838) 1.344 2.614 ( -2.784 0.000 -1.024) 2.966 2.668 ( 0.602 0.000 -0.454) 0.754 2.693 ( 1.890 0.000 0.254) 1.907 2.794 ( -2.414 0.000 -1.560) 2.874 2.798 ( 0.597 0.000 -0.682) 0.906 2.846 ( -1.703 0.000 0.765) 1.867 2.929 ( 2.416 0.000 1.762) 2.990 3.066 ( 0.339 0.000 -0.100) 0.353 3.105 ( -0.396 0.000 -1.922) 1.963 3.154 ( 1.032 0.000 0.641) 1.215 3.162 ( -3.341 0.000 -0.703) 3.414 5.169 ( 0.006 0.000 -1.286) 1.286 5.244 ( -0.654 0.000 -0.554) 0.857 5.632 ( 1.303 0.000 -2.669) 2.970 5.777 ( 2.577 0.000 1.639) 3.054 6.176 ( -0.819 0.000 1.339) 1.569 6.231 ( -1.991 0.000 1.056) 2.254 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 0.000 0.000) 0.000 0.577 ( -0.000 0.000 0.000) 0.000 0.634 ( 0.000 0.000 -0.000) 0.000 0.776 ( 0.000 0.000 -0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 -0.000) 0.000 1.367 ( -0.000 0.000 0.000) 0.000 1.412 ( -0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 -0.000) 0.000 1.492 ( -0.000 0.000 0.000) 0.000 1.514 ( -0.000 0.000 -0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 -0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 -0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.003 ( -0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 -0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.510 ( -0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 -0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/84) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 14.071 0.000) 14.071 0.277 ( 0.000 14.765 0.000) 14.765 0.433 ( 0.000 22.465 0.000) 22.465 0.885 ( 0.000 -1.537 0.000) 1.537 0.957 ( 0.000 -2.819 0.000) 2.819 1.077 ( 0.000 -1.538 0.000) 1.538 1.093 ( 0.000 5.241 0.000) 5.241 1.120 ( 0.000 -0.711 0.000) 0.711 1.167 ( 0.000 -0.775 0.000) 0.775 1.202 ( 0.000 1.525 0.000) 1.525 1.353 ( 0.000 -6.774 0.000) 6.774 1.402 ( 0.000 -3.862 0.000) 3.862 1.404 ( 0.000 -0.833 0.000) 0.833 1.439 ( 0.000 -3.060 0.000) 3.060 1.512 ( 0.000 -1.942 0.000) 1.942 1.561 ( 0.000 2.491 0.000) 2.491 1.592 ( 0.000 -5.088 0.000) 5.088 1.669 ( 0.000 2.755 0.000) 2.755 1.674 ( 0.000 -0.843 0.000) 0.843 1.707 ( 0.000 0.460 0.000) 0.460 1.712 ( 0.000 -5.444 0.000) 5.444 1.732 ( 0.000 -1.675 0.000) 1.675 1.744 ( 0.000 -1.240 0.000) 1.240 1.930 ( 0.000 2.806 0.000) 2.806 1.943 ( 0.000 3.907 0.000) 3.907 2.023 ( 0.000 -5.837 0.000) 5.837 2.028 ( 0.000 1.560 0.000) 1.560 2.054 ( 0.000 1.891 0.000) 1.891 2.078 ( 0.000 2.196 0.000) 2.196 2.220 ( 0.000 0.371 0.000) 0.371 2.235 ( 0.000 0.537 0.000) 0.537 2.350 ( 0.000 -0.759 0.000) 0.759 2.368 ( 0.000 -5.484 0.000) 5.484 2.391 ( 0.000 2.634 0.000) 2.634 2.457 ( 0.000 -1.578 0.000) 1.578 2.515 ( 0.000 2.440 0.000) 2.440 2.558 ( 0.000 -1.773 0.000) 1.773 2.574 ( 0.000 -4.878 0.000) 4.878 2.593 ( 0.000 -1.098 0.000) 1.098 2.655 ( 0.000 1.622 0.000) 1.622 2.671 ( 0.000 -0.427 0.000) 0.427 2.734 ( 0.000 0.692 0.000) 0.692 2.856 ( 0.000 0.943 0.000) 0.943 3.009 ( 0.000 -1.971 0.000) 1.971 3.021 ( 0.000 -3.210 0.000) 3.210 3.070 ( 0.000 -0.449 0.000) 0.449 3.229 ( 0.000 6.206 0.000) 6.206 3.577 ( 0.000 -1.777 0.000) 1.777 5.142 ( 0.000 2.436 0.000) 2.436 5.354 ( 0.000 -1.333 0.000) 1.333 5.608 ( 0.000 1.789 0.000) 1.789 5.828 ( 0.000 -2.061 0.000) 2.061 6.192 ( 0.000 0.110 0.000) 0.110 6.231 ( 0.000 -0.476 0.000) 0.476 ======================= Grid point 10 (7/84) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 4.700 6.456 7.710) 11.100 0.357 ( 8.473 9.658 0.955) 12.883 0.658 ( 9.610 14.538 11.095) 20.659 0.829 ( -4.529 -1.113 -1.043) 4.779 0.930 ( -3.394 -1.317 -3.535) 5.075 1.004 ( -1.888 -1.158 -4.374) 4.903 1.020 ( -7.204 -0.189 0.555) 7.227 1.089 ( 0.663 2.316 -2.248) 3.295 1.219 ( 0.122 -0.338 0.224) 0.424 1.254 ( 5.103 -1.469 0.821) 5.373 1.319 ( -2.795 -3.946 -4.008) 6.281 1.360 ( -1.290 -3.308 -2.853) 4.555 1.397 ( -2.310 -5.009 2.536) 6.071 1.422 ( 0.007 -0.921 3.114) 3.248 1.501 ( -2.327 1.379 -0.683) 2.789 1.581 ( 0.645 -0.478 -0.144) 0.816 1.609 ( 1.388 -2.802 0.505) 3.167 1.636 ( 0.421 2.093 -0.853) 2.299 1.647 ( -2.345 -4.355 -3.416) 6.011 1.689 ( 0.620 0.737 1.101) 1.463 1.738 ( -0.589 -2.561 1.264) 2.916 1.749 ( 1.638 -1.858 -0.468) 2.521 1.820 ( 3.087 0.690 1.005) 3.319 1.898 ( -1.899 2.240 -0.239) 2.947 1.950 ( -0.469 2.158 -0.459) 2.256 1.990 ( -1.986 -6.466 -0.972) 6.834 2.026 ( -1.869 1.088 1.891) 2.873 2.068 ( 5.568 1.960 -1.583) 6.112 2.160 ( 5.445 0.629 -0.257) 5.487 2.243 ( 0.880 0.904 0.739) 1.462 2.254 ( 1.635 0.990 0.110) 1.915 2.335 ( -0.569 -0.712 -0.324) 0.967 2.364 ( 0.084 -2.282 0.195) 2.291 2.423 ( 0.720 -4.743 2.251) 5.299 2.465 ( -0.726 0.297 1.982) 2.132 2.521 ( -2.043 -2.327 -0.607) 3.155 2.556 ( -0.944 -2.167 -0.484) 2.413 2.591 ( -1.213 -1.680 -0.009) 2.072 2.617 ( 0.438 0.370 -0.273) 0.636 2.628 ( 2.084 1.145 3.485) 4.219 2.709 ( 1.513 -0.026 1.022) 1.826 2.782 ( 4.446 -4.774 0.420) 6.537 2.862 ( 0.647 1.035 0.055) 1.222 2.976 ( -1.926 -1.638 -2.972) 3.902 3.026 ( 1.060 -2.843 1.036) 3.207 3.092 ( 0.009 0.080 2.110) 2.111 3.203 ( -1.948 5.876 -1.473) 6.363 3.449 ( -7.697 5.585 -3.269) 10.057 5.178 ( 1.911 0.609 0.731) 2.135 5.329 ( -1.125 0.795 -2.096) 2.508 5.612 ( 1.826 1.006 -1.045) 2.332 5.727 ( 1.041 3.086 -8.204) 8.827 6.178 ( -0.904 0.623 1.025) 1.502 6.264 ( -4.558 -2.322 7.103) 8.753 ======================= Grid point 11 (8/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 3.924 2.638 5.767) 7.457 0.549 ( 8.817 2.089 5.884) 10.804 0.751 ( -3.190 -0.488 -0.558) 3.275 0.790 ( -4.744 -0.252 -3.829) 6.102 0.833 ( -5.926 1.383 -0.736) 6.130 0.890 ( 1.165 3.671 2.341) 4.507 1.020 ( 0.054 0.354 0.783) 0.861 1.073 ( 1.708 -0.681 -2.760) 3.316 1.205 ( -2.578 -1.765 0.883) 3.246 1.222 ( 1.323 -1.334 -2.857) 3.419 1.312 ( 0.860 -4.221 -1.900) 4.708 1.358 ( -2.165 -0.981 -2.132) 3.193 1.389 ( 2.060 -1.731 2.107) 3.417 1.423 ( -2.658 -0.145 -0.085) 2.663 1.477 ( 1.120 -0.212 0.356) 1.194 1.527 ( -3.213 -2.497 -2.300) 4.674 1.571 ( -0.336 0.298 -1.144) 1.229 1.639 ( 0.755 1.682 -0.352) 1.877 1.680 ( 1.520 -2.344 -0.331) 2.814 1.734 ( 0.882 1.613 -0.725) 1.976 1.740 ( 0.516 -1.317 3.238) 3.534 1.746 ( 0.273 -3.447 -0.206) 3.464 1.859 ( 0.016 3.095 0.547) 3.143 1.873 ( 1.046 1.913 0.166) 2.186 1.906 ( -2.294 -1.264 -1.395) 2.968 1.962 ( -1.180 -5.013 -0.225) 5.155 2.041 ( 1.235 -0.768 0.848) 1.684 2.153 ( 3.776 1.834 -0.423) 4.219 2.200 ( -0.860 3.500 0.781) 3.688 2.259 ( 0.909 -1.295 -0.423) 1.638 2.276 ( -0.073 0.055 0.859) 0.863 2.344 ( 1.937 0.270 0.086) 1.958 2.380 ( 2.219 -1.664 -0.521) 2.822 2.428 ( -2.701 0.355 -0.111) 2.727 2.465 ( -0.350 -3.179 0.918) 3.327 2.494 ( -1.211 1.379 0.132) 1.840 2.529 ( -0.958 -2.158 0.693) 2.460 2.590 ( 1.359 -1.617 1.582) 2.640 2.634 ( 0.579 -0.188 -0.223) 0.648 2.663 ( 0.574 -0.638 -0.191) 0.879 2.738 ( 0.626 -1.532 0.785) 1.832 2.846 ( 1.131 -2.468 0.982) 2.887 2.875 ( 1.254 0.708 -0.018) 1.440 2.921 ( -0.885 0.523 -1.973) 2.225 3.059 ( 1.573 -3.427 0.709) 3.837 3.095 ( -2.241 2.567 0.919) 3.529 3.154 ( -0.683 2.361 -1.608) 2.937 3.305 ( -6.003 4.375 -2.582) 7.864 5.199 ( 0.597 1.551 -0.646) 1.783 5.288 ( -1.075 1.606 -1.408) 2.391 5.638 ( 3.014 0.170 -3.138) 4.354 5.713 ( 2.539 0.842 -0.336) 2.696 6.177 ( -1.283 0.332 1.860) 2.284 6.247 ( -3.730 -1.339 3.026) 4.987 ======================= Grid point 12 (9/84) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.316 1.007 3.272) 3.438 0.633 ( -3.688 0.903 1.313) 4.017 0.666 ( -2.229 1.546 -4.105) 4.920 0.743 ( -0.839 -0.265 2.891) 3.022 0.851 ( 3.858 -0.930 0.946) 4.080 0.856 ( 2.436 -1.187 -3.585) 4.494 1.029 ( -0.483 1.448 2.086) 2.585 1.048 ( -3.875 2.299 0.878) 4.591 1.197 ( -0.400 -0.850 -0.462) 1.047 1.217 ( -0.704 0.055 -3.298) 3.373 1.284 ( -0.941 -6.372 -2.341) 6.853 1.327 ( 2.288 -3.603 -1.181) 4.428 1.382 ( 0.378 -2.225 0.202) 2.266 1.421 ( -0.236 -3.102 -3.006) 4.326 1.474 ( -0.104 0.285 3.265) 3.279 1.546 ( 1.907 4.306 -0.104) 4.710 1.562 ( -1.143 -0.526 2.666) 2.948 1.619 ( -0.638 1.438 -1.852) 2.430 1.666 ( -1.067 -2.535 -1.130) 2.974 1.714 ( -0.210 -0.356 -1.553) 1.607 1.769 ( 1.346 -0.825 -0.067) 1.580 1.798 ( -0.105 -1.099 2.335) 2.583 1.841 ( -1.427 -1.495 2.797) 3.478 1.894 ( 1.406 3.661 -0.383) 3.940 1.934 ( -0.268 -1.713 -0.582) 1.829 1.943 ( 4.954 0.372 -0.011) 4.968 2.064 ( 0.811 -2.162 -0.543) 2.372 2.135 ( -3.395 3.316 -0.060) 4.746 2.197 ( -0.492 2.206 -0.684) 2.362 2.237 ( -3.092 -1.083 -0.965) 3.415 2.292 ( 0.974 -3.477 1.482) 3.903 2.374 ( -0.260 -0.650 1.010) 1.229 2.396 ( 1.611 3.888 -0.111) 4.210 2.429 ( 2.203 -1.008 0.447) 2.463 2.467 ( -0.264 0.861 -0.022) 0.901 2.487 ( 0.171 -0.482 0.790) 0.941 2.532 ( -0.182 0.560 0.744) 0.949 2.602 ( -1.085 -1.204 -2.370) 2.871 2.639 ( 1.767 -1.295 0.033) 2.191 2.690 ( 1.403 -0.442 1.220) 1.911 2.743 ( -0.980 -2.802 0.684) 3.047 2.845 ( -0.209 1.790 0.369) 1.839 2.885 ( -1.413 3.491 -1.545) 4.071 2.912 ( 1.601 -1.520 0.699) 2.316 3.064 ( -0.426 0.997 -0.671) 1.275 3.092 ( 1.578 -2.424 -0.001) 2.892 3.140 ( -0.663 -0.592 -0.149) 0.901 3.189 ( -4.607 1.904 -1.862) 5.321 5.193 ( 0.084 2.376 -0.962) 2.565 5.264 ( -0.662 1.766 -0.431) 1.934 5.641 ( 1.347 1.041 -2.183) 2.769 5.769 ( 2.385 -0.848 1.260) 2.828 6.175 ( -0.989 -0.035 1.276) 1.614 6.220 ( -1.972 -1.046 1.077) 2.478 ======================= Grid point 13 (10/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 0.168 0.000) 0.168 0.598 ( -0.000 1.634 0.000) 1.634 0.634 ( 0.000 0.413 -0.000) 0.413 0.776 ( 0.000 -3.054 -0.000) 3.054 0.784 ( -0.000 0.938 0.000) 0.938 0.958 ( -0.000 4.205 0.000) 4.205 1.004 ( -0.000 -1.972 -0.000) 1.972 1.092 ( -0.000 3.048 -0.000) 3.048 1.133 ( 0.000 -0.506 0.000) 0.506 1.152 ( 0.000 0.844 -0.000) 0.844 1.314 ( 0.000 -7.185 -0.000) 7.185 1.354 ( -0.000 -2.681 0.000) 2.681 1.359 ( 0.000 -4.765 -0.000) 4.765 1.408 ( 0.000 -4.208 0.000) 4.208 1.488 ( 0.000 0.548 0.000) 0.548 1.555 ( 0.000 8.467 -0.000) 8.467 1.570 ( -0.000 -2.562 0.000) 2.562 1.610 ( 0.000 -4.139 0.000) 4.139 1.651 ( -0.000 2.617 0.000) 2.617 1.702 ( 0.000 -1.170 -0.000) 1.170 1.767 ( 0.000 -1.640 0.000) 1.640 1.807 ( -0.000 0.491 -0.000) 0.491 1.871 ( 0.000 -2.057 0.000) 2.057 1.908 ( 0.000 -3.026 0.000) 3.026 1.912 ( 0.000 4.030 -0.000) 4.030 2.026 ( -0.000 0.802 -0.000) 0.802 2.064 ( 0.000 -0.765 -0.000) 0.765 2.087 ( 0.000 5.411 -0.000) 5.411 2.177 ( 0.000 -1.561 0.000) 1.561 2.186 ( 0.000 1.405 -0.000) 1.405 2.321 ( 0.000 -4.574 0.000) 4.574 2.384 ( 0.000 -1.282 0.000) 1.282 2.420 ( -0.000 3.249 0.000) 3.249 2.426 ( 0.000 -0.148 -0.000) 0.148 2.481 ( 0.000 0.370 0.000) 0.370 2.498 ( 0.000 -1.436 0.000) 1.436 2.532 ( -0.000 1.878 0.000) 1.878 2.579 ( 0.000 1.839 0.000) 1.839 2.649 ( 0.000 -0.401 0.000) 0.401 2.713 ( -0.000 -2.067 0.000) 2.067 2.730 ( 0.000 0.119 0.000) 0.119 2.852 ( 0.000 0.839 0.000) 0.839 2.861 ( -0.000 4.015 0.000) 4.015 2.932 ( 0.000 -3.124 0.000) 3.124 3.062 ( 0.000 0.312 0.000) 0.312 3.099 ( 0.000 0.668 0.000) 0.668 3.131 ( 0.000 0.141 0.000) 0.141 3.139 ( 0.000 -2.791 0.000) 2.791 5.187 ( 0.000 2.581 0.000) 2.581 5.256 ( 0.000 1.914 0.000) 1.914 5.640 ( 0.000 1.348 0.000) 1.348 5.798 ( 0.000 -1.160 0.000) 1.160 6.174 ( 0.000 -0.231 0.000) 0.231 6.209 ( 0.000 -1.060 0.000) 1.060 ======================= Grid point 18 (11/84) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.000 12.684 0.000) 12.684 0.541 ( 0.000 13.629 0.000) 13.629 0.784 ( 0.000 11.175 0.000) 11.175 0.882 ( 0.000 -4.807 0.000) 4.807 0.896 ( 0.000 2.945 0.000) 2.945 1.025 ( 0.000 -0.204 0.000) 0.204 1.131 ( 0.000 -1.654 0.000) 1.654 1.149 ( 0.000 -0.150 0.000) 0.150 1.191 ( 0.000 3.996 0.000) 3.996 1.194 ( 0.000 -4.757 0.000) 4.757 1.222 ( 0.000 -1.715 0.000) 1.715 1.340 ( 0.000 -2.093 0.000) 2.093 1.349 ( 0.000 -4.621 0.000) 4.621 1.381 ( 0.000 -4.023 0.000) 4.023 1.458 ( 0.000 -2.370 0.000) 2.370 1.569 ( 0.000 -5.973 0.000) 5.973 1.580 ( 0.000 2.418 0.000) 2.418 1.622 ( 0.000 -0.048 0.000) 0.048 1.645 ( 0.000 -2.935 0.000) 2.935 1.670 ( 0.000 1.264 0.000) 1.264 1.702 ( 0.000 -1.566 0.000) 1.566 1.745 ( 0.000 4.200 0.000) 4.200 1.780 ( 0.000 2.422 0.000) 2.422 1.887 ( 0.000 -4.259 0.000) 4.259 1.928 ( 0.000 -5.727 0.000) 5.727 1.985 ( 0.000 -2.273 0.000) 2.273 2.023 ( 0.000 2.492 0.000) 2.492 2.096 ( 0.000 1.298 0.000) 1.298 2.184 ( 0.000 5.220 0.000) 5.220 2.200 ( 0.000 -2.870 0.000) 2.870 2.235 ( 0.000 0.360 0.000) 0.360 2.305 ( 0.000 0.407 0.000) 0.407 2.355 ( 0.000 2.008 0.000) 2.008 2.385 ( 0.000 -5.407 0.000) 5.407 2.466 ( 0.000 5.196 0.000) 5.196 2.497 ( 0.000 -4.289 0.000) 4.289 2.505 ( 0.000 -2.676 0.000) 2.676 2.565 ( 0.000 2.514 0.000) 2.514 2.588 ( 0.000 0.522 0.000) 0.522 2.648 ( 0.000 -2.255 0.000) 2.255 2.669 ( 0.000 -0.194 0.000) 0.194 2.719 ( 0.000 -2.705 0.000) 2.705 2.882 ( 0.000 1.699 0.000) 1.699 2.946 ( 0.000 -2.953 0.000) 2.953 3.008 ( 0.000 0.648 0.000) 0.648 3.056 ( 0.000 -1.139 0.000) 1.139 3.347 ( 0.000 6.191 0.000) 6.191 3.529 ( 0.000 -3.433 0.000) 3.433 5.199 ( 0.000 3.416 0.000) 3.416 5.317 ( 0.000 -2.548 0.000) 2.548 5.654 ( 0.000 2.988 0.000) 2.988 5.777 ( 0.000 -3.226 0.000) 3.226 6.196 ( 0.000 0.380 0.000) 0.380 6.219 ( 0.000 -0.724 0.000) 0.724 ======================= Grid point 19 (12/84) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -1.888 11.671 1.773) 11.955 0.560 ( 4.442 11.463 -1.707) 12.411 0.825 ( 0.537 0.300 -2.589) 2.661 0.839 ( -6.633 -1.052 1.592) 6.902 0.891 ( 2.452 -1.170 -0.640) 2.791 1.005 ( -1.751 5.112 3.991) 6.717 1.038 ( -6.456 0.065 -4.053) 7.624 1.114 ( -0.700 -2.413 -6.963) 7.403 1.182 ( 2.063 -0.030 -0.496) 2.122 1.215 ( -2.295 -2.221 -0.108) 3.196 1.276 ( -1.886 -5.421 4.310) 7.178 1.283 ( 1.596 0.219 0.547) 1.701 1.312 ( 0.150 -1.777 -1.521) 2.343 1.423 ( -0.089 0.049 5.678) 5.679 1.495 ( -5.101 -1.442 -0.981) 5.391 1.553 ( 3.450 -1.101 1.683) 3.993 1.573 ( -4.175 -3.386 0.331) 5.385 1.605 ( 0.378 1.233 -1.501) 1.978 1.646 ( 1.360 -4.503 1.507) 4.940 1.674 ( -0.298 0.824 -0.719) 1.134 1.736 ( 3.086 0.723 -1.744) 3.617 1.752 ( 1.947 3.718 0.958) 4.305 1.811 ( 2.797 -1.952 0.270) 3.422 1.882 ( -3.233 -3.028 1.700) 4.744 1.921 ( -0.308 -1.032 1.119) 1.553 1.991 ( -0.491 1.034 -1.290) 1.725 2.043 ( 4.589 -0.944 -2.296) 5.217 2.085 ( -1.301 1.924 1.547) 2.790 2.156 ( -1.650 -4.523 0.435) 4.834 2.226 ( 3.515 2.650 0.154) 4.405 2.279 ( 0.704 -3.873 0.006) 3.937 2.294 ( 0.681 2.050 -0.684) 2.266 2.356 ( 0.951 1.512 -0.443) 1.841 2.400 ( 2.125 -0.538 -0.653) 2.287 2.461 ( -1.997 -2.588 -0.333) 3.286 2.489 ( 1.348 1.742 0.084) 2.204 2.529 ( -0.158 -2.138 2.508) 3.299 2.573 ( -0.537 1.767 -0.363) 1.882 2.619 ( 1.259 -0.657 -1.568) 2.115 2.637 ( 2.179 -0.149 2.430) 3.267 2.691 ( 0.792 -1.989 0.566) 2.214 2.709 ( 0.205 -3.785 -0.943) 3.906 2.888 ( 0.482 1.580 0.298) 1.679 2.942 ( 0.619 -1.635 -0.938) 1.985 3.009 ( -0.273 0.875 0.623) 1.109 3.079 ( 0.166 -1.492 2.691) 3.082 3.316 ( -2.729 6.036 -1.419) 6.775 3.475 ( -4.602 -1.561 -2.079) 5.286 5.215 ( 1.300 2.755 0.437) 3.077 5.313 ( 0.337 -1.933 -1.284) 2.345 5.650 ( 0.602 2.660 -1.151) 2.960 5.739 ( -0.008 -1.159 -4.351) 4.503 6.191 ( -1.238 0.759 1.438) 2.044 6.229 ( -2.512 -1.489 4.156) 5.079 ======================= Grid point 20 (13/84) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.141 4.703 6.612) 8.115 0.640 ( 5.846 6.041 0.100) 8.407 0.735 ( -5.829 -2.633 1.280) 6.523 0.774 ( -0.452 0.655 -3.835) 3.916 0.881 ( -6.566 2.056 -1.534) 7.049 0.918 ( 0.803 1.575 -3.304) 3.747 1.017 ( -0.285 -4.976 -5.394) 7.344 1.058 ( 0.217 2.243 4.809) 5.310 1.150 ( -0.736 -4.343 -3.153) 5.418 1.215 ( 0.289 0.336 -1.366) 1.436 1.238 ( -0.426 -3.590 0.826) 3.708 1.296 ( -1.858 -6.221 -0.156) 6.495 1.363 ( -2.989 1.476 0.225) 3.342 1.433 ( 0.987 1.122 4.934) 5.155 1.454 ( -3.501 -1.784 2.132) 4.471 1.479 ( -2.568 -1.574 -1.740) 3.479 1.589 ( 0.865 1.898 -0.478) 2.140 1.630 ( 1.058 -1.848 -0.784) 2.269 1.667 ( 0.627 -1.583 2.590) 3.099 1.706 ( 1.907 -2.473 1.237) 3.359 1.756 ( 1.979 3.901 -1.877) 4.760 1.800 ( 0.636 5.607 1.545) 5.851 1.832 ( -2.075 -3.831 1.059) 4.484 1.871 ( 2.474 -0.805 -0.746) 2.707 1.919 ( 0.599 2.313 0.457) 2.433 1.950 ( -1.419 2.928 -0.013) 3.253 2.077 ( -1.075 3.421 0.676) 3.649 2.124 ( 4.874 -4.350 -1.168) 6.637 2.158 ( -0.574 -8.872 2.424) 9.215 2.241 ( -0.289 -1.716 -1.209) 2.119 2.283 ( -0.447 2.025 0.015) 2.074 2.329 ( 3.977 0.334 -1.241) 4.179 2.377 ( 1.341 -0.103 0.488) 1.431 2.412 ( -0.618 -2.843 -1.040) 3.090 2.454 ( 2.047 2.912 1.038) 3.708 2.508 ( 0.167 0.553 -0.290) 0.647 2.543 ( -1.365 2.237 0.553) 2.678 2.550 ( 0.257 -2.263 1.717) 2.852 2.613 ( 0.288 -1.562 -2.741) 3.168 2.669 ( 1.016 1.274 0.588) 1.732 2.701 ( 0.049 -2.489 0.359) 2.515 2.772 ( 4.094 -4.232 2.488) 6.392 2.903 ( 0.699 1.550 0.393) 1.746 2.947 ( 0.940 1.182 -1.095) 1.865 3.013 ( -0.058 -0.551 0.863) 1.025 3.103 ( -0.779 -1.740 2.292) 2.982 3.230 ( -4.260 5.224 -3.019) 7.386 3.350 ( -6.204 0.192 -3.413) 7.083 5.238 ( 0.839 2.365 0.044) 2.510 5.301 ( -0.187 -0.399 -0.997) 1.091 5.657 ( 2.032 1.800 -1.607) 3.155 5.717 ( 1.551 -0.527 -1.536) 2.246 6.186 ( -1.810 0.604 2.032) 2.787 6.220 ( -2.984 -1.331 2.746) 4.268 ======================= Grid point 21 (14/84) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -2.162 1.187 3.651) 4.406 0.633 ( -3.343 -1.437 0.212) 3.645 0.704 ( -3.647 2.253 -2.845) 5.145 0.745 ( -1.646 0.482 1.959) 2.604 0.844 ( 0.514 1.337 -6.317) 6.478 0.874 ( 5.807 3.290 2.689) 7.196 1.035 ( 3.649 -2.431 0.389) 4.403 1.100 ( -2.157 2.709 1.968) 3.983 1.125 ( 0.363 -8.210 -1.257) 8.314 1.178 ( -1.288 -0.242 0.368) 1.361 1.216 ( -0.676 -1.053 -1.076) 1.650 1.281 ( 0.518 -2.644 -0.331) 2.714 1.334 ( -0.744 -1.299 -1.354) 2.018 1.377 ( -3.302 -1.093 -1.448) 3.767 1.463 ( -0.929 -2.874 1.393) 3.326 1.489 ( -0.794 -3.120 2.751) 4.234 1.589 ( -0.789 -0.250 -1.631) 1.829 1.628 ( 0.730 -0.827 0.567) 1.240 1.684 ( -1.097 -0.332 1.131) 1.610 1.734 ( 0.193 -1.541 0.311) 1.584 1.762 ( 0.810 3.427 -1.486) 3.822 1.790 ( -1.680 2.793 -0.323) 3.275 1.821 ( -0.046 0.962 1.975) 2.197 1.909 ( 1.216 2.682 0.044) 2.945 1.972 ( 3.362 3.003 1.927) 4.903 1.983 ( 3.705 2.109 0.732) 4.326 2.064 ( -0.021 1.119 0.235) 1.144 2.155 ( -1.811 -2.943 0.212) 3.462 2.167 ( 1.516 -4.924 -0.420) 5.169 2.222 ( -1.217 -1.898 -0.818) 2.399 2.261 ( -1.410 1.624 -0.544) 2.219 2.336 ( -1.322 -0.985 -0.263) 1.670 2.406 ( 1.002 -1.370 -0.345) 1.732 2.416 ( 1.587 -2.670 -0.136) 3.109 2.486 ( 0.878 1.790 -0.077) 1.995 2.504 ( 0.791 2.293 0.266) 2.440 2.550 ( 0.398 0.710 0.533) 0.973 2.589 ( 1.832 -0.674 -0.069) 1.953 2.615 ( 2.335 -1.197 1.875) 3.225 2.685 ( -0.650 -1.999 0.505) 2.162 2.708 ( 0.364 1.983 0.885) 2.201 2.843 ( 1.545 -3.087 0.993) 3.592 2.914 ( 0.391 1.995 -0.036) 2.034 2.940 ( -0.112 3.104 -1.180) 3.323 3.031 ( 1.203 -2.797 0.552) 3.094 3.103 ( -1.507 -2.556 0.944) 3.113 3.128 ( -3.047 3.624 -2.958) 5.583 3.214 ( -5.013 0.312 -2.994) 5.847 5.243 ( 0.182 2.668 -0.370) 2.700 5.290 ( -0.340 0.625 -0.139) 0.725 5.671 ( 1.412 2.109 -1.190) 2.803 5.747 ( 1.946 -1.519 0.443) 2.508 6.176 ( -1.370 0.169 1.170) 1.809 6.199 ( -1.924 -1.094 1.097) 2.470 ======================= Grid point 22 (15/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 0.810 0.000) 0.810 0.608 ( 0.000 -0.888 0.000) 0.888 0.654 ( -0.000 1.564 -0.000) 1.564 0.723 ( 0.000 -2.437 0.000) 2.437 0.818 ( -0.000 3.181 -0.000) 3.181 0.986 ( -0.000 0.883 0.000) 0.883 1.047 ( 0.000 1.234 0.000) 1.234 1.074 ( 0.000 -2.600 0.000) 2.600 1.141 ( -0.000 -3.937 -0.000) 3.937 1.168 ( 0.000 4.800 0.000) 4.800 1.213 ( 0.000 -0.340 -0.000) 0.340 1.302 ( -0.000 -3.671 -0.000) 3.671 1.313 ( -0.000 -4.502 -0.000) 4.502 1.320 ( 0.000 0.316 0.000) 0.316 1.474 ( 0.000 -2.835 0.000) 2.835 1.479 ( -0.000 -6.159 -0.000) 6.159 1.560 ( 0.000 0.057 0.000) 0.057 1.649 ( 0.000 -2.779 0.000) 2.779 1.681 ( 0.000 0.785 -0.000) 0.785 1.743 ( 0.000 7.162 0.000) 7.162 1.748 ( -0.000 -1.322 -0.000) 1.322 1.771 ( -0.000 -2.311 -0.000) 2.311 1.837 ( 0.000 1.834 0.000) 1.834 1.925 ( 0.000 4.748 -0.000) 4.748 1.999 ( -0.000 3.629 -0.000) 3.629 2.037 ( 0.000 0.621 0.000) 0.621 2.096 ( -0.000 2.851 -0.000) 2.851 2.119 ( 0.000 -2.884 0.000) 2.884 2.177 ( -0.000 -5.199 0.000) 5.199 2.191 ( 0.000 0.830 -0.000) 0.830 2.245 ( 0.000 0.070 -0.000) 0.070 2.319 ( -0.000 -1.205 0.000) 1.205 2.400 ( 0.000 -2.172 0.000) 2.172 2.437 ( 0.000 -3.788 0.000) 3.788 2.505 ( -0.000 2.563 -0.000) 2.563 2.509 ( 0.000 2.114 0.000) 2.114 2.560 ( -0.000 1.135 0.000) 1.135 2.604 ( 0.000 0.920 -0.000) 0.920 2.663 ( -0.000 -1.051 0.000) 1.051 2.676 ( 0.000 -2.044 0.000) 2.044 2.721 ( 0.000 1.785 0.000) 1.785 2.851 ( -0.000 -1.253 -0.000) 1.253 2.917 ( 0.000 1.693 0.000) 1.693 2.930 ( 0.000 3.098 -0.000) 3.098 3.058 ( 0.000 -2.688 0.000) 2.688 3.068 ( -0.000 -2.882 -0.000) 2.882 3.099 ( 0.000 0.961 -0.000) 0.961 3.148 ( -0.000 0.471 0.000) 0.471 5.242 ( 0.000 2.865 0.000) 2.865 5.286 ( 0.000 0.905 -0.000) 0.905 5.677 ( 0.000 2.513 0.000) 2.513 5.768 ( 0.000 -1.986 0.000) 1.986 6.171 ( 0.000 -0.069 0.000) 0.069 6.188 ( 0.000 -1.073 0.000) 1.073 ======================= Grid point 27 (16/84) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 -9.579 0.000) 9.579 0.724 ( 0.000 9.579 0.000) 9.579 0.765 ( 0.000 -9.896 0.000) 9.896 0.765 ( 0.000 9.896 0.000) 9.896 0.996 ( 0.000 -7.767 0.000) 7.767 0.996 ( 0.000 7.767 0.000) 7.767 1.154 ( 0.000 -0.475 0.000) 0.475 1.154 ( 0.000 0.475 0.000) 0.475 1.183 ( 0.000 -8.325 0.000) 8.325 1.183 ( 0.000 8.325 0.000) 8.325 1.267 ( 0.000 -4.573 0.000) 4.573 1.267 ( 0.000 4.573 0.000) 4.573 1.306 ( 0.000 -0.576 0.000) 0.576 1.306 ( 0.000 0.576 0.000) 0.576 1.470 ( 0.000 -3.417 0.000) 3.417 1.470 ( 0.000 3.417 0.000) 3.417 1.614 ( 0.000 -0.117 0.000) 0.117 1.614 ( 0.000 0.117 0.000) 0.117 1.637 ( 0.000 -2.943 0.000) 2.943 1.637 ( 0.000 2.943 0.000) 2.943 1.769 ( 0.000 -5.238 0.000) 5.238 1.769 ( 0.000 5.238 0.000) 5.238 1.821 ( 0.000 -3.355 0.000) 3.355 1.821 ( 0.000 3.355 0.000) 3.355 1.892 ( 0.000 -4.916 0.000) 4.916 1.892 ( 0.000 4.916 0.000) 4.916 2.071 ( 0.000 -2.518 0.000) 2.518 2.071 ( 0.000 2.518 0.000) 2.518 2.212 ( 0.000 -2.118 0.000) 2.118 2.212 ( 0.000 2.118 0.000) 2.118 2.277 ( 0.000 -5.051 0.000) 5.051 2.277 ( 0.000 5.051 0.000) 5.051 2.363 ( 0.000 -3.343 0.000) 3.343 2.363 ( 0.000 3.343 0.000) 3.343 2.457 ( 0.000 -2.024 0.000) 2.024 2.457 ( 0.000 2.024 0.000) 2.024 2.571 ( 0.000 -4.593 0.000) 4.593 2.571 ( 0.000 4.593 0.000) 4.593 2.602 ( 0.000 -0.743 0.000) 0.743 2.602 ( 0.000 0.743 0.000) 0.743 2.666 ( 0.000 -1.127 0.000) 1.127 2.666 ( 0.000 1.127 0.000) 1.127 2.911 ( 0.000 -1.420 0.000) 1.420 2.911 ( 0.000 1.420 0.000) 1.420 3.030 ( 0.000 -1.497 0.000) 1.497 3.030 ( 0.000 1.497 0.000) 1.497 3.451 ( 0.000 -4.959 0.000) 4.959 3.451 ( 0.000 4.959 0.000) 4.959 5.262 ( 0.000 -3.317 0.000) 3.317 5.262 ( 0.000 3.317 0.000) 3.317 5.714 ( 0.000 -3.449 0.000) 3.449 5.714 ( 0.000 3.449 0.000) 3.449 6.206 ( 0.000 -0.663 0.000) 0.663 6.206 ( 0.000 0.663 0.000) 0.663 ======================= Grid point 29 (17/84) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -3.012 -7.376 -0.695) 7.998 0.676 ( -3.012 7.376 -0.695) 7.998 0.779 ( 0.439 -6.358 -1.300) 6.504 0.779 ( 0.439 6.358 -1.300) 6.504 0.934 ( -0.882 -6.250 -4.373) 7.679 0.934 ( -0.882 6.250 -4.373) 7.679 1.115 ( -2.618 -4.860 -0.861) 5.587 1.115 ( -2.618 4.860 -0.861) 5.587 1.158 ( -3.833 -3.891 0.030) 5.463 1.158 ( -3.833 3.891 0.030) 5.462 1.265 ( -0.799 -1.970 -0.518) 2.188 1.265 ( -0.799 1.970 -0.518) 2.188 1.373 ( 2.141 -5.752 6.080) 8.640 1.373 ( 2.141 5.752 6.080) 8.640 1.504 ( -1.339 -2.713 0.128) 3.028 1.504 ( -1.339 2.713 0.128) 3.028 1.567 ( 0.616 -2.766 1.882) 3.402 1.567 ( 0.616 2.766 1.882) 3.402 1.658 ( -1.084 -2.430 -0.797) 2.778 1.658 ( -1.084 2.430 -0.797) 2.778 1.760 ( 1.493 -1.491 0.064) 2.111 1.760 ( 1.493 1.491 0.064) 2.111 1.836 ( 1.717 -3.237 -0.075) 3.664 1.836 ( 1.717 3.237 -0.075) 3.664 1.932 ( 2.485 -4.189 1.679) 5.152 1.932 ( 2.485 4.189 1.679) 5.152 2.056 ( -0.575 -1.903 -2.181) 2.951 2.056 ( -0.575 1.903 -2.181) 2.951 2.191 ( -2.597 -4.713 0.788) 5.438 2.191 ( -2.597 4.713 0.788) 5.438 2.308 ( 3.738 -3.873 -0.600) 5.416 2.308 ( 3.738 3.873 -0.600) 5.416 2.356 ( -0.067 -3.588 -1.187) 3.780 2.356 ( -0.067 3.588 -1.187) 3.780 2.475 ( 0.798 -3.268 1.872) 3.849 2.475 ( 0.798 3.268 1.872) 3.849 2.567 ( 0.251 -4.531 -2.501) 5.182 2.567 ( 0.251 4.531 -2.501) 5.182 2.621 ( 1.654 -2.144 0.963) 2.874 2.621 ( 1.654 2.144 0.963) 2.874 2.663 ( -0.099 -0.422 0.567) 0.714 2.663 ( -0.099 0.422 0.567) 0.714 2.916 ( 0.554 -1.406 0.172) 1.521 2.916 ( 0.554 1.406 0.172) 1.521 3.042 ( -0.080 -2.252 1.687) 2.815 3.042 ( -0.080 2.252 1.687) 2.815 3.416 ( -3.255 -4.533 -1.434) 5.762 3.416 ( -3.255 4.533 -1.434) 5.762 5.268 ( 0.865 -2.805 -0.365) 2.958 5.268 ( 0.865 2.805 -0.365) 2.958 5.701 ( 0.267 -2.673 -2.063) 3.387 5.701 ( 0.267 2.673 -2.063) 3.387 6.207 ( -1.704 -0.986 2.446) 3.140 6.207 ( -1.704 0.986 2.446) 3.140 ======================= Grid point 31 (18/84) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -4.057 -5.229 2.615) 7.116 0.631 ( -4.057 5.229 2.615) 7.116 0.767 ( 1.838 -3.200 -2.201) 4.297 0.767 ( 1.838 3.200 -2.201) 4.297 0.903 ( 0.336 -3.027 -1.642) 3.460 0.903 ( 0.336 3.027 -1.642) 3.460 1.026 ( -2.190 -5.857 -5.241) 8.159 1.026 ( -2.190 5.857 -5.241) 8.159 1.141 ( -1.969 -4.650 3.980) 6.430 1.141 ( -1.969 4.650 3.980) 6.430 1.234 ( -0.531 -1.269 -1.868) 2.320 1.234 ( -0.531 1.269 -1.868) 2.320 1.408 ( -3.589 -2.904 1.432) 4.834 1.408 ( -3.589 2.904 1.432) 4.834 1.459 ( -2.354 -1.341 2.064) 3.405 1.459 ( -2.354 1.341 2.064) 3.405 1.616 ( 0.034 -0.274 0.060) 0.282 1.616 ( 0.034 0.274 0.060) 0.282 1.659 ( 1.879 -1.672 1.651) 3.009 1.659 ( 1.879 1.672 1.651) 3.009 1.788 ( 0.504 -1.007 0.202) 1.144 1.788 ( 0.504 1.007 0.202) 1.144 1.890 ( 3.187 -1.231 2.407) 4.179 1.890 ( 3.187 1.231 2.407) 4.179 1.981 ( 1.354 -6.985 -0.204) 7.118 1.981 ( 1.354 6.985 -0.204) 7.118 2.028 ( 1.437 -5.360 -1.451) 5.736 2.028 ( 1.437 5.360 -1.451) 5.736 2.161 ( -2.109 -5.089 1.355) 5.673 2.161 ( -2.109 5.089 1.355) 5.673 2.333 ( -0.934 -3.466 0.230) 3.597 2.333 ( -0.934 3.466 0.230) 3.597 2.375 ( 4.424 -2.264 -2.510) 5.568 2.375 ( 4.424 2.264 -2.510) 5.568 2.503 ( -0.255 -2.216 1.321) 2.593 2.503 ( -0.255 2.216 1.321) 2.593 2.537 ( 0.655 -2.240 -2.214) 3.217 2.537 ( 0.655 2.240 -2.214) 3.217 2.641 ( -0.382 -3.508 0.939) 3.651 2.641 ( -0.382 3.508 0.939) 3.651 2.707 ( 3.169 -2.647 1.675) 4.456 2.707 ( 3.169 2.647 1.675) 4.456 2.933 ( 1.081 -1.693 0.258) 2.025 2.933 ( 1.081 1.693 0.258) 2.025 3.052 ( -0.926 -3.304 1.306) 3.671 3.052 ( -0.926 3.304 1.306) 3.671 3.316 ( -5.287 -3.561 -3.146) 7.108 3.316 ( -5.287 3.561 -3.146) 7.108 5.278 ( 0.614 -1.854 -0.226) 1.966 5.278 ( 0.614 1.854 -0.226) 1.966 5.694 ( 1.456 -1.830 -1.443) 2.748 5.694 ( 1.456 1.830 -1.443) 2.748 6.200 ( -2.383 -0.918 2.348) 3.469 6.200 ( -2.383 0.918 2.348) 3.469 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.134 -1.972 2.150) 4.282 0.595 ( -3.134 1.972 2.150) 4.282 0.739 ( -3.450 -1.290 -1.862) 4.127 0.739 ( -3.450 1.290 -1.862) 4.127 0.915 ( 3.450 -4.471 -3.989) 6.914 0.915 ( 3.450 4.471 -3.989) 6.914 0.990 ( 1.369 -4.811 2.876) 5.769 0.990 ( 1.369 4.811 2.876) 5.769 1.156 ( 0.462 -3.182 0.416) 3.242 1.156 ( 0.462 3.182 0.416) 3.242 1.231 ( 0.791 -3.088 1.042) 3.354 1.231 ( 0.791 3.088 1.042) 3.354 1.347 ( -3.717 -2.270 -0.369) 4.371 1.347 ( -3.717 2.270 -0.369) 4.371 1.441 ( -1.422 -1.496 -0.447) 2.112 1.441 ( -1.422 1.496 -0.447) 2.112 1.603 ( -1.474 -1.438 0.531) 2.127 1.603 ( -1.474 1.438 0.531) 2.127 1.692 ( -0.052 -1.664 1.549) 2.274 1.692 ( -0.052 1.664 1.549) 2.274 1.783 ( -0.177 -1.199 -1.268) 1.754 1.783 ( -0.177 1.199 -1.268) 1.754 1.955 ( 1.642 -5.867 2.879) 6.738 1.955 ( 1.642 5.867 2.879) 6.738 2.011 ( 1.966 -3.597 0.237) 4.106 2.011 ( 1.966 3.597 0.237) 4.106 2.049 ( 1.634 -4.925 -1.427) 5.382 2.049 ( 1.634 4.925 -1.427) 5.382 2.151 ( -0.834 -3.429 0.920) 3.647 2.151 ( -0.834 3.429 0.920) 3.647 2.323 ( -0.475 -3.168 0.392) 3.227 2.323 ( -0.475 3.168 0.392) 3.227 2.382 ( 0.440 -1.009 -2.734) 2.947 2.382 ( 0.440 1.009 -2.734) 2.947 2.522 ( 0.639 -1.348 1.479) 2.101 2.522 ( 0.639 1.348 1.479) 2.101 2.552 ( 2.447 -0.574 0.101) 2.516 2.552 ( 2.447 0.574 0.101) 2.516 2.643 ( -0.448 -2.458 0.796) 2.622 2.643 ( -0.448 2.458 0.796) 2.622 2.772 ( 2.079 -4.097 1.176) 4.743 2.772 ( 2.079 4.097 1.176) 4.743 2.954 ( 1.139 -2.087 0.009) 2.377 2.954 ( 1.139 2.087 0.009) 2.377 3.038 ( -1.661 -3.620 0.046) 3.983 3.038 ( -1.661 3.620 0.046) 3.983 3.193 ( -4.360 -2.591 -3.054) 5.920 3.193 ( -4.360 2.591 -3.054) 5.920 5.282 ( 0.079 -1.383 -0.037) 1.386 5.282 ( 0.079 1.383 -0.037) 1.386 5.712 ( 1.571 -2.158 -0.338) 2.691 5.712 ( 1.571 2.158 -0.338) 2.691 6.183 ( -1.734 -0.599 1.112) 2.146 6.183 ( -1.734 0.599 1.112) 2.146 ======================= Grid point 35 (20/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -1.474 -0.000) 1.474 0.581 ( 0.000 1.474 0.000) 1.474 0.685 ( 0.000 -1.777 0.000) 1.777 0.685 ( 0.000 1.777 0.000) 1.777 0.915 ( 0.000 -7.244 0.000) 7.244 0.915 ( 0.000 7.244 0.000) 7.244 1.044 ( 0.000 -4.966 -0.000) 4.966 1.044 ( 0.000 4.966 0.000) 4.966 1.174 ( 0.000 -5.672 -0.000) 5.672 1.174 ( 0.000 5.672 0.000) 5.672 1.241 ( 0.000 -1.930 -0.000) 1.930 1.241 ( 0.000 1.930 0.000) 1.930 1.309 ( 0.000 -3.566 0.000) 3.566 1.309 ( 0.000 3.566 0.000) 3.566 1.415 ( 0.000 -1.735 0.000) 1.735 1.415 ( 0.000 1.735 0.000) 1.735 1.593 ( 0.000 -2.762 0.000) 2.762 1.593 ( 0.000 2.762 0.000) 2.762 1.702 ( 0.000 -1.956 0.000) 1.956 1.702 ( 0.000 1.956 -0.000) 1.956 1.769 ( 0.000 -0.559 0.000) 0.559 1.769 ( 0.000 0.559 0.000) 0.559 2.004 ( 0.000 -11.042 0.000) 11.042 2.004 ( 0.000 11.042 0.000) 11.042 2.031 ( 0.000 -5.963 0.000) 5.963 2.031 ( 0.000 5.963 0.000) 5.963 2.039 ( -0.000 -1.135 -0.000) 1.135 2.039 ( -0.000 1.135 -0.000) 1.135 2.148 ( 0.000 -2.677 0.000) 2.677 2.148 ( 0.000 2.677 0.000) 2.677 2.323 ( 0.000 -2.663 0.000) 2.663 2.323 ( 0.000 2.663 0.000) 2.663 2.366 ( 0.000 -0.646 0.000) 0.646 2.366 ( 0.000 0.646 -0.000) 0.646 2.533 ( 0.000 -0.258 0.000) 0.258 2.533 ( 0.000 0.258 0.000) 0.258 2.589 ( 0.000 -2.415 0.000) 2.415 2.589 ( 0.000 2.415 0.000) 2.415 2.644 ( 0.000 -1.004 0.000) 1.004 2.644 ( 0.000 1.004 0.000) 1.004 2.795 ( 0.000 -4.336 0.000) 4.336 2.795 ( 0.000 4.336 0.000) 4.336 2.966 ( 0.000 -1.665 0.000) 1.665 2.966 ( -0.000 1.665 0.000) 1.665 3.015 ( 0.000 -1.327 0.000) 1.327 3.015 ( 0.000 1.327 -0.000) 1.327 3.136 ( 0.000 -1.722 0.000) 1.722 3.136 ( 0.000 1.722 0.000) 1.722 5.282 ( 0.000 -1.320 0.000) 1.320 5.282 ( 0.000 1.320 0.000) 1.320 5.726 ( 0.000 -2.595 0.000) 2.595 5.726 ( 0.000 2.595 0.000) 2.595 6.174 ( 0.000 -0.445 0.000) 0.445 6.174 ( 0.000 0.445 0.000) 0.445 ======================= Grid point 63 (21/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 0.590 0.000 14.007) 14.020 0.285 ( 0.512 0.000 15.200) 15.209 0.420 ( 2.412 0.000 22.273) 22.404 0.890 ( 1.209 0.000 -8.007) 8.098 0.893 ( -1.483 0.000 -3.373) 3.685 1.012 ( -0.012 0.000 -1.787) 1.787 1.059 ( 1.368 0.000 -4.031) 4.257 1.099 ( -2.543 0.000 -2.170) 3.344 1.141 ( 3.189 0.000 -2.112) 3.825 1.232 ( 1.156 0.000 3.988) 4.152 1.379 ( -3.946 0.000 -3.793) 5.474 1.387 ( 0.876 0.000 -2.485) 2.635 1.451 ( -1.857 0.000 2.689) 3.268 1.512 ( -4.221 0.000 -2.113) 4.720 1.524 ( 2.297 0.000 -3.316) 4.034 1.547 ( 1.595 0.000 -4.118) 4.416 1.577 ( 0.451 0.000 -3.181) 3.213 1.608 ( -2.932 0.000 1.754) 3.416 1.679 ( 1.180 0.000 -3.817) 3.995 1.716 ( 2.785 0.000 0.489) 2.827 1.739 ( 1.752 0.000 1.884) 2.572 1.794 ( -1.113 0.000 0.394) 1.180 1.803 ( -1.582 0.000 -0.467) 1.650 1.854 ( 3.560 0.000 0.804) 3.650 1.910 ( -0.899 0.000 1.728) 1.948 1.948 ( 3.029 0.000 -0.394) 3.054 2.025 ( 1.548 0.000 -1.571) 2.205 2.035 ( -0.139 0.000 -2.380) 2.384 2.146 ( -4.074 0.000 1.948) 4.516 2.212 ( -0.291 0.000 -0.204) 0.356 2.232 ( 2.126 0.000 1.356) 2.522 2.349 ( 0.244 0.000 -1.063) 1.091 2.396 ( -0.964 0.000 2.798) 2.960 2.490 ( -0.803 0.000 2.862) 2.972 2.510 ( 1.835 0.000 2.107) 2.794 2.578 ( 0.690 0.000 0.246) 0.733 2.610 ( 1.445 0.000 -1.787) 2.298 2.625 ( -1.721 0.000 -0.895) 1.940 2.627 ( -3.820 0.000 1.059) 3.965 2.686 ( 1.393 0.000 1.548) 2.083 2.703 ( -0.420 0.000 -1.449) 1.508 2.822 ( 1.399 0.000 -2.330) 2.718 2.933 ( -6.414 0.000 0.105) 6.415 2.979 ( 0.217 0.000 -2.576) 2.585 3.067 ( 1.611 0.000 0.560) 1.706 3.074 ( -0.021 0.000 -0.031) 0.037 3.149 ( -1.006 0.000 -0.408) 1.085 3.201 ( 12.816 0.000 -1.592) 12.915 5.146 ( 6.786 0.000 0.430) 6.800 5.197 ( -0.730 0.000 -0.871) 1.136 5.597 ( 1.406 0.000 0.276) 1.433 5.632 ( -8.269 0.000 -0.601) 8.291 6.194 ( -0.353 0.000 2.592) 2.616 6.433 ( 0.555 0.000 -3.365) 3.411 ======================= Grid point 64 (22/84) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 1.722 0.000 11.524) 11.652 0.502 ( 5.539 0.000 12.206) 13.404 0.769 ( 7.139 0.000 10.243) 12.485 0.786 ( -2.364 0.000 -9.689) 9.973 0.814 ( -0.770 0.000 2.197) 2.328 0.923 ( -4.727 0.000 -4.841) 6.766 1.018 ( -0.569 0.000 -2.693) 2.752 1.049 ( -1.417 0.000 0.355) 1.461 1.207 ( 4.675 0.000 -3.467) 5.820 1.270 ( -0.698 0.000 -0.485) 0.850 1.284 ( -1.261 0.000 -2.777) 3.050 1.355 ( 0.503 0.000 -4.416) 4.445 1.400 ( -0.910 0.000 -3.311) 3.434 1.456 ( -2.155 0.000 2.606) 3.382 1.507 ( -6.444 0.000 -1.517) 6.620 1.551 ( 2.399 0.000 -0.386) 2.430 1.559 ( 4.455 0.000 -0.678) 4.507 1.594 ( -0.964 0.000 -2.275) 2.471 1.655 ( 1.909 0.000 -3.518) 4.002 1.686 ( -0.619 0.000 -1.877) 1.976 1.760 ( -0.937 0.000 0.016) 0.937 1.804 ( 1.354 0.000 2.584) 2.917 1.850 ( 1.807 0.000 1.348) 2.254 1.884 ( -3.424 0.000 0.337) 3.440 1.908 ( 0.610 0.000 0.304) 0.681 1.995 ( 1.380 0.000 -2.471) 2.830 2.035 ( 4.598 0.000 -0.050) 4.599 2.065 ( 5.001 0.000 -1.500) 5.221 2.140 ( 0.965 0.000 1.804) 2.046 2.194 ( -1.797 0.000 0.074) 1.798 2.292 ( 1.885 0.000 1.840) 2.634 2.331 ( -0.008 0.000 -1.394) 1.394 2.414 ( -1.054 0.000 3.371) 3.532 2.491 ( -1.529 0.000 1.282) 1.995 2.522 ( -4.900 0.000 -1.299) 5.069 2.549 ( -3.686 0.000 -2.296) 4.343 2.577 ( -2.258 0.000 1.305) 2.608 2.604 ( 2.979 0.000 1.908) 3.538 2.627 ( 0.852 0.000 0.429) 0.954 2.659 ( -1.193 0.000 -0.166) 1.204 2.737 ( 1.919 0.000 1.859) 2.672 2.825 ( 1.319 0.000 -2.450) 2.782 2.894 ( -0.552 0.000 0.222) 0.595 2.955 ( -1.210 0.000 -1.003) 1.572 3.080 ( 0.990 0.000 -0.615) 1.165 3.093 ( -0.960 0.000 -0.023) 0.960 3.107 ( -0.173 0.000 -1.060) 1.074 3.254 ( 0.757 0.000 -3.712) 3.788 5.173 ( -0.241 0.000 -1.738) 1.755 5.233 ( 3.680 0.000 -2.262) 4.319 5.576 ( 0.214 0.000 -0.668) 0.701 5.652 ( 3.626 0.000 1.665) 3.990 6.213 ( -1.420 0.000 3.260) 3.556 6.349 ( -4.334 0.000 -1.606) 4.622 ======================= Grid point 65 (23/84) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.937 0.000 7.248) 7.308 0.607 ( -2.056 0.000 -8.463) 8.709 0.720 ( 1.188 0.000 5.903) 6.022 0.744 ( 1.204 0.000 -4.092) 4.265 0.806 ( -1.011 0.000 -0.556) 1.154 0.888 ( -3.287 0.000 -0.585) 3.338 1.042 ( -0.422 0.000 -1.571) 1.627 1.070 ( -0.254 0.000 3.083) 3.093 1.196 ( -0.207 0.000 -5.894) 5.898 1.237 ( 1.616 0.000 4.968) 5.225 1.300 ( 4.131 0.000 -1.865) 4.533 1.334 ( 1.543 0.000 -2.016) 2.539 1.353 ( -2.966 0.000 -3.141) 4.320 1.421 ( -0.086 0.000 0.857) 0.861 1.498 ( -4.597 0.000 1.290) 4.775 1.499 ( 1.115 0.000 1.937) 2.235 1.549 ( 0.070 0.000 -3.886) 3.887 1.606 ( 1.891 0.000 -0.520) 1.961 1.696 ( 3.200 0.000 0.904) 3.325 1.732 ( 4.336 0.000 0.278) 4.345 1.763 ( 1.038 0.000 -0.145) 1.048 1.797 ( -3.719 0.000 -0.897) 3.826 1.841 ( -0.238 0.000 0.528) 0.579 1.848 ( -2.044 0.000 -0.122) 2.047 1.923 ( 0.655 0.000 2.014) 2.118 1.982 ( 0.819 0.000 -3.254) 3.356 2.100 ( 1.120 0.000 -0.429) 1.199 2.104 ( 0.510 0.000 -1.700) 1.774 2.174 ( 0.255 0.000 1.154) 1.182 2.192 ( 2.972 0.000 -0.456) 3.007 2.335 ( 2.270 0.000 -1.372) 2.652 2.337 ( 1.461 0.000 1.431) 2.045 2.423 ( -4.339 0.000 0.097) 4.340 2.426 ( -1.950 0.000 2.324) 3.034 2.468 ( -2.041 0.000 -1.546) 2.560 2.483 ( 0.071 0.000 -0.397) 0.404 2.558 ( -2.093 0.000 1.955) 2.864 2.639 ( -0.586 0.000 0.093) 0.593 2.648 ( 0.803 0.000 -0.424) 0.908 2.659 ( 1.683 0.000 -0.988) 1.951 2.781 ( 1.247 0.000 0.153) 1.256 2.804 ( -0.438 0.000 -2.408) 2.447 2.902 ( -3.903 0.000 0.684) 3.963 2.907 ( 1.310 0.000 0.892) 1.585 3.060 ( -0.062 0.000 -0.598) 0.601 3.085 ( 0.828 0.000 -1.579) 1.783 3.134 ( 1.786 0.000 0.285) 1.809 3.199 ( -2.186 0.000 -2.864) 3.603 5.155 ( 0.373 0.000 -1.405) 1.454 5.242 ( 0.390 0.000 -1.108) 1.174 5.588 ( 1.880 0.000 -0.828) 2.054 5.740 ( 3.619 0.000 2.289) 4.283 6.215 ( -2.248 0.000 2.338) 3.244 6.272 ( -2.759 0.000 -1.507) 3.144 ======================= Grid point 66 (24/84) ======================= q-point: ( 0.38 0.00 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 1.888 0.000 -5.078) 5.418 0.584 ( -3.008 0.000 2.019) 3.623 0.684 ( -2.430 0.000 0.947) 2.608 0.734 ( 2.563 0.000 -4.604) 5.269 0.837 ( -1.700 0.000 1.315) 2.149 0.885 ( 0.338 0.000 -0.844) 0.909 1.031 ( 3.107 0.000 3.760) 4.878 1.068 ( -0.566 0.000 0.354) 0.667 1.155 ( -2.613 0.000 -1.948) 3.259 1.179 ( -4.605 0.000 -0.390) 4.622 1.344 ( 4.067 0.000 -1.711) 4.413 1.359 ( 1.121 0.000 2.381) 2.632 1.380 ( 3.721 0.000 -4.948) 6.191 1.447 ( 4.059 0.000 3.970) 5.678 1.476 ( -3.348 0.000 -3.872) 5.119 1.530 ( -0.416 0.000 4.601) 4.620 1.531 ( 0.098 0.000 2.513) 2.515 1.642 ( 0.801 0.000 -0.426) 0.908 1.703 ( -2.537 0.000 1.167) 2.793 1.715 ( -2.123 0.000 -1.010) 2.351 1.759 ( 0.839 0.000 -1.225) 1.485 1.807 ( 1.101 0.000 -0.237) 1.127 1.809 ( -0.058 0.000 0.099) 0.115 1.924 ( 6.416 0.000 1.678) 6.632 1.948 ( 0.111 0.000 -3.151) 3.153 1.948 ( -0.285 0.000 -0.369) 0.467 2.047 ( -2.491 0.000 -1.690) 3.010 2.095 ( -0.699 0.000 0.502) 0.860 2.202 ( 0.749 0.000 0.526) 0.915 2.206 ( -0.170 0.000 -1.691) 1.699 2.332 ( -3.558 0.000 1.322) 3.795 2.352 ( 1.271 0.000 -0.192) 1.286 2.415 ( 0.988 0.000 1.318) 1.647 2.439 ( 3.212 0.000 -0.435) 3.242 2.457 ( -0.178 0.000 0.371) 0.412 2.486 ( 0.618 0.000 -1.162) 1.316 2.546 ( -1.926 0.000 1.586) 2.496 2.581 ( -3.518 0.000 -2.028) 4.061 2.649 ( 1.079 0.000 -1.680) 1.996 2.686 ( 2.514 0.000 -0.651) 2.597 2.765 ( -1.108 0.000 -1.685) 2.017 2.785 ( 0.226 0.000 0.375) 0.438 2.874 ( -1.772 0.000 1.199) 2.140 2.956 ( 2.726 0.000 1.118) 2.947 3.062 ( -0.811 0.000 -2.477) 2.606 3.066 ( 0.504 0.000 0.169) 0.531 3.143 ( -1.110 0.000 -1.139) 1.591 3.161 ( 0.834 0.000 0.290) 0.883 5.156 ( 0.602 0.000 0.069) 0.606 5.235 ( -0.100 0.000 -0.301) 0.317 5.617 ( 1.559 0.000 0.791) 1.748 5.804 ( 1.223 0.000 1.313) 1.794 6.193 ( -1.885 0.000 0.287) 1.907 6.223 ( -1.009 0.000 -1.720) 1.994 ======================= Grid point 67 (25/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.353 0.000 -3.254) 4.673 0.531 ( -1.563 0.000 -2.501) 2.949 0.686 ( -1.128 0.000 3.158) 3.354 0.731 ( 0.767 0.000 0.021) 0.768 0.854 ( 1.243 0.000 -0.724) 1.439 0.908 ( 6.464 0.000 -0.344) 6.473 0.999 ( -8.205 0.000 -1.617) 8.363 1.015 ( -3.100 0.000 -1.190) 3.320 1.190 ( 2.382 0.000 2.465) 3.428 1.215 ( 5.161 0.000 6.711) 8.466 1.343 ( -3.212 0.000 -4.530) 5.553 1.398 ( 3.270 0.000 -1.085) 3.446 1.414 ( 1.769 0.000 0.501) 1.839 1.451 ( 1.573 0.000 3.360) 3.710 1.481 ( -3.477 0.000 2.289) 4.163 1.547 ( -1.326 0.000 1.941) 2.351 1.554 ( 1.483 0.000 -0.220) 1.499 1.591 ( -2.731 0.000 -2.100) 3.445 1.690 ( 0.775 0.000 0.992) 1.259 1.733 ( 0.484 0.000 0.913) 1.033 1.757 ( 0.767 0.000 -2.176) 2.308 1.803 ( 0.660 0.000 0.774) 1.017 1.827 ( -0.088 0.000 -0.607) 0.613 1.855 ( -1.874 0.000 -6.079) 6.362 1.939 ( 1.809 0.000 -0.677) 1.932 2.025 ( -1.114 0.000 0.108) 1.119 2.041 ( 1.471 0.000 1.451) 2.066 2.100 ( 0.745 0.000 1.275) 1.476 2.200 ( 2.618 0.000 1.497) 3.016 2.204 ( -0.871 0.000 -0.292) 0.919 2.284 ( -2.281 0.000 -1.384) 2.668 2.372 ( -0.711 0.000 0.203) 0.739 2.413 ( -2.204 0.000 -0.292) 2.223 2.444 ( -0.506 0.000 -0.174) 0.535 2.453 ( 0.964 0.000 -2.840) 2.999 2.490 ( 2.408 0.000 -0.659) 2.497 2.522 ( -2.716 0.000 1.093) 2.928 2.572 ( 2.532 0.000 0.609) 2.604 2.657 ( 1.633 0.000 -0.993) 1.911 2.707 ( -0.046 0.000 -1.275) 1.276 2.759 ( 2.218 0.000 0.597) 2.297 2.809 ( 0.666 0.000 2.186) 2.285 2.843 ( -1.949 0.000 -0.964) 2.174 2.955 ( -2.231 0.000 -2.261) 3.176 3.071 ( -0.179 0.000 0.166) 0.244 3.077 ( 3.968 0.000 1.288) 4.172 3.131 ( 0.277 0.000 -0.563) 0.627 3.162 ( -0.579 0.000 -0.495) 0.761 5.174 ( 0.465 0.000 1.343) 1.421 5.236 ( 0.409 0.000 0.042) 0.411 5.658 ( 0.815 0.000 3.079) 3.186 5.803 ( -1.648 0.000 -0.676) 1.781 6.167 ( -0.634 0.000 -0.998) 1.183 6.198 ( 0.520 0.000 -2.173) 2.234 ======================= Grid point 68 (26/84) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -0.471 0.000 0.104) 0.483 0.551 ( 2.729 0.000 -4.082) 4.911 0.727 ( 2.339 0.000 2.750) 3.610 0.736 ( -2.170 0.000 -0.292) 2.189 0.802 ( -0.854 0.000 -6.909) 6.962 0.855 ( -5.057 0.000 0.481) 5.080 1.024 ( 1.806 0.000 3.420) 3.867 1.054 ( 7.896 0.000 1.048) 7.965 1.215 ( -4.807 0.000 -2.176) 5.277 1.233 ( -0.161 0.000 0.353) 0.387 1.365 ( -1.554 0.000 -2.376) 2.839 1.380 ( 3.434 0.000 3.699) 5.047 1.428 ( -1.573 0.000 2.469) 2.928 1.462 ( -4.023 0.000 -2.206) 4.588 1.498 ( 1.594 0.000 2.631) 3.076 1.511 ( -1.144 0.000 2.923) 3.139 1.580 ( 1.048 0.000 2.360) 2.582 1.602 ( 3.974 0.000 -0.595) 4.018 1.705 ( -1.210 0.000 0.520) 1.317 1.733 ( 2.983 0.000 -3.628) 4.697 1.737 ( -0.080 0.000 -1.633) 1.635 1.790 ( -1.360 0.000 -1.901) 2.337 1.835 ( 2.510 0.000 -0.108) 2.512 1.836 ( 0.637 0.000 0.763) 0.994 1.931 ( -6.225 0.000 -1.022) 6.308 1.996 ( 4.364 0.000 0.855) 4.447 2.071 ( 0.736 0.000 -2.108) 2.232 2.126 ( -0.505 0.000 -0.508) 0.716 2.177 ( -1.811 0.000 1.428) 2.306 2.240 ( -0.469 0.000 -0.236) 0.525 2.291 ( 2.732 0.000 2.336) 3.594 2.341 ( 0.819 0.000 -2.216) 2.362 2.379 ( -2.205 0.000 0.551) 2.273 2.444 ( 0.255 0.000 -0.141) 0.291 2.471 ( 2.374 0.000 -0.205) 2.383 2.484 ( -1.791 0.000 1.414) 2.282 2.517 ( 1.000 0.000 0.089) 1.003 2.614 ( 1.758 0.000 -0.663) 1.879 2.660 ( -2.258 0.000 -3.566) 4.221 2.672 ( 0.274 0.000 0.010) 0.275 2.768 ( -2.839 0.000 -2.560) 3.823 2.824 ( 3.189 0.000 1.721) 3.624 2.880 ( 2.860 0.000 3.032) 4.168 2.895 ( -1.611 0.000 -1.866) 2.465 3.064 ( -0.392 0.000 -0.547) 0.673 3.126 ( -0.441 0.000 0.056) 0.445 3.137 ( -1.077 0.000 -1.018) 1.482 3.165 ( 4.674 0.000 -0.175) 4.677 5.197 ( 0.180 0.000 1.574) 1.585 5.247 ( 1.012 0.000 -0.537) 1.145 5.713 ( 0.003 0.000 5.694) 5.694 5.743 ( -3.339 0.000 -2.046) 3.916 6.153 ( 0.313 0.000 -0.915) 0.967 6.189 ( 1.682 0.000 -3.003) 3.442 ======================= Grid point 69 (27/84) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -9.871 0.000 -2.727) 10.241 0.449 ( -11.271 0.000 3.621) 11.838 0.589 ( -8.599 0.000 -9.266) 12.641 0.765 ( 3.579 0.000 -0.358) 3.596 0.845 ( 9.249 0.000 0.721) 9.277 0.881 ( 4.501 0.000 1.042) 4.620 1.081 ( 0.399 0.000 2.305) 2.340 1.109 ( -4.915 0.000 0.270) 4.922 1.169 ( 4.370 0.000 -1.169) 4.524 1.282 ( 5.108 0.000 1.142) 5.234 1.293 ( -1.219 0.000 -4.821) 4.973 1.413 ( 1.040 0.000 -0.503) 1.155 1.414 ( -0.310 0.000 1.801) 1.827 1.437 ( 0.596 0.000 -0.679) 0.903 1.517 ( -4.101 0.000 3.297) 5.262 1.579 ( 2.469 0.000 2.204) 3.310 1.621 ( 0.690 0.000 3.122) 3.198 1.644 ( 0.421 0.000 0.575) 0.713 1.667 ( -0.409 0.000 -4.865) 4.882 1.733 ( 0.660 0.000 0.640) 0.919 1.757 ( 0.117 0.000 -0.052) 0.129 1.767 ( 1.326 0.000 0.784) 1.540 1.837 ( -0.885 0.000 -1.050) 1.374 1.841 ( -1.737 0.000 -1.754) 2.469 1.872 ( 2.301 0.000 -1.379) 2.683 2.025 ( -0.221 0.000 -3.482) 3.489 2.054 ( 0.133 0.000 -0.102) 0.167 2.126 ( -4.788 0.000 1.008) 4.893 2.148 ( 3.571 0.000 0.430) 3.597 2.239 ( -0.522 0.000 0.301) 0.602 2.328 ( -1.031 0.000 3.069) 3.238 2.344 ( -1.467 0.000 0.158) 1.476 2.383 ( 4.010 0.000 -0.611) 4.056 2.428 ( -2.442 0.000 2.361) 3.396 2.507 ( 0.222 0.000 -1.219) 1.239 2.515 ( 2.019 0.000 0.798) 2.171 2.549 ( 1.183 0.000 0.928) 1.504 2.562 ( 0.242 0.000 -5.479) 5.485 2.624 ( 0.517 0.000 -0.223) 0.563 2.633 ( -3.946 0.000 -0.646) 3.999 2.718 ( -0.622 0.000 -1.449) 1.577 2.858 ( -0.543 0.000 -1.155) 1.276 2.894 ( 2.435 0.000 1.561) 2.892 2.964 ( 2.990 0.000 2.443) 3.861 3.045 ( 0.273 0.000 -2.744) 2.758 3.110 ( -1.061 0.000 -0.630) 1.234 3.121 ( 0.149 0.000 0.179) 0.233 3.215 ( 2.964 0.000 -3.080) 4.274 5.212 ( -0.194 0.000 1.060) 1.078 5.247 ( 0.998 0.000 -3.090) 3.247 5.662 ( -3.262 0.000 -2.051) 3.853 5.790 ( 0.187 0.000 8.230) 8.232 6.156 ( 0.614 0.000 -0.006) 0.614 6.180 ( 1.504 0.000 -3.433) 3.748 ======================= Grid point 70 (28/84) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( -13.305 0.000 -3.447) 13.744 0.252 ( -11.989 0.000 6.027) 13.418 0.380 ( -16.339 0.000 12.815) 20.765 0.871 ( 8.260 0.000 -2.677) 8.683 0.940 ( 3.444 0.000 -5.925) 6.853 0.978 ( 4.833 0.000 -0.615) 4.872 1.088 ( 2.677 0.000 2.403) 3.598 1.090 ( -0.175 0.000 -1.643) 1.652 1.181 ( -1.665 0.000 -5.521) 5.767 1.198 ( -0.948 0.000 1.553) 1.819 1.409 ( -0.316 0.000 -2.600) 2.619 1.414 ( 0.162 0.000 -0.465) 0.492 1.460 ( 6.995 0.000 3.732) 7.928 1.469 ( 4.161 0.000 1.146) 4.315 1.504 ( -3.370 0.000 6.263) 7.112 1.586 ( -2.183 0.000 -1.914) 2.903 1.591 ( 0.529 0.000 -6.779) 6.799 1.649 ( 1.405 0.000 1.738) 2.235 1.667 ( 0.431 0.000 3.460) 3.487 1.725 ( -4.697 0.000 -4.629) 6.595 1.741 ( -1.337 0.000 -2.959) 3.248 1.784 ( 1.767 0.000 2.055) 2.711 1.811 ( 0.485 0.000 0.442) 0.656 1.836 ( 0.792 0.000 -0.132) 0.803 1.902 ( 1.347 0.000 0.125) 1.353 1.962 ( -2.156 0.000 -2.744) 3.490 2.050 ( -1.296 0.000 -0.806) 1.526 2.064 ( -0.705 0.000 -2.092) 2.207 2.206 ( 1.012 0.000 0.751) 1.260 2.218 ( -0.987 0.000 -1.889) 2.131 2.319 ( -6.641 0.000 -9.945) 11.958 2.337 ( 1.290 0.000 -0.355) 1.338 2.382 ( -0.944 0.000 1.144) 1.483 2.445 ( 2.650 0.000 1.165) 2.895 2.483 ( 5.372 0.000 9.824) 11.197 2.518 ( -2.998 0.000 0.700) 3.079 2.573 ( 1.614 0.000 2.900) 3.319 2.587 ( 0.877 0.000 -0.138) 0.887 2.618 ( 2.273 0.000 1.270) 2.604 2.647 ( 0.294 0.000 1.543) 1.571 2.687 ( -1.608 0.000 -0.817) 1.804 2.839 ( 0.184 0.000 -1.613) 1.624 2.962 ( 3.885 0.000 3.930) 5.526 3.007 ( -0.063 0.000 -1.773) 1.774 3.031 ( 2.262 0.000 -0.440) 2.304 3.080 ( -1.144 0.000 -1.809) 2.140 3.143 ( 1.270 0.000 0.503) 1.366 3.157 ( -4.021 0.000 -8.363) 9.279 5.182 ( -2.867 0.000 -7.215) 7.763 5.212 ( -0.626 0.000 0.223) 0.664 5.603 ( -1.401 0.000 -1.106) 1.785 5.843 ( -2.358 0.000 -6.177) 6.612 6.172 ( 0.368 0.000 1.276) 1.328 6.235 ( 6.385 0.000 11.865) 13.474 ======================= Grid point 71 (29/84) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 1.960 7.143 8.258) 11.093 0.366 ( 0.100 9.381 9.189) 13.132 0.659 ( 0.446 15.190 14.634) 21.097 0.871 ( -1.203 -0.417 -3.386) 3.618 0.897 ( 0.655 0.336 -3.912) 3.981 1.050 ( 0.698 1.685 -3.664) 4.093 1.064 ( -5.147 -0.822 -4.411) 6.828 1.093 ( 2.268 1.894 -1.296) 3.226 1.128 ( 2.587 -1.513 -2.474) 3.886 1.227 ( 1.088 -0.719 2.203) 2.560 1.300 ( 1.395 -5.898 -3.317) 6.909 1.376 ( -1.918 -2.413 -0.304) 3.098 1.434 ( -0.205 -2.701 0.335) 2.730 1.486 ( -2.171 -1.280 0.554) 2.581 1.505 ( -0.455 -0.362 -0.237) 0.628 1.558 ( 1.872 1.700 -1.213) 2.805 1.610 ( -1.541 -0.732 -2.935) 3.395 1.630 ( -0.414 -0.521 0.895) 1.115 1.651 ( -0.183 -0.562 -0.127) 0.605 1.677 ( -0.505 0.151 -1.558) 1.644 1.697 ( 3.050 -3.854 -0.398) 4.931 1.774 ( -1.427 -2.516 2.490) 3.816 1.800 ( 0.644 2.290 2.642) 3.555 1.920 ( 2.017 3.658 -1.062) 4.310 1.933 ( -2.084 2.195 -0.578) 3.081 1.985 ( 1.696 -0.942 -2.224) 2.951 2.035 ( -1.150 -1.521 -0.315) 1.933 2.061 ( 3.740 5.302 -0.290) 6.494 2.093 ( -4.434 -1.811 2.724) 5.510 2.202 ( 2.833 -1.543 0.085) 3.227 2.246 ( -0.094 2.201 -0.309) 2.225 2.341 ( -0.144 -0.641 -1.010) 1.205 2.391 ( -0.956 -0.099 1.356) 1.662 2.445 ( -0.339 -9.454 2.566) 9.802 2.489 ( 1.111 -5.880 2.237) 6.388 2.539 ( -0.084 1.532 1.006) 1.835 2.565 ( -1.583 -1.378 1.120) 2.378 2.594 ( -0.365 -1.291 -0.090) 1.344 2.611 ( 0.157 -3.676 1.975) 4.176 2.662 ( 3.543 -0.160 0.551) 3.590 2.684 ( -2.795 -2.308 2.734) 4.540 2.746 ( -0.309 1.216 1.420) 1.895 2.849 ( 0.532 1.557 -0.526) 1.727 2.968 ( -0.179 -3.355 -4.326) 5.477 3.026 ( 0.087 -1.137 1.634) 1.992 3.096 ( 1.126 0.776 1.432) 1.980 3.220 ( -0.833 5.973 -0.671) 6.068 3.440 ( 3.469 6.836 -9.669) 12.339 5.152 ( 1.586 1.951 0.940) 2.684 5.280 ( 1.469 2.921 -5.085) 6.046 5.603 ( -0.190 1.200 -0.232) 1.237 5.686 ( -3.198 2.999 -5.469) 7.009 6.204 ( -0.391 0.928 2.753) 2.932 6.359 ( 0.221 -4.872 3.017) 5.735 ======================= Grid point 72 (30/84) ======================= q-point: ( 0.12 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 5.073 3.227 9.859) 11.547 0.494 ( 3.175 2.792 11.958) 12.683 0.759 ( -1.614 -1.026 -5.872) 6.175 0.824 ( 0.816 2.339 -6.195) 6.672 0.878 ( -2.250 3.364 4.940) 6.386 0.932 ( -3.422 2.080 -0.845) 4.093 1.003 ( 0.922 -1.102 -3.732) 3.999 1.061 ( -1.612 1.305 1.395) 2.500 1.167 ( 1.590 -1.958 -1.478) 2.924 1.257 ( -3.181 -2.347 -1.851) 4.365 1.300 ( 2.066 -0.388 0.703) 2.217 1.337 ( 1.851 -0.196 1.091) 2.157 1.401 ( -1.879 0.355 -4.979) 5.334 1.466 ( -0.306 0.739 2.014) 2.167 1.491 ( -4.094 -1.452 0.309) 4.355 1.541 ( -0.203 -1.563 -3.027) 3.413 1.590 ( -2.042 -0.433 -0.827) 2.245 1.592 ( 2.458 3.171 -0.822) 4.096 1.635 ( 1.760 -2.180 -1.336) 3.104 1.710 ( 0.581 1.628 -1.111) 2.055 1.737 ( 2.148 -3.680 1.118) 4.405 1.769 ( -1.736 -0.646 1.500) 2.384 1.828 ( 1.952 1.471 0.521) 2.499 1.892 ( -2.005 1.817 -0.408) 2.737 1.948 ( -0.897 0.018 -0.360) 0.967 1.991 ( -2.655 -2.892 1.107) 4.079 2.041 ( 0.293 0.565 -0.241) 0.680 2.051 ( 5.610 0.455 -0.508) 5.651 2.164 ( 5.015 2.798 0.789) 5.796 2.233 ( 0.713 2.436 -0.936) 2.705 2.269 ( 1.951 -1.044 1.352) 2.594 2.326 ( 0.522 -0.512 -1.407) 1.586 2.382 ( -1.622 -3.292 1.878) 4.123 2.462 ( -1.675 -8.139 -0.392) 8.319 2.494 ( -1.027 -2.871 1.858) 3.571 2.527 ( -2.526 2.732 1.558) 4.034 2.556 ( -1.798 -2.823 0.054) 3.347 2.582 ( 0.152 0.325 -0.721) 0.805 2.613 ( 1.190 -0.683 -0.084) 1.374 2.669 ( -0.797 -0.270 0.253) 0.879 2.728 ( 1.167 -1.511 1.727) 2.575 2.808 ( 3.997 -4.573 1.918) 6.369 2.857 ( 0.818 1.914 -0.368) 2.114 2.916 ( -0.483 -1.554 -3.198) 3.588 3.049 ( 0.447 -2.078 1.386) 2.538 3.127 ( 1.045 1.575 0.768) 2.041 3.169 ( -3.823 5.986 -1.071) 7.183 3.351 ( -2.523 5.624 -5.941) 8.560 5.185 ( 0.621 1.541 -0.169) 1.670 5.261 ( 2.228 1.761 -3.391) 4.423 5.590 ( 0.163 1.420 -0.744) 1.612 5.664 ( 2.846 0.954 -0.275) 3.014 6.222 ( -1.690 0.856 3.335) 3.835 6.329 ( -3.758 -1.778 -0.013) 4.158 ======================= Grid point 73 (31/84) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.027 2.855 5.965) 6.613 0.633 ( -0.371 2.380 -5.280) 5.803 0.719 ( 0.420 0.579 3.882) 3.947 0.754 ( 1.482 1.117 -3.773) 4.204 0.799 ( -1.227 -0.742 0.630) 1.566 0.861 ( -4.343 -2.083 -1.223) 4.969 1.024 ( 0.740 -1.312 -1.459) 2.097 1.099 ( 0.538 1.858 1.692) 2.570 1.190 ( -1.286 -2.963 -0.893) 3.351 1.228 ( 2.097 -0.905 3.988) 4.596 1.266 ( -2.216 -2.023 -2.404) 3.845 1.310 ( 0.137 1.076 -2.474) 2.701 1.378 ( -2.244 -0.572 -4.024) 4.643 1.423 ( -1.135 -0.777 -0.438) 1.443 1.502 ( -0.107 1.012 3.326) 3.479 1.521 ( 0.577 1.979 1.512) 2.556 1.587 ( 0.477 1.471 2.307) 2.777 1.597 ( 0.912 0.253 -3.303) 3.436 1.661 ( 1.560 -1.523 -1.117) 2.449 1.707 ( 0.103 -0.908 -0.791) 1.209 1.752 ( -0.059 -1.999 0.472) 2.054 1.807 ( 2.868 0.953 2.134) 3.699 1.854 ( 0.976 2.115 -0.251) 2.343 1.880 ( 0.616 1.106 0.780) 1.487 1.896 ( -2.793 -0.549 -0.612) 2.911 1.961 ( -2.131 -3.351 0.055) 3.972 2.035 ( 1.169 -0.874 -1.149) 1.858 2.144 ( 2.952 2.037 -1.047) 3.736 2.201 ( -0.448 1.944 -0.265) 2.013 2.258 ( 1.403 2.170 0.162) 2.589 2.293 ( 0.419 -2.465 0.286) 2.517 2.352 ( 2.720 -0.794 0.522) 2.881 2.384 ( 0.210 -2.610 1.079) 2.832 2.416 ( -1.581 0.787 -0.819) 1.947 2.475 ( -1.411 -1.870 0.087) 2.344 2.501 ( -1.353 0.893 -0.385) 1.666 2.530 ( -0.029 -0.408 -0.679) 0.793 2.606 ( -0.170 -2.079 -0.778) 2.226 2.612 ( 0.731 -2.817 0.713) 2.997 2.680 ( 0.971 0.934 0.968) 1.659 2.756 ( 0.102 -2.186 1.073) 2.437 2.850 ( 0.133 2.338 -0.143) 2.346 2.886 ( 1.495 -1.314 -0.367) 2.024 2.889 ( 0.518 -0.333 -0.309) 0.689 3.070 ( 0.865 -2.314 0.434) 2.508 3.087 ( -2.891 3.917 -1.842) 5.205 3.145 ( -0.213 1.180 0.924) 1.514 3.242 ( -3.813 3.048 -3.508) 6.011 5.181 ( 0.427 2.469 -1.135) 2.751 5.262 ( 0.484 1.678 -0.958) 1.992 5.600 ( 1.795 1.324 -0.704) 2.339 5.731 ( 3.416 -0.908 1.658) 3.904 6.218 ( -2.528 0.316 2.190) 3.360 6.265 ( -2.966 -0.655 -0.864) 3.158 ======================= Grid point 74 (32/84) ======================= q-point: ( 0.38 0.17 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -1.211 2.400 -3.725) 4.594 0.617 ( -1.609 2.908 0.809) 3.420 0.678 ( -3.022 -0.511 1.500) 3.412 0.721 ( 2.661 -0.719 -5.429) 6.089 0.812 ( -1.302 -1.243 2.512) 3.090 0.917 ( 1.872 1.882 2.184) 3.437 1.026 ( 2.555 -0.484 1.878) 3.208 1.099 ( -1.204 3.223 0.221) 3.448 1.162 ( -4.052 0.014 -1.313) 4.259 1.186 ( -3.999 0.608 -0.244) 4.053 1.242 ( 4.088 -7.001 -1.607) 8.265 1.350 ( 0.433 -1.937 2.377) 3.097 1.378 ( 1.094 -2.817 -1.001) 3.184 1.393 ( 2.490 -2.672 0.698) 3.718 1.497 ( -2.039 0.811 -2.199) 3.106 1.549 ( 0.784 2.762 1.150) 3.093 1.583 ( -0.820 0.501 -0.186) 0.979 1.628 ( 0.337 -1.265 2.991) 3.266 1.651 ( -1.614 -0.395 -0.113) 1.666 1.690 ( 0.256 -1.207 -1.057) 1.625 1.765 ( 0.671 -0.400 0.316) 0.843 1.814 ( -1.993 0.900 -0.649) 2.281 1.870 ( 1.319 0.858 -0.594) 1.681 1.897 ( 0.015 -0.764 -1.334) 1.537 1.924 ( 0.172 -0.625 2.165) 2.260 1.955 ( 5.350 1.557 1.079) 5.675 2.042 ( 1.177 -0.701 -1.394) 1.954 2.119 ( -2.136 3.053 -1.891) 4.178 2.190 ( -0.861 0.638 0.081) 1.075 2.231 ( -3.593 0.759 0.193) 3.678 2.303 ( 1.006 -4.472 -0.066) 4.585 2.390 ( 0.161 3.481 -1.093) 3.652 2.395 ( 0.796 -3.292 0.432) 3.415 2.437 ( 1.945 -0.785 0.181) 2.105 2.463 ( 0.142 2.650 0.160) 2.658 2.491 ( 1.128 -1.124 -0.365) 1.634 2.523 ( -0.060 -0.302 -0.594) 0.669 2.586 ( -0.578 0.701 0.081) 0.912 2.639 ( 0.892 -0.733 0.298) 1.193 2.699 ( 1.038 0.947 -0.251) 1.427 2.745 ( -1.533 -0.975 -0.508) 1.886 2.859 ( 0.118 3.044 -0.433) 3.076 2.861 ( -0.694 0.873 0.146) 1.124 2.924 ( 1.167 -2.360 0.804) 2.753 3.052 ( 0.176 1.053 -0.576) 1.213 3.088 ( 1.121 -1.175 -0.322) 1.656 3.140 ( -1.178 0.421 0.054) 1.252 3.163 ( -2.386 0.339 -0.497) 2.461 5.182 ( 0.590 2.559 -0.074) 2.628 5.257 ( -0.181 1.935 -0.247) 1.959 5.628 ( 1.542 1.308 0.672) 2.131 5.791 ( 1.371 -1.380 1.084) 2.227 6.192 ( -1.973 -0.119 0.244) 1.991 6.216 ( -1.348 -0.632 -1.340) 2.003 ======================= Grid point 75 (33/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.580 0.201 -2.542) 2.615 0.575 ( 0.655 2.543 -3.608) 4.462 0.686 ( -0.107 0.168 4.183) 4.188 0.729 ( 0.160 -0.140 0.434) 0.484 0.845 ( 1.874 -0.344 0.925) 2.118 0.959 ( 4.754 4.373 -0.189) 6.462 0.983 ( -7.948 -1.101 -1.015) 8.088 1.032 ( -3.532 1.984 -2.634) 4.832 1.191 ( 1.496 -0.223 2.280) 2.736 1.203 ( 5.903 -2.442 4.052) 7.565 1.271 ( -0.779 -5.337 -1.205) 5.526 1.376 ( -0.946 -3.164 1.536) 3.642 1.384 ( 0.133 -1.677 -0.429) 1.736 1.424 ( 1.431 -4.139 2.869) 5.235 1.485 ( -0.426 -0.570 0.435) 0.834 1.532 ( -1.007 -3.341 -2.691) 4.406 1.577 ( -0.649 6.916 2.019) 7.234 1.615 ( -0.549 -0.309 -0.646) 0.902 1.658 ( 0.309 -1.091 0.686) 1.325 1.702 ( 1.592 -1.873 0.038) 2.458 1.774 ( 0.403 0.392 -1.608) 1.703 1.798 ( -0.034 -0.592 1.251) 1.384 1.814 ( -2.117 -1.365 -4.558) 5.207 1.902 ( -0.414 5.244 -1.173) 5.389 1.936 ( 0.391 -2.925 1.554) 3.336 2.035 ( -4.146 1.463 0.462) 4.421 2.049 ( 4.036 -0.184 -0.563) 4.080 2.077 ( 0.823 1.549 -1.412) 2.252 2.185 ( 1.168 -0.308 1.138) 1.659 2.218 ( 0.345 1.371 2.706) 3.053 2.308 ( -1.596 -3.296 -1.055) 3.811 2.348 ( 0.796 -1.088 -1.845) 2.285 2.417 ( 0.779 0.763 -0.256) 1.120 2.446 ( -1.670 2.202 0.966) 2.928 2.463 ( -0.027 0.828 -1.882) 2.056 2.500 ( -0.355 -1.932 0.077) 1.966 2.516 ( 0.210 1.743 -0.906) 1.975 2.591 ( 1.282 1.308 0.406) 1.876 2.653 ( 0.438 -0.130 0.037) 0.458 2.698 ( -0.631 -1.165 -3.083) 3.355 2.731 ( 0.155 -1.974 1.997) 2.812 2.844 ( -0.650 0.659 -1.018) 1.376 2.871 ( 1.341 4.049 1.226) 4.438 2.931 ( -1.071 -1.391 -0.189) 1.765 3.069 ( 0.405 0.495 0.792) 1.018 3.107 ( 1.365 0.317 0.779) 1.603 3.133 ( -0.561 0.180 0.188) 0.618 3.138 ( 0.924 -1.043 -0.228) 1.412 5.197 ( 0.442 2.248 1.014) 2.505 5.255 ( 0.318 1.711 -0.177) 1.749 5.665 ( 0.659 0.843 2.579) 2.792 5.793 ( -1.341 -1.112 -0.638) 1.855 6.165 ( -0.615 -0.096 -0.852) 1.056 6.191 ( 0.299 -0.686 -1.793) 1.943 ======================= Grid point 76 (34/84) ======================= q-point: (-0.38 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.451 -0.636 -3.126) 3.222 0.600 ( 3.139 4.240 -0.698) 5.322 0.722 ( -1.061 -0.999 0.768) 1.647 0.749 ( 0.732 1.833 2.828) 3.449 0.796 ( -2.998 -0.360 -3.428) 4.568 0.883 ( -1.045 2.568 -1.615) 3.209 1.015 ( 1.478 -0.527 3.030) 3.412 1.075 ( 5.888 1.785 1.220) 6.272 1.176 ( -2.439 -2.923 -1.666) 4.156 1.248 ( -0.271 -0.639 -0.301) 0.757 1.340 ( -2.729 -1.625 -0.112) 3.178 1.357 ( 5.009 -3.904 3.886) 7.445 1.393 ( -0.721 -1.582 0.536) 1.819 1.421 ( -3.678 -4.217 -0.782) 5.650 1.480 ( 0.145 -2.523 1.358) 2.869 1.514 ( 1.071 -3.748 -0.097) 3.900 1.581 ( -0.954 4.998 1.773) 5.388 1.629 ( 1.710 2.207 0.392) 2.819 1.680 ( 1.114 -2.536 0.130) 2.773 1.727 ( -0.016 -2.559 -2.227) 3.393 1.731 ( 0.458 1.871 -2.024) 2.794 1.760 ( -0.703 -1.255 -0.623) 1.568 1.828 ( 1.665 0.306 0.544) 1.778 1.885 ( 0.797 2.051 -1.194) 2.504 1.932 ( -3.585 -1.194 -0.102) 3.780 1.964 ( -1.914 -0.642 1.367) 2.438 2.054 ( -0.778 -2.560 -1.661) 3.149 2.132 ( 4.322 3.676 -0.364) 5.685 2.202 ( -0.361 -0.253 0.485) 0.655 2.258 ( 0.928 -1.332 0.188) 1.634 2.282 ( -1.326 1.774 1.297) 2.567 2.369 ( 1.280 -0.054 0.479) 1.367 2.399 ( -1.367 2.820 -0.082) 3.135 2.424 ( -1.577 -1.508 -0.276) 2.199 2.446 ( 1.319 -0.130 -1.545) 2.036 2.490 ( -0.794 0.655 1.053) 1.472 2.515 ( 0.509 -1.363 -0.566) 1.561 2.610 ( -2.984 -2.933 -3.192) 5.263 2.624 ( 1.485 0.481 -0.495) 1.638 2.673 ( 0.526 -0.403 -0.248) 0.708 2.747 ( -0.980 -1.999 1.200) 2.529 2.838 ( 0.866 0.638 -0.644) 1.253 2.897 ( -1.578 0.566 -0.651) 1.798 2.915 ( 1.336 2.088 1.465) 2.879 3.075 ( -0.096 1.627 0.327) 1.662 3.088 ( -2.251 -2.827 -0.262) 3.623 3.145 ( 1.273 0.382 0.261) 1.354 3.212 ( 5.837 3.752 0.260) 6.944 5.212 ( -0.279 1.569 0.896) 1.828 5.267 ( 1.467 1.649 -0.315) 2.230 5.702 ( -1.336 -0.653 3.381) 3.694 5.748 ( -1.698 0.154 -0.365) 1.744 6.154 ( 0.367 0.116 -0.799) 0.887 6.183 ( 1.444 -0.560 -2.482) 2.925 ======================= Grid point 77 (35/84) ======================= q-point: (-0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( -8.384 -0.565 -2.908) 8.892 0.531 ( -10.602 6.969 1.038) 12.729 0.726 ( 2.342 7.009 -3.914) 8.363 0.753 ( 0.370 1.365 -0.667) 1.564 0.867 ( 6.294 0.543 2.661) 6.855 0.877 ( 4.119 1.410 -0.657) 4.403 1.050 ( -1.821 -2.399 2.237) 3.752 1.127 ( -1.716 1.098 1.934) 2.809 1.178 ( 3.608 0.696 -1.182) 3.860 1.256 ( 3.738 -2.402 1.040) 4.564 1.285 ( -1.261 -1.048 -5.057) 5.316 1.364 ( -0.624 -4.005 -0.237) 4.061 1.383 ( 0.008 -2.869 -0.183) 2.875 1.437 ( -0.143 -1.746 -0.126) 1.756 1.485 ( -0.968 -2.640 1.760) 3.318 1.562 ( 3.701 -4.514 2.351) 6.293 1.604 ( -0.460 -0.975 1.780) 2.081 1.650 ( 0.060 2.626 0.160) 2.632 1.663 ( -1.726 -2.055 -0.795) 2.799 1.688 ( -0.415 0.475 -2.055) 2.150 1.730 ( 0.359 -1.636 0.012) 1.675 1.767 ( 0.409 -1.158 0.550) 1.346 1.843 ( -0.764 3.520 -1.059) 3.754 1.875 ( 0.649 2.600 0.628) 2.753 1.939 ( 1.682 0.084 1.414) 2.199 1.965 ( 1.590 -4.195 0.213) 4.492 2.008 ( -1.649 -2.334 -1.839) 3.398 2.157 ( -3.021 3.604 -2.223) 5.201 2.192 ( 0.276 2.114 2.084) 2.981 2.251 ( -1.614 0.101 -2.374) 2.873 2.274 ( -0.667 -3.247 0.856) 3.423 2.351 ( -1.463 1.034 0.443) 1.845 2.394 ( -1.285 -2.240 0.642) 2.661 2.410 ( 0.765 -0.620 -1.354) 1.674 2.467 ( -1.226 -0.492 0.772) 1.530 2.481 ( 1.518 -3.052 -0.758) 3.492 2.540 ( 1.818 -0.104 2.068) 2.755 2.563 ( 1.075 -0.052 -1.027) 1.488 2.618 ( -1.002 -0.172 -0.822) 1.307 2.677 ( -1.307 2.144 0.750) 2.621 2.716 ( -1.714 -0.627 -1.659) 2.466 2.837 ( -1.479 -4.736 0.194) 4.965 2.870 ( -0.728 1.210 -0.711) 1.581 2.958 ( 1.926 -0.173 1.639) 2.535 3.041 ( -1.681 -1.513 -1.217) 2.568 3.078 ( 0.001 -0.622 -0.670) 0.914 3.178 ( 1.990 4.277 0.701) 4.768 3.312 ( 7.417 6.264 -2.102) 9.933 5.201 ( -1.326 0.568 -0.459) 1.514 5.293 ( 2.261 2.386 -1.064) 3.455 5.658 ( -3.102 0.056 -0.811) 3.207 5.784 ( 0.615 -0.811 5.264) 5.362 6.161 ( 0.905 0.434 0.399) 1.080 6.179 ( 1.445 -0.136 -2.616) 2.991 ======================= Grid point 78 (36/84) ======================= q-point: (-0.12 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( -3.861 8.543 3.894) 10.152 0.346 ( -8.316 12.259 -2.023) 14.951 0.616 ( -11.022 16.070 8.657) 21.323 0.841 ( 5.752 -0.929 0.278) 5.834 0.926 ( 2.484 -1.589 -4.195) 5.128 0.990 ( 5.963 0.199 -0.823) 6.023 1.100 ( 4.274 0.875 3.001) 5.295 1.100 ( -0.940 1.726 -1.535) 2.494 1.190 ( -1.433 -0.989 -0.789) 1.912 1.194 ( -1.503 1.200 -5.097) 5.447 1.329 ( 1.394 -8.506 -4.024) 9.513 1.360 ( 1.478 -3.452 -0.152) 3.758 1.408 ( 2.749 -4.082 2.651) 5.590 1.452 ( 1.806 -2.321 3.410) 4.503 1.514 ( -0.493 1.375 1.659) 2.211 1.571 ( -1.055 -1.402 -1.617) 2.386 1.591 ( -1.141 -1.232 0.743) 1.837 1.646 ( 0.906 -1.370 -1.558) 2.264 1.659 ( 0.239 0.392 -0.902) 1.012 1.686 ( 1.208 -2.334 0.435) 2.664 1.734 ( -1.135 -2.005 -0.679) 2.401 1.767 ( -2.106 1.054 2.237) 3.249 1.800 ( -3.414 0.654 0.277) 3.487 1.897 ( 1.667 2.879 -0.834) 3.429 1.955 ( 0.298 4.289 -0.563) 4.336 1.987 ( 2.528 -2.037 -0.753) 3.333 2.024 ( 1.158 -4.591 0.907) 4.821 2.062 ( -3.259 5.234 -2.259) 6.567 2.179 ( -5.615 -4.009 0.186) 6.902 2.195 ( -0.521 -2.248 -1.309) 2.653 2.255 ( -0.934 2.375 -0.311) 2.571 2.344 ( 0.103 -0.084 -0.210) 0.248 2.393 ( 0.321 -2.294 0.015) 2.316 2.412 ( -1.507 -2.530 3.281) 4.409 2.447 ( 0.956 -0.053 0.366) 1.025 2.522 ( 1.649 -1.185 0.061) 2.032 2.562 ( -0.038 -2.641 -0.704) 2.734 2.583 ( -1.360 0.908 1.499) 2.219 2.612 ( 2.348 0.377 0.826) 2.517 2.643 ( -3.985 -2.325 2.226) 5.123 2.690 ( -0.277 0.378 -0.078) 0.476 2.786 ( -4.516 -2.802 0.581) 5.347 2.854 ( -0.166 1.432 -0.748) 1.624 2.996 ( 1.450 -3.039 -2.074) 3.955 3.017 ( -0.314 -0.913 0.743) 1.218 3.070 ( 0.144 -0.528 0.184) 0.577 3.215 ( 1.591 5.792 -0.016) 6.006 3.412 ( 9.998 7.959 -6.777) 14.465 5.160 ( -2.015 1.360 -1.077) 2.659 5.304 ( 1.839 2.912 -3.469) 4.889 5.614 ( -1.037 1.391 -0.651) 1.853 5.816 ( -1.056 -2.340 -3.908) 4.676 6.181 ( 0.611 0.687 0.504) 1.048 6.229 ( 3.933 -0.452 7.328) 8.329 ======================= Grid point 79 (37/84) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.096 14.142 -2.158) 14.306 0.556 ( -0.370 10.265 4.138) 11.074 0.808 ( 0.058 0.649 -0.558) 0.858 0.862 ( 0.214 -1.632 -1.545) 2.258 0.938 ( -2.893 -1.691 1.089) 3.524 1.014 ( -1.363 -4.174 -9.498) 10.464 1.083 ( -3.886 3.515 0.687) 5.285 1.119 ( 1.105 4.481 3.551) 5.823 1.166 ( 1.547 4.086 -2.201) 4.893 1.180 ( 3.648 -1.409 0.666) 3.967 1.265 ( 1.193 1.292 1.423) 2.262 1.307 ( -2.479 -3.853 1.141) 4.722 1.366 ( -1.167 -3.821 0.742) 4.064 1.463 ( 5.305 -3.659 1.244) 6.563 1.484 ( -2.869 -0.176 4.450) 5.297 1.550 ( 1.320 -5.529 -2.452) 6.191 1.593 ( -1.958 1.858 -1.125) 2.924 1.619 ( -0.906 1.066 3.602) 3.865 1.638 ( 1.327 1.146 -1.881) 2.571 1.681 ( 1.861 -1.123 0.171) 2.180 1.719 ( -3.409 -0.032 1.382) 3.678 1.742 ( -0.259 2.599 1.658) 3.094 1.811 ( -2.290 -0.952 3.035) 3.919 1.894 ( 2.568 -5.224 -0.466) 5.840 1.952 ( 0.042 -2.827 2.895) 4.046 1.988 ( -0.545 1.186 -0.723) 1.492 2.009 ( -3.180 2.272 -0.574) 3.951 2.114 ( -0.460 2.235 1.221) 2.588 2.138 ( 1.507 2.111 -2.520) 3.616 2.221 ( 3.367 1.751 -0.659) 3.852 2.230 ( -1.875 -5.790 1.011) 6.170 2.306 ( -0.961 1.181 -0.355) 1.564 2.344 ( -0.005 1.094 -1.284) 1.687 2.382 ( -0.454 -4.717 -0.603) 4.777 2.441 ( 1.050 2.977 -0.495) 3.195 2.501 ( -0.520 -3.754 0.445) 3.816 2.543 ( 1.527 -3.205 2.899) 4.583 2.568 ( 1.137 -0.447 -0.454) 1.303 2.600 ( -1.286 1.174 0.646) 1.858 2.650 ( -0.045 -2.088 0.696) 2.201 2.669 ( 0.075 0.505 0.685) 0.855 2.734 ( -2.290 -2.313 0.676) 3.324 2.887 ( -0.043 2.137 0.476) 2.190 2.929 ( -0.042 -0.675 -1.303) 1.468 3.026 ( -0.527 1.078 2.199) 2.505 3.091 ( 0.910 -1.176 2.681) 3.066 3.334 ( -0.330 5.902 -1.144) 6.021 3.478 ( 1.479 -1.065 -4.789) 5.125 5.201 ( 0.521 2.963 0.307) 3.024 5.289 ( 0.276 -1.148 -2.610) 2.865 5.637 ( -0.055 2.235 -1.370) 2.622 5.706 ( -0.630 -0.563 -4.977) 5.048 6.225 ( -0.480 1.337 3.341) 3.631 6.291 ( -0.278 -2.613 4.359) 5.090 ======================= Grid point 80 (38/84) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 5.334 6.499 6.193) 10.442 0.606 ( -0.348 7.072 5.462) 8.942 0.747 ( -1.209 -0.468 -5.346) 5.501 0.856 ( -1.882 -1.316 -3.586) 4.258 0.859 ( -2.774 -0.672 -1.480) 3.215 0.947 ( 3.544 -5.308 -4.298) 7.695 0.984 ( -6.915 2.496 -1.687) 7.543 1.098 ( -2.728 1.430 0.586) 3.136 1.170 ( -0.253 0.538 0.670) 0.895 1.204 ( -2.171 -1.764 -0.350) 2.820 1.290 ( -3.990 -0.863 -0.276) 4.092 1.347 ( -1.076 -3.468 4.652) 5.901 1.379 ( 4.279 2.136 5.969) 7.649 1.462 ( -2.717 0.180 -0.705) 2.813 1.496 ( -1.636 -0.605 -4.605) 4.924 1.510 ( -2.148 1.891 1.295) 3.142 1.593 ( 3.012 -1.880 0.514) 3.588 1.607 ( -2.426 2.279 0.665) 3.394 1.653 ( 2.760 2.276 -0.962) 3.704 1.688 ( 0.619 -1.203 1.174) 1.791 1.731 ( 0.285 -1.231 1.297) 1.810 1.785 ( 1.358 3.200 3.184) 4.714 1.828 ( 1.014 -2.169 0.952) 2.577 1.913 ( -3.705 -4.172 1.520) 5.783 1.935 ( -1.948 2.931 -0.147) 3.522 1.972 ( -0.985 2.068 -0.937) 2.475 2.014 ( 5.528 -2.393 0.406) 6.037 2.104 ( -0.849 4.479 -0.655) 4.605 2.171 ( 2.418 -3.052 1.278) 4.098 2.223 ( -0.077 -5.529 1.004) 5.620 2.265 ( 2.372 -2.773 -1.663) 4.010 2.291 ( -0.006 2.378 -0.068) 2.379 2.344 ( 1.640 -0.376 -1.266) 2.106 2.380 ( 2.279 0.004 -0.809) 2.418 2.465 ( -0.328 -0.630 0.594) 0.925 2.492 ( -0.096 -2.395 0.699) 2.497 2.561 ( -0.597 -1.321 -2.652) 3.022 2.573 ( -1.047 -1.776 0.313) 2.086 2.603 ( -0.141 1.644 2.370) 2.888 2.664 ( 0.134 -0.110 1.066) 1.080 2.690 ( 1.151 -1.804 -0.409) 2.178 2.731 ( 2.399 -3.649 2.289) 4.931 2.897 ( 0.459 1.968 0.569) 2.100 2.924 ( 0.752 1.236 -0.880) 1.694 3.038 ( -1.244 1.035 2.363) 2.865 3.127 ( 0.123 -1.520 1.673) 2.264 3.284 ( -3.917 5.861 -1.325) 7.173 3.404 ( -3.434 0.320 -4.760) 5.878 5.222 ( 0.998 2.168 0.244) 2.399 5.275 ( 1.560 -0.258 -2.213) 2.720 5.624 ( 0.509 2.083 -1.168) 2.442 5.674 ( 1.781 -0.105 -2.036) 2.707 6.242 ( -2.219 1.234 3.402) 4.245 6.295 ( -3.106 -1.724 2.050) 4.101 ======================= Grid point 81 (39/84) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -2.072 3.898 4.025) 5.974 0.678 ( 1.266 2.238 0.517) 2.623 0.746 ( -1.984 1.332 2.908) 3.763 0.775 ( 1.690 -1.495 2.090) 3.076 0.787 ( -1.111 2.568 -6.337) 6.927 0.854 ( -4.768 1.782 -0.894) 5.168 0.982 ( 2.319 -3.023 0.261) 3.818 1.079 ( 1.314 -4.719 -0.894) 4.980 1.164 ( -2.166 1.515 3.209) 4.157 1.200 ( 1.314 -1.688 -0.686) 2.246 1.219 ( -3.857 -2.347 -1.660) 4.810 1.314 ( -3.465 -4.135 2.586) 5.983 1.368 ( -4.407 1.713 -2.812) 5.501 1.407 ( -1.078 -0.207 -2.086) 2.357 1.508 ( -2.119 -1.108 2.148) 3.215 1.516 ( 0.302 -2.776 2.559) 3.787 1.586 ( 0.190 3.534 -0.590) 3.588 1.623 ( 0.715 0.593 0.416) 1.018 1.704 ( 0.668 0.395 0.995) 1.262 1.724 ( 2.320 2.011 0.029) 3.070 1.731 ( -0.240 1.585 -0.422) 1.658 1.830 ( -1.440 1.850 2.216) 3.226 1.839 ( 0.163 -2.606 -0.429) 2.646 1.880 ( -0.384 1.562 1.967) 2.541 1.933 ( 2.323 2.660 0.965) 3.661 1.953 ( 0.591 3.182 -0.212) 3.243 2.070 ( -0.883 2.930 -0.920) 3.196 2.116 ( 3.409 -5.188 0.075) 6.209 2.207 ( -2.088 -6.789 1.088) 7.186 2.213 ( 0.825 -1.167 -0.520) 1.521 2.281 ( -0.675 2.665 0.411) 2.780 2.318 ( 3.155 -1.682 -0.396) 3.598 2.369 ( 3.259 -1.333 -1.362) 3.775 2.412 ( -0.168 -3.306 0.930) 3.438 2.453 ( 1.081 2.720 -1.296) 3.201 2.510 ( -1.187 0.156 -0.501) 1.297 2.522 ( 1.904 -0.846 -0.241) 2.097 2.572 ( 1.289 -2.013 -0.241) 2.402 2.608 ( -0.819 2.243 1.630) 2.891 2.688 ( 0.575 -1.225 0.598) 1.479 2.708 ( 1.012 -0.222 1.035) 1.465 2.813 ( 3.021 -4.170 1.688) 5.419 2.911 ( 0.467 1.970 0.500) 2.085 2.926 ( 0.590 3.028 -1.087) 3.271 3.039 ( -1.142 -0.461 1.639) 2.050 3.124 ( -0.912 -1.672 -1.448) 2.393 3.191 ( -5.528 4.624 0.472) 7.222 3.280 ( -5.259 0.659 -3.344) 6.267 5.232 ( 0.682 2.713 -0.613) 2.864 5.284 ( 0.847 0.329 -0.527) 1.051 5.635 ( 1.803 2.266 -0.516) 2.941 5.709 ( 2.856 -1.454 0.453) 3.237 6.226 ( -3.072 0.567 1.868) 3.640 6.251 ( -3.330 -0.772 0.366) 3.438 ======================= Grid point 82 (40/84) ======================= q-point: ( 0.38 0.33 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -5.259 3.401 0.010) 6.263 0.660 ( -1.679 1.570 -1.752) 2.890 0.685 ( -4.398 1.071 3.489) 5.715 0.716 ( 0.263 -0.110 -2.978) 2.992 0.805 ( 0.541 0.909 2.038) 2.296 0.942 ( 4.336 -0.095 4.485) 6.239 1.012 ( 3.237 -0.947 -2.484) 4.189 1.105 ( -2.294 -2.842 -0.283) 3.663 1.135 ( -0.303 -3.619 1.713) 4.015 1.183 ( -0.682 4.289 -0.469) 4.368 1.225 ( -0.989 0.882 1.782) 2.221 1.276 ( 1.007 -3.649 -3.487) 5.147 1.321 ( -0.536 -2.175 3.782) 4.396 1.368 ( -2.890 -0.939 0.274) 3.051 1.486 ( -1.459 -3.151 -1.485) 3.776 1.495 ( -1.836 -4.220 -0.070) 4.603 1.588 ( -1.021 0.986 1.289) 1.917 1.638 ( 0.448 -0.053 0.424) 0.619 1.679 ( -0.905 0.725 -1.763) 2.110 1.735 ( 1.398 3.925 -0.266) 4.175 1.753 ( 0.061 0.423 0.600) 0.737 1.787 ( -3.021 -2.561 0.145) 3.963 1.849 ( -0.281 0.432 1.493) 1.579 1.917 ( 0.852 4.711 -0.688) 4.837 1.984 ( 2.724 3.224 -0.602) 4.264 2.001 ( 2.893 2.846 1.040) 4.189 2.072 ( 2.069 3.062 1.548) 4.007 2.126 ( -0.741 -3.957 -1.825) 4.420 2.187 ( -0.661 -1.742 -2.438) 3.069 2.196 ( -1.205 -5.288 1.814) 5.719 2.264 ( -2.112 2.763 0.812) 3.571 2.340 ( -0.489 -1.309 0.346) 1.440 2.390 ( 0.280 -2.106 -1.376) 2.531 2.419 ( 1.964 -4.247 0.024) 4.679 2.482 ( 2.727 3.455 -0.078) 4.402 2.511 ( -0.163 1.543 0.692) 1.699 2.540 ( 1.277 0.867 -0.952) 1.814 2.601 ( 0.740 0.236 0.223) 0.808 2.636 ( 2.507 -0.116 0.422) 2.545 2.693 ( -0.721 -3.395 0.587) 3.520 2.724 ( -0.287 2.272 -0.044) 2.291 2.847 ( 0.376 -2.410 -0.372) 2.468 2.923 ( 0.527 2.938 -0.453) 3.019 2.924 ( -0.014 2.600 1.128) 2.834 3.046 ( 0.641 -2.422 0.849) 2.645 3.074 ( -1.148 -0.419 -1.888) 2.249 3.139 ( -3.291 0.937 2.389) 4.173 3.181 ( -3.641 0.646 -0.241) 3.706 5.236 ( 0.496 2.923 -0.238) 2.974 5.286 ( -0.042 0.755 -0.229) 0.790 5.664 ( 1.539 2.442 0.417) 2.917 5.757 ( 1.596 -2.179 0.601) 2.767 6.191 ( -2.206 0.067 0.191) 2.215 6.204 ( -1.986 -0.642 -0.578) 2.166 ======================= Grid point 83 (41/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -1.705 2.997 -0.609) 3.502 0.628 ( 0.531 3.062 -1.739) 3.561 0.679 ( -0.415 -1.388 4.495) 4.723 0.723 ( 0.206 -0.510 1.372) 1.478 0.850 ( 2.011 1.287 1.828) 3.007 0.980 ( -6.466 1.406 -0.127) 6.619 1.045 ( 3.647 4.695 -1.308) 6.087 1.069 ( 3.172 -7.913 -0.051) 8.525 1.090 ( -2.726 1.549 -2.823) 4.219 1.187 ( -2.288 -1.254 -2.185) 3.403 1.212 ( 1.123 -1.263 3.132) 3.559 1.313 ( 0.300 -4.557 0.363) 4.581 1.329 ( 0.294 -2.309 2.399) 3.343 1.369 ( -0.480 -1.668 3.083) 3.538 1.448 ( -0.198 -3.714 -1.384) 3.968 1.482 ( -0.969 -0.783 0.142) 1.254 1.588 ( 0.374 -1.216 1.660) 2.092 1.641 ( -1.058 -2.198 -0.566) 2.504 1.658 ( 0.731 0.175 -1.505) 1.683 1.726 ( -0.262 -1.198 -0.686) 1.405 1.766 ( 1.737 5.999 0.138) 6.247 1.784 ( -0.402 0.013 1.784) 1.829 1.837 ( -2.494 0.796 -0.678) 2.704 1.902 ( 0.847 3.310 -1.781) 3.853 1.992 ( -0.839 3.682 -0.765) 3.853 2.043 ( -0.365 0.757 -0.336) 0.905 2.077 ( -2.191 -1.454 -1.884) 3.234 2.108 ( 0.660 0.987 -0.644) 1.350 2.171 ( 2.205 -1.264 0.089) 2.543 2.231 ( 1.522 -5.461 2.481) 6.188 2.238 ( -1.564 2.792 0.787) 3.296 2.332 ( -0.547 0.604 1.155) 1.413 2.396 ( 1.391 -1.704 -0.479) 2.251 2.444 ( 0.320 -3.553 0.455) 3.597 2.495 ( -0.715 1.892 -1.323) 2.416 2.509 ( -0.209 1.854 0.501) 1.931 2.544 ( 0.312 1.861 -0.977) 2.125 2.610 ( 0.357 0.816 0.241) 0.923 2.633 ( -1.790 -3.158 -3.365) 4.950 2.678 ( -0.963 -1.280 -0.102) 1.605 2.713 ( -0.244 2.138 0.315) 2.175 2.844 ( 0.285 -1.568 -1.188) 1.988 2.932 ( -1.011 1.606 1.158) 2.223 2.937 ( 1.001 3.259 0.695) 3.479 3.055 ( -1.069 -2.629 0.168) 2.844 3.076 ( 1.651 -3.183 0.161) 3.589 3.128 ( -0.949 2.601 2.981) 4.068 3.173 ( 1.661 1.339 2.257) 3.106 5.244 ( 0.320 2.482 0.301) 2.521 5.282 ( 0.196 0.819 -0.454) 0.957 5.690 ( 0.320 1.839 1.404) 2.336 5.765 ( -0.658 -1.788 -0.403) 1.947 6.165 ( -0.595 0.044 -0.580) 0.831 6.177 ( -0.152 -0.677 -1.030) 1.242 ======================= Grid point 84 (42/84) ======================= q-point: (-0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.858 3.057 -2.471) 4.023 0.667 ( 0.563 -2.040 3.223) 3.855 0.709 ( 2.811 3.810 -0.506) 4.762 0.776 ( 2.167 1.071 3.454) 4.216 0.835 ( -4.499 4.788 -1.450) 6.728 0.924 ( 1.134 1.674 0.806) 2.177 1.024 ( 0.126 1.391 0.653) 1.542 1.073 ( -2.543 -3.141 0.232) 4.048 1.128 ( 4.339 -3.335 -0.953) 5.555 1.176 ( 3.262 -3.680 -0.613) 4.955 1.266 ( 0.679 -4.142 3.539) 5.490 1.297 ( -1.186 -5.367 0.644) 5.534 1.360 ( -1.056 -0.096 1.439) 1.788 1.386 ( 0.704 -0.557 0.406) 0.985 1.425 ( -0.807 -2.001 -2.956) 3.659 1.461 ( -0.377 -2.154 -0.140) 2.191 1.615 ( -0.682 0.289 1.840) 1.984 1.632 ( 1.194 -1.434 0.117) 1.869 1.659 ( 0.434 -0.949 -0.809) 1.321 1.722 ( -0.301 -2.453 -0.902) 2.631 1.775 ( -1.068 4.222 -2.050) 4.813 1.792 ( -0.453 3.776 1.658) 4.149 1.811 ( 1.399 0.734 1.372) 2.093 1.905 ( 1.101 2.065 -1.775) 2.937 1.934 ( -3.184 1.498 -1.391) 3.784 1.979 ( -4.892 2.015 0.483) 5.313 2.050 ( 1.091 0.177 -0.582) 1.249 2.134 ( 1.255 -3.170 -0.904) 3.527 2.185 ( -0.080 -2.638 -0.301) 2.656 2.237 ( -0.448 -0.137 1.613) 1.680 2.272 ( 0.345 -2.956 0.698) 3.057 2.354 ( 0.895 -0.882 1.317) 1.820 2.406 ( 0.092 0.271 -0.477) 0.557 2.437 ( -3.335 1.102 1.907) 3.996 2.480 ( 1.358 0.729 -2.139) 2.636 2.486 ( -1.985 0.977 -0.369) 2.243 2.524 ( -0.474 2.402 -1.503) 2.873 2.569 ( -1.057 -1.274 -0.726) 1.808 2.628 ( 0.467 -0.259 1.696) 1.778 2.667 ( 0.300 -0.443 -1.604) 1.691 2.713 ( -1.057 -0.853 1.903) 2.338 2.810 ( -2.104 -3.320 -2.449) 4.631 2.918 ( -1.365 1.795 0.245) 2.268 2.960 ( 0.415 2.697 0.887) 2.869 3.029 ( -2.015 -2.943 0.302) 3.579 3.083 ( 0.080 -1.743 -0.954) 1.989 3.188 ( 3.196 4.178 2.823) 5.970 3.265 ( 5.678 1.395 1.793) 6.115 5.248 ( -0.389 2.064 0.100) 2.102 5.288 ( 1.192 0.409 -0.299) 1.295 5.701 ( -1.533 0.681 1.588) 2.309 5.743 ( -0.784 -0.777 0.185) 1.119 6.157 ( 0.494 0.248 -0.619) 0.831 6.172 ( 1.016 -0.555 -1.458) 1.862 ======================= Grid point 85 (43/84) ======================= q-point: (-0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -1.221 8.052 -1.357) 8.257 0.683 ( -7.017 7.673 2.775) 10.761 0.726 ( 4.867 -1.511 0.135) 5.098 0.831 ( 2.952 1.035 1.844) 3.631 0.883 ( 7.599 2.686 -1.234) 8.154 0.932 ( -0.641 2.166 0.036) 2.259 1.021 ( -0.686 0.191 1.993) 2.116 1.122 ( 2.791 -1.821 4.168) 5.336 1.175 ( 2.058 -3.560 -2.336) 4.729 1.196 ( 1.708 -3.584 -0.994) 4.092 1.253 ( -3.781 0.472 1.000) 3.939 1.313 ( -1.402 -3.044 1.635) 3.729 1.332 ( 0.573 -0.256 -2.581) 2.656 1.385 ( -0.788 -2.939 -2.022) 3.653 1.442 ( 2.551 -1.882 1.529) 3.519 1.474 ( 4.764 -3.506 0.487) 5.935 1.596 ( -3.141 0.680 -0.775) 3.306 1.643 ( -1.178 -0.216 0.506) 1.300 1.664 ( 0.359 -0.542 2.988) 3.058 1.689 ( -2.266 -2.397 -0.919) 3.424 1.746 ( 0.274 3.519 -3.944) 5.293 1.792 ( -1.578 2.247 1.570) 3.163 1.831 ( 0.485 -4.709 0.977) 4.834 1.872 ( -1.295 -1.806 -0.311) 2.244 1.929 ( -2.494 2.817 1.633) 4.102 1.965 ( 4.127 4.846 0.997) 6.442 2.050 ( -0.649 3.284 -1.426) 3.639 2.134 ( 0.568 -5.962 0.195) 5.992 2.157 ( -4.701 -4.060 1.786) 6.463 2.251 ( -0.114 -4.450 -1.097) 4.585 2.267 ( 0.886 2.355 -0.707) 2.614 2.355 ( -4.952 1.939 0.200) 5.322 2.370 ( -0.285 -1.108 0.703) 1.343 2.411 ( 1.226 1.326 -2.036) 2.722 2.449 ( -1.294 0.620 0.994) 1.746 2.489 ( 0.491 1.085 -1.124) 1.637 2.540 ( -1.243 -1.141 0.101) 1.690 2.561 ( 1.352 2.126 2.704) 3.696 2.633 ( -1.067 1.116 -0.211) 1.559 2.667 ( 1.340 -2.808 -1.639) 3.517 2.702 ( -4.049 -0.858 0.424) 4.160 2.748 ( -1.794 -4.509 1.435) 5.060 2.899 ( -0.987 1.817 0.012) 2.068 2.962 ( -0.976 -0.203 0.291) 1.039 3.010 ( -0.587 -0.468 0.427) 0.864 3.066 ( -0.305 -1.216 -1.430) 1.901 3.269 ( 3.710 5.128 0.929) 6.397 3.378 ( 6.765 0.744 -0.818) 6.855 5.232 ( -1.096 2.415 -0.445) 2.690 5.308 ( 1.193 -0.657 -0.307) 1.397 5.675 ( -1.836 1.749 0.092) 2.537 5.758 ( 0.401 -1.969 1.902) 2.767 6.169 ( 1.091 0.354 0.553) 1.274 6.176 ( 1.323 -0.119 -1.128) 1.742 ======================= Grid point 86 (44/84) ======================= q-point: (-0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 2.705 12.871 1.069) 13.195 0.584 ( -5.188 12.645 -1.029) 13.706 0.797 ( 1.743 0.069 -0.685) 1.874 0.882 ( 0.511 -2.463 -0.427) 2.551 0.921 ( -1.636 6.029 5.766) 8.501 0.971 ( 5.447 2.041 0.501) 5.838 1.103 ( 2.292 -2.151 0.701) 3.220 1.154 ( 0.601 -3.792 -2.195) 4.423 1.164 ( 1.138 3.823 -0.556) 4.027 1.203 ( 0.137 -0.386 -4.759) 4.777 1.214 ( -0.446 0.522 -1.027) 1.235 1.299 ( 1.285 -2.954 1.382) 3.505 1.333 ( 1.451 -3.652 -0.295) 3.941 1.390 ( -0.186 -4.314 4.382) 6.152 1.510 ( 1.789 -2.999 0.588) 3.541 1.535 ( -1.460 0.636 0.681) 1.732 1.564 ( 3.419 -2.456 -0.244) 4.217 1.618 ( -2.135 0.250 -0.444) 2.195 1.646 ( -1.092 -3.867 1.810) 4.407 1.677 ( -0.945 0.484 -1.389) 1.748 1.730 ( 1.261 3.130 -0.155) 3.378 1.768 ( -3.863 0.241 1.721) 4.236 1.847 ( -3.266 2.253 3.051) 5.006 1.868 ( 0.660 -5.173 0.478) 5.237 1.908 ( 0.489 -2.865 0.145) 2.910 2.014 ( -1.651 0.617 0.033) 1.763 2.041 ( 2.324 4.418 -0.766) 5.051 2.104 ( -2.809 -1.050 2.612) 3.977 2.154 ( 0.861 -2.476 -0.220) 2.631 2.195 ( -1.779 5.390 -2.047) 6.034 2.271 ( -1.121 -5.681 -0.748) 5.839 2.316 ( -0.725 2.261 0.678) 2.469 2.365 ( -0.953 2.059 -0.467) 2.317 2.392 ( -0.588 -2.408 -0.599) 2.550 2.465 ( -0.448 0.689 -0.899) 1.218 2.481 ( 0.605 -1.133 1.031) 1.647 2.509 ( -0.412 -2.527 0.059) 2.561 2.594 ( -2.153 -1.581 -2.211) 3.468 2.611 ( -2.168 1.633 2.208) 3.499 2.631 ( 1.177 0.247 0.823) 1.458 2.675 ( -0.655 -1.461 -0.199) 1.613 2.752 ( -1.971 -2.535 2.687) 4.187 2.888 ( -0.545 1.998 0.269) 2.088 2.948 ( -0.455 -1.768 -0.677) 1.947 3.013 ( -0.173 0.537 1.041) 1.184 3.057 ( 0.266 -0.989 0.718) 1.251 3.324 ( 2.452 5.628 -0.543) 6.163 3.461 ( 5.761 -0.800 -3.501) 6.789 5.207 ( -1.077 3.201 -0.345) 3.395 5.311 ( 0.164 -1.483 -1.397) 2.044 5.653 ( -0.459 2.671 -0.797) 2.825 5.765 ( -0.145 -3.015 -2.409) 3.862 6.194 ( 0.759 0.684 1.361) 1.702 6.219 ( 1.988 -0.618 3.963) 4.476 ======================= Grid point 87 (45/84) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.875 -3.201 -3.240) 4.925 0.695 ( -1.875 3.201 -3.240) 4.925 0.768 ( 1.325 -3.829 1.003) 4.174 0.768 ( 1.325 3.829 1.003) 4.174 0.925 ( -2.117 -3.237 -4.588) 6.001 0.925 ( -2.117 3.237 -4.588) 6.001 1.136 ( 0.026 -2.694 -1.503) 3.085 1.136 ( 0.026 2.694 -1.503) 3.085 1.219 ( -3.286 -2.815 -1.119) 4.469 1.219 ( -3.286 2.815 -1.119) 4.469 1.290 ( 0.673 -1.694 3.687) 4.113 1.290 ( 0.673 1.694 3.687) 4.113 1.369 ( 4.017 -7.135 6.247) 10.299 1.369 ( 4.017 7.135 6.247) 10.299 1.476 ( -1.331 -1.103 0.777) 1.895 1.476 ( -1.331 1.103 0.777) 1.895 1.626 ( 2.453 -1.711 0.771) 3.088 1.626 ( 2.453 1.711 0.771) 3.088 1.658 ( -1.095 -1.081 1.534) 2.173 1.658 ( -1.095 1.081 1.534) 2.173 1.747 ( -2.070 -4.223 -1.207) 4.855 1.747 ( -2.070 4.223 -1.207) 4.855 1.819 ( -0.652 -3.265 0.827) 3.430 1.819 ( -0.652 3.265 0.827) 3.430 1.942 ( 0.056 -2.562 3.601) 4.419 1.942 ( 0.056 2.562 3.601) 4.419 2.077 ( -2.730 -3.705 0.589) 4.640 2.077 ( -2.730 3.705 0.589) 4.640 2.201 ( 1.596 -1.818 -1.210) 2.705 2.201 ( 1.596 1.818 -1.210) 2.705 2.247 ( 0.412 -5.264 -2.690) 5.925 2.247 ( 0.412 5.264 -2.690) 5.925 2.372 ( -1.162 -2.379 0.405) 2.678 2.372 ( -1.162 2.379 0.405) 2.678 2.469 ( 0.958 -1.585 0.094) 1.854 2.469 ( 0.958 1.585 0.094) 1.854 2.529 ( 1.353 -3.239 -1.430) 3.791 2.529 ( 1.353 3.239 -1.430) 3.791 2.618 ( -0.105 -1.161 0.970) 1.517 2.618 ( -0.105 1.161 0.970) 1.517 2.691 ( -1.892 -1.933 1.453) 3.070 2.691 ( -1.892 1.933 1.453) 3.070 2.918 ( -0.355 -1.069 0.699) 1.326 2.918 ( -0.355 1.069 0.699) 1.326 3.058 ( 0.146 -2.092 2.626) 3.360 3.058 ( 0.146 2.092 2.626) 3.360 3.428 ( 0.440 -4.075 -2.244) 4.673 3.428 ( 0.440 4.075 -2.244) 4.673 5.253 ( 0.138 -2.528 -0.829) 2.664 5.253 ( 0.138 2.528 -0.829) 2.664 5.679 ( -0.003 -2.093 -2.898) 3.575 5.679 ( -0.003 2.093 -2.898) 3.575 6.253 ( -0.501 -1.699 3.977) 4.354 6.253 ( -0.501 1.699 3.977) 4.354 ======================= Grid point 89 (46/84) ======================= q-point: ( 0.12 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 1.563 -4.122 -0.682) 4.460 0.659 ( 1.563 4.122 -0.682) 4.460 0.779 ( -2.761 -5.604 1.491) 6.422 0.779 ( -2.761 5.604 1.491) 6.422 0.868 ( 1.301 -1.357 -2.659) 3.256 0.868 ( 1.301 1.357 -2.659) 3.256 1.056 ( -5.494 -4.672 -2.686) 7.695 1.056 ( -5.494 4.672 -2.686) 7.695 1.196 ( 0.393 -2.407 1.075) 2.665 1.196 ( 0.393 2.407 1.075) 2.665 1.267 ( -5.301 -0.355 1.282) 5.465 1.267 ( -5.301 0.355 1.282) 5.465 1.462 ( -1.269 -2.575 0.599) 2.932 1.462 ( -1.269 2.575 0.599) 2.932 1.499 ( 0.454 -3.583 1.442) 3.889 1.499 ( 0.454 3.583 1.442) 3.889 1.625 ( -0.571 -4.162 3.388) 5.396 1.625 ( -0.571 4.162 3.388) 5.396 1.658 ( -0.466 -2.473 1.021) 2.716 1.658 ( -0.466 2.473 1.021) 2.716 1.767 ( 3.054 -4.610 0.545) 5.556 1.767 ( 3.054 4.610 0.545) 5.556 1.837 ( 1.969 -2.227 0.805) 3.080 1.837 ( 1.969 2.227 0.805) 3.080 1.985 ( 0.441 -0.911 2.655) 2.842 1.985 ( 0.441 0.911 2.655) 2.842 2.035 ( -2.553 -5.747 0.455) 6.305 2.035 ( -2.553 5.747 0.455) 6.305 2.191 ( -1.088 -3.764 -1.009) 4.046 2.191 ( -1.088 3.764 -1.009) 4.046 2.263 ( 5.075 -4.443 -2.701) 7.265 2.263 ( 5.075 4.443 -2.701) 7.265 2.358 ( -0.932 -3.310 0.405) 3.462 2.358 ( -0.932 3.310 0.405) 3.462 2.486 ( 1.754 -1.219 -1.367) 2.536 2.486 ( 1.754 1.219 -1.367) 2.536 2.532 ( -0.372 -0.597 -0.119) 0.713 2.532 ( -0.372 0.597 -0.119) 0.713 2.646 ( 0.669 -2.101 1.734) 2.805 2.646 ( 0.669 2.101 1.734) 2.805 2.683 ( 0.614 -1.316 1.137) 1.844 2.683 ( 0.614 1.316 1.137) 1.844 2.926 ( 0.273 -1.014 0.775) 1.305 2.926 ( 0.273 1.014 0.775) 1.305 3.081 ( -0.864 -3.004 2.081) 3.755 3.081 ( -0.864 3.004 2.081) 3.755 3.373 ( -3.666 -3.487 -2.669) 5.721 3.373 ( -3.666 3.487 -2.669) 5.721 5.257 ( 1.255 -1.530 -0.637) 2.079 5.257 ( 1.255 1.530 -0.637) 2.079 5.659 ( 1.106 -1.499 -1.851) 2.627 5.659 ( 1.106 1.499 -1.851) 2.627 6.266 ( -2.685 -1.414 3.099) 4.337 6.266 ( -2.685 1.414 3.099) 4.337 ======================= Grid point 91 (47/84) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -2.925 -1.041 4.111) 5.151 0.698 ( -2.925 1.041 4.111) 5.151 0.753 ( 0.359 -0.835 0.143) 0.920 0.753 ( 0.359 0.835 0.143) 0.920 0.853 ( -0.497 -3.454 -3.372) 4.853 0.853 ( -0.497 3.454 -3.372) 4.853 0.984 ( 0.102 -4.398 1.529) 4.657 0.984 ( 0.102 4.398 1.529) 4.657 1.179 ( -3.602 -0.888 -1.286) 3.926 1.179 ( -3.602 0.888 -1.286) 3.926 1.230 ( 0.401 -3.638 2.708) 4.553 1.230 ( 0.401 3.638 2.708) 4.553 1.402 ( -3.190 -1.491 -2.043) 4.070 1.402 ( -3.190 1.491 -2.043) 4.070 1.487 ( -2.795 -0.410 1.098) 3.031 1.487 ( -2.795 0.410 1.098) 3.031 1.638 ( -1.425 -0.911 1.239) 2.096 1.638 ( -1.425 0.911 1.239) 2.096 1.697 ( 1.089 -0.897 1.867) 2.340 1.697 ( 1.089 0.897 1.867) 2.340 1.785 ( -0.892 -2.083 -0.396) 2.300 1.785 ( -0.892 2.083 -0.396) 2.300 1.909 ( 4.849 -4.544 0.207) 6.649 1.909 ( 4.849 4.544 0.207) 6.649 1.987 ( -0.020 -3.851 0.456) 3.878 1.987 ( -0.020 3.851 0.456) 3.878 2.049 ( -0.014 -4.867 2.743) 5.587 2.049 ( -0.014 4.867 2.743) 5.587 2.165 ( -0.565 -3.756 -0.504) 3.831 2.165 ( -0.565 3.756 -0.504) 3.831 2.316 ( 2.952 -2.159 -1.422) 3.924 2.316 ( 2.952 2.159 -1.422) 3.924 2.352 ( -0.115 -2.810 0.099) 2.814 2.352 ( -0.115 2.810 0.099) 2.814 2.502 ( 2.253 -1.628 -0.193) 2.786 2.502 ( 2.253 1.628 -0.193) 2.786 2.529 ( 0.260 -2.089 -0.183) 2.113 2.529 ( 0.260 2.089 -0.183) 2.113 2.653 ( -0.189 -2.149 0.162) 2.163 2.653 ( -0.189 2.149 0.162) 2.163 2.742 ( 2.542 -3.103 2.048) 4.504 2.742 ( 2.542 3.103 2.048) 4.504 2.941 ( 0.633 -1.115 0.557) 1.398 2.941 ( 0.633 1.115 0.557) 1.398 3.072 ( -1.958 -3.327 0.418) 3.883 3.072 ( -1.958 3.327 0.418) 3.883 3.262 ( -5.740 -2.600 -1.883) 6.577 3.262 ( -5.740 2.600 -1.883) 6.577 5.272 ( 0.954 -1.517 -0.321) 1.821 5.272 ( 0.954 1.517 -0.321) 1.821 5.676 ( 2.213 -2.058 -0.281) 3.035 5.676 ( 2.213 2.058 -0.281) 3.035 6.238 ( -3.409 -0.691 1.328) 3.723 6.238 ( -3.409 0.691 1.328) 3.723 ======================= Grid point 93 (48/84) ======================= q-point: ( 0.38 -0.50 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -6.070 -2.037 3.650) 7.370 0.657 ( -6.070 2.037 3.650) 7.370 0.707 ( -2.735 -1.086 -1.197) 3.178 0.707 ( -2.735 1.086 -1.197) 3.178 0.865 ( 3.618 -5.472 -1.017) 6.639 0.865 ( 3.618 5.472 -1.017) 6.639 1.050 ( 1.353 -4.299 3.169) 5.509 1.050 ( 1.353 4.299 3.169) 5.509 1.141 ( 1.386 -4.755 -1.499) 5.174 1.141 ( 1.386 4.755 -1.499) 5.174 1.265 ( -0.486 -3.273 2.292) 4.025 1.265 ( -0.486 3.273 2.292) 4.025 1.327 ( -2.661 -4.620 -1.707) 5.598 1.327 ( -2.661 4.620 -1.707) 5.598 1.446 ( -2.561 -1.534 0.999) 3.148 1.446 ( -2.561 1.534 0.999) 3.148 1.618 ( -2.086 -1.749 0.773) 2.830 1.618 ( -2.086 1.749 0.773) 2.830 1.703 ( -0.733 -2.174 -0.947) 2.482 1.703 ( -0.733 2.174 -0.947) 2.482 1.771 ( 0.056 -0.545 0.430) 0.696 1.771 ( 0.056 0.545 0.430) 0.696 1.968 ( 2.768 -7.790 -1.633) 8.427 1.968 ( 2.768 7.790 -1.633) 8.427 2.012 ( 1.534 -3.894 -0.313) 4.197 2.012 ( 1.534 3.894 -0.313) 4.197 2.061 ( -0.813 -3.489 1.951) 4.079 2.061 ( -0.813 3.489 1.951) 4.079 2.159 ( -0.599 -2.742 0.674) 2.886 2.159 ( -0.599 2.742 0.674) 2.886 2.329 ( -0.215 -3.931 0.164) 3.940 2.329 ( -0.215 3.931 0.164) 3.940 2.353 ( 0.823 -1.533 -0.296) 1.765 2.353 ( 0.823 1.533 -0.296) 1.765 2.527 ( 0.296 -0.535 -0.659) 0.899 2.527 ( 0.296 0.535 -0.659) 0.899 2.565 ( 3.190 -2.943 0.715) 4.398 2.565 ( 3.190 2.943 0.715) 4.398 2.648 ( -0.429 -1.623 -0.283) 1.702 2.648 ( -0.429 1.623 -0.283) 1.702 2.786 ( 0.958 -3.805 0.298) 3.936 2.786 ( 0.958 3.805 0.298) 3.936 2.960 ( 0.816 -1.076 0.555) 1.460 2.960 ( 0.816 1.076 0.555) 1.460 3.034 ( -1.899 -2.225 -0.292) 2.940 3.034 ( -1.899 2.225 -0.292) 2.940 3.173 ( -3.805 -1.536 1.168) 4.267 3.173 ( -3.805 1.536 1.168) 4.267 5.279 ( 0.279 -1.464 -0.257) 1.513 5.279 ( 0.279 1.464 -0.257) 1.513 5.712 ( 1.617 -2.594 0.313) 3.073 5.712 ( 1.617 2.594 0.313) 3.073 6.195 ( -2.314 -0.345 -0.011) 2.340 6.195 ( -2.314 0.345 -0.011) 2.340 ======================= Grid point 95 (49/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -3.804 -3.980 2.587) 6.083 0.606 ( -3.804 3.981 2.587) 6.083 0.700 ( 1.949 -2.248 1.329) 3.259 0.700 ( 1.949 2.248 1.329) 3.259 0.918 ( 3.434 -6.414 0.152) 7.277 0.918 ( 3.434 6.414 0.152) 7.277 1.042 ( -4.595 -4.267 0.112) 6.272 1.042 ( -4.595 4.267 0.112) 6.272 1.144 ( 1.295 -4.514 -2.848) 5.492 1.144 ( 1.295 4.514 -2.848) 5.492 1.247 ( -2.332 -3.773 -0.281) 4.444 1.247 ( -2.332 3.773 -0.281) 4.444 1.314 ( 1.119 -2.429 1.873) 3.265 1.314 ( 1.119 2.429 1.873) 3.265 1.448 ( -0.334 -2.491 2.010) 3.218 1.448 ( -0.334 2.491 2.010) 3.218 1.595 ( -0.881 -1.922 0.319) 2.139 1.595 ( -0.881 1.922 0.319) 2.139 1.679 ( 0.065 -2.110 -1.210) 2.433 1.679 ( 0.065 2.110 -1.210) 2.433 1.790 ( 0.366 -1.006 1.398) 1.761 1.790 ( 0.366 1.006 1.398) 1.761 1.955 ( -0.901 -7.353 -2.379) 7.780 1.955 ( -0.901 7.353 -2.379) 7.780 2.014 ( 0.476 -3.442 -2.270) 4.151 2.014 ( 0.476 3.442 -2.270) 4.151 2.072 ( 0.588 -3.457 -0.074) 3.507 2.072 ( 0.588 3.457 -0.074) 3.507 2.164 ( -1.853 -2.420 3.246) 4.453 2.164 ( -1.853 2.420 3.246) 4.453 2.319 ( -0.468 -3.568 -0.344) 3.615 2.319 ( -0.468 3.568 -0.344) 3.615 2.384 ( 2.027 -1.304 1.188) 2.687 2.384 ( 2.027 1.304 1.188) 2.687 2.519 ( -0.350 -0.487 -0.917) 1.096 2.519 ( -0.350 0.487 -0.917) 1.096 2.578 ( -0.885 -1.985 -1.394) 2.582 2.578 ( -0.885 1.985 -1.394) 2.582 2.640 ( -0.351 -2.178 0.322) 2.230 2.640 ( -0.351 2.178 0.322) 2.230 2.784 ( -0.461 -4.259 -1.297) 4.476 2.784 ( -0.461 4.259 -1.297) 4.476 2.974 ( -0.485 -1.535 0.797) 1.796 2.974 ( -0.485 1.535 0.797) 1.796 3.022 ( 0.278 -1.690 0.369) 1.752 3.022 ( 0.278 1.690 0.369) 1.752 3.172 ( 0.665 -1.472 3.457) 3.815 3.172 ( 0.665 1.472 3.457) 3.815 5.279 ( 0.190 -1.133 -0.296) 1.187 5.279 ( 0.190 1.133 -0.296) 1.187 5.728 ( -0.070 -2.126 0.259) 2.143 5.728 ( -0.070 2.126 0.259) 2.143 6.168 ( -0.486 -0.323 -0.550) 0.802 6.168 ( -0.486 0.323 -0.550) 0.802 ======================= Grid point 97 (50/84) ======================= q-point: (-0.38 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.789 -5.077 0.808) 5.201 0.585 ( -0.789 5.077 0.808) 5.201 0.779 ( 3.333 -1.736 2.344) 4.429 0.779 ( 3.333 1.736 2.344) 4.430 0.936 ( -2.698 -4.190 -1.503) 5.206 0.936 ( -2.698 4.190 -1.503) 5.206 1.008 ( 2.468 -3.217 4.050) 5.730 1.008 ( 2.468 3.217 4.050) 5.730 1.119 ( -0.628 -4.494 -2.872) 5.370 1.119 ( -0.628 4.494 -2.872) 5.370 1.235 ( 0.668 -1.209 1.340) 1.925 1.235 ( 0.668 1.209 1.340) 1.925 1.362 ( 1.798 -0.684 1.378) 2.366 1.362 ( 1.798 0.684 1.378) 2.366 1.431 ( -1.547 -1.240 -1.853) 2.714 1.431 ( -1.547 1.240 -1.853) 2.714 1.615 ( 1.485 -0.470 1.577) 2.216 1.615 ( 1.485 0.470 1.577) 2.216 1.673 ( -0.772 -2.251 -0.122) 2.383 1.673 ( -0.772 2.251 -0.122) 2.383 1.797 ( -0.688 -0.495 0.131) 0.858 1.797 ( -0.688 0.495 0.131) 0.858 1.903 ( -1.968 -4.636 -2.744) 5.735 1.903 ( -1.968 4.636 -2.744) 5.735 2.002 ( 0.220 -3.786 0.094) 3.794 2.002 ( 0.220 3.786 0.094) 3.794 2.073 ( 0.302 -8.180 -0.752) 8.220 2.073 ( 0.302 8.180 -0.752) 8.220 2.146 ( -3.485 -2.171 1.906) 4.527 2.146 ( -3.485 2.171 1.906) 4.527 2.316 ( 0.507 -3.036 -0.283) 3.091 2.316 ( 0.507 3.036 -0.283) 3.091 2.429 ( 0.610 -1.676 1.114) 2.103 2.429 ( 0.610 1.676 1.114) 2.103 2.492 ( -0.929 -0.522 -0.682) 1.266 2.492 ( -0.929 0.522 -0.682) 1.266 2.560 ( -0.032 -0.888 0.193) 0.909 2.560 ( -0.032 0.888 0.193) 0.909 2.637 ( -0.764 -1.814 0.842) 2.141 2.637 ( -0.764 1.814 0.842) 2.141 2.743 ( -2.182 -3.329 -1.778) 4.359 2.743 ( -2.183 3.329 -1.778) 4.359 2.959 ( -1.842 -2.470 0.535) 3.127 2.959 ( -1.842 2.470 0.535) 3.127 3.034 ( 0.664 -2.993 -0.258) 3.076 3.034 ( 0.664 2.993 -0.258) 3.076 3.255 ( 4.229 -2.418 2.798) 5.617 3.255 ( 4.229 2.418 2.798) 5.617 5.280 ( 0.237 -1.246 -0.258) 1.294 5.280 ( 0.237 1.246 -0.258) 1.294 5.722 ( -0.959 -1.319 0.574) 1.729 5.722 ( -0.959 1.319 0.574) 1.729 6.163 ( 0.690 -0.372 -0.754) 1.088 6.163 ( 0.690 0.372 -0.754) 1.088 ======================= Grid point 99 (51/84) ======================= q-point: (-0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 3.375 -8.144 0.677) 8.841 0.613 ( 3.375 8.144 0.677) 8.841 0.819 ( -1.517 -3.916 2.288) 4.783 0.819 ( -1.517 3.916 2.288) 4.783 0.928 ( 1.874 -2.910 0.808) 3.554 0.928 ( 1.874 2.910 0.808) 3.554 1.060 ( 1.960 -3.937 -2.313) 4.969 1.060 ( 1.960 3.937 -2.313) 4.969 1.142 ( 2.420 -3.217 5.091) 6.491 1.142 ( 2.420 3.217 5.091) 6.491 1.269 ( 0.372 -0.940 1.875) 2.130 1.269 ( 0.372 0.940 1.875) 2.130 1.352 ( -1.345 -0.943 -4.938) 5.204 1.352 ( -1.345 0.943 -4.938) 5.204 1.433 ( 3.709 -1.287 0.731) 3.994 1.433 ( 3.709 1.287 0.731) 3.994 1.632 ( -3.807 -2.741 -0.204) 4.695 1.632 ( -3.807 2.741 -0.204) 4.695 1.652 ( 0.173 -1.245 1.873) 2.256 1.652 ( 0.173 1.245 1.873) 2.256 1.780 ( -0.800 -0.623 -0.723) 1.245 1.780 ( -0.800 0.623 -0.723) 1.245 1.839 ( -1.149 -2.785 -1.788) 3.503 1.839 ( -1.149 2.785 -1.788) 3.503 2.002 ( -3.469 -5.558 1.737) 6.778 2.002 ( -3.469 5.558 1.737) 6.778 2.085 ( -0.291 -4.969 3.472) 6.069 2.085 ( -0.291 4.969 3.472) 6.069 2.126 ( 1.942 -5.180 -1.627) 5.767 2.126 ( 1.942 5.180 -1.627) 5.767 2.320 ( 0.179 -2.836 -1.002) 3.013 2.320 ( 0.179 2.836 -1.002) 3.013 2.412 ( -2.339 -1.612 1.057) 3.031 2.412 ( -2.339 1.612 1.057) 3.031 2.478 ( -1.333 -1.482 -0.809) 2.151 2.478 ( -1.333 1.482 -0.809) 2.151 2.567 ( 0.422 -2.779 -0.455) 2.847 2.567 ( 0.422 2.779 -0.455) 2.847 2.638 ( -0.506 -0.773 0.724) 1.174 2.638 ( -0.506 0.773 0.724) 1.174 2.691 ( -2.417 -0.753 0.906) 2.689 2.691 ( -2.417 0.753 0.906) 2.689 2.935 ( -1.545 -2.010 0.442) 2.573 2.935 ( -1.545 2.010 0.442) 2.573 3.034 ( -0.013 -2.067 -0.529) 2.134 3.034 ( -0.013 2.067 -0.529) 2.134 3.351 ( 4.859 -3.293 0.207) 5.873 3.351 ( 4.859 3.293 0.207) 5.873 5.278 ( -0.204 -2.295 -0.213) 2.313 5.278 ( -0.204 2.295 -0.213) 2.313 5.716 ( -0.524 -2.438 0.522) 2.548 5.716 ( -0.524 2.438 0.522) 2.548 6.174 ( 1.170 -0.186 0.014) 1.185 6.174 ( 1.170 0.186 0.014) 1.185 ======================= Grid point 101 (52/84) ======================= q-point: (-0.12 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 3.653 -9.773 0.943) 10.475 0.690 ( 3.653 9.773 0.943) 10.475 0.790 ( -2.968 -8.519 -0.621) 9.043 0.790 ( -2.968 8.519 -0.621) 9.043 0.969 ( 2.513 -5.314 -2.163) 6.264 0.969 ( 2.513 5.314 -2.163) 6.264 1.109 ( 3.845 -2.654 1.506) 4.909 1.109 ( 3.845 2.654 1.506) 4.909 1.219 ( -1.306 -3.681 3.826) 5.468 1.219 ( -1.306 3.681 3.826) 5.468 1.267 ( 0.873 -2.560 -1.583) 3.134 1.267 ( 0.873 2.560 -1.583) 3.134 1.291 ( 0.357 -5.966 -0.525) 6.000 1.291 ( 0.357 5.966 -0.525) 6.000 1.509 ( 0.354 -2.743 1.625) 3.208 1.509 ( 0.354 2.743 1.625) 3.208 1.562 ( -1.036 -2.128 0.513) 2.422 1.562 ( -1.036 2.128 0.513) 2.422 1.665 ( -0.074 -1.932 -0.171) 1.941 1.665 ( -0.074 1.932 -0.171) 1.941 1.775 ( -0.541 -2.477 1.913) 3.177 1.775 ( -0.541 2.477 1.913) 3.177 1.825 ( -0.200 -4.702 -0.635) 4.749 1.825 ( -0.200 4.702 -0.635) 4.749 1.941 ( -4.326 -5.797 1.883) 7.475 1.941 ( -4.326 5.797 1.883) 7.475 2.103 ( -1.943 -1.708 2.414) 3.538 2.103 ( -1.943 1.708 2.414) 3.538 2.170 ( 3.798 -5.124 -1.127) 6.477 2.170 ( 3.798 5.124 -1.127) 6.477 2.287 ( -1.715 -4.245 -1.890) 4.953 2.287 ( -1.715 4.245 -1.890) 4.953 2.391 ( -2.446 -3.061 1.399) 4.160 2.391 ( -2.446 3.061 1.399) 4.160 2.453 ( 0.465 -2.636 -0.264) 2.690 2.453 ( 0.465 2.636 -0.264) 2.690 2.547 ( -0.095 -3.963 -3.081) 5.021 2.547 ( -0.095 3.963 -3.081) 5.021 2.622 ( -1.079 -0.280 0.200) 1.133 2.622 ( -1.079 0.280 0.200) 1.133 2.694 ( -1.493 -3.045 3.226) 4.681 2.694 ( -1.493 3.045 3.226) 4.681 2.921 ( -0.859 -1.531 0.635) 1.867 2.921 ( -0.859 1.531 0.635) 1.867 3.033 ( 0.088 -1.404 0.913) 1.677 3.033 ( 0.088 1.404 0.913) 1.677 3.414 ( 3.548 -3.911 -1.612) 5.521 3.414 ( 3.548 3.911 -1.612) 5.521 5.267 ( -0.641 -3.005 -0.487) 3.111 5.267 ( -0.641 3.005 -0.487) 3.111 5.708 ( -0.148 -3.131 -1.465) 3.460 5.708 ( -0.148 3.131 -1.465) 3.460 6.207 ( 1.109 -0.715 2.494) 2.822 6.207 ( 1.109 0.715 2.494) 2.822 ======================= Grid point 119 (53/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -0.167 0.000 12.525) 12.527 0.550 ( 0.336 0.000 13.452) 13.456 0.719 ( 1.017 0.000 -10.343) 10.393 0.744 ( 0.577 0.000 -0.388) 0.695 0.836 ( 1.169 0.000 8.215) 8.298 0.965 ( -4.039 0.000 -3.216) 5.163 0.992 ( 2.243 0.000 -0.412) 2.280 1.053 ( 0.861 0.000 -2.891) 3.017 1.127 ( 3.363 0.000 0.961) 3.498 1.258 ( -3.176 0.000 -10.709) 11.170 1.299 ( 4.600 0.000 0.981) 4.703 1.330 ( -5.384 0.000 -1.698) 5.645 1.412 ( -3.375 0.000 -1.807) 3.828 1.434 ( 2.977 0.000 -3.161) 4.343 1.520 ( -1.474 0.000 2.566) 2.959 1.527 ( 0.173 0.000 1.350) 1.361 1.559 ( 1.773 0.000 -1.261) 2.175 1.585 ( 1.440 0.000 -4.756) 4.969 1.650 ( -4.198 0.000 2.293) 4.783 1.693 ( 2.933 0.000 -2.296) 3.725 1.787 ( 2.906 0.000 2.007) 3.532 1.802 ( -3.045 0.000 0.040) 3.045 1.825 ( -0.733 0.000 2.300) 2.414 1.857 ( 2.114 0.000 -0.791) 2.257 1.933 ( -2.126 0.000 0.800) 2.271 1.942 ( 2.792 0.000 -0.272) 2.805 1.995 ( 1.614 0.000 -0.797) 1.800 2.003 ( -0.766 0.000 -1.232) 1.450 2.184 ( -2.774 0.000 1.404) 3.109 2.201 ( 0.550 0.000 -0.752) 0.932 2.274 ( 2.415 0.000 3.072) 3.907 2.323 ( -0.483 0.000 -1.962) 2.021 2.450 ( -0.179 0.000 3.036) 3.041 2.504 ( -0.567 0.000 -2.031) 2.108 2.552 ( 2.997 0.000 1.999) 3.603 2.582 ( 0.263 0.000 -0.398) 0.477 2.593 ( -0.231 0.000 0.974) 1.001 2.605 ( -2.208 0.000 -0.905) 2.387 2.637 ( -1.957 0.000 0.544) 2.031 2.668 ( 0.305 0.000 -2.248) 2.269 2.732 ( 0.219 0.000 2.775) 2.784 2.777 ( 1.214 0.000 -2.348) 2.644 2.932 ( -3.440 0.000 -0.121) 3.442 2.940 ( 1.693 0.000 -1.321) 2.147 3.072 ( 1.299 0.000 0.094) 1.302 3.073 ( -0.539 0.000 -0.046) 0.541 3.147 ( -2.840 0.000 0.419) 2.871 3.168 ( 5.955 0.000 -1.730) 6.201 5.158 ( 3.232 0.000 0.865) 3.345 5.177 ( -1.729 0.000 -1.144) 2.073 5.605 ( 2.860 0.000 0.582) 2.919 5.618 ( -4.556 0.000 -0.784) 4.623 6.261 ( -0.642 0.000 4.557) 4.602 6.352 ( 0.757 0.000 -5.030) 5.086 ======================= Grid point 120 (54/84) ======================= q-point: ( 0.12 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -2.548 0.000 -12.107) 12.372 0.620 ( -1.166 0.000 10.120) 10.187 0.659 ( 1.990 0.000 -9.993) 10.189 0.725 ( 3.204 0.000 9.327) 9.862 0.850 ( -3.416 0.000 -1.890) 3.904 0.957 ( -4.141 0.000 0.069) 4.142 1.033 ( 1.389 0.000 -8.916) 9.023 1.050 ( 5.024 0.000 5.389) 7.367 1.095 ( -0.614 0.000 -5.871) 5.903 1.231 ( 1.889 0.000 6.008) 6.298 1.259 ( 0.729 0.000 1.832) 1.972 1.339 ( -1.409 0.000 1.839) 2.317 1.438 ( -4.727 0.000 -2.873) 5.532 1.439 ( 2.582 0.000 3.968) 4.734 1.499 ( 0.256 0.000 1.932) 1.949 1.514 ( -1.114 0.000 -2.373) 2.621 1.585 ( -0.786 0.000 -0.831) 1.144 1.595 ( -0.632 0.000 1.745) 1.856 1.617 ( 3.620 0.000 2.006) 4.139 1.653 ( 0.357 0.000 -2.016) 2.047 1.760 ( -0.592 0.000 -0.342) 0.684 1.825 ( 0.380 0.000 -0.244) 0.452 1.866 ( 0.867 0.000 0.169) 0.884 1.870 ( -1.401 0.000 -1.546) 2.086 1.924 ( 0.756 0.000 0.789) 1.093 1.950 ( -0.833 0.000 -2.488) 2.624 2.030 ( 5.520 0.000 -0.142) 5.522 2.038 ( 4.088 0.000 -1.209) 4.263 2.177 ( -0.467 0.000 1.875) 1.932 2.204 ( -1.265 0.000 0.888) 1.545 2.282 ( 1.050 0.000 -3.954) 4.091 2.321 ( 0.830 0.000 1.160) 1.426 2.464 ( -0.778 0.000 -2.262) 2.392 2.479 ( -1.017 0.000 3.123) 3.285 2.505 ( -3.832 0.000 -1.824) 4.244 2.525 ( -5.054 0.000 0.416) 5.071 2.605 ( -0.157 0.000 0.817) 0.832 2.634 ( 1.339 0.000 0.602) 1.468 2.638 ( -1.303 0.000 -0.899) 1.583 2.645 ( 0.143 0.000 1.449) 1.456 2.765 ( 1.003 0.000 1.335) 1.670 2.774 ( 1.589 0.000 -3.158) 3.535 2.905 ( -0.605 0.000 1.140) 1.291 2.959 ( -0.695 0.000 1.370) 1.536 3.066 ( 0.136 0.000 -0.905) 0.915 3.075 ( -3.521 0.000 -1.364) 3.776 3.100 ( 2.068 0.000 0.006) 2.068 3.190 ( 0.617 0.000 -2.847) 2.913 5.142 ( -0.288 0.000 -1.486) 1.514 5.212 ( 2.343 0.000 -0.362) 2.371 5.574 ( -0.615 0.000 0.298) 0.684 5.687 ( 4.680 0.000 2.183) 5.164 6.282 ( -2.955 0.000 3.864) 4.865 6.289 ( -1.436 0.000 -4.151) 4.392 ======================= Grid point 121 (55/84) ======================= q-point: ( 0.25 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 3.008 0.000 -8.052) 8.596 0.610 ( 4.295 0.000 -8.255) 9.306 0.686 ( -2.845 0.000 6.526) 7.119 0.732 ( -4.557 0.000 -1.323) 4.745 0.888 ( -3.843 0.000 0.187) 3.848 0.890 ( 0.902 0.000 -0.627) 1.099 0.976 ( 6.079 0.000 -1.108) 6.179 1.077 ( -0.645 0.000 -0.240) 0.689 1.108 ( 3.557 0.000 -0.250) 3.566 1.278 ( -5.807 0.000 -3.701) 6.886 1.287 ( 1.490 0.000 2.710) 3.092 1.342 ( -1.990 0.000 1.836) 2.708 1.405 ( -5.346 0.000 -0.068) 5.346 1.417 ( 3.106 0.000 6.735) 7.417 1.491 ( -0.586 0.000 -2.271) 2.346 1.540 ( 0.795 0.000 3.790) 3.872 1.584 ( -1.469 0.000 4.865) 5.082 1.602 ( 2.566 0.000 0.219) 2.575 1.708 ( 1.823 0.000 0.121) 1.827 1.728 ( 4.306 0.000 -0.578) 4.344 1.757 ( 1.811 0.000 -0.805) 1.982 1.789 ( -3.814 0.000 -0.096) 3.815 1.842 ( -2.792 0.000 -0.242) 2.803 1.848 ( 2.563 0.000 0.156) 2.568 1.906 ( 0.416 0.000 -4.667) 4.686 1.947 ( 0.782 0.000 0.760) 1.091 2.060 ( 0.200 0.000 -1.979) 1.989 2.089 ( 1.493 0.000 -0.981) 1.786 2.190 ( 0.126 0.000 0.027) 0.129 2.195 ( 0.657 0.000 1.257) 1.418 2.312 ( 4.097 0.000 -0.023) 4.097 2.350 ( 2.358 0.000 0.078) 2.359 2.424 ( -1.673 0.000 -0.295) 1.699 2.426 ( -3.168 0.000 -1.561) 3.531 2.473 ( -0.767 0.000 -0.629) 0.992 2.488 ( -2.021 0.000 2.576) 3.274 2.602 ( -2.892 0.000 2.600) 3.889 2.623 ( -3.027 0.000 -2.107) 3.688 2.629 ( -0.313 0.000 -1.703) 1.731 2.633 ( 2.890 0.000 -1.441) 3.229 2.755 ( 0.411 0.000 -3.016) 3.043 2.787 ( 0.129 0.000 1.200) 1.207 2.924 ( -3.298 0.000 0.882) 3.414 2.929 ( 1.330 0.000 1.847) 2.276 3.051 ( -0.164 0.000 -2.067) 2.073 3.056 ( 0.840 0.000 0.425) 0.941 3.142 ( 2.028 0.000 0.694) 2.143 3.152 ( -1.187 0.000 -1.960) 2.292 5.143 ( 1.106 0.000 0.352) 1.160 5.230 ( 0.577 0.000 -0.364) 0.682 5.594 ( 1.701 0.000 1.214) 2.090 5.785 ( 2.917 0.000 2.660) 3.948 6.225 ( -1.198 0.000 -3.059) 3.285 6.244 ( -4.018 0.000 0.323) 4.031 ======================= Grid point 122 (56/84) ======================= q-point: ( 0.38 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 2.154 0.000 1.099) 2.418 0.558 ( -2.785 0.000 -4.175) 5.019 0.674 ( 2.573 0.000 -2.002) 3.260 0.715 ( 1.202 0.000 2.750) 3.002 0.842 ( -0.982 0.000 -0.535) 1.118 0.847 ( -0.137 0.000 -2.665) 2.669 1.069 ( -2.705 0.000 0.026) 2.705 1.095 ( -1.251 0.000 -0.212) 1.268 1.172 ( 3.938 0.000 5.872) 7.070 1.177 ( -0.781 0.000 -0.166) 0.799 1.283 ( 2.177 0.000 -3.954) 4.513 1.354 ( 2.226 0.000 2.910) 3.664 1.429 ( 1.900 0.000 2.166) 2.882 1.447 ( -2.321 0.000 2.118) 3.142 1.489 ( 2.598 0.000 -0.057) 2.599 1.583 ( -3.286 0.000 1.530) 3.625 1.593 ( -3.352 0.000 -0.899) 3.470 1.618 ( 0.466 0.000 3.008) 3.044 1.701 ( 0.070 0.000 -0.484) 0.489 1.725 ( 0.555 0.000 -3.086) 3.136 1.735 ( -1.963 0.000 1.121) 2.261 1.811 ( 0.041 0.000 1.350) 1.351 1.816 ( 0.103 0.000 0.126) 0.163 1.859 ( -2.058 0.000 -4.589) 5.029 1.876 ( 3.843 0.000 -3.651) 5.300 1.987 ( 2.403 0.000 1.043) 2.620 2.061 ( 0.376 0.000 3.145) 3.167 2.091 ( 0.629 0.000 -1.161) 1.320 2.183 ( 0.733 0.000 -0.211) 0.763 2.218 ( -0.350 0.000 1.140) 1.193 2.334 ( -4.315 0.000 -1.081) 4.448 2.374 ( 1.199 0.000 2.694) 2.949 2.422 ( 4.403 0.000 -1.212) 4.567 2.425 ( 0.631 0.000 -2.362) 2.444 2.452 ( -1.875 0.000 0.535) 1.950 2.468 ( -2.327 0.000 0.503) 2.380 2.549 ( -0.565 0.000 -1.576) 1.674 2.579 ( -2.852 0.000 1.704) 3.322 2.613 ( 1.816 0.000 -2.012) 2.710 2.677 ( 2.596 0.000 -0.360) 2.621 2.734 ( 0.791 0.000 -1.401) 1.609 2.813 ( 0.680 0.000 2.332) 2.429 2.880 ( -2.744 0.000 -0.636) 2.817 2.965 ( -0.327 0.000 -0.464) 0.567 3.029 ( 1.651 0.000 -0.579) 1.749 3.076 ( 0.115 0.000 1.031) 1.038 3.126 ( -0.123 0.000 -0.598) 0.611 3.166 ( 0.026 0.000 0.204) 0.206 5.175 ( 0.789 0.000 1.949) 2.103 5.231 ( 0.165 0.000 -0.262) 0.310 5.651 ( 2.346 0.000 2.587) 3.492 5.822 ( -0.721 0.000 0.488) 0.870 6.180 ( -2.072 0.000 -1.628) 2.635 6.182 ( -0.439 0.000 -2.349) 2.389 ======================= Grid point 123 (57/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.943 0.000 -1.327) 1.628 0.484 ( -0.441 0.000 -1.666) 1.724 0.727 ( 0.672 0.000 1.636) 1.769 0.756 ( 1.387 0.000 -0.402) 1.444 0.829 ( -4.295 0.000 1.800) 4.657 0.891 ( 6.936 0.000 -2.469) 7.363 0.987 ( -5.904 0.000 0.722) 5.948 1.009 ( 0.286 0.000 -0.783) 0.833 1.219 ( 2.293 0.000 1.263) 2.618 1.257 ( -1.599 0.000 -3.404) 3.761 1.340 ( 5.278 0.000 6.106) 8.071 1.396 ( -2.078 0.000 0.361) 2.109 1.479 ( -0.133 0.000 4.601) 4.603 1.491 ( -2.618 0.000 -2.867) 3.882 1.499 ( 5.101 0.000 -1.413) 5.293 1.526 ( 1.356 0.000 -0.041) 1.357 1.531 ( -3.158 0.000 2.630) 4.110 1.613 ( -4.005 0.000 -0.829) 4.090 1.668 ( 1.237 0.000 -2.064) 2.407 1.707 ( 1.427 0.000 -3.134) 3.443 1.744 ( -1.255 0.000 1.647) 2.071 1.788 ( -0.623 0.000 -2.482) 2.559 1.805 ( 0.416 0.000 1.004) 1.086 1.824 ( 0.811 0.000 -0.118) 0.820 1.941 ( 3.351 0.000 1.309) 3.598 1.989 ( -1.621 0.000 -3.265) 3.645 2.072 ( -1.460 0.000 1.980) 2.460 2.104 ( 2.170 0.000 -1.143) 2.452 2.210 ( -1.098 0.000 1.420) 1.795 2.248 ( -0.955 0.000 -2.001) 2.217 2.264 ( 2.459 0.000 4.335) 4.983 2.344 ( -3.110 0.000 -3.556) 4.724 2.425 ( 2.394 0.000 0.266) 2.409 2.435 ( -2.990 0.000 2.228) 3.728 2.437 ( -0.893 0.000 -0.661) 1.111 2.473 ( 3.141 0.000 -1.400) 3.439 2.545 ( -3.096 0.000 1.273) 3.348 2.566 ( 2.896 0.000 -0.973) 3.055 2.646 ( 2.406 0.000 0.150) 2.410 2.671 ( -1.307 0.000 -2.256) 2.607 2.779 ( 3.522 0.000 1.555) 3.850 2.811 ( -3.605 0.000 -1.754) 4.009 2.863 ( 1.834 0.000 2.773) 3.325 2.912 ( -2.239 0.000 -2.464) 3.329 3.076 ( -1.192 0.000 0.465) 1.279 3.087 ( 3.571 0.000 -0.411) 3.594 3.131 ( 0.693 0.000 0.781) 1.044 3.149 ( -1.200 0.000 -0.948) 1.530 5.205 ( 0.205 0.000 1.764) 1.776 5.230 ( 0.369 0.000 -0.849) 0.926 5.726 ( 2.292 0.000 3.762) 4.405 5.780 ( -2.799 0.000 -2.031) 3.458 6.148 ( -0.351 0.000 -0.591) 0.687 6.158 ( 0.239 0.000 -1.666) 1.683 ======================= Grid point 124 (58/84) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 1.334 0.000 0.194) 1.348 0.524 ( 5.419 0.000 -0.367) 5.431 0.654 ( -10.601 0.000 -2.830) 10.972 0.750 ( 1.504 0.000 -0.130) 1.510 0.795 ( -2.030 0.000 2.636) 3.327 0.851 ( -1.111 0.000 -1.275) 1.691 1.064 ( 6.686 0.000 0.429) 6.700 1.073 ( 3.272 0.000 1.678) 3.677 1.180 ( -3.555 0.000 -0.916) 3.671 1.241 ( -0.042 0.000 0.892) 0.892 1.296 ( -4.273 0.000 -5.805) 7.208 1.413 ( -2.111 0.000 -0.235) 2.124 1.417 ( -0.244 0.000 -1.662) 1.679 1.465 ( -2.776 0.000 1.263) 3.050 1.539 ( 1.133 0.000 -2.963) 3.172 1.541 ( 3.881 0.000 3.009) 4.911 1.615 ( 3.548 0.000 -1.490) 3.848 1.634 ( 2.204 0.000 4.047) 4.609 1.660 ( -1.388 0.000 1.887) 2.342 1.703 ( 2.367 0.000 -2.365) 3.346 1.753 ( -0.456 0.000 -1.477) 1.545 1.763 ( -0.105 0.000 4.180) 4.181 1.831 ( 1.471 0.000 -0.624) 1.598 1.833 ( 1.075 0.000 -0.896) 1.400 1.888 ( -4.999 0.000 -3.224) 5.949 1.992 ( 1.282 0.000 -0.449) 1.358 2.064 ( -1.019 0.000 1.296) 1.649 2.106 ( 1.172 0.000 -1.243) 1.708 2.205 ( -4.349 0.000 -0.809) 4.423 2.234 ( 0.823 0.000 -0.481) 0.954 2.308 ( 4.270 0.000 0.312) 4.281 2.352 ( 0.864 0.000 3.966) 4.059 2.399 ( -3.725 0.000 1.302) 3.946 2.426 ( 1.147 0.000 -1.895) 2.215 2.472 ( 2.996 0.000 0.046) 2.996 2.499 ( 2.124 0.000 -1.886) 2.840 2.522 ( -0.627 0.000 0.973) 1.158 2.594 ( -4.478 0.000 -1.342) 4.675 2.601 ( 2.246 0.000 -0.754) 2.369 2.671 ( -0.360 0.000 0.118) 0.378 2.731 ( -3.011 0.000 -1.196) 3.240 2.855 ( 1.731 0.000 0.333) 1.762 2.859 ( 0.502 0.000 -0.949) 1.074 2.934 ( 2.662 0.000 2.604) 3.724 3.043 ( -1.939 0.000 -1.459) 2.426 3.104 ( 0.667 0.000 -1.876) 1.991 3.124 ( -0.539 0.000 -0.331) 0.633 3.167 ( 1.696 0.000 0.184) 1.706 5.219 ( 0.181 0.000 -2.367) 2.374 5.221 ( -0.055 0.000 0.945) 0.946 5.700 ( -3.253 0.000 -2.628) 4.182 5.804 ( 2.132 0.000 3.126) 3.784 6.151 ( 0.353 0.000 0.801) 0.875 6.155 ( 0.748 0.000 0.105) 0.755 ======================= Grid point 125 (59/84) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -11.533 0.000 -3.544) 12.065 0.470 ( -8.356 0.000 5.554) 10.034 0.668 ( -0.056 0.000 9.962) 9.962 0.757 ( -3.331 0.000 1.313) 3.581 0.799 ( 6.720 0.000 -5.074) 8.421 0.890 ( 4.711 0.000 0.044) 4.712 1.077 ( -1.301 0.000 -3.695) 3.917 1.085 ( -0.760 0.000 -1.225) 1.442 1.161 ( -1.952 0.000 -6.134) 6.437 1.206 ( 2.726 0.000 3.558) 4.482 1.341 ( 8.406 0.000 2.149) 8.676 1.370 ( 0.516 0.000 -5.082) 5.108 1.415 ( -0.017 0.000 1.149) 1.149 1.449 ( -0.701 0.000 1.127) 1.327 1.506 ( 1.467 0.000 -4.911) 5.125 1.601 ( -0.796 0.000 0.085) 0.800 1.617 ( -1.549 0.000 0.792) 1.740 1.636 ( -0.127 0.000 -2.700) 2.703 1.698 ( 0.190 0.000 4.076) 4.081 1.719 ( 1.421 0.000 -1.881) 2.358 1.762 ( -5.177 0.000 -2.657) 5.819 1.779 ( 2.411 0.000 1.316) 2.746 1.826 ( 1.279 0.000 2.642) 2.935 1.828 ( -2.466 0.000 1.389) 2.831 1.853 ( 2.976 0.000 -0.664) 3.049 1.972 ( -1.200 0.000 -2.090) 2.410 2.069 ( -0.769 0.000 1.045) 1.297 2.072 ( -1.879 0.000 -3.403) 3.887 2.182 ( 1.869 0.000 1.205) 2.223 2.224 ( -0.908 0.000 -1.646) 1.880 2.347 ( -2.689 0.000 0.234) 2.699 2.367 ( -5.091 0.000 -6.106) 7.950 2.394 ( 0.638 0.000 2.671) 2.747 2.397 ( 3.820 0.000 1.515) 4.109 2.472 ( 0.284 0.000 -0.326) 0.432 2.520 ( 2.680 0.000 -0.581) 2.742 2.564 ( 2.659 0.000 3.854) 4.683 2.590 ( 1.621 0.000 2.267) 2.787 2.616 ( -3.183 0.000 -0.005) 3.183 2.635 ( 1.340 0.000 -0.252) 1.363 2.709 ( -0.940 0.000 1.091) 1.441 2.823 ( -0.104 0.000 -2.340) 2.342 2.921 ( 3.007 0.000 1.090) 3.199 2.978 ( 0.499 0.000 -2.964) 3.005 3.013 ( 0.594 0.000 1.754) 1.852 3.081 ( -0.697 0.000 -2.082) 2.195 3.129 ( 0.809 0.000 0.734) 1.092 3.164 ( -1.157 0.000 -1.894) 2.220 5.177 ( -1.246 0.000 -3.410) 3.631 5.224 ( -0.434 0.000 0.364) 0.566 5.625 ( -2.471 0.000 -1.941) 3.142 5.835 ( -0.353 0.000 -2.209) 2.237 6.175 ( 0.639 0.000 2.068) 2.165 6.208 ( 3.572 0.000 4.116) 5.450 ======================= Grid point 126 (60/84) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.424 0.000 13.149) 13.156 0.441 ( -5.654 0.000 12.326) 13.561 0.670 ( -10.451 0.000 15.438) 18.643 0.798 ( 2.605 0.000 -8.857) 9.232 0.841 ( 5.578 0.000 1.644) 5.815 0.962 ( 4.148 0.000 -0.823) 4.229 0.964 ( 0.136 0.000 -9.648) 9.649 1.097 ( 1.096 0.000 -1.024) 1.500 1.116 ( 0.726 0.000 -2.719) 2.814 1.239 ( -1.135 0.000 1.568) 1.935 1.357 ( 1.275 0.000 -2.445) 2.758 1.395 ( 0.967 0.000 -2.939) 3.094 1.469 ( 3.927 0.000 -3.108) 5.008 1.474 ( -0.941 0.000 -0.854) 1.271 1.507 ( 2.714 0.000 -1.320) 3.018 1.553 ( -1.131 0.000 -2.818) 3.037 1.579 ( -3.525 0.000 -4.638) 5.826 1.601 ( -0.593 0.000 3.953) 3.997 1.658 ( -1.649 0.000 -4.765) 5.043 1.669 ( -0.735 0.000 -1.914) 2.050 1.736 ( 0.199 0.000 2.383) 2.391 1.811 ( -0.263 0.000 0.865) 0.904 1.836 ( 0.318 0.000 2.012) 2.037 1.852 ( -0.526 0.000 1.344) 1.444 1.916 ( 2.792 0.000 1.174) 3.029 1.931 ( -1.335 0.000 -0.476) 1.418 2.030 ( -1.217 0.000 -0.736) 1.423 2.035 ( -4.040 0.000 -0.669) 4.095 2.198 ( 0.736 0.000 1.789) 1.935 2.205 ( 0.596 0.000 -0.974) 1.142 2.237 ( -4.078 0.000 -0.866) 4.169 2.334 ( 0.393 0.000 -0.245) 0.463 2.425 ( -0.216 0.000 2.257) 2.268 2.466 ( 2.903 0.000 1.323) 3.190 2.528 ( 4.842 0.000 -0.039) 4.843 2.539 ( 0.427 0.000 -1.005) 1.092 2.579 ( -0.804 0.000 1.183) 1.431 2.631 ( 0.733 0.000 0.828) 1.105 2.654 ( 2.659 0.000 1.246) 2.937 2.659 ( 1.330 0.000 -1.501) 2.005 2.708 ( -2.103 0.000 3.729) 4.282 2.798 ( -0.051 0.000 -2.356) 2.357 2.945 ( 0.795 0.000 -3.231) 3.327 2.993 ( 2.252 0.000 -1.739) 2.845 3.048 ( 0.991 0.000 1.065) 1.454 3.048 ( 1.539 0.000 1.216) 1.961 3.105 ( -2.425 0.000 -0.585) 2.495 3.155 ( 0.456 0.000 1.091) 1.182 5.126 ( -1.006 0.000 -0.160) 1.019 5.212 ( -1.314 0.000 -0.172) 1.325 5.585 ( -0.216 0.000 -0.804) 0.832 5.738 ( -5.831 0.000 -3.704) 6.908 6.216 ( 0.470 0.000 3.413) 3.445 6.333 ( 6.228 0.000 -0.600) 6.256 ======================= Grid point 127 (61/84) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 1.571 -1.751 15.216) 15.396 0.553 ( 0.217 4.364 10.247) 11.140 0.736 ( 0.055 1.415 -8.585) 8.701 0.750 ( -1.269 0.113 -9.234) 9.322 0.897 ( 3.243 2.574 2.644) 4.913 0.961 ( -3.551 -0.939 -4.333) 5.680 1.030 ( -3.087 4.239 3.063) 6.072 1.069 ( 1.720 1.424 -1.323) 2.595 1.151 ( 2.754 3.819 5.219) 7.029 1.239 ( 0.702 -2.208 -1.324) 2.669 1.273 ( 2.985 -2.173 0.658) 3.750 1.356 ( -1.824 2.237 -5.403) 6.125 1.402 ( -4.856 -0.741 -0.296) 4.921 1.438 ( 1.031 1.167 -3.816) 4.122 1.517 ( 1.552 0.380 1.755) 2.373 1.552 ( 1.070 1.101 1.073) 1.873 1.565 ( -0.149 -1.309 -2.913) 3.197 1.582 ( -1.325 1.537 -1.958) 2.820 1.666 ( -4.768 -1.071 0.429) 4.906 1.680 ( 4.377 -3.725 -0.760) 5.798 1.727 ( 1.062 0.061 3.701) 3.851 1.779 ( -0.633 1.029 -1.737) 2.115 1.850 ( -2.056 2.692 3.059) 4.564 1.899 ( 3.126 2.488 -1.812) 4.387 1.934 ( -1.479 -0.392 0.736) 1.698 1.954 ( 0.936 -0.688 -1.362) 1.790 2.032 ( 0.023 2.221 0.540) 2.286 2.049 ( 0.898 3.798 -1.007) 4.031 2.154 ( -2.824 -1.754 3.104) 4.548 2.196 ( 2.017 -1.233 -1.459) 2.778 2.256 ( 0.981 0.073 2.164) 2.377 2.307 ( -0.321 -0.997 -2.656) 2.855 2.429 ( -1.484 -3.400 2.181) 4.303 2.461 ( 0.968 -7.069 -0.959) 7.200 2.512 ( 1.882 -3.919 2.035) 4.800 2.548 ( -0.832 -1.979 -0.748) 2.274 2.585 ( 0.650 -1.190 0.107) 1.360 2.597 ( -0.765 0.273 0.337) 0.879 2.619 ( -3.414 -0.483 0.796) 3.539 2.647 ( 2.963 -0.456 -1.464) 3.336 2.755 ( -1.458 -3.653 2.898) 4.886 2.773 ( 0.240 -1.118 0.800) 1.395 2.847 ( 0.215 1.241 0.706) 1.444 2.889 ( 0.337 -2.222 -3.745) 4.367 3.064 ( -0.430 0.363 2.368) 2.434 3.101 ( 1.320 1.785 -1.135) 2.494 3.228 ( -1.995 6.059 2.169) 6.738 3.300 ( 2.918 7.421 -5.623) 9.757 5.174 ( 1.555 1.840 1.536) 2.857 5.211 ( -0.509 2.449 -2.611) 3.616 5.607 ( 0.636 0.423 0.671) 1.017 5.629 ( -1.807 0.818 -1.793) 2.673 6.271 ( -0.590 0.984 4.248) 4.401 6.344 ( 0.513 -0.725 -3.192) 3.314 ======================= Grid point 128 (62/84) ======================= q-point: ( 0.12 0.17 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -0.526 -0.288 -9.353) 9.372 0.640 ( 0.374 2.369 -3.679) 4.392 0.660 ( 0.899 2.223 0.570) 2.464 0.732 ( 3.954 0.728 10.658) 11.391 0.854 ( -3.739 0.175 -1.346) 3.977 0.950 ( -5.857 0.515 0.073) 5.880 1.000 ( 1.907 -2.061 1.601) 3.232 1.097 ( 0.182 1.232 1.674) 2.086 1.191 ( 2.798 7.486 -5.697) 9.815 1.222 ( -3.120 -0.739 -2.185) 3.880 1.237 ( 1.520 -1.299 -0.629) 2.096 1.319 ( -1.951 -1.431 2.157) 3.241 1.431 ( 1.744 1.318 4.345) 4.864 1.442 ( -5.110 -0.423 -1.177) 5.261 1.504 ( 2.763 -0.025 1.113) 2.979 1.547 ( -0.106 3.214 -1.304) 3.470 1.565 ( 1.037 -2.439 2.857) 3.897 1.591 ( -0.572 -0.265 -1.540) 1.664 1.628 ( 0.171 -0.211 1.650) 1.672 1.682 ( -0.627 1.952 -1.510) 2.546 1.752 ( 3.086 -3.093 -0.150) 4.371 1.791 ( -0.678 1.789 1.028) 2.172 1.840 ( -0.223 1.059 0.791) 1.341 1.874 ( -0.529 1.322 -1.854) 2.337 1.942 ( -1.345 -0.844 -0.065) 1.589 2.010 ( -2.399 -1.948 0.089) 3.091 2.026 ( -0.393 2.730 -1.156) 2.991 2.039 ( 6.643 2.013 -0.261) 6.946 2.182 ( 1.760 0.672 0.697) 2.009 2.224 ( 2.737 1.749 -0.044) 3.249 2.272 ( 0.855 -0.352 -2.978) 3.118 2.306 ( 1.858 -1.727 1.505) 2.950 2.419 ( -2.172 -5.694 1.244) 6.220 2.450 ( -1.720 -4.131 0.331) 4.487 2.491 ( -0.767 -0.575 -3.654) 3.777 2.527 ( -3.963 -0.565 -0.425) 4.025 2.564 ( -2.466 -1.965 1.441) 3.467 2.590 ( 0.927 -2.490 0.726) 2.754 2.616 ( 0.478 -0.776 0.435) 1.010 2.667 ( 1.223 1.234 -0.123) 1.742 2.762 ( 0.224 -3.009 1.227) 3.257 2.822 ( 2.890 0.733 -0.695) 3.062 2.862 ( 0.639 -1.349 -0.781) 1.685 2.872 ( 1.036 -1.070 0.755) 1.670 3.071 ( -0.612 0.359 0.370) 0.800 3.095 ( 0.107 1.390 -2.283) 2.675 3.200 ( -4.289 6.738 3.092) 8.565 3.259 ( -1.194 4.878 -3.635) 6.199 5.168 ( -0.214 2.457 -1.375) 2.824 5.233 ( 2.290 1.777 0.114) 2.901 5.586 ( -0.418 1.217 0.262) 1.313 5.680 ( 4.122 -0.719 1.701) 4.517 6.284 ( -2.803 0.268 1.635) 3.256 6.293 ( -1.899 0.375 -1.832) 2.665 ======================= Grid point 129 (63/84) ======================= q-point: ( 0.25 0.17 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 2.442 6.537 -5.599) 8.947 0.575 ( 5.051 -1.553 -9.601) 10.959 0.711 ( -3.304 2.512 6.279) 7.527 0.745 ( -4.670 1.136 -1.101) 4.930 0.866 ( -3.420 -0.377 0.758) 3.523 0.935 ( 1.197 1.342 8.114) 8.311 0.990 ( 0.841 0.610 -2.479) 2.688 1.114 ( -0.634 3.080 0.200) 3.151 1.143 ( 3.567 2.885 -2.837) 5.395 1.220 ( 0.432 -3.980 -0.810) 4.085 1.276 ( -5.614 -0.568 -0.787) 5.697 1.308 ( 3.792 -5.806 0.722) 6.972 1.348 ( -1.730 -0.543 0.962) 2.052 1.430 ( -4.084 -0.700 3.237) 5.259 1.506 ( -0.661 0.591 -2.652) 2.796 1.565 ( -0.275 1.806 3.154) 3.645 1.580 ( 0.735 -0.919 -0.258) 1.205 1.628 ( 0.553 1.618 1.502) 2.276 1.662 ( 2.062 -3.529 0.815) 4.168 1.710 ( -0.431 0.194 1.697) 1.762 1.756 ( 0.092 -1.525 -0.116) 1.532 1.802 ( 2.148 2.509 -1.898) 3.809 1.843 ( -0.005 1.708 -2.985) 3.439 1.887 ( 2.700 0.704 1.827) 3.335 1.906 ( -0.997 1.601 1.512) 2.417 1.960 ( -2.702 -0.207 -0.177) 2.715 2.016 ( 0.617 -2.478 -0.517) 2.606 2.109 ( 1.945 3.792 -2.480) 4.931 2.194 ( 0.355 -0.230 -0.534) 0.681 2.258 ( 0.343 3.974 -0.463) 4.015 2.286 ( 2.004 -1.757 0.005) 2.665 2.365 ( 3.924 -2.690 0.141) 4.760 2.390 ( -0.302 -3.322 -0.648) 3.398 2.405 ( -2.391 -1.431 -0.840) 2.910 2.475 ( 1.389 1.420 0.446) 2.036 2.479 ( -2.070 -0.441 -0.012) 2.116 2.536 ( -1.701 -1.926 0.568) 2.632 2.592 ( -0.273 -0.379 -0.742) 0.877 2.635 ( 0.342 -2.492 1.376) 2.867 2.680 ( 0.657 2.289 -1.343) 2.734 2.763 ( -0.802 -0.451 -0.690) 1.151 2.844 ( 0.989 3.114 -1.103) 3.448 2.863 ( 0.855 -1.856 -0.224) 2.056 2.914 ( 0.996 -1.591 2.171) 2.870 3.052 ( -0.486 1.271 -1.600) 2.100 3.074 ( -0.122 -0.509 -0.149) 0.544 3.171 ( -2.445 3.935 1.300) 4.812 3.201 ( -2.518 3.125 -0.169) 4.016 5.168 ( 1.037 2.486 -0.018) 2.694 5.256 ( 0.331 2.141 0.140) 2.171 5.606 ( 1.634 1.277 1.117) 2.356 5.767 ( 2.891 -1.736 2.284) 4.072 6.226 ( -1.726 0.141 -2.555) 3.087 6.244 ( -3.775 -0.018 -0.173) 3.779 ======================= Grid point 130 (64/84) ======================= q-point: ( 0.38 0.17 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.731 1.425 -2.391) 2.878 0.568 ( -1.696 2.149 -1.882) 3.322 0.689 ( 1.507 1.399 -0.194) 2.066 0.728 ( 0.615 1.725 3.082) 3.585 0.835 ( -0.573 0.131 0.449) 0.740 0.904 ( -0.372 3.897 -2.877) 4.858 1.081 ( -0.566 -1.694 1.158) 2.128 1.088 ( -3.778 2.044 -0.441) 4.318 1.167 ( -1.060 -1.712 2.593) 3.283 1.184 ( 0.281 0.457 -0.410) 0.675 1.248 ( 2.667 -3.183 1.895) 4.564 1.339 ( 2.422 -0.869 -0.035) 2.573 1.387 ( 4.276 -2.752 -0.159) 5.088 1.444 ( -3.064 -1.089 2.760) 4.265 1.461 ( 0.457 -2.884 -0.117) 2.922 1.562 ( -2.232 -3.321 -0.693) 4.060 1.596 ( -0.192 2.911 2.006) 3.540 1.656 ( -2.439 0.607 0.829) 2.647 1.664 ( -0.032 -2.109 0.592) 2.191 1.677 ( 0.473 -2.639 -0.106) 2.683 1.747 ( -0.208 2.050 -3.762) 4.290 1.787 ( -0.217 0.146 -2.240) 2.255 1.847 ( -0.574 0.063 0.642) 0.863 1.900 ( 0.292 5.100 0.517) 5.135 1.920 ( 0.513 -0.523 -2.558) 2.661 1.979 ( 2.930 -1.690 1.215) 3.594 2.042 ( 1.975 0.725 -0.452) 2.152 2.091 ( -1.109 2.714 0.868) 3.058 2.194 ( -0.533 -1.306 0.728) 1.587 2.240 ( -0.953 2.091 0.789) 2.430 2.317 ( 0.623 -3.335 1.578) 3.741 2.341 ( -1.717 -0.952 -2.953) 3.546 2.396 ( 1.382 -1.435 -0.073) 1.993 2.430 ( 2.427 0.172 -0.970) 2.619 2.457 ( 0.062 0.876 -0.848) 1.221 2.506 ( -1.556 1.682 1.186) 2.580 2.526 ( 0.425 -1.040 0.741) 1.346 2.574 ( 0.072 1.433 -1.395) 2.001 2.646 ( -0.437 0.542 0.084) 0.702 2.671 ( 1.221 -0.768 -2.419) 2.817 2.745 ( 0.105 0.636 0.658) 0.921 2.847 ( -0.133 0.646 -0.634) 0.915 2.864 ( 0.021 1.218 0.273) 1.249 2.944 ( -0.246 -1.159 0.850) 1.458 3.049 ( 1.680 1.534 0.501) 2.330 3.086 ( 1.334 -0.747 0.167) 1.538 3.141 ( -1.763 2.420 0.125) 2.997 3.171 ( -2.475 0.927 1.136) 2.876 5.193 ( 0.967 1.927 1.259) 2.497 5.254 ( -0.366 1.960 -0.108) 1.997 5.658 ( 2.150 0.827 2.239) 3.213 5.805 ( -0.332 -1.738 0.307) 1.796 6.178 ( -1.342 -0.071 -1.676) 2.149 6.184 ( -1.385 0.070 -1.833) 2.298 ======================= Grid point 131 (65/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -2.030 1.433 0.061) 2.486 0.509 ( 2.745 2.417 -2.737) 4.569 0.739 ( 0.732 1.223 2.068) 2.512 0.767 ( 0.814 0.975 0.492) 1.362 0.847 ( -2.724 1.635 2.357) 3.956 0.923 ( 2.659 2.503 -3.842) 5.301 0.987 ( -2.622 0.659 1.245) 2.976 1.011 ( -0.858 0.386 -0.880) 1.289 1.204 ( -0.511 -2.519 0.322) 2.590 1.219 ( 2.155 -4.666 -1.000) 5.236 1.326 ( 2.497 -1.019 4.143) 4.944 1.370 ( -0.153 -2.761 -0.378) 2.791 1.422 ( -1.315 -3.812 2.939) 4.990 1.463 ( 0.715 -2.936 0.770) 3.118 1.467 ( 1.074 -3.066 -1.322) 3.507 1.501 ( -1.258 -0.954 -2.314) 2.801 1.605 ( -0.699 3.993 1.282) 4.251 1.619 ( -1.271 1.331 1.111) 2.150 1.670 ( 0.074 -0.033 0.776) 0.780 1.697 ( 1.833 -0.420 -1.048) 2.153 1.734 ( -0.914 -1.256 -1.573) 2.210 1.742 ( 0.444 -0.851 -2.235) 2.432 1.824 ( -0.631 0.365 1.121) 1.337 1.858 ( -0.252 2.820 -2.677) 3.896 1.979 ( 0.466 0.456 2.774) 2.850 2.027 ( -1.434 0.859 -1.864) 2.504 2.046 ( 0.745 0.484 -0.711) 1.138 2.048 ( 0.879 -0.653 -0.222) 1.117 2.213 ( 0.343 -0.704 1.818) 1.980 2.247 ( -0.794 -2.472 -1.165) 2.845 2.310 ( 1.279 3.793 2.925) 4.958 2.349 ( -0.318 -1.017 0.560) 1.204 2.403 ( 0.934 0.840 -1.022) 1.619 2.420 ( -0.525 0.042 -2.192) 2.254 2.463 ( -2.012 1.689 1.041) 2.826 2.485 ( 1.692 0.521 -1.290) 2.191 2.528 ( -1.675 -0.968 2.111) 2.863 2.579 ( 2.037 0.384 -2.326) 3.116 2.639 ( -1.812 -2.117 -1.051) 2.979 2.646 ( 1.268 -0.120 -1.329) 1.841 2.778 ( -0.022 -0.960 2.649) 2.818 2.819 ( -0.138 0.463 -1.756) 1.822 2.897 ( 1.792 2.741 1.483) 3.595 2.921 ( -1.760 0.917 -1.004) 2.224 3.092 ( -0.198 0.995 1.700) 1.980 3.119 ( 1.293 -0.872 -0.343) 1.596 3.128 ( 0.290 1.332 -0.135) 1.370 3.134 ( -0.108 1.769 -0.184) 1.782 5.221 ( 0.254 1.614 1.497) 2.216 5.245 ( 0.238 1.405 -0.958) 1.717 5.722 ( 1.755 -0.224 3.237) 3.689 5.771 ( -2.161 -0.913 -1.871) 3.000 6.150 ( -0.352 0.188 -0.475) 0.621 6.158 ( 0.116 0.028 -1.352) 1.357 ======================= Grid point 132 (66/84) ======================= q-point: (-0.38 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -2.080 -1.300 0.619) 2.530 0.595 ( 8.131 4.499 -1.671) 9.442 0.695 ( -7.818 3.765 -2.476) 9.024 0.747 ( -1.801 0.189 1.033) 2.085 0.832 ( 0.332 1.766 3.865) 4.262 0.859 ( -0.653 1.967 -1.425) 2.515 1.065 ( 3.189 -0.659 1.868) 3.754 1.085 ( 6.515 1.691 0.128) 6.732 1.165 ( -2.402 -2.008 0.472) 3.166 1.228 ( 0.625 -2.355 -1.786) 3.021 1.293 ( -4.186 0.498 -3.436) 5.439 1.373 ( -0.077 -3.701 -1.615) 4.039 1.388 ( -3.341 -2.557 -1.055) 4.337 1.444 ( -0.797 -2.253 0.699) 2.490 1.486 ( 1.664 -3.466 0.022) 3.845 1.532 ( 2.986 -4.013 1.979) 5.379 1.625 ( 0.973 0.569 0.296) 1.166 1.647 ( -0.247 2.817 2.620) 3.855 1.665 ( 0.767 0.258 -0.231) 0.841 1.694 ( -1.647 -1.747 0.197) 2.409 1.702 ( 1.266 0.332 -3.093) 3.359 1.755 ( 1.042 -1.091 0.681) 1.655 1.851 ( 0.811 3.710 2.548) 4.573 1.866 ( 2.543 -0.124 -0.760) 2.657 1.928 ( -3.889 0.921 -0.885) 4.093 1.988 ( -2.310 -0.490 1.205) 2.650 2.021 ( -0.627 -1.956 -0.863) 2.228 2.121 ( 3.437 2.999 -0.963) 4.662 2.213 ( -0.446 -1.128 -0.291) 1.247 2.268 ( 0.880 -3.041 -0.336) 3.183 2.284 ( -1.811 3.583 0.295) 4.026 2.373 ( -0.745 -0.699 -2.790) 2.971 2.388 ( 0.408 2.260 1.212) 2.597 2.415 ( -1.504 -1.929 -0.074) 2.447 2.441 ( 1.206 -0.429 0.781) 1.500 2.510 ( 0.752 -1.515 0.445) 1.749 2.533 ( -0.338 0.819 2.708) 2.849 2.552 ( -1.025 -0.045 -2.167) 2.397 2.627 ( 0.126 0.879 1.019) 1.351 2.660 ( 1.233 -1.272 -0.799) 1.944 2.759 ( -2.857 1.406 -0.382) 3.207 2.833 ( 1.552 -2.327 0.456) 2.834 2.880 ( -1.293 1.926 -1.132) 2.581 2.940 ( 1.441 0.763 1.060) 1.944 3.067 ( -2.478 1.215 -1.011) 2.939 3.089 ( -1.498 -1.747 0.057) 2.302 3.145 ( 2.164 2.667 -0.234) 3.442 3.197 ( 4.660 3.453 -1.486) 5.987 5.217 ( -1.048 0.937 -0.680) 1.562 5.255 ( 1.440 2.098 -0.465) 2.587 5.700 ( -2.983 0.020 -2.024) 3.605 5.789 ( 1.703 -1.437 2.385) 3.264 6.153 ( 0.454 0.268 0.720) 0.892 6.157 ( 0.732 0.201 0.312) 0.821 ======================= Grid point 133 (67/84) ======================= q-point: (-0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -6.553 0.252 5.902) 8.823 0.491 ( -9.845 7.688 -2.292) 12.700 0.733 ( 6.153 1.624 0.540) 6.387 0.789 ( 3.805 3.183 1.974) 5.339 0.844 ( -1.484 4.787 0.274) 5.019 0.900 ( 3.436 1.792 1.906) 4.318 1.070 ( -0.521 -0.165 -1.422) 1.524 1.107 ( -1.752 1.977 -2.843) 3.881 1.181 ( -1.514 1.747 -4.750) 5.283 1.195 ( 1.530 -1.111 2.137) 2.853 1.277 ( 3.232 -7.601 -0.126) 8.261 1.335 ( 0.577 -2.515 -1.178) 2.837 1.354 ( 1.592 -2.528 -1.995) 3.593 1.453 ( 0.334 -0.718 1.954) 2.109 1.507 ( 2.105 -1.746 -0.920) 2.886 1.577 ( -0.548 -1.894 -2.140) 2.910 1.616 ( -0.785 0.998 -0.439) 1.343 1.635 ( -0.794 -2.800 0.145) 2.914 1.663 ( -0.469 -2.590 -0.434) 2.667 1.695 ( 0.195 -0.515 3.314) 3.359 1.751 ( 1.030 -1.143 1.773) 2.348 1.784 ( 1.045 0.681 1.810) 2.199 1.807 ( -1.883 4.080 -2.711) 5.248 1.901 ( -0.694 4.476 1.440) 4.752 1.932 ( 1.348 2.162 -1.521) 2.967 1.963 ( 0.020 -1.354 -0.162) 1.364 2.012 ( -0.057 -4.430 0.810) 4.504 2.098 ( -2.253 4.774 -2.753) 5.954 2.195 ( -0.917 -1.940 -1.109) 2.415 2.245 ( -0.546 4.639 1.271) 4.841 2.284 ( -3.046 -5.038 0.458) 5.905 2.354 ( -0.120 -1.059 0.191) 1.083 2.383 ( -0.998 -2.456 -0.623) 2.723 2.403 ( 1.766 -0.465 0.019) 1.826 2.477 ( 0.992 -0.623 0.063) 1.173 2.491 ( -1.767 0.135 0.499) 1.841 2.543 ( 1.534 -0.628 -0.716) 1.806 2.579 ( 1.591 0.331 1.011) 1.914 2.629 ( -1.743 0.242 2.321) 2.912 2.670 ( 1.134 -0.802 -1.481) 2.030 2.722 ( -1.870 1.469 2.760) 3.643 2.841 ( -1.071 -1.307 -0.224) 1.705 2.858 ( -0.983 0.015 -0.013) 0.983 2.959 ( 0.791 -1.651 -1.837) 2.593 3.031 ( -0.684 0.531 0.501) 1.000 3.071 ( -0.434 -0.884 -0.068) 0.987 3.180 ( 2.341 4.523 -0.265) 5.100 3.246 ( 5.063 6.041 -4.006) 8.841 5.182 ( -1.569 1.362 -1.341) 2.473 5.267 ( 0.831 2.814 -1.157) 3.154 5.633 ( -2.203 1.006 -1.652) 2.931 5.810 ( -0.579 -2.390 -1.824) 3.062 6.179 ( 0.879 0.422 2.015) 2.238 6.208 ( 3.175 -0.020 3.588) 4.792 ======================= Grid point 134 (68/84) ======================= q-point: (-0.12 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -6.317 2.532 9.685) 11.837 0.438 ( -0.943 6.577 10.452) 12.385 0.780 ( -1.699 3.886 3.582) 5.552 0.810 ( 1.663 1.524 -7.400) 7.737 0.900 ( 0.877 7.621 7.324) 10.606 0.968 ( 3.871 0.813 -4.587) 6.057 0.992 ( 1.598 2.237 -4.449) 5.230 1.094 ( -0.878 0.986 -1.561) 2.045 1.133 ( -0.587 1.090 -2.159) 2.488 1.209 ( 1.102 -2.191 1.203) 2.732 1.266 ( -0.598 -8.157 -1.991) 8.418 1.360 ( 3.229 -2.459 -0.665) 4.113 1.435 ( 4.533 -2.868 -1.070) 5.470 1.477 ( -0.772 -0.881 1.079) 1.593 1.511 ( 0.105 0.930 -2.049) 2.253 1.553 ( -0.845 -0.520 1.354) 1.679 1.599 ( -0.231 1.367 -4.038) 4.269 1.631 ( -0.362 -3.044 -2.623) 4.035 1.635 ( 1.444 2.064 2.442) 3.509 1.674 ( -4.112 0.780 -2.227) 4.741 1.729 ( -1.987 -1.994 1.796) 3.339 1.808 ( -0.104 3.145 -0.139) 3.150 1.824 ( -0.448 0.184 3.025) 3.063 1.864 ( 0.870 1.669 -1.850) 2.639 1.944 ( 2.209 0.407 -0.343) 2.272 1.996 ( -0.042 -0.130 1.054) 1.063 2.013 ( -0.973 2.583 -0.305) 2.777 2.041 ( -1.231 1.893 -0.292) 2.277 2.177 ( -0.749 -0.415 1.158) 1.440 2.209 ( -5.368 -2.958 1.043) 6.217 2.247 ( -0.495 3.062 -0.344) 3.120 2.333 ( -0.299 -0.595 -1.126) 1.308 2.408 ( 1.107 -2.325 2.491) 3.583 2.437 ( 1.670 -4.112 0.298) 4.448 2.465 ( 1.139 -4.569 -0.039) 4.709 2.523 ( 2.521 -0.712 -0.027) 2.620 2.573 ( 1.994 -1.746 1.022) 2.841 2.594 ( 0.609 0.420 -0.186) 0.762 2.629 ( -1.096 -2.162 -0.344) 2.449 2.657 ( -1.627 0.359 0.847) 1.869 2.744 ( -1.264 -3.322 3.523) 5.004 2.802 ( -3.692 -0.192 1.118) 3.862 2.843 ( -0.312 1.488 0.008) 1.521 2.931 ( 0.316 -2.420 -4.166) 4.829 3.041 ( -0.101 0.214 1.919) 1.933 3.083 ( 1.007 0.451 0.590) 1.251 3.215 ( 1.457 5.298 0.540) 5.521 3.285 ( 6.002 8.617 -5.705) 11.951 5.151 ( -0.705 2.476 0.246) 2.586 5.252 ( -0.649 2.803 -1.882) 3.438 5.598 ( -0.214 1.333 -0.917) 1.632 5.727 ( -4.473 -1.073 -3.713) 5.912 6.224 ( 0.730 0.867 3.432) 3.614 6.316 ( 4.797 -1.433 0.842) 5.076 ======================= Grid point 135 (69/84) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 1.378 5.380 8.114) 9.832 0.640 ( -0.436 3.758 3.105) 4.894 0.748 ( -3.148 1.044 -5.345) 6.290 0.785 ( 0.874 2.913 -7.737) 8.314 0.884 ( 2.591 -3.130 0.855) 4.152 0.927 ( -3.207 -3.253 -2.742) 5.328 1.078 ( -1.644 1.868 0.550) 2.548 1.107 ( 0.190 2.545 -2.629) 3.663 1.176 ( 0.930 -1.109 2.249) 2.675 1.228 ( -1.052 -2.230 -2.632) 3.607 1.319 ( 2.644 5.762 5.935) 8.684 1.354 ( 2.513 -1.139 1.122) 2.979 1.395 ( -2.950 2.704 5.333) 6.667 1.483 ( 3.074 -2.814 1.109) 4.312 1.497 ( -0.699 -2.457 -2.536) 3.599 1.536 ( -1.459 4.004 -1.922) 4.675 1.558 ( -2.234 -0.154 -0.315) 2.261 1.595 ( 1.894 1.283 -2.456) 3.356 1.667 ( -1.897 2.074 0.977) 2.976 1.678 ( 0.324 2.297 -0.382) 2.351 1.753 ( 0.497 -0.551 2.919) 3.012 1.781 ( -0.603 -1.269 0.546) 1.508 1.871 ( -2.641 -2.050 2.541) 4.199 1.885 ( 2.374 -3.399 -0.107) 4.147 1.960 ( 0.028 4.618 -0.620) 4.660 1.978 ( 0.537 1.930 -1.072) 2.272 2.032 ( -3.639 -0.156 2.762) 4.572 2.083 ( 1.573 1.617 -2.633) 3.468 2.153 ( 0.029 0.293 2.191) 2.211 2.196 ( 1.700 0.254 -1.956) 2.604 2.259 ( -1.052 -5.821 1.708) 6.157 2.287 ( 0.307 -1.635 -1.491) 2.234 2.327 ( 0.041 0.947 0.349) 1.010 2.356 ( -0.623 -3.200 -2.000) 3.825 2.464 ( 0.999 -1.008 2.134) 2.563 2.498 ( -0.510 -3.295 -1.201) 3.544 2.559 ( 0.043 -1.992 0.085) 1.994 2.567 ( 1.691 -3.039 -0.254) 3.487 2.626 ( -0.518 1.292 2.243) 2.640 2.662 ( -0.404 1.005 -0.729) 1.305 2.693 ( 0.591 -1.834 2.128) 2.871 2.728 ( -2.109 -2.538 -1.267) 3.535 2.898 ( -0.094 2.809 0.681) 2.892 2.911 ( 0.193 2.292 -0.763) 2.423 3.080 ( -1.135 1.108 3.136) 3.515 3.118 ( 1.380 -0.046 -0.402) 1.438 3.329 ( -1.016 4.519 1.333) 4.820 3.386 ( 1.565 2.091 -4.525) 5.224 5.213 ( 0.699 1.945 1.055) 2.320 5.242 ( -0.305 0.716 -2.170) 2.305 5.621 ( 0.008 0.990 -0.037) 0.990 5.640 ( -0.387 0.291 -2.187) 2.240 6.293 ( -0.466 1.185 3.360) 3.593 6.329 ( 0.074 -0.846 -0.247) 0.884 ======================= Grid point 136 (70/84) ======================= q-point: ( 0.12 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 2.002 3.148 -5.700) 6.812 0.687 ( 3.520 1.172 -1.383) 3.960 0.730 ( -0.355 4.863 5.453) 7.315 0.763 ( 2.427 2.882 4.162) 5.614 0.844 ( -3.537 -1.430 -0.843) 3.907 0.939 ( -1.114 -4.010 0.836) 4.245 0.985 ( -4.689 2.436 2.219) 5.731 1.100 ( -2.589 -1.532 0.914) 3.144 1.180 ( 0.420 -0.854 -0.914) 1.319 1.201 ( -1.566 0.214 0.692) 1.725 1.291 ( -4.489 -1.044 0.281) 4.617 1.367 ( 0.834 5.740 -5.815) 8.213 1.409 ( -4.332 -5.095 -1.355) 6.824 1.431 ( -4.367 -2.597 -0.047) 5.081 1.510 ( 2.561 1.559 3.582) 4.671 1.527 ( 1.028 1.829 0.725) 2.220 1.575 ( 0.002 -0.610 -1.768) 1.870 1.625 ( 2.646 4.373 -1.462) 5.316 1.642 ( 0.918 2.914 2.953) 4.249 1.710 ( 1.039 1.021 1.303) 1.954 1.740 ( -0.013 -0.883 -1.026) 1.354 1.836 ( 2.521 0.812 0.486) 2.693 1.840 ( -0.973 -0.211 1.184) 1.547 1.920 ( -1.415 2.830 -0.638) 3.228 1.936 ( -1.530 -2.663 0.091) 3.073 1.962 ( -1.443 1.964 0.259) 2.450 2.050 ( 3.500 -1.178 2.419) 4.415 2.079 ( -0.359 3.071 -0.772) 3.187 2.186 ( 1.704 0.274 0.411) 1.775 2.214 ( 2.875 -3.660 -3.467) 5.803 2.266 ( 0.417 -3.076 2.442) 3.950 2.295 ( 1.022 -0.926 -0.244) 1.401 2.319 ( 0.235 -1.984 -0.463) 2.051 2.377 ( 2.686 -0.093 0.634) 2.761 2.463 ( -0.702 -2.012 -1.332) 2.513 2.512 ( 1.524 -3.146 1.199) 3.695 2.517 ( -2.626 -0.519 -0.864) 2.813 2.562 ( -0.791 -1.271 -1.180) 1.906 2.635 ( -0.869 1.623 -0.013) 1.841 2.679 ( 0.892 -2.882 -0.427) 3.047 2.690 ( 1.228 1.043 1.364) 2.111 2.770 ( 3.506 -3.513 1.731) 5.256 2.906 ( 0.341 2.650 0.102) 2.674 2.910 ( 0.573 2.917 -0.305) 2.989 3.080 ( -1.999 0.720 1.662) 2.698 3.114 ( 0.246 0.104 -2.768) 2.781 3.298 ( -5.238 3.877 2.791) 7.089 3.329 ( -2.938 2.372 -2.821) 4.713 5.216 ( 0.370 2.414 -0.845) 2.585 5.257 ( 1.998 0.494 0.396) 2.096 5.615 ( 0.292 1.737 0.217) 1.774 5.664 ( 2.816 -0.909 0.834) 3.075 6.291 ( -2.806 0.453 0.565) 2.898 6.299 ( -2.350 0.147 -0.556) 2.419 ======================= Grid point 137 (71/84) ======================= q-point: ( 0.25 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 3.302 4.898 -7.007) 9.165 0.645 ( 0.962 7.791 -1.665) 8.025 0.762 ( -5.673 0.944 1.079) 5.851 0.765 ( -2.299 2.257 3.379) 4.669 0.857 ( -4.472 -0.841 1.456) 4.778 0.925 ( 2.587 -4.136 6.968) 8.506 0.999 ( -1.812 1.976 2.142) 3.432 1.092 ( 0.974 -2.925 2.007) 3.679 1.171 ( 0.104 -1.857 -2.377) 3.018 1.193 ( -0.173 0.953 -0.038) 0.970 1.227 ( -1.656 -2.556 2.381) 3.866 1.295 ( -3.377 2.679 -3.466) 5.531 1.362 ( 1.008 0.407 -3.483) 3.649 1.378 ( -2.857 -3.916 3.696) 6.096 1.507 ( -2.507 -1.275 -2.269) 3.613 1.532 ( -2.329 -2.813 -0.428) 3.677 1.571 ( 2.253 1.225 0.293) 2.581 1.637 ( 1.188 2.526 0.660) 2.869 1.693 ( 0.691 2.291 -1.539) 2.846 1.715 ( -1.254 -0.367 -1.615) 2.077 1.745 ( 1.621 0.242 0.848) 1.845 1.834 ( -1.535 -0.722 0.311) 1.724 1.863 ( 0.696 -0.100 0.170) 0.724 1.908 ( -2.258 3.109 1.225) 4.033 1.925 ( 1.720 0.548 -2.188) 2.836 1.967 ( 3.263 3.902 1.842) 5.410 2.060 ( -0.153 4.273 0.032) 4.276 2.125 ( 1.114 -3.923 1.148) 4.236 2.181 ( -0.962 -1.987 -1.348) 2.586 2.225 ( 0.578 -2.912 -0.788) 3.072 2.297 ( -0.431 0.255 0.575) 0.763 2.310 ( 2.088 -0.435 -0.021) 2.133 2.344 ( 2.890 -1.745 -0.716) 3.451 2.421 ( 2.185 3.039 -1.178) 3.924 2.438 ( -1.521 -3.338 1.428) 3.937 2.508 ( 1.990 1.368 0.724) 2.522 2.530 ( -0.995 -0.073 -0.366) 1.063 2.567 ( 2.747 -3.180 0.633) 4.250 2.621 ( -0.281 1.469 -0.431) 1.556 2.692 ( 1.162 -4.000 0.109) 4.167 2.720 ( 0.718 2.083 -0.710) 2.315 2.828 ( 1.780 -3.153 -0.173) 3.625 2.909 ( 0.600 3.344 -0.539) 3.439 2.927 ( 0.715 2.262 1.167) 2.644 3.057 ( -1.307 -0.424 -0.318) 1.411 3.075 ( -0.737 -0.038 -2.389) 2.501 3.236 ( -5.407 2.777 2.897) 6.734 3.252 ( -4.574 2.019 1.090) 5.117 5.222 ( 0.941 3.028 -0.257) 3.181 5.283 ( 0.462 0.410 0.326) 0.698 5.640 ( 1.655 2.265 0.954) 2.963 5.728 ( 2.576 -2.326 1.555) 3.803 6.231 ( -2.542 0.410 -1.816) 3.151 6.243 ( -3.483 -0.125 -0.768) 3.569 ======================= Grid point 138 (72/84) ======================= q-point: ( 0.38 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.952 4.835 -4.525) 6.690 0.650 ( -4.988 5.909 2.097) 8.012 0.701 ( -0.546 -0.374 0.829) 1.061 0.772 ( -1.040 1.892 3.414) 4.040 0.838 ( 0.274 0.411 1.448) 1.530 0.961 ( 1.434 0.250 -2.990) 3.326 1.020 ( 0.979 -3.076 3.656) 4.877 1.100 ( -4.104 -2.098 -0.764) 4.672 1.141 ( -4.240 1.614 -1.172) 4.685 1.176 ( 1.347 -2.013 -1.704) 2.961 1.228 ( -0.756 0.742 2.253) 2.490 1.295 ( 2.107 -1.588 3.611) 4.473 1.348 ( 0.216 -3.104 -0.975) 3.260 1.396 ( 0.115 -3.814 0.426) 3.840 1.439 ( -0.500 0.492 -0.807) 1.070 1.491 ( -1.282 -3.039 -0.967) 3.437 1.612 ( 0.035 -0.274 0.584) 0.646 1.647 ( 0.042 -0.310 0.504) 0.593 1.652 ( -1.785 0.399 0.255) 1.847 1.726 ( 2.653 5.635 -0.363) 6.239 1.739 ( -1.350 -2.443 -2.036) 3.455 1.811 ( -1.504 -1.914 1.419) 2.818 1.866 ( 1.208 0.161 -1.715) 2.103 1.878 ( -2.781 4.276 -0.754) 5.157 1.959 ( 4.962 1.226 -2.070) 5.515 2.001 ( 0.644 3.373 -0.745) 3.514 2.085 ( -0.437 0.360 -1.222) 1.347 2.144 ( -0.867 0.129 1.751) 1.958 2.153 ( 0.457 -2.466 1.098) 2.738 2.212 ( -0.534 -0.453 -0.472) 0.844 2.294 ( -1.230 -0.183 2.707) 2.979 2.345 ( 0.920 1.109 -0.392) 1.493 2.368 ( 1.492 -1.332 -0.037) 2.000 2.411 ( 0.907 -3.949 -0.782) 4.127 2.482 ( 2.091 3.049 -0.200) 3.702 2.509 ( 0.407 0.961 -1.174) 1.571 2.546 ( -0.573 -0.127 1.776) 1.871 2.600 ( 0.288 1.435 -0.118) 1.468 2.617 ( 1.112 -2.192 -2.261) 3.340 2.695 ( -1.050 1.637 -2.044) 2.821 2.718 ( 0.724 -1.760 1.462) 2.400 2.827 ( 0.251 -1.960 -2.051) 2.848 2.921 ( 1.195 3.258 0.155) 3.474 2.952 ( -0.012 1.734 1.440) 2.253 3.047 ( 1.216 -1.746 -0.609) 2.213 3.061 ( 0.403 -1.456 0.250) 1.531 3.193 ( -3.210 2.626 2.551) 4.869 3.205 ( -3.833 2.074 2.993) 5.287 5.237 ( 0.755 2.480 0.331) 2.613 5.282 ( -0.494 0.664 -0.174) 0.845 5.682 ( 1.668 1.807 1.386) 2.823 5.765 ( 0.431 -2.381 0.187) 2.427 6.179 ( -1.502 0.180 -1.302) 1.996 6.184 ( -1.703 -0.016 -1.355) 2.177 ======================= Grid point 139 (73/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -3.800 5.467 1.540) 6.834 0.586 ( 3.886 5.781 -2.358) 7.354 0.757 ( 3.096 -0.471 2.617) 4.081 0.765 ( -4.093 -1.727 2.247) 4.979 0.877 ( 0.599 1.608 2.269) 2.845 0.948 ( -1.738 0.676 -4.218) 4.612 1.025 ( 1.223 2.198 0.740) 2.622 1.049 ( -1.539 3.628 -1.658) 4.276 1.093 ( 0.884 -5.876 2.044) 6.284 1.139 ( -0.310 -4.640 -2.827) 5.443 1.278 ( 0.762 -3.644 3.325) 4.992 1.311 ( -1.181 -3.716 -0.601) 3.945 1.367 ( 1.252 -2.443 1.213) 3.001 1.390 ( -0.143 -3.596 -0.823) 3.691 1.450 ( -1.534 0.373 1.656) 2.288 1.479 ( 0.161 -0.833 -1.058) 1.357 1.603 ( 0.807 -1.402 0.523) 1.700 1.624 ( -1.040 -2.382 -1.567) 3.035 1.664 ( -0.340 0.761 2.964) 3.079 1.718 ( 0.319 -0.952 -1.423) 1.742 1.776 ( 2.439 6.996 0.995) 7.476 1.804 ( -2.143 4.049 -1.778) 4.914 1.815 ( -0.682 0.571 1.699) 1.918 1.863 ( 0.630 -0.230 -2.608) 2.693 1.987 ( -1.516 1.612 0.559) 2.282 2.013 ( 0.890 -0.448 -2.072) 2.299 2.061 ( 0.052 -1.731 0.448) 1.789 2.085 ( -0.841 0.208 -1.711) 1.918 2.192 ( -1.178 -0.281 1.830) 2.194 2.221 ( 2.113 1.813 -1.141) 3.009 2.316 ( -1.722 -1.854 4.193) 4.897 2.358 ( 1.350 1.208 0.939) 2.041 2.383 ( -0.126 -2.547 0.034) 2.550 2.432 ( 2.316 -1.971 -2.816) 4.145 2.482 ( -0.059 1.727 1.294) 2.159 2.515 ( -0.928 2.278 -0.960) 2.640 2.535 ( -1.479 0.712 0.338) 1.676 2.562 ( -0.390 -1.387 -3.088) 3.408 2.626 ( 0.800 0.983 1.479) 1.948 2.659 ( -0.700 1.602 -1.768) 2.486 2.746 ( -0.446 -1.918 2.953) 3.549 2.804 ( 0.161 -2.215 -2.947) 3.690 2.947 ( -0.664 2.325 0.452) 2.460 2.948 ( 0.580 2.627 0.355) 2.714 3.064 ( -0.938 -2.797 0.613) 3.013 3.074 ( 1.060 -3.041 -0.397) 3.245 3.186 ( -1.224 3.901 2.609) 4.850 3.205 ( 1.922 3.176 0.628) 3.765 5.254 ( 0.230 1.596 0.747) 1.777 5.269 ( 0.093 0.912 -0.871) 1.265 5.722 ( 0.765 0.280 1.853) 2.024 5.751 ( -0.959 -1.097 -1.182) 1.876 6.155 ( -0.355 0.257 -0.300) 0.532 6.159 ( -0.133 0.042 -0.742) 0.755 ======================= Grid point 140 (74/84) ======================= q-point: (-0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -2.992 5.134 1.361) 6.096 0.698 ( 9.143 6.153 -1.797) 11.166 0.707 ( -2.538 -2.450 0.502) 3.563 0.797 ( -2.137 3.138 -0.075) 3.797 0.853 ( -2.840 2.499 1.258) 3.987 0.914 ( 1.403 2.423 0.682) 2.882 1.047 ( 0.234 -0.982 1.012) 1.430 1.097 ( 2.236 -3.058 -0.186) 3.793 1.119 ( 4.286 -1.412 1.178) 4.664 1.151 ( 2.336 -3.647 -0.805) 4.406 1.287 ( 0.275 -1.663 -1.639) 2.351 1.324 ( -0.327 -3.504 1.461) 3.811 1.337 ( -2.392 -0.996 -1.646) 3.070 1.396 ( -0.221 -2.889 -1.215) 3.142 1.430 ( -1.298 -1.509 2.068) 2.870 1.459 ( -0.474 -2.710 1.580) 3.173 1.617 ( 0.697 -0.300 -0.775) 1.084 1.658 ( 1.682 -0.862 -0.025) 1.890 1.679 ( -0.855 0.221 4.127) 4.220 1.688 ( 0.082 -0.481 -2.713) 2.756 1.738 ( -2.376 4.772 -1.730) 5.605 1.821 ( 0.874 1.151 0.844) 1.674 1.831 ( -0.998 -0.145 0.543) 1.146 1.877 ( 3.805 2.359 -0.049) 4.478 1.926 ( -4.023 -0.324 0.822) 4.119 1.988 ( -2.384 2.503 0.476) 3.490 2.063 ( 0.578 2.188 1.404) 2.663 2.126 ( 1.714 -3.369 0.371) 3.798 2.182 ( -0.500 -3.718 0.331) 3.766 2.235 ( 1.573 3.248 -2.241) 4.248 2.301 ( -3.882 -3.149 1.863) 5.334 2.372 ( 1.155 0.805 -3.153) 3.453 2.377 ( -1.372 -2.755 0.880) 3.201 2.415 ( -0.285 0.422 -2.801) 2.847 2.469 ( -1.429 3.186 1.116) 3.666 2.490 ( -1.199 0.776 0.627) 1.560 2.548 ( 0.811 0.545 3.603) 3.733 2.568 ( 0.782 0.470 -0.274) 0.953 2.630 ( -0.084 -0.574 -2.183) 2.259 2.655 ( 0.300 1.583 1.818) 2.429 2.754 ( -2.106 -1.928 -1.378) 3.170 2.777 ( -0.398 -3.255 2.227) 3.964 2.921 ( -1.635 2.516 0.101) 3.002 2.968 ( 0.423 1.946 -0.178) 2.000 3.037 ( -2.143 -2.544 0.490) 3.362 3.069 ( -0.653 -1.593 -0.592) 1.821 3.216 ( 2.669 4.184 0.083) 4.963 3.263 ( 5.288 2.516 -2.107) 6.223 5.245 ( -0.868 1.845 -0.378) 2.074 5.282 ( 1.392 0.542 -0.242) 1.513 5.706 ( -2.048 0.776 -0.912) 2.373 5.758 ( 0.711 -1.754 0.983) 2.132 6.159 ( 0.589 0.305 0.660) 0.935 6.161 ( 0.700 0.205 0.641) 0.971 ======================= Grid point 141 (75/84) ======================= q-point: (-0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -1.444 8.121 4.735) 9.511 0.669 ( -5.298 10.116 -2.962) 11.798 0.740 ( 3.642 -1.193 1.327) 4.056 0.836 ( 4.893 1.698 -1.918) 5.523 0.875 ( 4.107 -0.011 -0.384) 4.125 0.960 ( 1.350 1.207 2.152) 2.813 1.060 ( 3.456 -1.521 -1.521) 4.071 1.114 ( 0.032 -4.092 1.182) 4.259 1.152 ( -1.451 0.642 -2.969) 3.367 1.196 ( 1.240 1.561 0.431) 2.040 1.243 ( -2.575 2.885 -1.002) 3.995 1.301 ( -1.227 -1.041 -0.293) 1.636 1.304 ( 1.018 -3.183 -1.029) 3.497 1.402 ( 1.942 -5.148 2.237) 5.939 1.465 ( 2.489 -1.428 1.600) 3.286 1.515 ( 2.621 -3.352 1.219) 4.426 1.585 ( -2.721 -0.153 -0.363) 2.750 1.657 ( 0.027 1.232 0.300) 1.268 1.672 ( -1.830 3.377 -1.875) 4.274 1.678 ( -0.936 -1.745 0.998) 2.217 1.729 ( -0.455 -0.565 2.432) 2.537 1.819 ( -0.436 1.137 1.826) 2.195 1.851 ( 1.009 -2.969 0.747) 3.224 1.885 ( -1.657 -2.404 1.800) 3.430 1.947 ( 4.289 5.122 -2.407) 7.101 1.968 ( -2.845 2.522 1.670) 4.152 2.053 ( -2.037 3.651 1.109) 4.325 2.150 ( 0.098 -3.070 0.730) 3.157 2.181 ( 0.427 -2.757 -1.719) 3.277 2.197 ( -3.016 1.189 0.024) 3.242 2.283 ( -0.588 -2.772 1.424) 3.172 2.331 ( -1.584 0.091 -1.909) 2.483 2.361 ( -0.056 1.909 -2.167) 2.889 2.402 ( -0.904 0.946 1.239) 1.802 2.458 ( 0.378 -0.670 -0.297) 0.825 2.496 ( -0.184 -0.553 1.486) 1.596 2.537 ( -3.053 -0.098 -0.748) 3.145 2.595 ( -0.047 -2.629 -0.554) 2.687 2.608 ( 0.731 1.273 -0.833) 1.688 2.677 ( -1.341 0.714 2.770) 3.159 2.697 ( -2.065 -1.712 -0.107) 2.685 2.800 ( -1.101 -2.570 2.752) 3.923 2.902 ( -0.913 2.697 0.285) 2.861 2.952 ( -0.892 0.532 -1.246) 1.622 3.027 ( -0.327 -0.309 1.513) 1.578 3.057 ( 0.032 -0.853 0.343) 0.920 3.264 ( 3.710 4.172 -1.215) 5.713 3.324 ( 6.388 1.963 -4.426) 8.016 5.224 ( -1.116 2.780 -0.379) 3.020 5.295 ( 0.625 -0.007 -0.895) 1.091 5.663 ( -1.581 2.098 -1.243) 2.906 5.759 ( -0.785 -2.877 -1.439) 3.312 6.190 ( 1.317 0.648 2.117) 2.577 6.206 ( 2.470 -0.161 2.874) 3.794 ======================= Grid point 142 (76/84) ======================= q-point: (-0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -3.279 10.674 2.914) 11.540 0.600 ( -1.408 9.137 3.921) 10.042 0.796 ( 1.123 -0.713 -0.501) 1.421 0.843 ( 1.004 1.023 -2.817) 3.161 0.941 ( -0.985 -4.500 -5.526) 7.194 0.961 ( 3.936 -2.291 -3.852) 5.964 1.051 ( 1.305 2.439 -4.179) 5.012 1.129 ( 2.726 -2.891 -1.747) 4.340 1.165 ( -0.780 2.456 0.302) 2.594 1.185 ( -0.792 6.211 5.676) 8.451 1.221 ( 2.193 3.623 3.108) 5.253 1.316 ( 1.751 -1.883 -0.037) 2.572 1.365 ( 3.106 -4.252 2.222) 5.715 1.437 ( -0.330 -4.256 0.998) 4.384 1.522 ( 1.473 -1.044 0.598) 1.902 1.544 ( 0.236 -1.093 -0.842) 1.399 1.554 ( 0.446 0.152 0.575) 0.744 1.621 ( -1.922 1.800 -1.092) 2.851 1.665 ( 0.827 1.150 1.224) 1.872 1.691 ( -1.667 -1.968 3.105) 4.036 1.734 ( -0.806 2.336 -0.526) 2.526 1.809 ( -2.936 -0.569 2.439) 3.859 1.870 ( -2.178 0.711 -1.201) 2.587 1.896 ( -0.388 0.260 2.557) 2.599 1.922 ( 1.476 -1.703 0.627) 2.339 1.981 ( 1.818 1.693 -1.627) 2.970 2.058 ( -0.873 2.740 0.890) 3.011 2.113 ( -1.059 1.875 -2.962) 3.662 2.154 ( -3.710 -1.585 2.704) 4.857 2.189 ( 0.425 1.955 0.173) 2.008 2.268 ( -1.996 -6.016 1.043) 6.424 2.306 ( 0.003 -0.274 -1.488) 1.513 2.336 ( -0.211 2.169 -1.624) 2.718 2.391 ( -0.765 -2.246 -0.170) 2.379 2.449 ( -1.868 0.501 -0.538) 2.008 2.502 ( 1.470 -1.139 0.939) 2.084 2.531 ( 0.384 -3.728 1.197) 3.934 2.552 ( -0.234 -2.386 -1.753) 2.970 2.622 ( 0.066 0.721 0.623) 0.955 2.662 ( -1.404 -2.733 1.327) 3.347 2.693 ( -1.310 1.811 1.262) 2.567 2.785 ( -2.936 -2.607 0.493) 3.957 2.895 ( -0.494 2.930 0.557) 3.023 2.924 ( -0.513 1.210 -1.316) 1.860 3.053 ( -0.103 0.806 3.131) 3.235 3.084 ( 1.601 -0.456 1.341) 2.138 3.308 ( 2.606 4.455 -0.558) 5.191 3.375 ( 5.751 1.790 -4.986) 7.819 5.205 ( -0.738 3.076 0.199) 3.170 5.278 ( -0.779 -0.099 -1.722) 1.892 5.630 ( -0.469 2.045 -1.308) 2.472 5.702 ( -2.335 -1.621 -3.184) 4.268 6.245 ( 1.242 1.234 3.404) 3.828 6.290 ( 2.985 -1.274 2.372) 4.020 ======================= Grid point 143 (77/84) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.904 -3.968 -1.961) 4.518 0.639 ( -0.904 3.968 -1.961) 4.518 0.799 ( 0.888 -3.918 2.099) 4.533 0.799 ( 0.888 3.918 2.099) 4.533 0.856 ( -1.436 -3.569 -2.940) 4.841 0.856 ( -1.436 3.569 -2.940) 4.841 1.119 ( 0.163 -2.142 -0.181) 2.156 1.119 ( 0.163 2.142 -0.181) 2.156 1.185 ( -1.401 -2.462 -1.612) 3.259 1.185 ( -1.401 2.462 -1.612) 3.259 1.337 ( -0.674 -0.652 1.374) 1.664 1.337 ( -0.674 0.652 1.374) 1.664 1.440 ( 3.920 -0.679 0.512) 4.011 1.440 ( 3.920 0.679 0.512) 4.011 1.535 ( -3.181 -4.265 4.616) 7.044 1.535 ( -3.181 4.265 4.616) 7.044 1.628 ( 3.261 -1.568 -0.600) 3.668 1.628 ( 3.261 1.568 -0.600) 3.668 1.671 ( -0.659 -2.431 0.114) 2.521 1.671 ( -0.659 2.431 0.114) 2.521 1.742 ( -2.002 -0.579 0.055) 2.085 1.742 ( -2.002 0.579 0.055) 2.085 1.852 ( -0.797 -1.145 1.851) 2.318 1.852 ( -0.797 1.145 1.851) 2.318 1.990 ( 0.628 -0.616 1.292) 1.563 1.990 ( 0.628 0.616 1.292) 1.563 2.093 ( -2.497 -4.237 0.936) 5.007 2.093 ( -2.497 4.237 0.936) 5.007 2.174 ( 2.065 -1.318 -0.810) 2.580 2.174 ( 2.065 1.318 -0.810) 2.580 2.197 ( -0.538 -3.745 -2.480) 4.524 2.197 ( -0.538 3.745 -2.480) 4.524 2.370 ( -0.392 -0.844 -0.304) 0.979 2.370 ( -0.392 0.844 -0.304) 0.979 2.452 ( 0.778 -0.276 -0.738) 1.107 2.452 ( 0.778 0.276 -0.738) 1.107 2.532 ( 0.369 -0.231 0.398) 0.591 2.532 ( 0.369 0.231 0.398) 0.591 2.651 ( 0.714 -1.371 2.433) 2.882 2.651 ( 0.714 1.371 2.433) 2.882 2.695 ( -1.691 -1.218 -0.992) 2.308 2.695 ( -1.691 1.218 -0.992) 2.308 2.931 ( -0.188 -0.446 0.491) 0.689 2.931 ( -0.188 0.446 0.491) 0.689 3.103 ( 0.041 -1.308 1.598) 2.065 3.103 ( 0.041 1.308 1.598) 2.065 3.388 ( 0.284 -1.705 -1.475) 2.272 3.388 ( 0.284 1.705 -1.475) 2.272 5.240 ( 0.077 -0.871 -0.458) 0.987 5.240 ( 0.077 0.871 -0.458) 0.987 5.637 ( -0.037 -0.597 -1.247) 1.384 5.637 ( -0.037 0.597 -1.247) 1.384 6.313 ( -0.263 -0.985 1.916) 2.170 6.313 ( -0.263 0.985 1.916) 2.170 ======================= Grid point 145 (78/84) ======================= q-point: ( 0.12 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 3.787 -3.175 1.408) 5.139 0.667 ( 3.787 3.175 1.408) 5.139 0.802 ( -1.299 -2.789 -0.760) 3.169 0.802 ( -1.299 2.789 -0.760) 3.169 0.847 ( 0.118 -5.453 1.807) 5.746 0.847 ( 0.118 5.453 1.807) 5.746 1.044 ( -5.372 -3.589 1.278) 6.585 1.044 ( -5.372 3.589 1.278) 6.585 1.205 ( 0.630 -1.249 0.853) 1.638 1.205 ( 0.630 1.249 0.853) 1.638 1.297 ( -5.572 -3.343 1.184) 6.605 1.297 ( -5.572 3.343 1.184) 6.605 1.411 ( -1.075 -0.329 -4.134) 4.284 1.411 ( -1.075 0.329 -4.134) 4.284 1.535 ( -2.449 -1.066 1.189) 2.924 1.535 ( -2.449 1.066 1.189) 2.924 1.646 ( 1.634 -6.436 -1.613) 6.833 1.646 ( 1.634 6.436 -1.613) 6.833 1.679 ( 1.100 -0.523 0.260) 1.245 1.679 ( 1.100 0.523 0.260) 1.245 1.787 ( 2.737 -6.440 1.759) 7.216 1.787 ( 2.737 6.440 1.759) 7.216 1.858 ( 0.421 -1.268 0.558) 1.448 1.858 ( 0.421 1.268 0.558) 1.448 1.990 ( -0.325 -2.120 -1.051) 2.389 1.990 ( -0.325 2.120 -1.051) 2.389 2.083 ( -1.363 -5.846 3.042) 6.730 2.083 ( -1.363 5.846 3.042) 6.730 2.166 ( -0.076 -2.908 -0.798) 3.016 2.166 ( -0.076 2.908 -0.798) 3.016 2.237 ( 4.661 -1.439 -0.155) 4.880 2.237 ( 4.661 1.439 -0.155) 4.880 2.366 ( -0.453 -3.224 0.697) 3.330 2.366 ( -0.453 3.224 0.697) 3.330 2.461 ( 1.555 -2.264 -1.019) 2.930 2.461 ( 1.555 2.264 -1.019) 2.930 2.529 ( -0.390 -1.671 -0.503) 1.788 2.529 ( -0.390 1.671 -0.503) 1.788 2.654 ( -0.394 -0.569 -1.019) 1.232 2.654 ( -0.394 0.569 -1.019) 1.232 2.718 ( 2.324 -2.077 2.213) 3.823 2.718 ( 2.324 2.077 2.213) 3.823 2.937 ( 0.376 -0.328 0.228) 0.549 2.937 ( 0.376 0.328 0.228) 0.549 3.100 ( -1.221 -1.278 -0.420) 1.817 3.100 ( -1.221 1.278 -0.420) 1.817 3.343 ( -4.293 -0.889 -0.098) 4.385 3.343 ( -4.293 0.889 -0.098) 4.385 5.250 ( 1.278 -1.172 -0.072) 1.735 5.250 ( 1.278 1.172 -0.072) 1.735 5.644 ( 1.437 -1.329 0.320) 1.983 5.644 ( 1.437 1.329 0.320) 1.983 6.298 ( -2.659 -0.226 0.061) 2.670 6.298 ( -2.659 0.226 0.061) 2.670 ======================= Grid point 147 (79/84) ======================= q-point: ( 0.25 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.233 -4.068 -3.294) 5.240 0.711 ( -0.233 4.068 -3.294) 5.240 0.780 ( -2.381 -2.435 3.116) 4.616 0.780 ( -2.381 2.435 3.116) 4.616 0.843 ( -1.520 -1.055 2.440) 3.062 0.843 ( -1.520 1.055 2.440) 3.062 1.050 ( 0.999 -2.532 4.042) 4.874 1.050 ( 0.999 2.532 4.042) 4.874 1.152 ( -4.023 -2.411 -0.421) 4.709 1.152 ( -4.023 2.411 -0.421) 4.709 1.279 ( 0.428 -4.618 2.065) 5.077 1.279 ( 0.428 4.618 2.065) 5.077 1.348 ( -1.484 -2.274 -3.673) 4.568 1.348 ( -1.484 2.274 -3.673) 4.568 1.496 ( -2.933 -0.949 -0.111) 3.085 1.496 ( -2.933 0.949 -0.111) 3.085 1.638 ( 0.088 -3.894 -1.221) 4.082 1.638 ( 0.088 3.894 -1.221) 4.082 1.708 ( 1.096 -1.673 -0.500) 2.061 1.708 ( 1.096 1.673 -0.500) 2.061 1.777 ( -1.715 -3.350 -0.673) 3.823 1.777 ( -1.715 3.350 -0.673) 3.823 1.904 ( 3.294 -4.019 -1.541) 5.420 1.904 ( 3.294 4.019 -1.541) 5.420 1.992 ( 1.040 -2.424 0.755) 2.744 1.992 ( 1.040 2.424 0.755) 2.744 2.085 ( -1.148 -2.841 0.810) 3.170 2.085 ( -1.148 2.841 0.810) 3.170 2.169 ( 0.142 -4.075 0.882) 4.172 2.169 ( 0.142 4.075 0.882) 4.172 2.300 ( 2.665 -0.740 -0.518) 2.814 2.300 ( 2.665 0.740 -0.518) 2.814 2.370 ( -1.120 -3.454 1.866) 4.082 2.370 ( -1.120 3.454 1.866) 4.082 2.494 ( 3.487 -4.142 -1.232) 5.553 2.494 ( 3.487 4.142 -1.232) 5.553 2.525 ( 0.928 -0.633 0.492) 1.226 2.525 ( 0.928 0.633 0.492) 1.226 2.646 ( 0.326 -1.352 -0.666) 1.542 2.646 ( 0.326 1.352 -0.666) 1.542 2.768 ( 1.547 -3.041 0.248) 3.421 2.768 ( 1.547 3.041 0.248) 3.421 2.948 ( 0.836 -0.574 0.111) 1.020 2.948 ( 0.836 0.574 0.111) 1.020 3.060 ( -1.730 -0.992 -1.385) 2.428 3.060 ( -1.730 0.992 -1.385) 2.428 3.267 ( -5.522 -0.433 2.305) 5.999 3.267 ( -5.522 0.433 2.305) 5.999 5.269 ( 0.799 -1.796 -0.012) 1.966 5.269 ( 0.799 1.796 -0.012) 1.966 5.684 ( 2.036 -2.422 1.033) 3.329 5.684 ( 2.036 2.422 1.033) 3.329 6.239 ( -3.129 -0.336 -1.236) 3.381 6.239 ( -3.129 0.336 -1.236) 3.381 ======================= Grid point 149 (80/84) ======================= q-point: ( 0.38 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.275 -4.783 -2.214) 5.277 0.651 ( -0.275 4.783 -2.214) 5.277 0.756 ( -5.624 -3.954 4.067) 7.988 0.756 ( -5.624 3.954 4.067) 7.988 0.876 ( 1.667 -4.291 1.824) 4.952 0.876 ( 1.667 4.291 1.824) 4.952 1.065 ( 0.869 -3.630 -1.797) 4.143 1.065 ( 0.869 3.630 -1.797) 4.143 1.134 ( -2.317 -1.047 0.560) 2.603 1.134 ( -2.317 1.047 0.560) 2.603 1.291 ( -2.102 -3.557 -0.497) 4.162 1.291 ( -2.102 3.557 -0.497) 4.162 1.310 ( 1.001 -3.400 1.062) 3.700 1.310 ( 1.001 3.400 1.062) 3.700 1.456 ( -0.183 -1.423 -0.470) 1.510 1.456 ( -0.183 1.423 -0.470) 1.510 1.630 ( -1.608 -1.597 0.610) 2.347 1.630 ( -1.608 1.597 0.610) 2.347 1.679 ( -1.295 -2.838 -0.836) 3.230 1.679 ( -1.295 2.838 -0.836) 3.230 1.783 ( 1.536 -1.189 0.578) 2.027 1.783 ( 1.536 1.189 0.578) 2.027 1.925 ( 3.065 -5.359 -3.316) 7.008 1.925 ( 3.065 5.359 -3.316) 7.008 1.996 ( -1.718 -5.622 0.000) 5.879 1.996 ( -1.718 5.622 0.000) 5.879 2.072 ( -0.517 -3.586 -0.929) 3.740 2.072 ( -0.517 3.586 -0.929) 3.740 2.199 ( 1.307 -2.915 2.458) 4.031 2.199 ( 1.307 2.915 2.458) 4.031 2.324 ( 1.151 -3.160 -0.597) 3.416 2.324 ( 1.151 3.160 -0.598) 3.416 2.363 ( -1.068 -0.519 1.137) 1.644 2.363 ( -1.068 0.519 1.137) 1.644 2.514 ( 0.855 -0.639 -0.407) 1.142 2.514 ( 0.855 0.639 -0.407) 1.142 2.567 ( 1.238 -2.607 -0.508) 2.931 2.567 ( 1.238 2.607 -0.508) 2.931 2.645 ( 0.198 -3.097 0.370) 3.125 2.645 ( 0.198 3.097 0.370) 3.125 2.772 ( 0.429 -3.729 -1.920) 4.216 2.772 ( 0.429 3.729 -1.920) 4.216 2.969 ( 1.339 -1.255 0.349) 1.868 2.969 ( 1.339 1.255 0.349) 1.868 3.030 ( -0.781 -1.080 -0.143) 1.340 3.030 ( -0.781 1.080 -0.143) 1.340 3.223 ( -3.516 -0.364 3.579) 5.031 3.223 ( -3.516 0.364 3.579) 5.031 5.275 ( 0.109 -1.361 -0.146) 1.373 5.275 ( 0.109 1.361 -0.146) 1.373 5.721 ( 1.103 -2.306 0.556) 2.616 5.721 ( 1.103 2.306 0.556) 2.616 6.183 ( -1.726 -0.151 -1.134) 2.071 6.183 ( -1.726 0.151 -1.134) 2.071 ======================= Grid point 151 (81/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -3.023 -3.969 2.128) 5.424 0.657 ( -3.023 3.969 2.128) 5.424 0.719 ( 2.008 -2.995 0.425) 3.631 0.719 ( 2.008 2.995 0.425) 3.631 0.923 ( 1.670 -3.369 0.390) 3.780 0.923 ( 1.670 3.369 0.390) 3.780 1.039 ( -2.025 -2.540 -0.814) 3.349 1.039 ( -2.025 2.540 -0.814) 3.349 1.101 ( 0.282 -1.736 -0.996) 2.021 1.101 ( 0.282 1.736 -0.996) 2.021 1.247 ( -1.540 -1.923 0.414) 2.498 1.247 ( -1.540 1.923 0.414) 2.498 1.346 ( 1.130 -0.684 0.681) 1.486 1.346 ( 1.130 0.684 0.681) 1.486 1.466 ( -0.798 -0.905 0.339) 1.253 1.466 ( -0.798 0.905 0.339) 1.253 1.592 ( -0.148 -0.575 -0.623) 0.861 1.592 ( -0.148 0.575 -0.623) 0.861 1.691 ( 0.068 -1.795 1.826) 2.561 1.691 ( 0.068 1.795 1.826) 2.561 1.804 ( 0.091 -0.954 0.054) 0.960 1.804 ( 0.091 0.954 0.054) 0.960 1.931 ( -1.715 -6.149 -0.198) 6.386 1.931 ( -1.715 6.149 -0.198) 6.386 1.960 ( 1.953 -4.871 -2.718) 5.910 1.960 ( 1.953 4.871 -2.718) 5.910 2.057 ( -0.043 -1.136 -0.661) 1.315 2.057 ( -0.043 1.136 -0.661) 1.315 2.229 ( -1.687 -2.684 2.145) 3.828 2.229 ( -1.687 2.684 2.145) 3.828 2.323 ( -1.195 -3.415 1.286) 3.840 2.323 ( -1.195 3.415 1.286) 3.840 2.384 ( 3.017 -2.101 -1.307) 3.902 2.384 ( 3.017 2.101 -1.307) 3.902 2.516 ( -0.923 -1.253 0.484) 1.630 2.516 ( -0.923 1.253 0.484) 1.630 2.548 ( -0.036 -0.547 -1.395) 1.498 2.548 ( -0.036 0.547 -1.395) 1.498 2.663 ( -0.264 -2.109 1.672) 2.704 2.663 ( -0.264 2.109 1.672) 2.704 2.750 ( -0.353 -2.827 -1.913) 3.431 2.750 ( -0.353 2.827 -1.913) 3.431 2.988 ( -0.356 -0.792 0.514) 1.009 2.988 ( -0.356 0.792 0.514) 1.009 3.024 ( 0.181 -0.915 -0.029) 0.933 3.024 ( 0.181 0.915 -0.029) 0.933 3.231 ( 0.405 -0.597 2.088) 2.209 3.231 ( 0.405 0.597 2.088) 2.209 5.274 ( 0.117 -0.471 -0.204) 0.526 5.274 ( 0.117 0.471 -0.204) 0.526 5.733 ( -0.040 -0.830 0.164) 0.847 5.733 ( -0.040 0.830 0.164) 0.847 6.158 ( -0.308 -0.105 -0.341) 0.471 6.158 ( -0.308 0.105 -0.341) 0.471 ======================= Grid point 153 (82/84) ======================= q-point: (-0.38 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -2.220 -6.720 1.935) 7.337 0.612 ( -2.220 6.720 1.935) 7.337 0.802 ( 4.901 -3.037 -0.497) 5.787 0.802 ( 4.901 3.037 -0.497) 5.787 0.912 ( -0.559 -2.641 -1.539) 3.108 0.912 ( -0.559 2.641 -1.539) 3.108 1.041 ( -0.367 -1.016 0.040) 1.082 1.041 ( -0.367 1.016 0.040) 1.082 1.113 ( 3.100 -2.565 2.367) 4.668 1.113 ( 3.100 2.565 2.367) 4.668 1.270 ( 1.288 -1.592 1.988) 2.854 1.270 ( 1.288 1.592 1.988) 2.854 1.348 ( -0.273 -1.925 -2.855) 3.454 1.348 ( -0.273 1.925 -2.855) 3.454 1.429 ( -2.333 -0.790 1.910) 3.117 1.429 ( -2.333 0.790 1.910) 3.117 1.633 ( 3.149 -1.656 0.352) 3.575 1.633 ( 3.149 1.656 0.352) 3.575 1.680 ( -1.835 -0.192 -0.076) 1.847 1.680 ( -1.835 0.192 -0.076) 1.847 1.794 ( -1.366 -1.328 -0.489) 1.966 1.794 ( -1.366 1.328 -0.489) 1.966 1.875 ( -3.454 -4.225 0.823) 5.519 1.875 ( -3.454 4.225 0.823) 5.519 2.010 ( 4.407 -6.654 -0.378) 7.990 2.010 ( 4.407 6.654 -0.378) 7.990 2.051 ( -0.322 -4.198 0.161) 4.213 2.051 ( -0.322 4.198 0.161) 4.213 2.198 ( -4.592 -4.357 2.398) 6.769 2.198 ( -4.592 4.357 2.398) 6.769 2.316 ( -0.575 -3.263 0.271) 3.324 2.316 ( -0.575 3.263 0.271) 3.324 2.400 ( 1.912 -1.533 -2.821) 3.737 2.400 ( 1.912 1.533 -2.821) 3.737 2.508 ( -1.271 -0.413 0.872) 1.596 2.508 ( -1.271 0.413 0.872) 1.596 2.556 ( 0.902 -0.941 0.159) 1.314 2.556 ( 0.902 0.941 0.159) 1.314 2.658 ( -1.310 -2.630 -0.095) 2.940 2.658 ( -1.310 2.631 -0.095) 2.940 2.731 ( -1.183 -1.430 1.468) 2.366 2.731 ( -1.183 1.430 1.468) 2.366 2.969 ( -1.951 -2.321 0.378) 3.056 2.969 ( -1.951 2.321 0.378) 3.056 3.030 ( 0.337 -2.095 -0.131) 2.126 3.030 ( 0.337 2.095 -0.131) 2.126 3.272 ( 3.657 -1.480 -1.104) 4.096 3.272 ( 3.657 1.480 -1.104) 4.096 5.275 ( 0.224 -1.161 -0.182) 1.196 5.275 ( 0.224 1.161 -0.182) 1.196 5.728 ( -0.638 -1.489 -0.043) 1.621 5.728 ( -0.638 1.489 -0.043) 1.621 6.163 ( 0.656 -0.057 0.721) 0.977 6.163 ( 0.656 0.057 0.721) 0.977 ======================= Grid point 155 (83/84) ======================= q-point: (-0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 2.403 -7.957 2.956) 8.822 0.649 ( 2.403 7.957 2.956) 8.822 0.826 ( -0.933 -4.320 -1.447) 4.650 0.826 ( -0.933 4.320 -1.447) 4.650 0.900 ( 2.477 -4.208 -3.190) 5.833 0.900 ( 2.477 4.208 -3.190) 5.833 1.064 ( 2.670 -1.659 1.684) 3.566 1.064 ( 2.670 1.659 1.684) 3.566 1.196 ( 3.623 -3.706 -2.225) 5.640 1.196 ( 3.623 3.706 -2.225) 5.640 1.278 ( -2.068 -2.104 1.424) 3.276 1.278 ( -2.068 2.104 1.424) 3.276 1.301 ( -0.787 -2.749 0.269) 2.872 1.301 ( -0.787 2.749 0.269) 2.872 1.473 ( 3.259 -1.604 2.523) 4.422 1.473 ( 3.259 1.604 2.523) 4.422 1.622 ( -2.477 -3.396 -0.155) 4.206 1.622 ( -2.477 3.396 -0.155) 4.206 1.689 ( -1.431 -1.548 1.538) 2.610 1.689 ( -1.431 1.548 1.538) 2.610 1.766 ( 0.961 -3.830 -0.028) 3.949 1.766 ( 0.961 3.830 -0.028) 3.949 1.855 ( -2.069 -2.477 2.756) 4.244 1.855 ( -2.069 2.477 2.756) 4.244 2.018 ( -2.638 -2.460 -0.849) 3.706 2.018 ( -2.638 2.460 -0.849) 3.706 2.087 ( 3.533 -4.844 -0.237) 6.000 2.087 ( 3.533 4.844 -0.237) 6.000 2.161 ( -2.132 -3.217 2.378) 4.533 2.161 ( -2.132 3.217 2.378) 4.533 2.301 ( -1.213 -2.654 -0.795) 3.024 2.301 ( -1.213 2.654 -0.795) 3.024 2.409 ( 1.728 -2.028 -1.580) 3.098 2.409 ( 1.728 2.028 -1.580) 3.098 2.472 ( -3.450 -2.083 0.483) 4.059 2.472 ( -3.450 2.083 0.483) 4.059 2.544 ( -1.396 -1.613 -1.369) 2.535 2.544 ( -1.396 1.613 -1.369) 2.535 2.638 ( -0.755 -1.916 -0.004) 2.059 2.638 ( -0.755 1.916 -0.004) 2.059 2.742 ( -1.166 -3.456 2.964) 4.699 2.742 ( -1.166 3.456 2.964) 4.699 2.945 ( -1.362 -1.621 0.483) 2.171 2.945 ( -1.362 1.621 0.483) 2.171 3.037 ( 0.390 -1.199 0.863) 1.528 3.037 ( 0.390 1.199 0.863) 1.528 3.323 ( 4.993 -1.857 -2.926) 6.077 3.323 ( 4.993 1.857 -2.926) 6.077 5.272 ( -0.345 -2.159 -0.346) 2.213 5.272 ( -0.345 2.159 -0.346) 2.213 5.707 ( -1.068 -2.662 -1.212) 3.114 5.707 ( -1.068 2.662 -1.212) 3.114 6.201 ( 1.828 -0.473 2.426) 3.074 6.201 ( 1.828 0.473 2.426) 3.074 ======================= Grid point 157 (84/84) ======================= q-point: (-0.12 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.506 -6.196 -0.986) 6.295 0.696 ( -0.506 6.196 -0.986) 6.295 0.777 ( -1.603 -4.831 0.464) 5.111 0.777 ( -1.603 4.831 0.464) 5.111 0.908 ( 1.267 -2.032 -3.724) 4.427 0.908 ( 1.267 2.032 -3.724) 4.427 1.088 ( 2.328 -2.047 -3.005) 4.317 1.088 ( 2.328 2.047 -3.005) 4.317 1.233 ( 2.072 -0.906 -1.697) 2.827 1.233 ( 2.072 0.906 -1.697) 2.827 1.295 ( 2.742 -1.627 1.999) 3.763 1.295 ( 2.742 1.627 1.999) 3.763 1.327 ( 1.007 -4.759 4.332) 6.514 1.327 ( 1.007 4.759 4.332) 6.514 1.548 ( 2.487 -0.569 0.244) 2.563 1.548 ( 2.487 0.569 0.244) 2.563 1.584 ( -3.449 -6.012 3.625) 7.821 1.584 ( -3.449 6.012 3.625) 7.821 1.669 ( -0.791 -0.796 0.767) 1.359 1.669 ( -0.791 0.796 0.767) 1.359 1.809 ( -0.098 -4.055 -0.048) 4.057 1.809 ( -0.098 4.055 -0.048) 4.057 1.834 ( -2.420 -1.265 2.413) 3.644 1.834 ( -2.420 1.265 2.413) 3.644 1.972 ( -1.424 -3.968 1.108) 4.359 1.972 ( -1.424 3.968 1.108) 4.359 2.117 ( 0.576 -2.695 -0.857) 2.886 2.117 ( 0.576 2.695 -0.857) 2.886 2.164 ( -0.008 -2.549 0.098) 2.551 2.164 ( -0.008 2.549 0.098) 2.551 2.253 ( -2.774 -3.414 -1.617) 4.687 2.253 ( -2.774 3.414 -1.617) 4.687 2.389 ( -0.861 -2.302 -1.416) 2.836 2.389 ( -0.861 2.302 -1.416) 2.836 2.453 ( -0.062 -3.150 -0.078) 3.152 2.453 ( -0.062 3.150 -0.078) 3.152 2.517 ( -0.085 -1.840 0.264) 1.861 2.517 ( -0.085 1.840 0.264) 1.861 2.631 ( -0.582 -0.615 0.996) 1.308 2.631 ( -0.582 0.615 0.996) 1.308 2.735 ( -2.211 -2.507 0.701) 3.415 2.735 ( -2.211 2.507 0.701) 3.415 2.933 ( -0.778 -0.814 0.540) 1.249 2.933 ( -0.778 0.814 0.540) 1.249 3.069 ( 0.925 -0.980 2.435) 2.783 3.069 ( 0.925 0.980 2.435) 2.783 3.370 ( 4.140 -2.009 -2.589) 5.280 3.370 ( 4.140 2.009 -2.589) 5.280 5.255 ( -0.915 -2.156 -0.587) 2.414 5.255 ( -0.915 2.156 -0.587) 2.414 5.668 ( -1.080 -1.986 -2.131) 3.106 5.668 ( -1.080 1.986 -2.131) 3.106 6.268 ( 1.902 -1.217 3.114) 3.846 6.268 ( 1.902 1.217 3.114) 3.846 =================== 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 3/12960 10.0 11.260 17.421 17.380 0.000 0.943 0.000 3/12960 20.0 2.941 4.451 4.234 0.000 0.229 0.000 3/12960 30.0 1.617 2.434 2.222 0.000 0.127 0.000 3/12960 40.0 1.133 1.704 1.510 0.000 0.087 0.000 3/12960 50.0 0.882 1.325 1.153 0.000 0.067 0.000 3/12960 60.0 0.726 1.090 0.937 0.000 0.054 0.000 3/12960 70.0 0.619 0.928 0.792 0.000 0.045 0.000 3/12960 80.0 0.541 0.809 0.687 0.000 0.039 0.000 3/12960 90.0 0.480 0.718 0.608 0.000 0.035 0.000 3/12960 100.0 0.432 0.645 0.546 0.000 0.031 0.000 3/12960 110.0 0.393 0.586 0.495 0.000 0.028 0.000 3/12960 120.0 0.360 0.537 0.453 0.000 0.026 0.000 3/12960 130.0 0.333 0.496 0.418 0.000 0.024 0.000 3/12960 140.0 0.310 0.460 0.388 0.000 0.022 0.000 3/12960 150.0 0.289 0.430 0.362 0.000 0.021 0.000 3/12960 160.0 0.271 0.403 0.340 0.000 0.019 0.000 3/12960 170.0 0.256 0.379 0.320 0.000 0.018 0.000 3/12960 180.0 0.242 0.358 0.302 0.000 0.017 0.000 3/12960 190.0 0.229 0.339 0.286 0.000 0.016 0.000 3/12960 200.0 0.218 0.322 0.272 0.000 0.015 0.000 3/12960 210.0 0.208 0.307 0.259 0.000 0.015 0.000 3/12960 220.0 0.198 0.293 0.248 0.000 0.014 0.000 3/12960 230.0 0.190 0.280 0.237 0.000 0.013 0.000 3/12960 240.0 0.182 0.269 0.227 0.000 0.013 0.000 3/12960 250.0 0.175 0.258 0.218 0.000 0.012 0.000 3/12960 260.0 0.168 0.248 0.210 0.000 0.012 0.000 3/12960 270.0 0.162 0.239 0.202 0.000 0.011 0.000 3/12960 280.0 0.156 0.231 0.195 0.000 0.011 0.000 3/12960 290.0 0.151 0.223 0.189 0.000 0.011 0.000 3/12960 300.0 0.146 0.215 0.182 0.000 0.010 0.000 3/12960 310.0 0.141 0.208 0.176 0.000 0.010 0.000 3/12960 320.0 0.137 0.202 0.171 0.000 0.010 0.000 3/12960 330.0 0.133 0.196 0.166 0.000 0.009 0.000 3/12960 340.0 0.129 0.190 0.161 0.000 0.009 0.000 3/12960 350.0 0.125 0.185 0.157 0.000 0.009 0.000 3/12960 360.0 0.122 0.179 0.152 0.000 0.009 0.000 3/12960 370.0 0.119 0.175 0.148 0.000 0.008 0.000 3/12960 380.0 0.116 0.170 0.144 0.000 0.008 0.000 3/12960 390.0 0.113 0.166 0.141 0.000 0.008 0.000 3/12960 400.0 0.110 0.162 0.137 0.000 0.008 0.000 3/12960 410.0 0.107 0.158 0.134 0.000 0.008 0.000 3/12960 420.0 0.105 0.154 0.131 0.000 0.007 0.000 3/12960 430.0 0.102 0.150 0.128 0.000 0.007 0.000 3/12960 440.0 0.100 0.147 0.125 0.000 0.007 0.000 3/12960 450.0 0.098 0.144 0.122 0.000 0.007 0.000 3/12960 460.0 0.096 0.141 0.120 0.000 0.007 0.000 3/12960 470.0 0.094 0.138 0.117 0.000 0.007 0.000 3/12960 480.0 0.092 0.135 0.115 0.000 0.006 0.000 3/12960 490.0 0.090 0.132 0.112 0.000 0.006 0.000 3/12960 500.0 0.088 0.129 0.110 0.000 0.006 0.000 3/12960 510.0 0.087 0.127 0.108 0.000 0.006 0.000 3/12960 520.0 0.085 0.124 0.106 0.000 0.006 0.000 3/12960 530.0 0.083 0.122 0.104 0.000 0.006 0.000 3/12960 540.0 0.082 0.120 0.102 0.000 0.006 0.000 3/12960 550.0 0.080 0.118 0.100 0.000 0.006 0.000 3/12960 560.0 0.079 0.116 0.098 0.000 0.006 0.000 3/12960 570.0 0.078 0.114 0.097 0.000 0.005 0.000 3/12960 580.0 0.076 0.112 0.095 0.000 0.005 0.000 3/12960 590.0 0.075 0.110 0.093 0.000 0.005 0.000 3/12960 600.0 0.074 0.108 0.092 0.000 0.005 0.000 3/12960 610.0 0.072 0.106 0.090 0.000 0.005 0.000 3/12960 620.0 0.071 0.104 0.089 0.000 0.005 0.000 3/12960 630.0 0.070 0.103 0.088 0.000 0.005 0.000 3/12960 640.0 0.069 0.101 0.086 0.000 0.005 0.000 3/12960 650.0 0.068 0.100 0.085 0.000 0.005 0.000 3/12960 660.0 0.067 0.098 0.084 0.000 0.005 0.000 3/12960 670.0 0.066 0.097 0.082 0.000 0.005 0.000 3/12960 680.0 0.065 0.095 0.081 0.000 0.005 0.000 3/12960 690.0 0.064 0.094 0.080 0.000 0.004 0.000 3/12960 700.0 0.063 0.093 0.079 0.000 0.004 0.000 3/12960 710.0 0.062 0.091 0.078 0.000 0.004 0.000 3/12960 720.0 0.062 0.090 0.077 0.000 0.004 0.000 3/12960 730.0 0.061 0.089 0.076 0.000 0.004 0.000 3/12960 740.0 0.060 0.088 0.075 0.000 0.004 0.000 3/12960 750.0 0.059 0.086 0.074 0.000 0.004 0.000 3/12960 760.0 0.058 0.085 0.073 0.000 0.004 0.000 3/12960 770.0 0.058 0.084 0.072 0.000 0.004 0.000 3/12960 780.0 0.057 0.083 0.071 0.000 0.004 0.000 3/12960 790.0 0.056 0.082 0.070 0.000 0.004 0.000 3/12960 800.0 0.055 0.081 0.069 0.000 0.004 0.000 3/12960 810.0 0.055 0.080 0.068 0.000 0.004 0.000 3/12960 820.0 0.054 0.079 0.068 0.000 0.004 0.000 3/12960 830.0 0.053 0.078 0.067 0.000 0.004 0.000 3/12960 840.0 0.053 0.077 0.066 0.000 0.004 0.000 3/12960 850.0 0.052 0.076 0.065 0.000 0.004 0.000 3/12960 860.0 0.052 0.075 0.064 0.000 0.004 0.000 3/12960 870.0 0.051 0.074 0.064 0.000 0.004 0.000 3/12960 880.0 0.050 0.074 0.063 0.000 0.004 0.000 3/12960 890.0 0.050 0.073 0.062 0.000 0.003 0.000 3/12960 900.0 0.049 0.072 0.062 0.000 0.003 0.000 3/12960 910.0 0.049 0.071 0.061 0.000 0.003 0.000 3/12960 920.0 0.048 0.070 0.060 0.000 0.003 0.000 3/12960 930.0 0.048 0.070 0.060 0.000 0.003 0.000 3/12960 940.0 0.047 0.069 0.059 0.000 0.003 0.000 3/12960 950.0 0.047 0.068 0.058 0.000 0.003 0.000 3/12960 960.0 0.046 0.068 0.058 0.000 0.003 0.000 3/12960 970.0 0.046 0.067 0.057 0.000 0.003 0.000 3/12960 980.0 0.045 0.066 0.057 0.000 0.003 0.000 3/12960 990.0 0.045 0.065 0.056 0.000 0.003 0.000 3/12960 1000.0 0.044 0.065 0.055 0.000 0.003 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m865.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:03:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|