----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:31:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.759599559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.064151179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): *1 S 0.54406823909918 0.25000000000000 0.61152711740800 32.065 2 S 0.45593176090082 0.75000000000000 0.38847288259200 32.065 3 S 0.04406823909918 0.25000000000000 0.88847288259200 32.065 4 S 0.95593176090082 0.75000000000000 0.11152711740800 32.065 *5 S 0.64461006470479 0.25000000000000 0.06696316865651 32.065 6 S 0.35538993529521 0.75000000000000 0.93303683134349 32.065 7 S 0.14461006470479 0.25000000000000 0.43303683134349 32.065 *8 S 0.67783479289125 0.75000000000000 0.76680574704997 32.065 9 S 0.82216520710875 0.25000000000000 0.26680574704997 32.065 10 S 0.17783479289125 0.75000000000000 0.73319425295003 32.065 11 S 0.32216520710875 0.25000000000000 0.23319425295003 32.065 12 S 0.85538993529521 0.75000000000000 0.56696316865651 32.065 *13 Mn 0.63622250831642 0.75000000000000 0.63421773131014 54.938 14 Mn 0.13622250831642 0.75000000000000 0.86578226868986 54.938 15 Mn 0.36377749168358 0.25000000000000 0.36578226868986 54.938 16 Mn 0.86377749168358 0.25000000000000 0.13421773131014 54.938 *17 Ba 0.23181802863052 0.25000000000000 0.05035067719738 137.327 18 Ba 0.26818197136948 0.75000000000000 0.55035067719738 137.327 19 Ba 0.73181802863052 0.25000000000000 0.44964932280262 137.327 20 Ba 0.76818197136948 0.75000000000000 0.94964932280262 137.327 *21 Ba 0.91826259582027 0.25000000000000 0.70803334064204 137.327 22 Ba 0.08173740417973 0.75000000000000 0.29196665935796 137.327 23 Ba 0.41826259582027 0.25000000000000 0.79196665935796 137.327 24 Ba 0.58173740417973 0.75000000000000 0.20803334064204 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.759599559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.064151179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): *1 S 0.54406823909918 0.25000000000000 0.61152711740800 32.065 > 1 2 S 0.45593176090082 0.75000000000000 0.38847288259200 32.065 > 2 3 S 0.04406823909918 0.25000000000000 0.88847288259200 32.065 > 3 4 S 0.95593176090082 0.75000000000000 0.11152711740800 32.065 > 4 *5 S 0.64461006470479 0.25000000000000 0.06696316865651 32.065 > 5 6 S 0.35538993529521 0.75000000000000 0.93303683134349 32.065 > 6 7 S 0.14461006470479 0.25000000000000 0.43303683134349 32.065 > 7 *8 S 0.67783479289125 0.75000000000000 0.76680574704997 32.065 > 8 9 S 0.82216520710875 0.25000000000000 0.26680574704997 32.065 > 9 10 S 0.17783479289125 0.75000000000000 0.73319425295003 32.065 > 10 11 S 0.32216520710875 0.25000000000000 0.23319425295003 32.065 > 11 12 S 0.85538993529521 0.75000000000000 0.56696316865651 32.065 > 12 *13 Mn 0.63622250831642 0.75000000000000 0.63421773131014 54.938 > 13 14 Mn 0.13622250831642 0.75000000000000 0.86578226868986 54.938 > 14 15 Mn 0.36377749168358 0.25000000000000 0.36578226868986 54.938 > 15 16 Mn 0.86377749168358 0.25000000000000 0.13421773131014 54.938 > 16 *17 Ba 0.23181802863052 0.25000000000000 0.05035067719738 137.327 > 17 18 Ba 0.26818197136948 0.75000000000000 0.55035067719738 137.327 > 18 19 Ba 0.73181802863052 0.25000000000000 0.44964932280262 137.327 > 19 20 Ba 0.76818197136948 0.75000000000000 0.94964932280262 137.327 > 20 *21 Ba 0.91826259582027 0.25000000000000 0.70803334064204 137.327 > 21 22 Ba 0.08173740417973 0.75000000000000 0.29196665935796 137.327 > 22 23 Ba 0.41826259582027 0.25000000000000 0.79196665935796 137.327 > 23 24 Ba 0.58173740417973 0.75000000000000 0.20803334064204 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.519199119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.192453539999994 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): *1 S 0.27203411954959 0.08333333333333 0.61152711740800 32.065 > 1 2 S 0.77203411954959 0.08333333333333 0.61152711740800 32.065 > 1 3 S 0.27203411954959 0.41666666666667 0.61152711740800 32.065 > 1 4 S 0.77203411954959 0.41666666666667 0.61152711740800 32.065 > 1 5 S 0.27203411954959 0.75000000000000 0.61152711740800 32.065 > 1 6 S 0.77203411954959 0.75000000000000 0.61152711740800 32.065 > 1 7 S 0.22796588045041 0.25000000000000 0.38847288259200 32.065 > 2 8 S 0.72796588045041 0.25000000000000 0.38847288259200 32.065 > 2 9 S 0.22796588045041 0.58333333333333 0.38847288259200 32.065 > 2 10 S 0.72796588045041 0.58333333333333 0.38847288259200 32.065 > 2 11 S 0.22796588045041 0.91666666666667 0.38847288259200 32.065 > 2 12 S 0.72796588045041 0.91666666666667 0.38847288259200 32.065 > 2 13 S 0.02203411954959 0.08333333333333 0.88847288259200 32.065 > 3 14 S 0.52203411954959 0.08333333333333 0.88847288259200 32.065 > 3 15 S 0.02203411954959 0.41666666666667 0.88847288259200 32.065 > 3 16 S 0.52203411954959 0.41666666666667 0.88847288259200 32.065 > 3 17 S 0.02203411954959 0.75000000000000 0.88847288259200 32.065 > 3 18 S 0.52203411954959 0.75000000000000 0.88847288259200 32.065 > 3 19 S 0.47796588045041 0.25000000000000 0.11152711740800 32.065 > 4 20 S 0.97796588045041 0.25000000000000 0.11152711740800 32.065 > 4 21 S 0.47796588045041 0.58333333333333 0.11152711740800 32.065 > 4 22 S 0.97796588045041 0.58333333333333 0.11152711740800 32.065 > 4 23 S 0.47796588045041 0.91666666666667 0.11152711740800 32.065 > 4 24 S 0.97796588045041 0.91666666666667 0.11152711740800 32.065 > 4 *25 S 0.32230503235239 0.08333333333333 0.06696316865651 32.065 > 5 26 S 0.82230503235239 0.08333333333333 0.06696316865651 32.065 > 5 27 S 0.32230503235239 0.41666666666667 0.06696316865651 32.065 > 5 28 S 0.82230503235239 0.41666666666667 0.06696316865651 32.065 > 5 29 S 0.32230503235239 0.75000000000000 0.06696316865651 32.065 > 5 30 S 0.82230503235239 0.75000000000000 0.06696316865651 32.065 > 5 31 S 0.17769496764761 0.25000000000000 0.93303683134349 32.065 > 6 32 S 0.67769496764761 0.25000000000000 0.93303683134349 32.065 > 6 33 S 0.17769496764761 0.58333333333333 0.93303683134349 32.065 > 6 34 S 0.67769496764761 0.58333333333333 0.93303683134349 32.065 > 6 35 S 0.17769496764761 0.91666666666667 0.93303683134349 32.065 > 6 36 S 0.67769496764761 0.91666666666667 0.93303683134349 32.065 > 6 37 S 0.07230503235239 0.08333333333333 0.43303683134349 32.065 > 7 38 S 0.57230503235239 0.08333333333333 0.43303683134349 32.065 > 7 39 S 0.07230503235239 0.41666666666667 0.43303683134349 32.065 > 7 40 S 0.57230503235239 0.41666666666667 0.43303683134349 32.065 > 7 41 S 0.07230503235239 0.75000000000000 0.43303683134349 32.065 > 7 42 S 0.57230503235239 0.75000000000000 0.43303683134349 32.065 > 7 *43 S 0.33891739644563 0.25000000000000 0.76680574704997 32.065 > 8 44 S 0.83891739644563 0.25000000000000 0.76680574704997 32.065 > 8 45 S 0.33891739644563 0.58333333333333 0.76680574704997 32.065 > 8 46 S 0.83891739644563 0.58333333333333 0.76680574704997 32.065 > 8 47 S 0.33891739644563 0.91666666666667 0.76680574704997 32.065 > 8 48 S 0.83891739644563 0.91666666666667 0.76680574704997 32.065 > 8 49 S 0.41108260355437 0.08333333333333 0.26680574704997 32.065 > 9 50 S 0.91108260355437 0.08333333333333 0.26680574704997 32.065 > 9 51 S 0.41108260355437 0.41666666666667 0.26680574704997 32.065 > 9 52 S 0.91108260355437 0.41666666666667 0.26680574704997 32.065 > 9 53 S 0.41108260355437 0.75000000000000 0.26680574704997 32.065 > 9 54 S 0.91108260355437 0.75000000000000 0.26680574704997 32.065 > 9 55 S 0.08891739644563 0.25000000000000 0.73319425295003 32.065 > 10 56 S 0.58891739644563 0.25000000000000 0.73319425295003 32.065 > 10 57 S 0.08891739644563 0.58333333333333 0.73319425295003 32.065 > 10 58 S 0.58891739644563 0.58333333333333 0.73319425295003 32.065 > 10 59 S 0.08891739644563 0.91666666666667 0.73319425295003 32.065 > 10 60 S 0.58891739644563 0.91666666666667 0.73319425295003 32.065 > 10 61 S 0.16108260355437 0.08333333333333 0.23319425295003 32.065 > 11 62 S 0.66108260355437 0.08333333333333 0.23319425295003 32.065 > 11 63 S 0.16108260355437 0.41666666666667 0.23319425295003 32.065 > 11 64 S 0.66108260355437 0.41666666666667 0.23319425295003 32.065 > 11 65 S 0.16108260355437 0.75000000000000 0.23319425295003 32.065 > 11 66 S 0.66108260355437 0.75000000000000 0.23319425295003 32.065 > 11 67 S 0.42769496764761 0.25000000000000 0.56696316865651 32.065 > 12 68 S 0.92769496764761 0.25000000000000 0.56696316865651 32.065 > 12 69 S 0.42769496764761 0.58333333333333 0.56696316865651 32.065 > 12 70 S 0.92769496764761 0.58333333333333 0.56696316865651 32.065 > 12 71 S 0.42769496764761 0.91666666666667 0.56696316865651 32.065 > 12 72 S 0.92769496764761 0.91666666666667 0.56696316865651 32.065 > 12 *73 Mn 0.31811125415821 0.25000000000000 0.63421773131014 54.938 > 13 74 Mn 0.81811125415821 0.25000000000000 0.63421773131014 54.938 > 13 75 Mn 0.31811125415821 0.58333333333333 0.63421773131014 54.938 > 13 76 Mn 0.81811125415821 0.58333333333333 0.63421773131014 54.938 > 13 77 Mn 0.31811125415821 0.91666666666667 0.63421773131014 54.938 > 13 78 Mn 0.81811125415821 0.91666666666667 0.63421773131014 54.938 > 13 79 Mn 0.06811125415821 0.25000000000000 0.86578226868986 54.938 > 14 80 Mn 0.56811125415821 0.25000000000000 0.86578226868986 54.938 > 14 81 Mn 0.06811125415821 0.58333333333333 0.86578226868986 54.938 > 14 82 Mn 0.56811125415821 0.58333333333333 0.86578226868986 54.938 > 14 83 Mn 0.06811125415821 0.91666666666667 0.86578226868986 54.938 > 14 84 Mn 0.56811125415821 0.91666666666667 0.86578226868986 54.938 > 14 85 Mn 0.18188874584179 0.08333333333333 0.36578226868986 54.938 > 15 86 Mn 0.68188874584179 0.08333333333333 0.36578226868986 54.938 > 15 87 Mn 0.18188874584179 0.41666666666667 0.36578226868986 54.938 > 15 88 Mn 0.68188874584179 0.41666666666667 0.36578226868986 54.938 > 15 89 Mn 0.18188874584179 0.75000000000000 0.36578226868986 54.938 > 15 90 Mn 0.68188874584179 0.75000000000000 0.36578226868986 54.938 > 15 91 Mn 0.43188874584179 0.08333333333333 0.13421773131014 54.938 > 16 92 Mn 0.93188874584179 0.08333333333333 0.13421773131014 54.938 > 16 93 Mn 0.43188874584179 0.41666666666667 0.13421773131014 54.938 > 16 94 Mn 0.93188874584179 0.41666666666667 0.13421773131014 54.938 > 16 95 Mn 0.43188874584179 0.75000000000000 0.13421773131014 54.938 > 16 96 Mn 0.93188874584179 0.75000000000000 0.13421773131014 54.938 > 16 *97 Ba 0.11590901431526 0.08333333333333 0.05035067719738 137.327 > 17 98 Ba 0.61590901431526 0.08333333333333 0.05035067719738 137.327 > 17 99 Ba 0.11590901431526 0.41666666666667 0.05035067719738 137.327 > 17 100 Ba 0.61590901431526 0.41666666666667 0.05035067719738 137.327 > 17 101 Ba 0.11590901431526 0.75000000000000 0.05035067719738 137.327 > 17 102 Ba 0.61590901431526 0.75000000000000 0.05035067719738 137.327 > 17 103 Ba 0.13409098568474 0.25000000000000 0.55035067719738 137.327 > 18 104 Ba 0.63409098568474 0.25000000000000 0.55035067719738 137.327 > 18 105 Ba 0.13409098568474 0.58333333333333 0.55035067719738 137.327 > 18 106 Ba 0.63409098568474 0.58333333333333 0.55035067719738 137.327 > 18 107 Ba 0.13409098568474 0.91666666666667 0.55035067719738 137.327 > 18 108 Ba 0.63409098568474 0.91666666666667 0.55035067719738 137.327 > 18 109 Ba 0.36590901431526 0.08333333333333 0.44964932280262 137.327 > 19 110 Ba 0.86590901431526 0.08333333333333 0.44964932280262 137.327 > 19 111 Ba 0.36590901431526 0.41666666666667 0.44964932280262 137.327 > 19 112 Ba 0.86590901431526 0.41666666666667 0.44964932280262 137.327 > 19 113 Ba 0.36590901431526 0.75000000000000 0.44964932280262 137.327 > 19 114 Ba 0.86590901431526 0.75000000000000 0.44964932280262 137.327 > 19 115 Ba 0.38409098568474 0.25000000000000 0.94964932280262 137.327 > 20 116 Ba 0.88409098568474 0.25000000000000 0.94964932280262 137.327 > 20 117 Ba 0.38409098568474 0.58333333333333 0.94964932280262 137.327 > 20 118 Ba 0.88409098568474 0.58333333333333 0.94964932280262 137.327 > 20 119 Ba 0.38409098568474 0.91666666666667 0.94964932280262 137.327 > 20 120 Ba 0.88409098568474 0.91666666666667 0.94964932280262 137.327 > 20 *121 Ba 0.45913129791013 0.08333333333333 0.70803334064204 137.327 > 21 122 Ba 0.95913129791013 0.08333333333333 0.70803334064204 137.327 > 21 123 Ba 0.45913129791013 0.41666666666667 0.70803334064204 137.327 > 21 124 Ba 0.95913129791013 0.41666666666667 0.70803334064204 137.327 > 21 125 Ba 0.45913129791013 0.75000000000000 0.70803334064204 137.327 > 21 126 Ba 0.95913129791013 0.75000000000000 0.70803334064204 137.327 > 21 127 Ba 0.04086870208987 0.25000000000000 0.29196665935796 137.327 > 22 128 Ba 0.54086870208987 0.25000000000000 0.29196665935796 137.327 > 22 129 Ba 0.04086870208987 0.58333333333333 0.29196665935796 137.327 > 22 130 Ba 0.54086870208987 0.58333333333333 0.29196665935796 137.327 > 22 131 Ba 0.04086870208987 0.91666666666667 0.29196665935796 137.327 > 22 132 Ba 0.54086870208987 0.91666666666667 0.29196665935796 137.327 > 22 133 Ba 0.20913129791013 0.08333333333333 0.79196665935796 137.327 > 23 134 Ba 0.70913129791013 0.08333333333333 0.79196665935796 137.327 > 23 135 Ba 0.20913129791013 0.41666666666667 0.79196665935796 137.327 > 23 136 Ba 0.70913129791013 0.41666666666667 0.79196665935796 137.327 > 23 137 Ba 0.20913129791013 0.75000000000000 0.79196665935796 137.327 > 23 138 Ba 0.70913129791013 0.75000000000000 0.79196665935796 137.327 > 23 139 Ba 0.29086870208987 0.25000000000000 0.20803334064204 137.327 > 24 140 Ba 0.79086870208987 0.25000000000000 0.20803334064204 137.327 > 24 141 Ba 0.29086870208987 0.58333333333333 0.20803334064204 137.327 > 24 142 Ba 0.79086870208987 0.58333333333333 0.20803334064204 137.327 > 24 143 Ba 0.29086870208987 0.91666666666667 0.20803334064204 137.327 > 24 144 Ba 0.79086870208987 0.91666666666667 0.20803334064204 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 35.8131126 0.0000000 0.0000000 0.0000000 64.7274671 0.0000000 0.0000000 0.0000000 25.5762171 -------------------------- Born effective charges -------------------------- 1 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 2 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 3 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 4 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 5 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 6 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 7 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 8 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 9 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 10 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 11 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 12 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 13 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 14 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 15 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 16 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 17 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 18 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 19 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 20 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 21 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 22 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 23 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 24 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 100 / 400 - Time: 2.056 Solver_block: 200 / 400 - Time: 1.646 Solver_block: 300 / 400 - Time: 1.289 Solver_block: 400 / 400 - Time: 0.726 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.941 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:32:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:32:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.759599559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.064151179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): 1 S 0.54406823909918 0.25000000000000 0.61152711740800 32.065 2 S 0.45593176090082 0.75000000000000 0.38847288259200 32.065 3 S 0.04406823909918 0.25000000000000 0.88847288259200 32.065 4 S 0.95593176090082 0.75000000000000 0.11152711740800 32.065 5 S 0.64461006470479 0.25000000000000 0.06696316865651 32.065 6 S 0.35538993529521 0.75000000000000 0.93303683134349 32.065 7 S 0.14461006470479 0.25000000000000 0.43303683134349 32.065 8 S 0.67783479289125 0.75000000000000 0.76680574704997 32.065 9 S 0.82216520710875 0.25000000000000 0.26680574704997 32.065 10 S 0.17783479289125 0.75000000000000 0.73319425295003 32.065 11 S 0.32216520710875 0.25000000000000 0.23319425295003 32.065 12 S 0.85538993529521 0.75000000000000 0.56696316865651 32.065 13 Mn 0.63622250831642 0.75000000000000 0.63421773131014 54.938 14 Mn 0.13622250831642 0.75000000000000 0.86578226868986 54.938 15 Mn 0.36377749168358 0.25000000000000 0.36578226868986 54.938 16 Mn 0.86377749168358 0.25000000000000 0.13421773131014 54.938 17 Ba 0.23181802863052 0.25000000000000 0.05035067719738 137.327 18 Ba 0.26818197136948 0.75000000000000 0.55035067719738 137.327 19 Ba 0.73181802863052 0.25000000000000 0.44964932280262 137.327 20 Ba 0.76818197136948 0.75000000000000 0.94964932280262 137.327 21 Ba 0.91826259582027 0.25000000000000 0.70803334064204 137.327 22 Ba 0.08173740417973 0.75000000000000 0.29196665935796 137.327 23 Ba 0.41826259582027 0.25000000000000 0.79196665935796 137.327 24 Ba 0.58173740417973 0.75000000000000 0.20803334064204 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.519199119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.192453539999994 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): 1 S 0.27203411954959 0.08333333333333 0.61152711740800 32.065 > 1 2 S 0.77203411954959 0.08333333333333 0.61152711740800 32.065 > 1 3 S 0.27203411954959 0.41666666666667 0.61152711740800 32.065 > 1 4 S 0.77203411954959 0.41666666666667 0.61152711740800 32.065 > 1 5 S 0.27203411954959 0.75000000000000 0.61152711740800 32.065 > 1 6 S 0.77203411954959 0.75000000000000 0.61152711740800 32.065 > 1 7 S 0.22796588045041 0.25000000000000 0.38847288259200 32.065 > 7 8 S 0.72796588045041 0.25000000000000 0.38847288259200 32.065 > 7 9 S 0.22796588045041 0.58333333333333 0.38847288259200 32.065 > 7 10 S 0.72796588045041 0.58333333333333 0.38847288259200 32.065 > 7 11 S 0.22796588045041 0.91666666666667 0.38847288259200 32.065 > 7 12 S 0.72796588045041 0.91666666666667 0.38847288259200 32.065 > 7 13 S 0.02203411954959 0.08333333333333 0.88847288259200 32.065 > 13 14 S 0.52203411954959 0.08333333333333 0.88847288259200 32.065 > 13 15 S 0.02203411954959 0.41666666666667 0.88847288259200 32.065 > 13 16 S 0.52203411954959 0.41666666666667 0.88847288259200 32.065 > 13 17 S 0.02203411954959 0.75000000000000 0.88847288259200 32.065 > 13 18 S 0.52203411954959 0.75000000000000 0.88847288259200 32.065 > 13 19 S 0.47796588045041 0.25000000000000 0.11152711740800 32.065 > 19 20 S 0.97796588045041 0.25000000000000 0.11152711740800 32.065 > 19 21 S 0.47796588045041 0.58333333333333 0.11152711740800 32.065 > 19 22 S 0.97796588045041 0.58333333333333 0.11152711740800 32.065 > 19 23 S 0.47796588045041 0.91666666666667 0.11152711740800 32.065 > 19 24 S 0.97796588045041 0.91666666666667 0.11152711740800 32.065 > 19 25 S 0.32230503235239 0.08333333333333 0.06696316865651 32.065 > 25 26 S 0.82230503235239 0.08333333333333 0.06696316865651 32.065 > 25 27 S 0.32230503235239 0.41666666666667 0.06696316865651 32.065 > 25 28 S 0.82230503235239 0.41666666666667 0.06696316865651 32.065 > 25 29 S 0.32230503235239 0.75000000000000 0.06696316865651 32.065 > 25 30 S 0.82230503235239 0.75000000000000 0.06696316865651 32.065 > 25 31 S 0.17769496764761 0.25000000000000 0.93303683134349 32.065 > 31 32 S 0.67769496764761 0.25000000000000 0.93303683134349 32.065 > 31 33 S 0.17769496764761 0.58333333333333 0.93303683134349 32.065 > 31 34 S 0.67769496764761 0.58333333333333 0.93303683134349 32.065 > 31 35 S 0.17769496764761 0.91666666666667 0.93303683134349 32.065 > 31 36 S 0.67769496764761 0.91666666666667 0.93303683134349 32.065 > 31 37 S 0.07230503235239 0.08333333333333 0.43303683134349 32.065 > 37 38 S 0.57230503235239 0.08333333333333 0.43303683134349 32.065 > 37 39 S 0.07230503235239 0.41666666666667 0.43303683134349 32.065 > 37 40 S 0.57230503235239 0.41666666666667 0.43303683134349 32.065 > 37 41 S 0.07230503235239 0.75000000000000 0.43303683134349 32.065 > 37 42 S 0.57230503235239 0.75000000000000 0.43303683134349 32.065 > 37 43 S 0.33891739644563 0.25000000000000 0.76680574704997 32.065 > 43 44 S 0.83891739644563 0.25000000000000 0.76680574704997 32.065 > 43 45 S 0.33891739644563 0.58333333333333 0.76680574704997 32.065 > 43 46 S 0.83891739644563 0.58333333333333 0.76680574704997 32.065 > 43 47 S 0.33891739644563 0.91666666666667 0.76680574704997 32.065 > 43 48 S 0.83891739644563 0.91666666666667 0.76680574704997 32.065 > 43 49 S 0.41108260355437 0.08333333333333 0.26680574704997 32.065 > 49 50 S 0.91108260355437 0.08333333333333 0.26680574704997 32.065 > 49 51 S 0.41108260355437 0.41666666666667 0.26680574704997 32.065 > 49 52 S 0.91108260355437 0.41666666666667 0.26680574704997 32.065 > 49 53 S 0.41108260355437 0.75000000000000 0.26680574704997 32.065 > 49 54 S 0.91108260355437 0.75000000000000 0.26680574704997 32.065 > 49 55 S 0.08891739644563 0.25000000000000 0.73319425295003 32.065 > 55 56 S 0.58891739644563 0.25000000000000 0.73319425295003 32.065 > 55 57 S 0.08891739644563 0.58333333333333 0.73319425295003 32.065 > 55 58 S 0.58891739644563 0.58333333333333 0.73319425295003 32.065 > 55 59 S 0.08891739644563 0.91666666666667 0.73319425295003 32.065 > 55 60 S 0.58891739644563 0.91666666666667 0.73319425295003 32.065 > 55 61 S 0.16108260355437 0.08333333333333 0.23319425295003 32.065 > 61 62 S 0.66108260355437 0.08333333333333 0.23319425295003 32.065 > 61 63 S 0.16108260355437 0.41666666666667 0.23319425295003 32.065 > 61 64 S 0.66108260355437 0.41666666666667 0.23319425295003 32.065 > 61 65 S 0.16108260355437 0.75000000000000 0.23319425295003 32.065 > 61 66 S 0.66108260355437 0.75000000000000 0.23319425295003 32.065 > 61 67 S 0.42769496764761 0.25000000000000 0.56696316865651 32.065 > 67 68 S 0.92769496764761 0.25000000000000 0.56696316865651 32.065 > 67 69 S 0.42769496764761 0.58333333333333 0.56696316865651 32.065 > 67 70 S 0.92769496764761 0.58333333333333 0.56696316865651 32.065 > 67 71 S 0.42769496764761 0.91666666666667 0.56696316865651 32.065 > 67 72 S 0.92769496764761 0.91666666666667 0.56696316865651 32.065 > 67 73 Mn 0.31811125415821 0.25000000000000 0.63421773131014 54.938 > 73 74 Mn 0.81811125415821 0.25000000000000 0.63421773131014 54.938 > 73 75 Mn 0.31811125415821 0.58333333333333 0.63421773131014 54.938 > 73 76 Mn 0.81811125415821 0.58333333333333 0.63421773131014 54.938 > 73 77 Mn 0.31811125415821 0.91666666666667 0.63421773131014 54.938 > 73 78 Mn 0.81811125415821 0.91666666666667 0.63421773131014 54.938 > 73 79 Mn 0.06811125415821 0.25000000000000 0.86578226868986 54.938 > 79 80 Mn 0.56811125415821 0.25000000000000 0.86578226868986 54.938 > 79 81 Mn 0.06811125415821 0.58333333333333 0.86578226868986 54.938 > 79 82 Mn 0.56811125415821 0.58333333333333 0.86578226868986 54.938 > 79 83 Mn 0.06811125415821 0.91666666666667 0.86578226868986 54.938 > 79 84 Mn 0.56811125415821 0.91666666666667 0.86578226868986 54.938 > 79 85 Mn 0.18188874584179 0.08333333333333 0.36578226868986 54.938 > 85 86 Mn 0.68188874584179 0.08333333333333 0.36578226868986 54.938 > 85 87 Mn 0.18188874584179 0.41666666666667 0.36578226868986 54.938 > 85 88 Mn 0.68188874584179 0.41666666666667 0.36578226868986 54.938 > 85 89 Mn 0.18188874584179 0.75000000000000 0.36578226868986 54.938 > 85 90 Mn 0.68188874584179 0.75000000000000 0.36578226868986 54.938 > 85 91 Mn 0.43188874584179 0.08333333333333 0.13421773131014 54.938 > 91 92 Mn 0.93188874584179 0.08333333333333 0.13421773131014 54.938 > 91 93 Mn 0.43188874584179 0.41666666666667 0.13421773131014 54.938 > 91 94 Mn 0.93188874584179 0.41666666666667 0.13421773131014 54.938 > 91 95 Mn 0.43188874584179 0.75000000000000 0.13421773131014 54.938 > 91 96 Mn 0.93188874584179 0.75000000000000 0.13421773131014 54.938 > 91 97 Ba 0.11590901431526 0.08333333333333 0.05035067719738 137.327 > 97 98 Ba 0.61590901431526 0.08333333333333 0.05035067719738 137.327 > 97 99 Ba 0.11590901431526 0.41666666666667 0.05035067719738 137.327 > 97 100 Ba 0.61590901431526 0.41666666666667 0.05035067719738 137.327 > 97 101 Ba 0.11590901431526 0.75000000000000 0.05035067719738 137.327 > 97 102 Ba 0.61590901431526 0.75000000000000 0.05035067719738 137.327 > 97 103 Ba 0.13409098568474 0.25000000000000 0.55035067719738 137.327 > 103 104 Ba 0.63409098568474 0.25000000000000 0.55035067719738 137.327 > 103 105 Ba 0.13409098568474 0.58333333333333 0.55035067719738 137.327 > 103 106 Ba 0.63409098568474 0.58333333333333 0.55035067719738 137.327 > 103 107 Ba 0.13409098568474 0.91666666666667 0.55035067719738 137.327 > 103 108 Ba 0.63409098568474 0.91666666666667 0.55035067719738 137.327 > 103 109 Ba 0.36590901431526 0.08333333333333 0.44964932280262 137.327 > 109 110 Ba 0.86590901431526 0.08333333333333 0.44964932280262 137.327 > 109 111 Ba 0.36590901431526 0.41666666666667 0.44964932280262 137.327 > 109 112 Ba 0.86590901431526 0.41666666666667 0.44964932280262 137.327 > 109 113 Ba 0.36590901431526 0.75000000000000 0.44964932280262 137.327 > 109 114 Ba 0.86590901431526 0.75000000000000 0.44964932280262 137.327 > 109 115 Ba 0.38409098568474 0.25000000000000 0.94964932280262 137.327 > 115 116 Ba 0.88409098568474 0.25000000000000 0.94964932280262 137.327 > 115 117 Ba 0.38409098568474 0.58333333333333 0.94964932280262 137.327 > 115 118 Ba 0.88409098568474 0.58333333333333 0.94964932280262 137.327 > 115 119 Ba 0.38409098568474 0.91666666666667 0.94964932280262 137.327 > 115 120 Ba 0.88409098568474 0.91666666666667 0.94964932280262 137.327 > 115 121 Ba 0.45913129791013 0.08333333333333 0.70803334064204 137.327 > 121 122 Ba 0.95913129791013 0.08333333333333 0.70803334064204 137.327 > 121 123 Ba 0.45913129791013 0.41666666666667 0.70803334064204 137.327 > 121 124 Ba 0.95913129791013 0.41666666666667 0.70803334064204 137.327 > 121 125 Ba 0.45913129791013 0.75000000000000 0.70803334064204 137.327 > 121 126 Ba 0.95913129791013 0.75000000000000 0.70803334064204 137.327 > 121 127 Ba 0.04086870208987 0.25000000000000 0.29196665935796 137.327 > 127 128 Ba 0.54086870208987 0.25000000000000 0.29196665935796 137.327 > 127 129 Ba 0.04086870208987 0.58333333333333 0.29196665935796 137.327 > 127 130 Ba 0.54086870208987 0.58333333333333 0.29196665935796 137.327 > 127 131 Ba 0.04086870208987 0.91666666666667 0.29196665935796 137.327 > 127 132 Ba 0.54086870208987 0.91666666666667 0.29196665935796 137.327 > 127 133 Ba 0.20913129791013 0.08333333333333 0.79196665935796 137.327 > 133 134 Ba 0.70913129791013 0.08333333333333 0.79196665935796 137.327 > 133 135 Ba 0.20913129791013 0.41666666666667 0.79196665935796 137.327 > 133 136 Ba 0.70913129791013 0.41666666666667 0.79196665935796 137.327 > 133 137 Ba 0.20913129791013 0.75000000000000 0.79196665935796 137.327 > 133 138 Ba 0.70913129791013 0.75000000000000 0.79196665935796 137.327 > 133 139 Ba 0.29086870208987 0.25000000000000 0.20803334064204 137.327 > 139 140 Ba 0.79086870208987 0.25000000000000 0.20803334064204 137.327 > 139 141 Ba 0.29086870208987 0.58333333333333 0.20803334064204 137.327 > 139 142 Ba 0.79086870208987 0.58333333333333 0.20803334064204 137.327 > 139 143 Ba 0.29086870208987 0.91666666666667 0.20803334064204 137.327 > 139 144 Ba 0.79086870208987 0.91666666666667 0.20803334064204 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 35.8131126 0.0000000 0.0000000 0.0000000 64.7274671 0.0000000 0.0000000 0.0000000 25.5762171 -------------------------- Born effective charges -------------------------- 1 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 2 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 3 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 4 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 5 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 6 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 7 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 8 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 9 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 10 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 11 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 12 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 13 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 14 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 15 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 16 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 17 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 18 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 19 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 20 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 21 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 22 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 23 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 24 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (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 2026-01-08 04:32:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:32:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.759599559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.064151179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): 1 S 0.54406823909918 0.25000000000000 0.61152711740800 32.065 2 S 0.45593176090082 0.75000000000000 0.38847288259200 32.065 3 S 0.04406823909918 0.25000000000000 0.88847288259200 32.065 4 S 0.95593176090082 0.75000000000000 0.11152711740800 32.065 5 S 0.64461006470479 0.25000000000000 0.06696316865651 32.065 6 S 0.35538993529521 0.75000000000000 0.93303683134349 32.065 7 S 0.14461006470479 0.25000000000000 0.43303683134349 32.065 8 S 0.67783479289125 0.75000000000000 0.76680574704997 32.065 9 S 0.82216520710875 0.25000000000000 0.26680574704997 32.065 10 S 0.17783479289125 0.75000000000000 0.73319425295003 32.065 11 S 0.32216520710875 0.25000000000000 0.23319425295003 32.065 12 S 0.85538993529521 0.75000000000000 0.56696316865651 32.065 13 Mn 0.63622250831642 0.75000000000000 0.63421773131014 54.938 14 Mn 0.13622250831642 0.75000000000000 0.86578226868986 54.938 15 Mn 0.36377749168358 0.25000000000000 0.36578226868986 54.938 16 Mn 0.86377749168358 0.25000000000000 0.13421773131014 54.938 17 Ba 0.23181802863052 0.25000000000000 0.05035067719738 137.327 18 Ba 0.26818197136948 0.75000000000000 0.55035067719738 137.327 19 Ba 0.73181802863052 0.25000000000000 0.44964932280262 137.327 20 Ba 0.76818197136948 0.75000000000000 0.94964932280262 137.327 21 Ba 0.91826259582027 0.25000000000000 0.70803334064204 137.327 22 Ba 0.08173740417973 0.75000000000000 0.29196665935796 137.327 23 Ba 0.41826259582027 0.25000000000000 0.79196665935796 137.327 24 Ba 0.58173740417973 0.75000000000000 0.20803334064204 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.519199119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.192453539999994 0.000000000000000 c 0.000000000000000 0.000000000000000 16.608467809999997 Atomic positions (fractional): 1 S 0.27203411954959 0.08333333333333 0.61152711740800 32.065 > 1 2 S 0.77203411954959 0.08333333333333 0.61152711740800 32.065 > 1 3 S 0.27203411954959 0.41666666666667 0.61152711740800 32.065 > 1 4 S 0.77203411954959 0.41666666666667 0.61152711740800 32.065 > 1 5 S 0.27203411954959 0.75000000000000 0.61152711740800 32.065 > 1 6 S 0.77203411954959 0.75000000000000 0.61152711740800 32.065 > 1 7 S 0.22796588045041 0.25000000000000 0.38847288259200 32.065 > 7 8 S 0.72796588045041 0.25000000000000 0.38847288259200 32.065 > 7 9 S 0.22796588045041 0.58333333333333 0.38847288259200 32.065 > 7 10 S 0.72796588045041 0.58333333333333 0.38847288259200 32.065 > 7 11 S 0.22796588045041 0.91666666666667 0.38847288259200 32.065 > 7 12 S 0.72796588045041 0.91666666666667 0.38847288259200 32.065 > 7 13 S 0.02203411954959 0.08333333333333 0.88847288259200 32.065 > 13 14 S 0.52203411954959 0.08333333333333 0.88847288259200 32.065 > 13 15 S 0.02203411954959 0.41666666666667 0.88847288259200 32.065 > 13 16 S 0.52203411954959 0.41666666666667 0.88847288259200 32.065 > 13 17 S 0.02203411954959 0.75000000000000 0.88847288259200 32.065 > 13 18 S 0.52203411954959 0.75000000000000 0.88847288259200 32.065 > 13 19 S 0.47796588045041 0.25000000000000 0.11152711740800 32.065 > 19 20 S 0.97796588045041 0.25000000000000 0.11152711740800 32.065 > 19 21 S 0.47796588045041 0.58333333333333 0.11152711740800 32.065 > 19 22 S 0.97796588045041 0.58333333333333 0.11152711740800 32.065 > 19 23 S 0.47796588045041 0.91666666666667 0.11152711740800 32.065 > 19 24 S 0.97796588045041 0.91666666666667 0.11152711740800 32.065 > 19 25 S 0.32230503235239 0.08333333333333 0.06696316865651 32.065 > 25 26 S 0.82230503235239 0.08333333333333 0.06696316865651 32.065 > 25 27 S 0.32230503235239 0.41666666666667 0.06696316865651 32.065 > 25 28 S 0.82230503235239 0.41666666666667 0.06696316865651 32.065 > 25 29 S 0.32230503235239 0.75000000000000 0.06696316865651 32.065 > 25 30 S 0.82230503235239 0.75000000000000 0.06696316865651 32.065 > 25 31 S 0.17769496764761 0.25000000000000 0.93303683134349 32.065 > 31 32 S 0.67769496764761 0.25000000000000 0.93303683134349 32.065 > 31 33 S 0.17769496764761 0.58333333333333 0.93303683134349 32.065 > 31 34 S 0.67769496764761 0.58333333333333 0.93303683134349 32.065 > 31 35 S 0.17769496764761 0.91666666666667 0.93303683134349 32.065 > 31 36 S 0.67769496764761 0.91666666666667 0.93303683134349 32.065 > 31 37 S 0.07230503235239 0.08333333333333 0.43303683134349 32.065 > 37 38 S 0.57230503235239 0.08333333333333 0.43303683134349 32.065 > 37 39 S 0.07230503235239 0.41666666666667 0.43303683134349 32.065 > 37 40 S 0.57230503235239 0.41666666666667 0.43303683134349 32.065 > 37 41 S 0.07230503235239 0.75000000000000 0.43303683134349 32.065 > 37 42 S 0.57230503235239 0.75000000000000 0.43303683134349 32.065 > 37 43 S 0.33891739644563 0.25000000000000 0.76680574704997 32.065 > 43 44 S 0.83891739644563 0.25000000000000 0.76680574704997 32.065 > 43 45 S 0.33891739644563 0.58333333333333 0.76680574704997 32.065 > 43 46 S 0.83891739644563 0.58333333333333 0.76680574704997 32.065 > 43 47 S 0.33891739644563 0.91666666666667 0.76680574704997 32.065 > 43 48 S 0.83891739644563 0.91666666666667 0.76680574704997 32.065 > 43 49 S 0.41108260355437 0.08333333333333 0.26680574704997 32.065 > 49 50 S 0.91108260355437 0.08333333333333 0.26680574704997 32.065 > 49 51 S 0.41108260355437 0.41666666666667 0.26680574704997 32.065 > 49 52 S 0.91108260355437 0.41666666666667 0.26680574704997 32.065 > 49 53 S 0.41108260355437 0.75000000000000 0.26680574704997 32.065 > 49 54 S 0.91108260355437 0.75000000000000 0.26680574704997 32.065 > 49 55 S 0.08891739644563 0.25000000000000 0.73319425295003 32.065 > 55 56 S 0.58891739644563 0.25000000000000 0.73319425295003 32.065 > 55 57 S 0.08891739644563 0.58333333333333 0.73319425295003 32.065 > 55 58 S 0.58891739644563 0.58333333333333 0.73319425295003 32.065 > 55 59 S 0.08891739644563 0.91666666666667 0.73319425295003 32.065 > 55 60 S 0.58891739644563 0.91666666666667 0.73319425295003 32.065 > 55 61 S 0.16108260355437 0.08333333333333 0.23319425295003 32.065 > 61 62 S 0.66108260355437 0.08333333333333 0.23319425295003 32.065 > 61 63 S 0.16108260355437 0.41666666666667 0.23319425295003 32.065 > 61 64 S 0.66108260355437 0.41666666666667 0.23319425295003 32.065 > 61 65 S 0.16108260355437 0.75000000000000 0.23319425295003 32.065 > 61 66 S 0.66108260355437 0.75000000000000 0.23319425295003 32.065 > 61 67 S 0.42769496764761 0.25000000000000 0.56696316865651 32.065 > 67 68 S 0.92769496764761 0.25000000000000 0.56696316865651 32.065 > 67 69 S 0.42769496764761 0.58333333333333 0.56696316865651 32.065 > 67 70 S 0.92769496764761 0.58333333333333 0.56696316865651 32.065 > 67 71 S 0.42769496764761 0.91666666666667 0.56696316865651 32.065 > 67 72 S 0.92769496764761 0.91666666666667 0.56696316865651 32.065 > 67 73 Mn 0.31811125415821 0.25000000000000 0.63421773131014 54.938 > 73 74 Mn 0.81811125415821 0.25000000000000 0.63421773131014 54.938 > 73 75 Mn 0.31811125415821 0.58333333333333 0.63421773131014 54.938 > 73 76 Mn 0.81811125415821 0.58333333333333 0.63421773131014 54.938 > 73 77 Mn 0.31811125415821 0.91666666666667 0.63421773131014 54.938 > 73 78 Mn 0.81811125415821 0.91666666666667 0.63421773131014 54.938 > 73 79 Mn 0.06811125415821 0.25000000000000 0.86578226868986 54.938 > 79 80 Mn 0.56811125415821 0.25000000000000 0.86578226868986 54.938 > 79 81 Mn 0.06811125415821 0.58333333333333 0.86578226868986 54.938 > 79 82 Mn 0.56811125415821 0.58333333333333 0.86578226868986 54.938 > 79 83 Mn 0.06811125415821 0.91666666666667 0.86578226868986 54.938 > 79 84 Mn 0.56811125415821 0.91666666666667 0.86578226868986 54.938 > 79 85 Mn 0.18188874584179 0.08333333333333 0.36578226868986 54.938 > 85 86 Mn 0.68188874584179 0.08333333333333 0.36578226868986 54.938 > 85 87 Mn 0.18188874584179 0.41666666666667 0.36578226868986 54.938 > 85 88 Mn 0.68188874584179 0.41666666666667 0.36578226868986 54.938 > 85 89 Mn 0.18188874584179 0.75000000000000 0.36578226868986 54.938 > 85 90 Mn 0.68188874584179 0.75000000000000 0.36578226868986 54.938 > 85 91 Mn 0.43188874584179 0.08333333333333 0.13421773131014 54.938 > 91 92 Mn 0.93188874584179 0.08333333333333 0.13421773131014 54.938 > 91 93 Mn 0.43188874584179 0.41666666666667 0.13421773131014 54.938 > 91 94 Mn 0.93188874584179 0.41666666666667 0.13421773131014 54.938 > 91 95 Mn 0.43188874584179 0.75000000000000 0.13421773131014 54.938 > 91 96 Mn 0.93188874584179 0.75000000000000 0.13421773131014 54.938 > 91 97 Ba 0.11590901431526 0.08333333333333 0.05035067719738 137.327 > 97 98 Ba 0.61590901431526 0.08333333333333 0.05035067719738 137.327 > 97 99 Ba 0.11590901431526 0.41666666666667 0.05035067719738 137.327 > 97 100 Ba 0.61590901431526 0.41666666666667 0.05035067719738 137.327 > 97 101 Ba 0.11590901431526 0.75000000000000 0.05035067719738 137.327 > 97 102 Ba 0.61590901431526 0.75000000000000 0.05035067719738 137.327 > 97 103 Ba 0.13409098568474 0.25000000000000 0.55035067719738 137.327 > 103 104 Ba 0.63409098568474 0.25000000000000 0.55035067719738 137.327 > 103 105 Ba 0.13409098568474 0.58333333333333 0.55035067719738 137.327 > 103 106 Ba 0.63409098568474 0.58333333333333 0.55035067719738 137.327 > 103 107 Ba 0.13409098568474 0.91666666666667 0.55035067719738 137.327 > 103 108 Ba 0.63409098568474 0.91666666666667 0.55035067719738 137.327 > 103 109 Ba 0.36590901431526 0.08333333333333 0.44964932280262 137.327 > 109 110 Ba 0.86590901431526 0.08333333333333 0.44964932280262 137.327 > 109 111 Ba 0.36590901431526 0.41666666666667 0.44964932280262 137.327 > 109 112 Ba 0.86590901431526 0.41666666666667 0.44964932280262 137.327 > 109 113 Ba 0.36590901431526 0.75000000000000 0.44964932280262 137.327 > 109 114 Ba 0.86590901431526 0.75000000000000 0.44964932280262 137.327 > 109 115 Ba 0.38409098568474 0.25000000000000 0.94964932280262 137.327 > 115 116 Ba 0.88409098568474 0.25000000000000 0.94964932280262 137.327 > 115 117 Ba 0.38409098568474 0.58333333333333 0.94964932280262 137.327 > 115 118 Ba 0.88409098568474 0.58333333333333 0.94964932280262 137.327 > 115 119 Ba 0.38409098568474 0.91666666666667 0.94964932280262 137.327 > 115 120 Ba 0.88409098568474 0.91666666666667 0.94964932280262 137.327 > 115 121 Ba 0.45913129791013 0.08333333333333 0.70803334064204 137.327 > 121 122 Ba 0.95913129791013 0.08333333333333 0.70803334064204 137.327 > 121 123 Ba 0.45913129791013 0.41666666666667 0.70803334064204 137.327 > 121 124 Ba 0.95913129791013 0.41666666666667 0.70803334064204 137.327 > 121 125 Ba 0.45913129791013 0.75000000000000 0.70803334064204 137.327 > 121 126 Ba 0.95913129791013 0.75000000000000 0.70803334064204 137.327 > 121 127 Ba 0.04086870208987 0.25000000000000 0.29196665935796 137.327 > 127 128 Ba 0.54086870208987 0.25000000000000 0.29196665935796 137.327 > 127 129 Ba 0.04086870208987 0.58333333333333 0.29196665935796 137.327 > 127 130 Ba 0.54086870208987 0.58333333333333 0.29196665935796 137.327 > 127 131 Ba 0.04086870208987 0.91666666666667 0.29196665935796 137.327 > 127 132 Ba 0.54086870208987 0.91666666666667 0.29196665935796 137.327 > 127 133 Ba 0.20913129791013 0.08333333333333 0.79196665935796 137.327 > 133 134 Ba 0.70913129791013 0.08333333333333 0.79196665935796 137.327 > 133 135 Ba 0.20913129791013 0.41666666666667 0.79196665935796 137.327 > 133 136 Ba 0.70913129791013 0.41666666666667 0.79196665935796 137.327 > 133 137 Ba 0.20913129791013 0.75000000000000 0.79196665935796 137.327 > 133 138 Ba 0.70913129791013 0.75000000000000 0.79196665935796 137.327 > 133 139 Ba 0.29086870208987 0.25000000000000 0.20803334064204 137.327 > 139 140 Ba 0.79086870208987 0.25000000000000 0.20803334064204 137.327 > 139 141 Ba 0.29086870208987 0.58333333333333 0.20803334064204 137.327 > 139 142 Ba 0.79086870208987 0.58333333333333 0.20803334064204 137.327 > 139 143 Ba 0.29086870208987 0.91666666666667 0.20803334064204 137.327 > 139 144 Ba 0.79086870208987 0.91666666666667 0.20803334064204 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 35.8131126 0.0000000 0.0000000 0.0000000 64.7274671 0.0000000 0.0000000 0.0000000 25.5762171 -------------------------- Born effective charges -------------------------- 1 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 2 S 2.8727899 0.0000000 0.0592623 0.0000000 3.9058168 0.0000000 0.3964689 0.0000000 -2.2091879 3 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 4 S 2.8727899 0.0000000 -0.0592623 0.0000000 3.9058168 0.0000000 -0.3964689 0.0000000 -2.2091879 5 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 6 S -1.3687946 0.0000000 1.7825982 0.0000000 -1.0588597 0.0000000 -0.0723589 0.0000000 -2.7722843 7 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 8 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 9 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 10 S -1.5729443 0.0000000 0.1634809 0.0000000 -0.1666667 0.0000000 0.0356011 0.0000000 -3.1802076 11 S -1.5729443 0.0000000 -0.1634809 0.0000000 -0.1666667 0.0000000 -0.0356011 0.0000000 -3.1802076 12 S -1.3687946 0.0000000 -1.7825982 0.0000000 -1.0588597 0.0000000 0.0723589 0.0000000 -2.7722843 13 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 14 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 15 Mn -4.3445811 0.0000000 1.1005234 0.0000000 -6.5502116 0.0000000 -0.3593219 0.0000000 1.4012857 16 Mn -4.3445811 0.0000000 -1.1005234 0.0000000 -6.5502116 0.0000000 0.3593219 0.0000000 1.4012857 17 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 18 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 19 Ba 2.6288088 0.0000000 1.7091248 0.0000000 1.5375982 0.0000000 -0.2514866 0.0000000 4.4407832 20 Ba 2.6288088 0.0000000 -1.7091248 0.0000000 1.5375982 0.0000000 0.2514866 0.0000000 4.4407832 21 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 22 Ba 1.7847213 0.0000000 0.6340670 0.0000000 2.3323230 0.0000000 1.7424967 0.0000000 2.3196108 23 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 24 Ba 1.7847213 0.0000000 -0.6340670 0.0000000 2.3323230 0.0000000 -1.7424967 0.0000000 2.3196108 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 285, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 7.295 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.375 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 8.572 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 9.024 ( 0.000 0.000 0.000) 0.000 10.329 ( 0.000 0.000 0.000) 0.000 10.435 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.844 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 11.025 ( 0.000 0.000 0.000) 0.000 11.094 ( 0.000 0.000 0.000) 0.000 11.118 ( 0.000 0.000 0.000) 0.000 11.120 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 23.858 0.000 0.000) 23.858 0.519 ( 26.256 0.000 0.000) 26.256 0.559 ( 22.256 0.000 0.000) 22.256 1.181 ( -17.875 0.000 0.000) 17.875 1.243 ( 12.474 0.000 0.000) 12.474 1.365 ( 8.427 0.000 0.000) 8.427 1.404 ( 1.193 0.000 0.000) 1.193 1.564 ( -3.448 0.000 0.000) 3.448 1.830 ( 3.141 0.000 0.000) 3.141 1.891 ( -3.656 0.000 0.000) 3.656 2.066 ( 7.299 0.000 0.000) 7.299 2.083 ( -13.078 0.000 0.000) 13.078 2.126 ( 0.212 0.000 0.000) 0.212 2.154 ( 1.822 0.000 0.000) 1.822 2.311 ( 3.761 0.000 0.000) 3.761 2.550 ( 4.449 0.000 0.000) 4.449 2.665 ( -0.761 0.000 0.000) 0.761 2.748 ( -3.089 0.000 0.000) 3.089 2.886 ( -8.660 0.000 0.000) 8.660 2.960 ( -9.704 0.000 0.000) 9.704 2.992 ( -6.679 0.000 0.000) 6.679 3.011 ( 6.508 0.000 0.000) 6.508 3.071 ( -2.341 0.000 0.000) 2.341 3.258 ( -3.684 0.000 0.000) 3.684 3.323 ( 4.003 0.000 0.000) 4.003 3.397 ( 4.387 0.000 0.000) 4.387 3.429 ( 3.012 0.000 0.000) 3.012 3.495 ( -0.326 0.000 0.000) 0.326 3.535 ( 1.337 0.000 0.000) 1.337 3.560 ( 1.493 0.000 0.000) 1.493 3.561 ( -0.407 0.000 0.000) 0.407 3.684 ( 6.282 0.000 0.000) 6.282 3.701 ( 3.316 0.000 0.000) 3.316 3.831 ( 3.256 0.000 0.000) 3.256 3.962 ( -2.171 0.000 0.000) 2.171 4.197 ( -3.189 0.000 0.000) 3.189 6.154 ( 0.399 0.000 0.000) 0.399 6.166 ( 0.366 0.000 0.000) 0.366 6.182 ( 0.438 0.000 0.000) 0.438 6.205 ( 0.024 0.000 0.000) 0.024 6.417 ( 0.771 0.000 0.000) 0.771 6.423 ( 0.391 0.000 0.000) 0.391 6.431 ( 1.002 0.000 0.000) 1.002 6.452 ( 1.781 0.000 0.000) 1.781 6.469 ( 0.234 0.000 0.000) 0.234 6.472 ( 1.324 0.000 0.000) 1.324 6.486 ( -0.169 0.000 0.000) 0.169 6.516 ( 3.119 0.000 0.000) 3.119 6.745 ( 3.388 0.000 0.000) 3.388 6.808 ( 1.994 0.000 0.000) 1.994 7.252 ( -3.983 0.000 0.000) 3.983 7.275 ( -3.302 0.000 0.000) 3.302 7.418 ( -1.782 0.000 0.000) 1.782 7.419 ( 0.289 0.000 0.000) 0.289 7.452 ( 0.576 0.000 0.000) 0.576 7.452 ( 0.474 0.000 0.000) 0.474 8.412 ( 4.135 0.000 0.000) 4.135 8.601 ( -1.188 0.000 0.000) 1.188 8.686 ( -1.533 0.000 0.000) 1.533 8.984 ( -4.244 0.000 0.000) 4.244 10.357 ( 0.301 0.000 0.000) 0.301 10.438 ( 0.077 0.000 0.000) 0.077 10.453 ( 1.286 0.000 0.000) 1.286 10.744 ( -5.280 0.000 0.000) 5.280 10.860 ( 1.270 0.000 0.000) 1.270 10.909 ( 0.035 0.000 0.000) 0.035 10.932 ( -2.554 0.000 0.000) 2.554 11.029 ( 0.408 0.000 0.000) 0.408 11.032 ( 0.419 0.000 0.000) 0.419 11.085 ( -0.674 0.000 0.000) 0.674 11.126 ( 0.557 0.000 0.000) 0.557 11.127 ( 0.726 0.000 0.000) 0.726 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -3.230 0.000 0.000) 3.230 0.844 ( -15.475 0.000 0.000) 15.475 0.903 ( 22.871 0.000 0.000) 22.871 0.978 ( 21.360 0.000 0.000) 21.360 1.413 ( -1.210 0.000 0.000) 1.210 1.493 ( 8.976 0.000 0.000) 8.976 1.539 ( 8.391 0.000 0.000) 8.391 1.690 ( 13.506 0.000 0.000) 13.506 1.790 ( -6.637 0.000 0.000) 6.637 1.805 ( -11.833 0.000 0.000) 11.833 1.832 ( -2.032 0.000 0.000) 2.032 2.099 ( -3.581 0.000 0.000) 3.581 2.177 ( 5.934 0.000 0.000) 5.934 2.233 ( 7.125 0.000 0.000) 7.125 2.412 ( 6.692 0.000 0.000) 6.692 2.591 ( -8.897 0.000 0.000) 8.897 2.659 ( 6.304 0.000 0.000) 6.304 2.681 ( -12.618 0.000 0.000) 12.618 2.753 ( -10.944 0.000 0.000) 10.944 2.775 ( 6.151 0.000 0.000) 6.151 2.903 ( -2.004 0.000 0.000) 2.004 3.028 ( -3.682 0.000 0.000) 3.682 3.069 ( 0.013 0.000 0.000) 0.013 3.114 ( -8.533 0.000 0.000) 8.533 3.398 ( 3.541 0.000 0.000) 3.541 3.472 ( 3.257 0.000 0.000) 3.257 3.483 ( -1.018 0.000 0.000) 1.018 3.490 ( 1.845 0.000 0.000) 1.845 3.516 ( -1.683 0.000 0.000) 1.683 3.548 ( -1.024 0.000 0.000) 1.024 3.640 ( 6.927 0.000 0.000) 6.927 3.806 ( 4.243 0.000 0.000) 4.243 3.815 ( 7.343 0.000 0.000) 7.343 3.900 ( 3.269 0.000 0.000) 3.269 3.911 ( -2.231 0.000 0.000) 2.231 4.110 ( -5.994 0.000 0.000) 5.994 6.163 ( 0.539 0.000 0.000) 0.539 6.173 ( 0.193 0.000 0.000) 0.193 6.192 ( 0.547 0.000 0.000) 0.547 6.205 ( -0.072 0.000 0.000) 0.072 6.436 ( 1.195 0.000 0.000) 1.195 6.438 ( 1.146 0.000 0.000) 1.146 6.453 ( 1.193 0.000 0.000) 1.193 6.470 ( -0.218 0.000 0.000) 0.218 6.481 ( -0.327 0.000 0.000) 0.327 6.484 ( -0.381 0.000 0.000) 0.381 6.494 ( 2.439 0.000 0.000) 2.439 6.554 ( 0.464 0.000 0.000) 0.464 6.858 ( 7.740 0.000 0.000) 7.740 6.885 ( 6.489 0.000 0.000) 6.489 7.150 ( -6.591 0.000 0.000) 6.591 7.182 ( -6.336 0.000 0.000) 6.336 7.389 ( -0.987 0.000 0.000) 0.987 7.407 ( -1.278 0.000 0.000) 1.278 7.465 ( 0.756 0.000 0.000) 0.756 7.469 ( 0.843 0.000 0.000) 0.843 8.526 ( 7.648 0.000 0.000) 7.648 8.587 ( 0.077 0.000 0.000) 0.077 8.649 ( -2.243 0.000 0.000) 2.243 8.865 ( -8.110 0.000 0.000) 8.110 10.365 ( 0.695 0.000 0.000) 0.695 10.425 ( -1.533 0.000 0.000) 1.533 10.490 ( 2.564 0.000 0.000) 2.564 10.635 ( -5.464 0.000 0.000) 5.464 10.875 ( 0.015 0.000 0.000) 0.015 10.889 ( -1.655 0.000 0.000) 1.655 10.929 ( 2.261 0.000 0.000) 2.261 11.023 ( -1.445 0.000 0.000) 1.445 11.040 ( 0.730 0.000 0.000) 0.730 11.071 ( -0.788 0.000 0.000) 0.788 11.137 ( 0.568 0.000 0.000) 0.568 11.140 ( 0.505 0.000 0.000) 0.505 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -2.176 0.000 0.000) 2.176 0.664 ( 2.176 0.000 0.000) 2.176 1.302 ( -11.686 0.000 0.000) 11.686 1.302 ( 11.686 0.000 0.000) 11.686 1.315 ( -19.699 0.000 0.000) 19.699 1.315 ( 19.699 0.000 0.000) 19.699 1.667 ( -5.847 0.000 0.000) 5.847 1.667 ( 5.847 0.000 0.000) 5.847 1.782 ( -3.038 0.000 0.000) 3.038 1.782 ( 3.038 0.000 0.000) 3.038 1.962 ( -11.616 0.000 0.000) 11.616 1.962 ( 11.616 0.000 0.000) 11.616 2.360 ( -12.950 0.000 0.000) 12.950 2.360 ( 12.950 0.000 0.000) 12.950 2.429 ( -12.826 0.000 0.000) 12.826 2.429 ( 12.826 0.000 0.000) 12.826 2.562 ( -9.039 0.000 0.000) 9.039 2.562 ( 9.039 0.000 0.000) 9.039 2.808 ( -8.816 0.000 0.000) 8.816 2.808 ( 8.816 0.000 0.000) 8.816 2.913 ( -6.809 0.000 0.000) 6.809 2.913 ( 6.809 0.000 0.000) 6.809 3.050 ( -0.739 0.000 0.000) 0.739 3.050 ( 0.739 0.000 0.000) 0.739 3.452 ( -2.208 0.000 0.000) 2.208 3.452 ( 2.208 0.000 0.000) 2.208 3.501 ( -0.092 0.000 0.000) 0.092 3.501 ( 0.092 0.000 0.000) 0.092 3.521 ( -1.942 0.000 0.000) 1.942 3.521 ( 1.942 0.000 0.000) 1.942 3.771 ( -5.795 0.000 0.000) 5.795 3.771 ( 5.795 0.000 0.000) 5.795 3.919 ( -0.202 0.000 0.000) 0.202 3.919 ( 0.202 0.000 0.000) 0.202 3.974 ( -7.626 0.000 0.000) 7.626 3.974 ( 7.626 0.000 0.000) 7.626 6.172 ( -0.280 0.000 0.000) 0.280 6.172 ( 0.280 0.000 0.000) 0.280 6.201 ( -0.331 0.000 0.000) 0.331 6.201 ( 0.331 0.000 0.000) 0.331 6.458 ( -0.993 0.000 0.000) 0.993 6.458 ( 0.993 0.000 0.000) 0.993 6.464 ( -1.419 0.000 0.000) 1.419 6.464 ( 1.419 0.000 0.000) 1.419 6.472 ( -0.693 0.000 0.000) 0.693 6.472 ( 0.693 0.000 0.000) 0.693 6.537 ( -1.889 0.000 0.000) 1.889 6.537 ( 1.889 0.000 0.000) 1.889 7.009 ( -7.958 0.000 0.000) 7.958 7.009 ( 7.958 0.000 0.000) 7.958 7.039 ( -8.453 0.000 0.000) 8.453 7.039 ( 8.453 0.000 0.000) 8.453 7.385 ( -0.633 0.000 0.000) 0.633 7.385 ( 0.633 0.000 0.000) 0.633 7.475 ( -0.170 0.000 0.000) 0.170 7.475 ( 0.170 0.000 0.000) 0.170 8.607 ( -1.871 0.000 0.000) 1.871 8.607 ( 1.871 0.000 0.000) 1.871 8.693 ( -9.416 0.000 0.000) 9.416 8.693 ( 9.416 0.000 0.000) 9.416 10.389 ( -1.839 0.000 0.000) 1.839 10.389 ( 1.839 0.000 0.000) 1.839 10.549 ( -3.667 0.000 0.000) 3.667 10.549 ( 3.667 0.000 0.000) 3.667 10.873 ( -0.114 0.000 0.000) 0.114 10.873 ( 0.114 0.000 0.000) 0.114 10.981 ( -2.765 0.000 0.000) 2.765 10.981 ( 2.765 0.000 0.000) 2.765 11.056 ( -0.841 0.000 0.000) 0.841 11.056 ( 0.841 0.000 0.000) 0.841 11.144 ( -0.070 0.000 0.000) 0.070 11.144 ( 0.070 0.000 0.000) 0.070 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 21.734 0.000) 21.734 0.635 ( 0.000 29.574 0.000) 29.574 0.913 ( 0.000 41.984 0.000) 41.984 1.261 ( 0.000 12.627 0.000) 12.627 1.366 ( 0.000 0.303 0.000) 0.303 1.439 ( 0.000 3.560 0.000) 3.560 1.457 ( 0.000 15.497 0.000) 15.497 1.714 ( 0.000 4.883 0.000) 4.883 1.843 ( 0.000 3.530 0.000) 3.530 1.999 ( 0.000 8.200 0.000) 8.200 2.031 ( 0.000 8.997 0.000) 8.997 2.081 ( 0.000 -5.889 0.000) 5.889 2.113 ( 0.000 -0.991 0.000) 0.991 2.219 ( 0.000 10.933 0.000) 10.933 2.472 ( 0.000 9.961 0.000) 9.961 2.574 ( 0.000 8.122 0.000) 8.122 2.632 ( 0.000 -3.557 0.000) 3.557 2.819 ( 0.000 0.098 0.000) 0.098 2.880 ( 0.000 1.867 0.000) 1.867 2.910 ( 0.000 -5.993 0.000) 5.993 3.055 ( 0.000 -0.802 0.000) 0.802 3.086 ( 0.000 3.022 0.000) 3.022 3.202 ( 0.000 2.193 0.000) 2.193 3.226 ( 0.000 2.271 0.000) 2.271 3.306 ( 0.000 -1.988 0.000) 1.988 3.345 ( 0.000 1.211 0.000) 1.211 3.488 ( 0.000 6.007 0.000) 6.007 3.571 ( 0.000 1.725 0.000) 1.725 3.600 ( 0.000 4.194 0.000) 4.194 3.664 ( 0.000 18.503 0.000) 18.503 3.740 ( 0.000 10.724 0.000) 10.724 3.744 ( 0.000 20.203 0.000) 20.203 3.780 ( 0.000 6.685 0.000) 6.685 3.900 ( 0.000 14.185 0.000) 14.185 3.989 ( 0.000 1.008 0.000) 1.008 4.176 ( 0.000 -3.159 0.000) 3.159 6.182 ( 0.000 2.615 0.000) 2.615 6.188 ( 0.000 1.609 0.000) 1.609 6.199 ( 0.000 1.687 0.000) 1.687 6.229 ( 0.000 1.438 0.000) 1.438 6.396 ( 0.000 0.440 0.000) 0.440 6.402 ( 0.000 0.568 0.000) 0.568 6.429 ( 0.000 1.737 0.000) 1.737 6.461 ( 0.000 3.256 0.000) 3.256 6.472 ( 0.000 1.236 0.000) 1.236 6.485 ( 0.000 2.818 0.000) 2.818 6.522 ( 0.000 3.506 0.000) 3.506 6.526 ( 0.000 4.990 0.000) 4.990 6.707 ( 0.000 -1.085 0.000) 1.085 6.759 ( 0.000 -1.885 0.000) 1.885 7.267 ( 0.000 -2.672 0.000) 2.672 7.276 ( 0.000 -2.503 0.000) 2.503 7.311 ( 0.000 -4.335 0.000) 4.335 7.392 ( 0.000 -1.803 0.000) 1.803 7.425 ( 0.000 -1.769 0.000) 1.769 7.428 ( 0.000 -1.807 0.000) 1.807 8.318 ( 0.000 -5.620 0.000) 5.620 8.495 ( 0.000 -7.502 0.000) 7.502 8.624 ( 0.000 -7.790 0.000) 7.790 8.921 ( 0.000 -10.558 0.000) 10.558 10.297 ( 0.000 -2.655 0.000) 2.655 10.396 ( 0.000 -4.400 0.000) 4.400 10.407 ( 0.000 -3.230 0.000) 3.230 10.601 ( 0.000 -17.643 0.000) 17.643 10.618 ( 0.000 -18.068 0.000) 18.068 10.629 ( 0.000 -19.381 0.000) 19.381 10.736 ( 0.000 -6.486 0.000) 6.486 10.783 ( 0.000 -15.370 0.000) 15.370 11.097 ( 0.000 2.443 0.000) 2.443 11.170 ( 0.000 2.659 0.000) 2.659 11.221 ( 0.000 3.131 0.000) 3.131 11.349 ( 0.000 -2.255 0.000) 2.255 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 4.218 21.025 0.000) 21.444 0.613 ( 15.130 13.680 0.000) 20.397 1.083 ( 4.154 24.940 0.000) 25.283 1.188 ( -13.057 3.968 0.000) 13.647 1.282 ( 9.058 10.295 0.000) 13.712 1.514 ( 4.129 5.544 0.000) 6.913 1.573 ( 4.175 11.722 0.000) 12.443 1.713 ( 7.244 15.399 0.000) 17.018 1.859 ( 0.433 2.551 0.000) 2.588 1.961 ( -6.812 6.422 0.000) 9.362 1.973 ( -6.203 -4.608 0.000) 7.728 2.087 ( 0.732 1.609 0.000) 1.768 2.150 ( 4.104 1.576 0.000) 4.396 2.234 ( 0.609 10.366 0.000) 10.384 2.462 ( 1.101 10.367 0.000) 10.425 2.606 ( -3.357 -4.961 0.000) 5.990 2.640 ( 6.217 7.856 0.000) 10.018 2.765 ( -1.554 3.052 0.000) 3.425 2.843 ( -13.289 -5.746 0.000) 14.478 2.863 ( -3.829 -2.889 0.000) 4.797 2.982 ( 5.249 -2.111 0.000) 5.658 3.089 ( -3.904 5.304 0.000) 6.586 3.163 ( -4.574 4.884 0.000) 6.691 3.230 ( -0.853 0.588 0.000) 1.036 3.367 ( 4.683 0.081 0.000) 4.684 3.405 ( 4.897 0.252 0.000) 4.904 3.551 ( 5.170 8.319 0.000) 9.795 3.575 ( 1.705 2.522 0.000) 3.045 3.671 ( 5.322 5.256 0.000) 7.480 3.689 ( 1.082 17.821 0.000) 17.854 3.747 ( 2.325 9.953 0.000) 10.221 3.747 ( 0.918 16.898 0.000) 16.923 3.776 ( -0.299 11.537 0.000) 11.541 3.900 ( 0.493 10.698 0.000) 10.709 3.970 ( -1.988 1.061 0.000) 2.253 4.160 ( -1.824 -2.257 0.000) 2.902 6.185 ( 0.367 2.645 0.000) 2.671 6.193 ( 0.414 1.743 0.000) 1.791 6.205 ( 0.517 1.729 0.000) 1.805 6.229 ( -0.057 1.453 0.000) 1.454 6.410 ( 1.253 0.703 0.000) 1.437 6.412 ( 1.195 0.441 0.000) 1.273 6.466 ( 2.372 0.570 0.000) 2.440 6.466 ( 0.583 3.153 0.000) 3.206 6.494 ( 0.884 2.574 0.000) 2.721 6.499 ( 2.233 0.793 0.000) 2.370 6.518 ( -0.153 3.369 0.000) 3.373 6.528 ( 0.127 4.268 0.000) 4.270 6.730 ( 3.258 -1.004 0.000) 3.409 6.782 ( 2.475 -1.826 0.000) 3.075 7.225 ( -3.851 -2.509 0.000) 4.596 7.248 ( -3.247 -2.457 0.000) 4.072 7.326 ( 0.989 -4.839 0.000) 4.939 7.400 ( 0.417 -1.700 0.000) 1.750 7.426 ( -0.039 -2.265 0.000) 2.265 7.428 ( 0.358 -1.866 0.000) 1.900 8.354 ( 3.774 -5.970 0.000) 7.062 8.502 ( 0.362 -8.148 0.000) 8.156 8.610 ( -1.400 -7.705 0.000) 7.831 8.877 ( -4.350 -10.397 0.000) 11.270 10.312 ( 1.065 -3.187 0.000) 3.360 10.398 ( -0.114 -4.440 0.000) 4.442 10.416 ( 0.988 -3.447 0.000) 3.586 10.596 ( -1.026 -16.464 0.000) 16.496 10.631 ( 0.182 -18.718 0.000) 18.719 10.644 ( 1.403 -20.224 0.000) 20.272 10.715 ( -1.365 -7.416 0.000) 7.540 10.767 ( -0.978 -14.975 0.000) 15.006 11.102 ( 0.518 2.314 0.000) 2.371 11.167 ( -0.273 2.242 0.000) 2.259 11.217 ( -0.428 2.991 0.000) 3.021 11.297 ( -3.955 1.455 0.000) 4.214 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 6.198 5.952 0.000) 8.593 0.881 ( 0.932 4.385 0.000) 4.483 1.002 ( 5.824 11.001 0.000) 12.447 1.123 ( 6.812 11.689 0.000) 13.529 1.460 ( 4.993 2.238 0.000) 5.472 1.590 ( 3.819 8.908 0.000) 9.692 1.678 ( 7.369 9.026 0.000) 11.652 1.761 ( -12.560 3.753 0.000) 13.109 1.770 ( -9.021 -0.115 0.000) 9.021 1.853 ( -2.445 -0.064 0.000) 2.446 1.954 ( 10.932 17.938 0.000) 21.007 2.101 ( 1.977 -3.247 0.000) 3.802 2.219 ( -2.314 10.164 0.000) 10.424 2.250 ( 6.204 1.759 0.000) 6.448 2.475 ( -10.618 -7.194 0.000) 12.826 2.543 ( 7.186 10.185 0.000) 12.465 2.574 ( -13.476 -7.834 0.000) 15.588 2.790 ( 7.106 2.227 0.000) 7.447 2.797 ( 6.529 10.908 0.000) 12.712 2.821 ( -1.885 2.403 0.000) 3.054 2.990 ( -5.483 4.833 0.000) 7.309 3.036 ( 0.920 -2.421 0.000) 2.590 3.092 ( -3.974 5.519 0.000) 6.801 3.141 ( -6.952 4.372 0.000) 8.213 3.431 ( 1.971 0.310 0.000) 1.995 3.469 ( 1.030 -0.656 0.000) 1.221 3.648 ( 4.521 14.315 0.000) 15.012 3.655 ( 6.065 4.102 0.000) 7.322 3.693 ( 0.304 19.026 0.000) 19.029 3.719 ( 0.438 17.394 0.000) 17.400 3.760 ( -0.891 17.049 0.000) 17.072 3.824 ( 3.009 3.764 0.000) 4.818 3.836 ( 6.657 2.843 0.000) 7.239 3.923 ( -2.137 1.382 0.000) 2.544 3.925 ( 1.960 4.195 0.000) 4.630 4.101 ( -4.446 -0.273 0.000) 4.455 6.194 ( 0.473 2.565 0.000) 2.609 6.200 ( 0.260 2.047 0.000) 2.064 6.216 ( 0.579 1.804 0.000) 1.895 6.228 ( -0.071 1.556 0.000) 1.558 6.435 ( 1.518 1.100 0.000) 1.875 6.447 ( 2.125 0.495 0.000) 2.182 6.483 ( 1.092 2.961 0.000) 3.156 6.487 ( -0.297 0.734 0.000) 0.791 6.505 ( -0.617 2.503 0.000) 2.577 6.514 ( 1.182 1.865 0.000) 2.208 6.518 ( -0.579 3.746 0.000) 3.791 6.543 ( 0.587 -0.147 0.000) 0.605 6.843 ( 7.832 -1.247 0.000) 7.931 6.864 ( 6.367 -1.529 0.000) 6.548 7.128 ( -6.277 -2.092 0.000) 6.616 7.156 ( -6.344 -2.329 0.000) 6.758 7.340 ( 0.675 -3.424 0.000) 3.490 7.386 ( -1.495 -1.702 0.000) 2.265 7.438 ( 0.838 -2.691 0.000) 2.818 7.438 ( 0.619 -2.236 0.000) 2.320 8.458 ( 6.948 -6.987 0.000) 9.853 8.509 ( 0.610 -7.810 0.000) 7.833 8.575 ( -2.195 -7.629 0.000) 7.938 8.764 ( -7.372 -9.845 0.000) 12.299 10.329 ( 0.871 -3.266 0.000) 3.380 10.384 ( -1.372 -4.195 0.000) 4.414 10.445 ( 2.000 -4.370 0.000) 4.806 10.549 ( -3.355 -10.059 0.000) 10.604 10.635 ( 0.117 -18.698 0.000) 18.699 10.646 ( -0.681 -19.660 0.000) 19.671 10.715 ( 1.304 -12.133 0.000) 12.203 10.760 ( -0.167 -15.602 0.000) 15.603 11.116 ( 0.958 2.041 0.000) 2.254 11.157 ( -0.802 1.717 0.000) 1.895 11.209 ( -0.238 2.627 0.000) 2.638 11.235 ( -2.250 2.858 0.000) 3.637 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -2.516 10.413 0.000) 10.713 0.788 ( 2.516 10.413 0.000) 10.713 1.248 ( -6.899 4.158 0.000) 8.055 1.248 ( 6.899 4.158 0.000) 8.055 1.499 ( -9.952 0.399 0.000) 9.960 1.499 ( 9.952 0.399 0.000) 9.960 1.655 ( -2.872 9.015 0.000) 9.461 1.655 ( 2.872 9.015 0.000) 9.461 1.797 ( -3.994 1.139 0.000) 4.153 1.797 ( 3.994 1.139 0.000) 4.153 2.137 ( -6.695 12.842 0.000) 14.482 2.137 ( 6.695 12.842 0.000) 14.482 2.228 ( -12.242 -8.301 0.000) 14.791 2.228 ( 12.242 -8.301 0.000) 14.791 2.382 ( -7.781 -1.966 0.000) 8.025 2.382 ( 7.781 -1.966 0.000) 8.025 2.710 ( -9.090 9.189 0.000) 12.926 2.710 ( 9.090 9.189 0.000) 12.926 2.915 ( -4.831 0.375 0.000) 4.846 2.915 ( 4.831 0.375 0.000) 4.846 2.948 ( -8.622 10.477 0.000) 13.569 2.948 ( 8.622 10.477 0.000) 13.569 3.055 ( -2.291 1.890 0.000) 2.970 3.055 ( 2.291 1.890 0.000) 2.970 3.460 ( -1.305 -0.407 0.000) 1.367 3.460 ( 1.305 -0.407 0.000) 1.367 3.703 ( -0.464 19.272 0.000) 19.278 3.703 ( 0.464 19.272 0.000) 19.278 3.716 ( -2.451 16.569 0.000) 16.749 3.716 ( 2.451 16.569 0.000) 16.749 3.793 ( -4.722 3.544 0.000) 5.904 3.793 ( 4.722 3.544 0.000) 5.904 3.918 ( -0.458 0.196 0.000) 0.498 3.918 ( 0.458 0.196 0.000) 0.498 3.995 ( -6.057 2.345 0.000) 6.495 3.995 ( 6.057 2.345 0.000) 6.495 6.201 ( -0.200 2.346 0.000) 2.355 6.201 ( 0.200 2.346 0.000) 2.355 6.224 ( -0.296 1.737 0.000) 1.762 6.224 ( 0.296 1.737 0.000) 1.762 6.465 ( -1.563 1.114 0.000) 1.919 6.465 ( 1.563 1.114 0.000) 1.919 6.484 ( -1.599 1.376 0.000) 2.110 6.484 ( 1.599 1.376 0.000) 2.110 6.504 ( -0.961 3.155 0.000) 3.298 6.504 ( 0.961 3.155 0.000) 3.298 6.536 ( -0.983 0.564 0.000) 1.133 6.536 ( 0.983 0.564 0.000) 1.133 6.992 ( -7.691 -1.471 0.000) 7.830 6.992 ( 7.691 -1.471 0.000) 7.830 7.014 ( -8.320 -2.103 0.000) 8.581 7.014 ( 8.320 -2.103 0.000) 8.581 7.358 ( -1.271 -2.182 0.000) 2.525 7.358 ( 1.271 -2.182 0.000) 2.525 7.446 ( -0.058 -2.561 0.000) 2.561 7.446 ( 0.058 -2.561 0.000) 2.561 8.533 ( -1.888 -7.673 0.000) 7.902 8.533 ( 1.888 -7.673 0.000) 7.902 8.609 ( -8.484 -8.397 0.000) 11.937 8.609 ( 8.484 -8.397 0.000) 11.937 10.352 ( -1.608 -3.598 0.000) 3.941 10.352 ( 1.608 -3.598 0.000) 3.941 10.490 ( -2.708 -6.273 0.000) 6.833 10.490 ( 2.708 -6.273 0.000) 6.833 10.637 ( -0.190 -18.824 0.000) 18.825 10.637 ( 0.190 -18.824 0.000) 18.825 10.745 ( -1.420 -14.804 0.000) 14.872 10.745 ( 1.420 -14.804 0.000) 14.872 11.137 ( -1.210 1.772 0.000) 2.146 11.137 ( 1.210 1.772 0.000) 2.146 11.211 ( -0.508 2.539 0.000) 2.589 11.211 ( 0.508 2.539 0.000) 2.589 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 22.063 0.000) 22.063 1.176 ( 0.000 22.171 0.000) 22.171 1.446 ( 0.000 7.331 0.000) 7.331 1.459 ( 0.000 5.890 0.000) 5.890 1.539 ( 0.000 5.538 0.000) 5.538 1.662 ( 0.000 29.942 0.000) 29.942 1.813 ( 0.000 17.752 0.000) 17.752 1.842 ( 0.000 -2.429 0.000) 2.429 1.968 ( 0.000 11.009 0.000) 11.009 2.053 ( 0.000 11.490 0.000) 11.490 2.078 ( 0.000 1.719 0.000) 1.719 2.234 ( 0.000 9.447 0.000) 9.447 2.272 ( 0.000 13.353 0.000) 13.353 2.466 ( 0.000 4.999 0.000) 4.999 2.594 ( 0.000 5.847 0.000) 5.847 2.628 ( 0.000 4.933 0.000) 4.933 2.732 ( 0.000 3.167 0.000) 3.167 2.770 ( 0.000 -7.365 0.000) 7.365 2.866 ( 0.000 8.387 0.000) 8.387 2.946 ( 0.000 4.984 0.000) 4.984 3.043 ( 0.000 -0.585 0.000) 0.585 3.082 ( 0.000 -5.285 0.000) 5.285 3.173 ( 0.000 -7.442 0.000) 7.442 3.228 ( 0.000 -3.469 0.000) 3.469 3.316 ( 0.000 7.170 0.000) 7.170 3.416 ( 0.000 5.497 0.000) 5.497 3.535 ( 0.000 4.227 0.000) 4.227 3.621 ( 0.000 2.927 0.000) 2.927 3.718 ( 0.000 7.364 0.000) 7.364 3.910 ( 0.000 7.187 0.000) 7.187 4.025 ( 0.000 4.040 0.000) 4.040 4.157 ( 0.000 1.461 0.000) 1.461 4.190 ( 0.000 28.023 0.000) 28.023 4.199 ( 0.000 28.819 0.000) 28.819 4.256 ( 0.000 27.171 0.000) 27.171 4.338 ( 0.000 25.237 0.000) 25.237 6.187 ( 0.000 -1.687 0.000) 1.687 6.221 ( 0.000 -2.038 0.000) 2.038 6.223 ( 0.000 0.166 0.000) 0.166 6.237 ( 0.000 2.166 0.000) 2.166 6.474 ( 0.000 6.088 0.000) 6.088 6.476 ( 0.000 7.020 0.000) 7.020 6.480 ( 0.000 3.193 0.000) 3.193 6.510 ( 0.000 2.404 0.000) 2.404 6.532 ( 0.000 1.472 0.000) 1.472 6.535 ( 0.000 3.525 0.000) 3.525 6.636 ( 0.000 7.429 0.000) 7.429 6.671 ( 0.000 6.484 0.000) 6.484 6.685 ( 0.000 1.541 0.000) 1.541 6.719 ( 0.000 -1.527 0.000) 1.527 7.194 ( 0.000 -4.150 0.000) 4.150 7.207 ( 0.000 -4.082 0.000) 4.082 7.258 ( 0.000 -0.442 0.000) 0.442 7.346 ( 0.000 -2.394 0.000) 2.394 7.383 ( 0.000 -1.941 0.000) 1.941 7.387 ( 0.000 -1.993 0.000) 1.993 8.119 ( 0.000 -14.536 0.000) 14.536 8.240 ( 0.000 -18.331 0.000) 18.331 8.355 ( 0.000 -19.416 0.000) 19.416 8.559 ( 0.000 -25.372 0.000) 25.372 10.105 ( 0.000 -21.467 0.000) 21.467 10.186 ( 0.000 -21.778 0.000) 21.778 10.201 ( 0.000 -19.709 0.000) 19.709 10.237 ( 0.000 -3.981 0.000) 3.981 10.298 ( 0.000 -8.649 0.000) 8.649 10.375 ( 0.000 -4.690 0.000) 4.690 10.447 ( 0.000 -13.908 0.000) 13.908 10.607 ( 0.000 -6.006 0.000) 6.006 11.088 ( 0.000 -3.162 0.000) 3.162 11.148 ( 0.000 -4.539 0.000) 4.539 11.200 ( 0.000 -4.784 0.000) 4.784 11.247 ( 0.000 -7.472 0.000) 7.472 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.436 19.049 0.000) 20.107 1.053 ( -8.482 21.000 0.000) 22.649 1.348 ( -7.064 10.281 0.000) 12.474 1.429 ( -3.130 12.841 0.000) 13.217 1.599 ( 3.705 3.787 0.000) 5.298 1.668 ( -0.983 21.101 0.000) 21.124 1.799 ( 0.978 11.245 0.000) 11.287 1.844 ( -0.221 -2.734 0.000) 2.743 1.895 ( -7.230 1.983 0.000) 7.497 2.092 ( 0.436 1.193 0.000) 1.270 2.160 ( 9.476 19.753 0.000) 21.908 2.161 ( -7.447 9.621 0.000) 12.167 2.328 ( 3.837 12.989 0.000) 13.544 2.445 ( -2.575 2.736 0.000) 3.758 2.549 ( -4.503 5.015 0.000) 6.739 2.642 ( 2.087 6.119 0.000) 6.465 2.668 ( -12.122 -8.408 0.000) 14.753 2.750 ( 2.401 2.133 0.000) 3.211 2.858 ( -3.730 0.818 0.000) 3.818 2.924 ( 5.929 11.616 0.000) 13.042 2.975 ( 2.615 3.685 0.000) 4.518 3.089 ( -5.031 -7.181 0.000) 8.768 3.223 ( 0.930 5.231 0.000) 5.313 3.312 ( 4.099 0.106 0.000) 4.101 3.350 ( 5.052 2.241 0.000) 5.527 3.449 ( 2.556 3.880 0.000) 4.646 3.612 ( 7.261 2.268 0.000) 7.607 3.651 ( 3.298 4.349 0.000) 5.458 3.762 ( 4.287 5.495 0.000) 6.970 3.926 ( 1.637 6.911 0.000) 7.102 4.013 ( -1.376 3.722 0.000) 3.969 4.148 ( -1.125 2.618 0.000) 2.850 4.188 ( 0.071 26.844 0.000) 26.844 4.205 ( 0.616 28.837 0.000) 28.843 4.249 ( -0.683 26.954 0.000) 26.962 4.325 ( -1.357 25.623 0.000) 25.659 6.196 ( 0.961 -1.462 0.000) 1.750 6.225 ( 0.394 -1.740 0.000) 1.784 6.229 ( 0.547 0.181 0.000) 0.576 6.239 ( 0.212 2.012 0.000) 2.023 6.478 ( 0.483 5.600 0.000) 5.621 6.486 ( 0.793 6.220 0.000) 6.270 6.495 ( 1.070 2.007 0.000) 2.275 6.523 ( 0.990 1.529 0.000) 1.822 6.536 ( 0.581 2.048 0.000) 2.129 6.545 ( 0.959 3.653 0.000) 3.777 6.626 ( -0.756 6.857 0.000) 6.899 6.663 ( -1.117 8.232 0.000) 8.308 6.713 ( 3.720 -0.199 0.000) 3.726 6.752 ( 3.180 -0.640 0.000) 3.244 7.157 ( -3.464 -3.887 0.000) 5.207 7.182 ( -2.838 -3.786 0.000) 4.731 7.268 ( 0.965 -0.694 0.000) 1.188 7.356 ( 0.923 -2.442 0.000) 2.610 7.377 ( -0.942 -2.026 0.000) 2.234 7.385 ( 0.154 -1.991 0.000) 1.997 8.144 ( 2.610 -15.256 0.000) 15.478 8.239 ( -0.064 -18.619 0.000) 18.619 8.341 ( -1.404 -19.451 0.000) 19.502 8.525 ( -3.384 -24.566 0.000) 24.798 10.118 ( 1.196 -21.231 0.000) 21.265 10.187 ( 0.161 -21.331 0.000) 21.332 10.198 ( -0.515 -19.707 0.000) 19.714 10.236 ( -0.105 -6.896 0.000) 6.897 10.303 ( 0.479 -7.928 0.000) 7.942 10.371 ( -0.430 -4.977 0.000) 4.995 10.452 ( 0.713 -12.422 0.000) 12.442 10.588 ( -1.740 -5.756 0.000) 6.013 11.091 ( 0.240 -3.293 0.000) 3.302 11.142 ( -0.551 -4.521 0.000) 4.554 11.196 ( -0.328 -4.649 0.000) 4.661 11.233 ( -1.304 -6.604 0.000) 6.731 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.173 13.722 0.000) 13.723 1.073 ( 1.524 12.680 0.000) 12.771 1.269 ( 2.645 13.636 0.000) 13.890 1.402 ( 1.397 14.311 0.000) 14.379 1.626 ( -5.449 12.543 0.000) 13.676 1.629 ( -2.440 0.426 0.000) 2.477 1.736 ( -2.301 3.225 0.000) 3.962 1.827 ( -1.014 -0.133 0.000) 1.023 1.863 ( 1.885 4.463 0.000) 4.844 1.996 ( -7.635 10.714 0.000) 13.156 2.075 ( -2.058 0.664 0.000) 2.163 2.282 ( -14.522 -8.928 0.000) 17.047 2.318 ( 6.519 13.739 0.000) 15.208 2.383 ( 2.194 11.334 0.000) 11.545 2.457 ( -3.187 5.333 0.000) 6.213 2.501 ( -4.407 5.434 0.000) 6.997 2.715 ( 5.022 4.624 0.000) 6.827 2.829 ( 5.035 1.339 0.000) 5.210 2.843 ( -0.021 1.204 0.000) 1.204 2.983 ( -5.485 -4.672 0.000) 7.206 3.040 ( 5.233 8.514 0.000) 9.994 3.069 ( 7.882 11.260 0.000) 13.745 3.233 ( -0.170 8.141 0.000) 8.143 3.295 ( -4.076 8.125 0.000) 9.090 3.441 ( 2.788 0.609 0.000) 2.853 3.480 ( 0.442 2.071 0.000) 2.118 3.742 ( 5.561 4.782 0.000) 7.334 3.764 ( 7.095 0.350 0.000) 7.104 3.859 ( 5.078 2.440 0.000) 5.634 3.971 ( 3.065 6.201 0.000) 6.917 3.973 ( -2.713 3.823 0.000) 4.688 4.110 ( -2.870 4.121 0.000) 5.022 4.192 ( 0.324 26.343 0.000) 26.345 4.223 ( 1.195 27.546 0.000) 27.572 4.230 ( -1.277 26.546 0.000) 26.577 4.289 ( -2.180 26.519 0.000) 26.608 6.218 ( 1.153 -0.730 0.000) 1.365 6.235 ( 0.555 -1.015 0.000) 1.157 6.239 ( 0.344 0.209 0.000) 0.403 6.242 ( 0.084 1.347 0.000) 1.350 6.492 ( 0.969 3.853 0.000) 3.973 6.498 ( 0.433 3.694 0.000) 3.719 6.506 ( 0.002 0.823 0.000) 0.823 6.532 ( -0.274 0.693 0.000) 0.745 6.559 ( 1.741 3.576 0.000) 3.978 6.569 ( 1.456 5.016 0.000) 5.223 6.611 ( -0.895 6.349 0.000) 6.411 6.637 ( -1.636 7.635 0.000) 7.808 6.819 ( 6.957 -0.848 0.000) 7.009 6.841 ( 6.061 -0.510 0.000) 6.083 7.071 ( -5.443 -3.194 0.000) 6.311 7.099 ( -5.753 -2.953 0.000) 6.467 7.291 ( 1.371 -1.020 0.000) 1.709 7.351 ( -1.601 -1.490 0.000) 2.187 7.376 ( 0.910 -2.845 0.000) 2.986 7.388 ( 0.173 -2.228 0.000) 2.235 8.215 ( 4.685 -17.369 0.000) 17.989 8.241 ( 0.494 -19.091 0.000) 19.098 8.306 ( -1.996 -19.351 0.000) 19.454 8.439 ( -5.495 -22.560 0.000) 23.219 10.141 ( 1.022 -20.574 0.000) 20.600 10.178 ( -1.370 -18.886 0.000) 18.936 10.195 ( 0.867 -19.586 0.000) 19.605 10.232 ( -0.429 -12.652 0.000) 12.659 10.316 ( 0.885 -6.903 0.000) 6.959 10.357 ( -1.012 -5.572 0.000) 5.663 10.477 ( 1.729 -9.851 0.000) 10.001 10.550 ( -2.081 -5.941 0.000) 6.295 11.098 ( 0.537 -3.643 0.000) 3.682 11.128 ( -0.876 -4.423 0.000) 4.509 11.190 ( -0.222 -4.436 0.000) 4.441 11.207 ( -1.234 -5.180 0.000) 5.324 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -4.373 10.625 0.000) 11.490 1.016 ( 4.373 10.625 0.000) 11.490 1.436 ( -10.974 11.541 0.000) 15.926 1.436 ( 10.974 11.541 0.000) 15.926 1.500 ( -7.771 4.744 0.000) 9.104 1.500 ( 7.771 4.744 0.000) 9.104 1.799 ( -3.867 3.700 0.000) 5.352 1.799 ( 3.867 3.700 0.000) 5.352 1.906 ( -2.985 6.621 0.000) 7.263 1.906 ( 2.985 6.621 0.000) 7.263 2.068 ( -4.472 -4.640 0.000) 6.445 2.068 ( 4.472 -4.640 0.000) 6.445 2.405 ( -2.893 7.001 0.000) 7.575 2.405 ( 2.893 7.001 0.000) 7.575 2.433 ( -3.265 10.438 0.000) 10.937 2.433 ( 3.265 10.438 0.000) 10.937 2.809 ( -4.093 0.788 0.000) 4.168 2.809 ( 4.093 0.788 0.000) 4.168 2.902 ( -2.998 -1.387 0.000) 3.303 2.902 ( 2.998 -1.387 0.000) 3.303 3.172 ( -7.555 11.300 0.000) 13.593 3.172 ( 7.555 11.300 0.000) 13.593 3.195 ( -4.784 10.204 0.000) 11.270 3.195 ( 4.784 10.204 0.000) 11.270 3.473 ( -0.991 1.740 0.000) 2.002 3.473 ( 0.991 1.740 0.000) 2.002 3.824 ( -1.630 1.912 0.000) 2.513 3.824 ( 1.630 1.912 0.000) 2.513 3.925 ( -2.071 2.254 0.000) 3.061 3.925 ( 2.071 2.254 0.000) 3.061 4.041 ( -4.099 5.124 0.000) 6.562 4.041 ( 4.099 5.124 0.000) 6.562 4.205 ( -1.142 26.621 0.000) 26.645 4.205 ( 1.142 26.621 0.000) 26.645 4.250 ( -1.752 27.165 0.000) 27.222 4.250 ( 1.752 27.165 0.000) 27.222 6.236 ( -0.611 0.340 0.000) 0.699 6.236 ( 0.611 0.340 0.000) 0.699 6.243 ( -0.184 -0.212 0.000) 0.281 6.243 ( 0.184 -0.212 0.000) 0.281 6.502 ( -0.275 1.622 0.000) 1.645 6.502 ( 0.275 1.622 0.000) 1.645 6.516 ( -1.187 1.732 0.000) 2.100 6.516 ( 1.187 1.732 0.000) 2.100 6.590 ( -1.332 4.902 0.000) 5.080 6.590 ( 1.332 4.902 0.000) 5.080 6.602 ( -1.990 6.740 0.000) 7.027 6.602 ( 1.990 6.740 0.000) 7.027 6.954 ( -6.792 -2.142 0.000) 7.122 6.954 ( 6.792 -2.142 0.000) 7.122 6.972 ( -7.280 -1.674 0.000) 7.470 6.972 ( 7.280 -1.674 0.000) 7.470 7.319 ( -1.626 -1.229 0.000) 2.039 7.319 ( 1.626 -1.229 0.000) 2.039 7.388 ( -0.291 -2.596 0.000) 2.612 7.388 ( 0.291 -2.596 0.000) 2.612 8.261 ( -1.330 -19.646 0.000) 19.691 8.261 ( 1.330 -19.646 0.000) 19.691 8.328 ( -5.650 -19.651 0.000) 20.447 8.328 ( 5.650 -19.651 0.000) 20.447 10.156 ( -0.837 -19.503 0.000) 19.521 10.156 ( 0.837 -19.503 0.000) 19.521 10.217 ( -1.133 -16.576 0.000) 16.615 10.217 ( 1.133 -16.576 0.000) 16.615 10.336 ( -1.142 -6.254 0.000) 6.357 10.336 ( 1.142 -6.254 0.000) 6.357 10.512 ( -1.925 -7.508 0.000) 7.751 10.512 ( 1.925 -7.508 0.000) 7.751 11.111 ( -0.846 -4.096 0.000) 4.183 11.111 ( 0.846 -4.096 0.000) 4.183 11.191 ( -0.396 -4.475 0.000) 4.493 11.191 ( 0.396 -4.475 0.000) 4.493 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 18.507 0.000) 18.507 1.509 ( 0.000 10.246 0.000) 10.246 1.560 ( 0.000 4.467 0.000) 4.467 1.637 ( 0.000 9.988 0.000) 9.988 1.658 ( 0.000 6.879 0.000) 6.879 1.780 ( 0.000 -2.815 0.000) 2.815 2.034 ( 0.000 6.633 0.000) 6.633 2.127 ( 0.000 8.776 0.000) 8.776 2.200 ( 0.000 13.965 0.000) 13.965 2.206 ( 0.000 21.134 0.000) 21.134 2.367 ( 0.000 2.147 0.000) 2.147 2.401 ( 0.000 7.688 0.000) 7.688 2.446 ( 0.000 -1.450 0.000) 1.450 2.463 ( 0.000 3.151 0.000) 3.151 2.606 ( 0.000 -8.511 0.000) 8.511 2.755 ( 0.000 10.570 0.000) 10.570 2.765 ( 0.000 2.689 0.000) 2.689 2.817 ( 0.000 8.182 0.000) 8.182 2.939 ( 0.000 -13.045 0.000) 13.045 2.962 ( 0.000 -3.725 0.000) 3.725 3.054 ( 0.000 3.283 0.000) 3.283 3.097 ( 0.000 10.439 0.000) 10.439 3.119 ( 0.000 14.459 0.000) 14.459 3.143 ( 0.000 -5.373 0.000) 5.373 3.501 ( 0.000 10.041 0.000) 10.041 3.532 ( 0.000 4.902 0.000) 4.902 3.673 ( 0.000 7.861 0.000) 7.861 3.679 ( 0.000 2.453 0.000) 2.453 3.901 ( 0.000 10.417 0.000) 10.417 4.070 ( 0.000 8.009 0.000) 8.009 4.115 ( 0.000 4.799 0.000) 4.799 4.210 ( 0.000 3.142 0.000) 3.142 4.763 ( 0.000 23.061 0.000) 23.061 4.763 ( 0.000 19.933 0.000) 19.933 4.763 ( 0.000 25.226 0.000) 25.226 4.840 ( 0.000 21.546 0.000) 21.546 6.147 ( 0.000 -1.675 0.000) 1.675 6.173 ( 0.000 -2.194 0.000) 2.194 6.203 ( 0.000 -1.921 0.000) 1.921 6.256 ( 0.000 -0.304 0.000) 0.304 6.526 ( 0.000 -1.992 0.000) 1.992 6.551 ( 0.000 3.373 0.000) 3.373 6.559 ( 0.000 0.296 0.000) 0.296 6.564 ( 0.000 2.432 0.000) 2.432 6.647 ( 0.000 8.419 0.000) 8.419 6.655 ( 0.000 9.606 0.000) 9.606 6.663 ( 0.000 -0.386 0.000) 0.386 6.681 ( 0.000 -1.195 0.000) 1.195 6.834 ( 0.000 10.442 0.000) 10.442 6.887 ( 0.000 10.768 0.000) 10.768 7.101 ( 0.000 -5.067 0.000) 5.067 7.116 ( 0.000 -4.783 0.000) 4.783 7.289 ( 0.000 3.108 0.000) 3.108 7.301 ( 0.000 -2.073 0.000) 2.073 7.352 ( 0.000 -1.426 0.000) 1.426 7.355 ( 0.000 -1.085 0.000) 1.085 7.719 ( 0.000 -22.657 0.000) 22.657 7.739 ( 0.000 -28.920 0.000) 28.920 7.827 ( 0.000 -29.942 0.000) 29.942 7.911 ( 0.000 -35.047 0.000) 35.047 9.719 ( 0.000 -14.600 0.000) 14.600 9.807 ( 0.000 -14.399 0.000) 14.399 9.849 ( 0.000 -13.264 0.000) 13.264 10.047 ( 0.000 -12.915 0.000) 12.915 10.169 ( 0.000 -3.080 0.000) 3.080 10.275 ( 0.000 -5.437 0.000) 5.437 10.297 ( 0.000 -3.124 0.000) 3.124 10.490 ( 0.000 -5.364 0.000) 5.364 10.978 ( 0.000 -7.193 0.000) 7.193 11.007 ( 0.000 -8.449 0.000) 8.449 11.052 ( 0.000 -8.931 0.000) 8.931 11.062 ( 0.000 -9.945 0.000) 9.945 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.702 15.348 0.000) 15.364 1.386 ( -8.219 11.713 0.000) 14.309 1.559 ( -4.765 9.366 0.000) 10.508 1.620 ( 1.938 5.093 0.000) 5.449 1.699 ( 1.820 6.965 0.000) 7.199 1.796 ( 1.645 -0.714 0.000) 1.793 1.976 ( -4.959 8.555 0.000) 9.889 2.061 ( -6.181 13.008 0.000) 14.402 2.106 ( -7.587 17.294 0.000) 18.885 2.184 ( -1.607 10.701 0.000) 10.821 2.280 ( -7.162 1.959 0.000) 7.425 2.376 ( -10.985 -6.581 0.000) 12.805 2.420 ( 2.130 4.370 0.000) 4.862 2.517 ( 2.996 1.659 0.000) 3.424 2.519 ( -3.087 -2.427 0.000) 3.927 2.719 ( -3.222 4.378 0.000) 5.436 2.783 ( 1.314 9.351 0.000) 9.442 2.827 ( 2.053 7.046 0.000) 7.339 2.892 ( -0.741 -7.252 0.000) 7.289 2.942 ( -2.312 3.309 0.000) 4.037 3.148 ( 5.325 12.810 0.000) 13.873 3.190 ( 6.263 13.398 0.000) 14.790 3.229 ( 11.430 -4.929 0.000) 12.448 3.243 ( 7.767 -3.945 0.000) 8.712 3.491 ( -0.823 9.604 0.000) 9.639 3.540 ( 0.465 4.195 0.000) 4.221 3.706 ( 3.132 6.263 0.000) 7.002 3.718 ( 3.757 1.928 0.000) 4.223 3.920 ( 1.901 9.852 0.000) 10.034 4.078 ( 0.850 7.605 0.000) 7.653 4.105 ( -1.017 5.107 0.000) 5.207 4.206 ( -0.495 3.453 0.000) 3.488 4.749 ( -0.805 24.054 0.000) 24.068 4.756 ( -0.652 20.212 0.000) 20.222 4.771 ( 0.261 23.692 0.000) 23.694 4.832 ( -0.854 21.522 0.000) 21.539 6.158 ( 1.146 -1.750 0.000) 2.092 6.181 ( 0.827 -2.063 0.000) 2.222 6.209 ( 0.604 -1.877 0.000) 1.971 6.255 ( -0.189 -0.456 0.000) 0.493 6.526 ( -0.079 -1.912 0.000) 1.913 6.535 ( -1.420 1.457 0.000) 2.034 6.551 ( -0.743 0.247 0.000) 0.783 6.554 ( -0.718 1.204 0.000) 1.402 6.649 ( 0.927 8.831 0.000) 8.880 6.682 ( 2.088 9.138 0.000) 9.374 6.694 ( 3.263 0.273 0.000) 3.274 6.727 ( 3.926 0.533 0.000) 3.962 6.830 ( -0.311 9.626 0.000) 9.631 6.873 ( -1.412 10.341 0.000) 10.437 7.071 ( -2.843 -4.671 0.000) 5.468 7.099 ( -2.005 -4.348 0.000) 4.788 7.291 ( 0.181 2.390 0.000) 2.397 7.311 ( 0.926 -1.903 0.000) 2.117 7.349 ( -0.637 -0.987 0.000) 1.174 7.355 ( 0.251 -1.072 0.000) 1.101 7.728 ( 0.932 -23.442 0.000) 23.460 7.735 ( -0.337 -28.816 0.000) 28.818 7.814 ( -1.326 -29.900 0.000) 29.929 7.895 ( -1.614 -34.303 0.000) 34.340 9.732 ( 1.189 -14.773 0.000) 14.820 9.817 ( 1.075 -14.088 0.000) 14.129 9.839 ( -1.029 -13.527 0.000) 13.566 10.021 ( -2.377 -12.212 0.000) 12.441 10.190 ( 1.710 -3.524 0.000) 3.917 10.288 ( 1.475 -5.577 0.000) 5.769 10.291 ( -0.604 -3.149 0.000) 3.206 10.476 ( -1.496 -5.240 0.000) 5.449 10.978 ( -0.011 -7.299 0.000) 7.299 11.003 ( -0.436 -8.404 0.000) 8.416 11.050 ( -0.169 -8.899 0.000) 8.900 11.059 ( -0.344 -9.697 0.000) 9.703 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -5.298 12.922 0.000) 13.966 1.300 ( -4.939 7.692 0.000) 9.141 1.524 ( 1.871 10.281 0.000) 10.450 1.619 ( -1.480 5.432 0.000) 5.630 1.723 ( 1.111 9.967 0.000) 10.029 1.845 ( 3.322 1.959 0.000) 3.856 1.875 ( -5.802 12.110 0.000) 13.428 1.951 ( -3.833 12.891 0.000) 13.449 1.980 ( -4.799 10.574 0.000) 11.612 2.122 ( -12.191 -5.107 0.000) 13.218 2.141 ( -2.718 6.919 0.000) 7.434 2.154 ( -5.439 6.049 0.000) 8.135 2.459 ( 1.565 1.794 0.000) 2.381 2.493 ( -0.821 0.419 0.000) 0.921 2.565 ( 2.667 2.128 0.000) 3.412 2.671 ( -2.183 5.899 0.000) 6.290 2.790 ( 0.186 4.983 0.000) 4.986 2.846 ( -3.016 -5.251 0.000) 6.056 2.884 ( 2.859 5.286 0.000) 6.010 2.933 ( 0.112 5.308 0.000) 5.310 3.274 ( 7.022 12.512 0.000) 14.348 3.318 ( 6.372 11.806 0.000) 13.416 3.372 ( 4.366 2.092 0.000) 4.841 3.396 ( 5.994 -1.780 0.000) 6.252 3.472 ( -1.167 7.456 0.000) 7.546 3.538 ( -0.881 2.795 0.000) 2.931 3.779 ( 4.007 2.095 0.000) 4.521 3.797 ( 3.704 0.306 0.000) 3.717 3.968 ( 2.985 8.542 0.000) 9.049 4.075 ( -2.135 5.968 0.000) 6.339 4.104 ( 1.872 6.629 0.000) 6.888 4.187 ( -1.597 4.294 0.000) 4.582 4.736 ( -0.550 23.525 0.000) 23.532 4.742 ( -0.753 21.118 0.000) 21.131 4.775 ( 0.309 22.800 0.000) 22.802 4.810 ( -1.357 21.589 0.000) 21.631 6.187 ( 1.774 -1.759 0.000) 2.498 6.201 ( 1.165 -1.808 0.000) 2.151 6.220 ( 0.352 -1.708 0.000) 1.744 6.246 ( -0.838 -0.917 0.000) 1.243 6.510 ( -0.919 -0.524 0.000) 1.058 6.518 ( -0.797 -1.785 0.000) 1.955 6.539 ( -0.334 0.310 0.000) 0.456 6.543 ( -0.428 0.139 0.000) 0.450 6.683 ( 2.410 8.364 0.000) 8.704 6.728 ( 2.585 9.502 0.000) 9.847 6.753 ( 1.186 5.125 0.000) 5.261 6.804 ( 2.644 4.615 0.000) 5.319 6.831 ( 0.629 4.925 0.000) 4.965 6.856 ( 2.215 4.336 0.000) 4.869 7.001 ( -4.315 -3.701 0.000) 5.685 7.038 ( -4.266 -3.075 0.000) 5.258 7.297 ( 0.527 1.098 0.000) 1.218 7.324 ( -0.258 -1.090 0.000) 1.120 7.341 ( 0.466 -0.831 0.000) 0.953 7.359 ( 0.072 -0.610 0.000) 0.614 7.731 ( 0.040 -28.797 0.000) 28.797 7.750 ( 0.873 -26.308 0.000) 26.322 7.786 ( -0.917 -29.153 0.000) 29.168 7.854 ( -2.496 -32.207 0.000) 32.304 9.757 ( 1.382 -14.913 0.000) 14.977 9.813 ( -1.555 -14.017 0.000) 14.103 9.851 ( 2.518 -13.399 0.000) 13.634 9.968 ( -3.046 -12.160 0.000) 12.536 10.222 ( 1.536 -3.393 0.000) 3.725 10.274 ( -1.136 -3.163 0.000) 3.361 10.330 ( 2.725 -5.679 0.000) 6.299 10.437 ( -2.466 -5.162 0.000) 5.721 10.979 ( 0.116 -7.568 0.000) 7.569 10.993 ( -0.576 -8.227 0.000) 8.247 11.047 ( -0.138 -8.855 0.000) 8.856 11.051 ( -0.367 -9.225 0.000) 9.232 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -2.135 9.296 0.000) 9.538 1.216 ( 2.135 9.296 0.000) 9.538 1.580 ( -2.743 5.260 0.000) 5.932 1.580 ( 2.743 5.260 0.000) 5.932 1.770 ( -4.308 15.741 0.000) 16.320 1.770 ( 4.308 15.741 0.000) 16.320 1.907 ( -2.890 5.895 0.000) 6.565 1.907 ( 2.890 5.895 0.000) 6.565 1.958 ( -4.174 2.816 0.000) 5.035 1.958 ( 4.174 2.816 0.000) 5.035 2.105 ( -0.156 7.055 0.000) 7.056 2.105 ( 0.156 7.055 0.000) 7.056 2.479 ( -0.752 0.743 0.000) 1.057 2.479 ( 0.752 0.743 0.000) 1.057 2.622 ( -2.996 4.318 0.000) 5.255 2.622 ( 2.996 4.318 0.000) 5.255 2.803 ( -1.361 0.226 0.000) 1.380 2.803 ( 1.361 0.226 0.000) 1.380 2.924 ( -1.260 4.474 0.000) 4.648 2.924 ( 1.260 4.474 0.000) 4.648 3.380 ( -3.279 7.628 0.000) 8.303 3.380 ( 3.279 7.628 0.000) 8.303 3.412 ( -3.341 10.843 0.000) 11.346 3.412 ( 3.341 10.843 0.000) 11.346 3.500 ( -3.107 -0.030 0.000) 3.107 3.500 ( 3.107 -0.030 0.000) 3.107 3.830 ( -0.677 -0.527 0.000) 0.858 3.830 ( 0.677 -0.528 0.000) 0.858 4.026 ( -2.930 7.167 0.000) 7.743 4.026 ( 2.930 7.167 0.000) 7.743 4.147 ( -2.439 5.449 0.000) 5.970 4.147 ( 2.439 5.449 0.000) 5.970 4.732 ( -0.209 22.474 0.000) 22.475 4.732 ( 0.209 22.474 0.000) 22.475 4.786 ( -0.945 21.975 0.000) 21.996 4.786 ( 0.945 21.975 0.000) 21.996 6.217 ( -0.850 -1.520 0.000) 1.742 6.217 ( 0.850 -1.520 0.000) 1.742 6.223 ( -1.363 -1.571 0.000) 2.080 6.223 ( 1.363 -1.571 0.000) 2.080 6.505 ( -0.342 -1.434 0.000) 1.474 6.505 ( 0.342 -1.434 0.000) 1.474 6.537 ( -0.131 0.043 0.000) 0.138 6.537 ( 0.131 0.043 0.000) 0.138 6.731 ( -2.400 8.367 0.000) 8.704 6.731 ( 2.400 8.367 0.000) 8.704 6.777 ( -2.542 9.821 0.000) 10.145 6.777 ( 2.542 9.821 0.000) 10.145 6.911 ( -5.104 -2.116 0.000) 5.525 6.911 ( 5.104 -2.116 0.000) 5.525 6.944 ( -5.361 -1.212 0.000) 5.496 6.944 ( 5.361 -1.212 0.000) 5.496 7.310 ( -0.817 0.006 0.000) 0.817 7.310 ( 0.817 0.006 0.000) 0.817 7.355 ( -0.561 -0.593 0.000) 0.816 7.355 ( 0.561 -0.593 0.000) 0.816 7.741 ( -0.984 -29.063 0.000) 29.080 7.741 ( 0.984 -29.063 0.000) 29.080 7.806 ( -2.287 -29.239 0.000) 29.328 7.806 ( 2.287 -29.239 0.000) 29.328 9.784 ( -1.467 -14.536 0.000) 14.610 9.784 ( 1.467 -14.536 0.000) 14.610 9.907 ( -3.212 -12.745 0.000) 13.144 9.907 ( 3.212 -12.745 0.000) 13.144 10.250 ( -1.397 -3.195 0.000) 3.488 10.250 ( 1.397 -3.195 0.000) 3.488 10.385 ( -2.923 -5.412 0.000) 6.151 10.385 ( 2.923 -5.412 0.000) 6.151 10.983 ( -0.385 -7.912 0.000) 7.922 10.983 ( 0.385 -7.912 0.000) 7.922 11.046 ( -0.112 -8.923 0.000) 8.923 11.046 ( 0.112 -8.923 0.000) 8.923 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 5.210 0.000) 5.210 1.628 ( 0.000 2.476 0.000) 2.476 1.633 ( 0.000 2.394 0.000) 2.394 1.697 ( 0.000 -2.319 0.000) 2.319 1.856 ( 0.000 7.454 0.000) 7.454 1.886 ( 0.000 14.344 0.000) 14.344 2.212 ( 0.000 10.341 0.000) 10.341 2.258 ( 0.000 -11.417 0.000) 11.417 2.286 ( 0.000 6.888 0.000) 6.888 2.395 ( 0.000 1.897 0.000) 1.897 2.406 ( 0.000 -2.259 0.000) 2.259 2.447 ( 0.000 0.878 0.000) 0.878 2.511 ( 0.000 0.342 0.000) 0.342 2.575 ( 0.000 11.375 0.000) 11.375 2.603 ( 0.000 16.645 0.000) 16.645 2.635 ( 0.000 -9.917 0.000) 9.917 2.741 ( 0.000 -7.058 0.000) 7.058 2.911 ( 0.000 2.139 0.000) 2.139 2.931 ( 0.000 -1.899 0.000) 1.899 2.983 ( 0.000 6.148 0.000) 6.148 3.021 ( 0.000 -4.906 0.000) 4.906 3.152 ( 0.000 3.654 0.000) 3.654 3.398 ( 0.000 16.924 0.000) 16.924 3.428 ( 0.000 14.337 0.000) 14.337 3.612 ( 0.000 3.829 0.000) 3.829 3.708 ( 0.000 9.976 0.000) 9.976 3.718 ( 0.000 1.497 0.000) 1.497 3.830 ( 0.000 7.204 0.000) 7.204 4.128 ( 0.000 11.017 0.000) 11.017 4.215 ( 0.000 4.846 0.000) 4.846 4.226 ( 0.000 6.920 0.000) 6.920 4.273 ( 0.000 2.991 0.000) 2.991 4.977 ( 0.000 -0.911 0.000) 0.911 5.028 ( 0.000 0.671 0.000) 0.671 5.099 ( 0.000 4.225 0.000) 4.225 5.118 ( 0.000 2.778 0.000) 2.778 6.129 ( 0.000 0.106 0.000) 0.106 6.145 ( 0.000 -0.345 0.000) 0.345 6.158 ( 0.000 -2.119 0.000) 2.119 6.230 ( 0.000 -2.109 0.000) 2.109 6.454 ( 0.000 -4.432 0.000) 4.432 6.519 ( 0.000 -3.669 0.000) 3.669 6.584 ( 0.000 -0.565 0.000) 0.565 6.591 ( 0.000 -0.221 0.000) 0.221 6.676 ( 0.000 1.175 0.000) 1.175 6.677 ( 0.000 1.413 0.000) 1.413 6.807 ( 0.000 3.136 0.000) 3.136 6.845 ( 0.000 6.604 0.000) 6.604 6.973 ( 0.000 -4.595 0.000) 4.595 7.006 ( 0.000 -4.265 0.000) 4.265 7.006 ( 0.000 -9.441 0.000) 9.441 7.048 ( 0.000 9.232 0.000) 9.232 7.152 ( 0.000 -20.782 0.000) 20.782 7.208 ( 0.000 -7.506 0.000) 7.506 7.216 ( 0.000 -4.423 0.000) 4.423 7.254 ( 0.000 -11.763 0.000) 11.763 7.392 ( 0.000 -4.850 0.000) 4.850 7.403 ( 0.000 -3.203 0.000) 3.203 7.406 ( 0.000 4.675 0.000) 4.675 7.465 ( 0.000 -1.642 0.000) 1.642 9.508 ( 0.000 -6.754 0.000) 6.754 9.583 ( 0.000 -8.148 0.000) 8.148 9.650 ( 0.000 -6.739 0.000) 6.739 9.810 ( 0.000 -10.160 0.000) 10.160 10.114 ( 0.000 -2.244 0.000) 2.244 10.180 ( 0.000 -3.888 0.000) 3.888 10.248 ( 0.000 -1.556 0.000) 1.556 10.387 ( 0.000 -4.670 0.000) 4.670 10.814 ( 0.000 -8.175 0.000) 8.175 10.829 ( 0.000 -8.295 0.000) 8.295 10.860 ( 0.000 -9.217 0.000) 9.217 10.863 ( 0.000 -9.003 0.000) 9.003 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -5.069 3.379 0.000) 6.092 1.556 ( -4.722 5.225 0.000) 7.042 1.665 ( 0.731 0.322 0.000) 0.799 1.676 ( -1.763 1.126 0.000) 2.091 1.856 ( 1.362 6.229 0.000) 6.376 1.928 ( 2.985 13.303 0.000) 13.634 2.184 ( -5.927 -7.169 0.000) 9.302 2.186 ( -2.556 9.996 0.000) 10.318 2.235 ( -4.907 7.835 0.000) 9.244 2.362 ( -5.348 3.156 0.000) 6.210 2.384 ( -0.667 2.542 0.000) 2.628 2.406 ( -2.358 4.839 0.000) 5.383 2.505 ( -0.665 0.560 0.000) 0.869 2.534 ( -2.838 7.561 0.000) 8.076 2.560 ( -3.369 14.488 0.000) 14.875 2.668 ( 1.085 -7.039 0.000) 7.122 2.796 ( 3.401 -2.096 0.000) 3.995 2.910 ( -0.791 2.088 0.000) 2.233 2.966 ( 3.025 -3.397 0.000) 4.549 2.970 ( -0.224 5.086 0.000) 5.091 3.115 ( 8.707 -7.349 0.000) 11.394 3.186 ( 4.291 0.900 0.000) 4.384 3.431 ( 2.576 12.276 0.000) 12.544 3.466 ( 3.507 12.762 0.000) 13.235 3.616 ( 0.008 4.115 0.000) 4.115 3.701 ( -0.803 10.297 0.000) 10.328 3.746 ( 2.810 1.740 0.000) 3.305 3.840 ( 0.889 6.463 0.000) 6.524 4.139 ( 1.118 10.730 0.000) 10.788 4.213 ( -0.215 5.243 0.000) 5.247 4.227 ( 0.181 6.696 0.000) 6.699 4.277 ( 0.315 3.411 0.000) 3.425 4.978 ( 0.189 -0.547 0.000) 0.578 5.027 ( -0.052 1.001 0.000) 1.002 5.086 ( -1.285 3.850 0.000) 4.058 5.106 ( -1.144 2.686 0.000) 2.920 6.137 ( 0.771 -0.212 0.000) 0.799 6.154 ( 0.911 -0.367 0.000) 0.982 6.165 ( 0.716 -2.106 0.000) 2.224 6.227 ( -0.347 -2.118 0.000) 2.146 6.454 ( -0.103 -4.488 0.000) 4.489 6.516 ( -0.272 -3.287 0.000) 3.298 6.544 ( -3.266 -0.526 0.000) 3.308 6.562 ( -1.779 -0.416 0.000) 1.827 6.707 ( 3.160 0.924 0.000) 3.293 6.737 ( 4.268 0.086 0.000) 4.269 6.815 ( 0.949 3.412 0.000) 3.541 6.866 ( 2.021 5.536 0.000) 5.894 6.959 ( -1.444 -3.020 0.000) 3.348 6.998 ( -0.928 -3.731 0.000) 3.845 7.000 ( -0.741 -6.276 0.000) 6.319 7.039 ( -0.993 9.230 0.000) 9.284 7.150 ( 0.063 -20.763 0.000) 20.763 7.212 ( -0.489 -6.108 0.000) 6.128 7.213 ( 0.414 -8.849 0.000) 8.859 7.241 ( -1.231 -12.691 0.000) 12.751 7.369 ( -1.451 -3.511 0.000) 3.798 7.407 ( 0.116 3.690 0.000) 3.692 7.415 ( 0.561 -3.352 0.000) 3.399 7.451 ( -1.404 -1.646 0.000) 2.163 9.515 ( 0.732 -7.036 0.000) 7.074 9.597 ( 1.447 -8.038 0.000) 8.167 9.636 ( -1.398 -6.859 0.000) 7.000 9.795 ( -1.568 -9.711 0.000) 9.836 10.130 ( 1.580 -2.337 0.000) 2.821 10.192 ( 1.236 -3.956 0.000) 4.144 10.242 ( -0.661 -1.600 0.000) 1.731 10.375 ( -1.273 -4.537 0.000) 4.712 10.812 ( -0.172 -8.225 0.000) 8.227 10.825 ( -0.401 -8.314 0.000) 8.323 10.858 ( -0.168 -9.233 0.000) 9.235 10.861 ( -0.169 -9.023 0.000) 9.025 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -3.675 4.804 0.000) 6.048 1.462 ( -4.740 7.592 0.000) 8.950 1.649 ( -0.896 2.092 0.000) 2.276 1.663 ( -0.800 -0.142 0.000) 0.813 1.906 ( 3.716 4.245 0.000) 5.642 1.986 ( 3.000 12.316 0.000) 12.676 2.105 ( -1.055 4.235 0.000) 4.364 2.116 ( -6.229 5.267 0.000) 8.157 2.126 ( -4.448 13.398 0.000) 14.117 2.288 ( -8.150 14.617 0.000) 16.736 2.298 ( -1.241 7.623 0.000) 7.724 2.360 ( -2.235 9.343 0.000) 9.606 2.479 ( -2.181 2.094 0.000) 3.024 2.487 ( -1.143 -0.357 0.000) 1.198 2.556 ( 2.312 2.354 0.000) 3.300 2.658 ( -1.864 -4.098 0.000) 4.503 2.837 ( 1.317 2.659 0.000) 2.968 2.883 ( -1.523 2.603 0.000) 3.016 2.985 ( 1.213 2.801 0.000) 3.053 3.006 ( 0.801 -0.847 0.000) 1.165 3.293 ( 9.268 -6.591 0.000) 11.372 3.321 ( 8.333 -4.887 0.000) 9.660 3.466 ( 0.538 4.485 0.000) 4.517 3.522 ( 0.784 4.962 0.000) 5.023 3.609 ( 0.086 7.469 0.000) 7.470 3.678 ( -1.575 10.754 0.000) 10.869 3.810 ( 3.249 2.437 0.000) 4.061 3.856 ( 0.593 4.926 0.000) 4.962 4.165 ( 1.448 9.790 0.000) 9.897 4.205 ( -0.626 6.447 0.000) 6.477 4.236 ( 0.937 6.150 0.000) 6.221 4.278 ( -0.406 4.381 0.000) 4.399 4.987 ( 0.919 0.497 0.000) 1.045 5.029 ( 0.341 2.028 0.000) 2.056 5.054 ( -1.938 2.602 0.000) 3.244 5.078 ( -1.712 2.459 0.000) 2.996 6.158 ( 1.451 -0.904 0.000) 1.709 6.175 ( 1.055 -0.614 0.000) 1.221 6.181 ( 0.756 -1.896 0.000) 2.041 6.214 ( -1.027 -1.998 0.000) 2.247 6.450 ( -0.209 -4.173 0.000) 4.178 6.487 ( -2.497 -1.487 0.000) 2.907 6.513 ( 0.012 -2.526 0.000) 2.526 6.533 ( -1.196 -1.036 0.000) 1.582 6.777 ( 3.902 -0.726 0.000) 3.969 6.819 ( 4.110 -1.620 0.000) 4.418 6.844 ( 1.982 2.074 0.000) 2.869 6.903 ( -0.191 -2.377 0.000) 2.385 6.931 ( 0.269 5.786 0.000) 5.793 6.970 ( -1.795 -0.159 0.000) 1.802 6.972 ( -2.309 2.896 0.000) 3.704 7.014 ( -1.455 5.583 0.000) 5.769 7.162 ( 1.121 -18.287 0.000) 18.321 7.199 ( -0.549 -10.387 0.000) 10.401 7.212 ( -1.644 -14.945 0.000) 15.035 7.217 ( -0.248 -12.332 0.000) 12.335 7.351 ( -0.104 -0.992 0.000) 0.998 7.408 ( -0.657 1.531 0.000) 1.666 7.417 ( -1.321 -1.454 0.000) 1.965 7.421 ( 0.033 -2.519 0.000) 2.519 9.534 ( 1.305 -7.392 0.000) 7.506 9.602 ( -2.017 -7.116 0.000) 7.396 9.637 ( 2.721 -8.041 0.000) 8.489 9.753 ( -2.744 -8.958 0.000) 9.369 10.164 ( 1.796 -2.229 0.000) 2.863 10.224 ( -1.229 -1.738 0.000) 2.129 10.229 ( 2.677 -4.127 0.000) 4.919 10.339 ( -2.400 -4.301 0.000) 4.925 10.809 ( -0.101 -8.312 0.000) 8.313 10.816 ( -0.448 -8.345 0.000) 8.357 10.855 ( -0.141 -9.251 0.000) 9.252 10.857 ( -0.227 -9.099 0.000) 9.102 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -1.608 7.695 0.000) 7.861 1.396 ( 1.608 7.695 0.000) 7.861 1.646 ( -0.597 0.914 0.000) 1.092 1.646 ( 0.597 0.914 0.000) 1.092 1.995 ( -5.665 5.408 0.000) 7.831 1.995 ( 5.665 5.408 0.000) 7.831 2.048 ( -3.805 11.487 0.000) 12.101 2.048 ( 3.805 11.487 0.000) 12.101 2.152 ( -5.387 12.919 0.000) 13.997 2.152 ( 5.387 12.919 0.000) 13.997 2.310 ( -2.205 11.176 0.000) 11.391 2.310 ( 2.205 11.176 0.000) 11.391 2.468 ( -0.561 -1.064 0.000) 1.203 2.468 ( 0.561 -1.064 0.000) 1.203 2.609 ( -2.959 -1.434 0.000) 3.288 2.609 ( 2.959 -1.434 0.000) 3.288 2.858 ( -1.081 2.899 0.000) 3.094 2.858 ( 1.081 2.899 0.000) 3.094 3.004 ( -0.713 1.378 0.000) 1.552 3.004 ( 0.713 1.378 0.000) 1.552 3.434 ( -4.417 -2.730 0.000) 5.193 3.434 ( 4.417 -2.730 0.000) 5.193 3.461 ( -6.209 -3.172 0.000) 6.972 3.461 ( 6.209 -3.172 0.000) 6.972 3.640 ( -2.291 11.180 0.000) 11.413 3.640 ( 2.291 11.180 0.000) 11.413 3.853 ( -1.150 3.374 0.000) 3.564 3.853 ( 1.150 3.374 0.000) 3.564 4.189 ( -1.055 8.135 0.000) 8.203 4.189 ( 1.055 8.135 0.000) 8.203 4.260 ( -1.318 5.443 0.000) 5.601 4.260 ( 1.318 5.443 0.000) 5.601 5.014 ( -1.769 2.085 0.000) 2.734 5.014 ( 1.769 2.085 0.000) 2.734 5.048 ( -1.260 1.896 0.000) 2.277 5.048 ( 1.260 1.896 0.000) 2.277 6.187 ( -0.498 -1.534 0.000) 1.613 6.187 ( 0.498 -1.534 0.000) 1.613 6.189 ( -1.255 -1.305 0.000) 1.811 6.189 ( 1.255 -1.305 0.000) 1.811 6.454 ( -0.866 -2.959 0.000) 3.083 6.454 ( 0.866 -2.959 0.000) 3.083 6.517 ( -0.492 -1.813 0.000) 1.879 6.517 ( 0.492 -1.813 0.000) 1.879 6.848 ( -3.309 -3.829 0.000) 5.061 6.848 ( 3.309 -3.829 0.000) 5.061 6.876 ( -0.837 -1.537 0.000) 1.751 6.876 ( 0.837 -1.537 0.000) 1.751 6.934 ( -0.265 5.032 0.000) 5.039 6.934 ( 0.265 5.032 0.000) 5.039 6.979 ( -2.274 7.865 0.000) 8.187 6.979 ( 2.274 7.865 0.000) 8.187 7.184 ( -1.187 -16.714 0.000) 16.756 7.184 ( 1.187 -16.714 0.000) 16.756 7.203 ( -0.918 -13.559 0.000) 13.590 7.203 ( 0.918 -13.559 0.000) 13.590 7.370 ( -1.923 -0.289 0.000) 1.945 7.370 ( 1.923 -0.289 0.000) 1.945 7.418 ( -0.270 -1.127 0.000) 1.159 7.418 ( 0.270 -1.127 0.000) 1.159 9.565 ( -1.846 -7.365 0.000) 7.592 9.565 ( 1.846 -7.365 0.000) 7.592 9.695 ( -3.202 -8.386 0.000) 8.977 9.695 ( 3.202 -8.386 0.000) 8.977 10.197 ( -1.583 -1.969 0.000) 2.527 10.197 ( 1.583 -1.969 0.000) 2.527 10.286 ( -3.070 -4.188 0.000) 5.193 10.286 ( 3.070 -4.188 0.000) 5.193 10.810 ( -0.186 -8.355 0.000) 8.357 10.810 ( 0.186 -8.355 0.000) 8.357 10.854 ( -0.075 -9.202 0.000) 9.202 10.854 ( 0.075 -9.202 0.000) 9.202 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 1.338 0.000) 1.338 1.650 ( 0.000 0.350 0.000) 0.350 1.656 ( 0.000 -1.573 0.000) 1.573 1.659 ( 0.000 0.355 0.000) 0.355 1.931 ( 0.000 -0.390 0.000) 0.390 2.014 ( 0.000 -8.675 0.000) 8.675 2.144 ( 0.000 7.933 0.000) 7.933 2.307 ( 0.000 -1.411 0.000) 1.411 2.314 ( 0.000 -1.657 0.000) 1.657 2.385 ( 0.000 -5.349 0.000) 5.349 2.495 ( 0.000 11.019 0.000) 11.019 2.523 ( 0.000 9.093 0.000) 9.093 2.586 ( 0.000 6.069 0.000) 6.069 2.597 ( 0.000 3.574 0.000) 3.574 2.624 ( 0.000 -2.185 0.000) 2.185 2.746 ( 0.000 3.226 0.000) 3.226 2.806 ( 0.000 -7.998 0.000) 7.998 2.832 ( 0.000 -0.514 0.000) 0.514 2.921 ( 0.000 5.598 0.000) 5.598 2.997 ( 0.000 0.634 0.000) 0.634 3.057 ( 0.000 1.342 0.000) 1.342 3.155 ( 0.000 -3.393 0.000) 3.393 3.634 ( 0.000 6.417 0.000) 6.417 3.697 ( 0.000 10.625 0.000) 10.625 3.753 ( 0.000 2.639 0.000) 2.639 3.759 ( 0.000 9.531 0.000) 9.531 3.905 ( 0.000 8.860 0.000) 8.860 3.964 ( 0.000 5.593 0.000) 5.593 4.319 ( 0.000 5.951 0.000) 5.951 4.330 ( 0.000 8.451 0.000) 8.451 4.345 ( 0.000 4.650 0.000) 4.650 4.345 ( 0.000 4.607 0.000) 4.607 4.756 ( 0.000 -16.589 0.000) 16.589 4.823 ( 0.000 -16.755 0.000) 16.755 4.907 ( 0.000 -19.153 0.000) 19.153 4.921 ( 0.000 -18.724 0.000) 18.724 6.127 ( 0.000 -0.690 0.000) 0.690 6.154 ( 0.000 2.225 0.000) 2.225 6.159 ( 0.000 1.565 0.000) 1.565 6.178 ( 0.000 -2.650 0.000) 2.650 6.365 ( 0.000 -3.947 0.000) 3.947 6.422 ( 0.000 -5.526 0.000) 5.526 6.562 ( 0.000 -1.224 0.000) 1.224 6.564 ( 0.000 -1.483 0.000) 1.483 6.670 ( 0.000 -1.474 0.000) 1.474 6.698 ( 0.000 -0.012 0.000) 0.012 6.734 ( 0.000 -1.673 0.000) 1.673 6.808 ( 0.000 -3.783 0.000) 3.783 6.814 ( 0.000 -1.487 0.000) 1.487 6.876 ( 0.000 -5.689 0.000) 5.689 7.077 ( 0.000 6.778 0.000) 6.778 7.095 ( 0.000 3.835 0.000) 3.835 7.122 ( 0.000 1.556 0.000) 1.556 7.126 ( 0.000 -1.489 0.000) 1.489 7.216 ( 0.000 5.960 0.000) 5.960 7.281 ( 0.000 2.934 0.000) 2.934 7.376 ( 0.000 0.832 0.000) 0.832 7.398 ( 0.000 0.305 0.000) 0.305 7.520 ( 0.000 5.118 0.000) 5.118 7.523 ( 0.000 4.351 0.000) 4.351 9.415 ( 0.000 -2.621 0.000) 2.621 9.454 ( 0.000 -4.564 0.000) 4.564 9.556 ( 0.000 -2.627 0.000) 2.627 9.635 ( 0.000 -6.668 0.000) 6.668 10.081 ( 0.000 -0.835 0.000) 0.835 10.115 ( 0.000 -2.443 0.000) 2.443 10.233 ( 0.000 0.064 0.000) 0.064 10.303 ( 0.000 -3.410 0.000) 3.410 10.670 ( 0.000 -5.178 0.000) 5.178 10.690 ( 0.000 -4.788 0.000) 4.788 10.697 ( 0.000 -6.205 0.000) 6.205 10.710 ( 0.000 -5.581 0.000) 5.581 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -3.875 2.371 0.000) 4.543 1.620 ( -2.524 1.590 0.000) 2.983 1.658 ( -0.585 -0.733 0.000) 0.938 1.667 ( -0.515 -1.527 0.000) 1.612 1.940 ( 1.940 2.092 0.000) 2.854 2.056 ( 4.336 -3.071 0.000) 5.313 2.183 ( 3.255 7.472 0.000) 8.150 2.261 ( -3.094 0.618 0.000) 3.155 2.338 ( 0.941 -3.328 0.000) 3.459 2.377 ( -0.491 -2.409 0.000) 2.459 2.476 ( -1.965 11.612 0.000) 11.777 2.529 ( 0.253 9.023 0.000) 9.027 2.548 ( -2.599 3.857 0.000) 4.651 2.640 ( 2.312 4.352 0.000) 4.928 2.696 ( 7.211 -5.502 0.000) 9.070 2.714 ( -3.307 4.191 0.000) 5.339 2.814 ( -3.063 6.288 0.000) 6.994 2.856 ( 3.844 -7.268 0.000) 8.221 2.900 ( -0.943 0.239 0.000) 0.973 3.016 ( 3.199 -0.967 0.000) 3.342 3.022 ( -3.221 0.278 0.000) 3.233 3.173 ( 1.956 -3.208 0.000) 3.757 3.586 ( -4.007 4.870 0.000) 6.307 3.651 ( -4.643 3.734 0.000) 5.958 3.760 ( 2.697 9.459 0.000) 9.836 3.834 ( 4.098 6.278 0.000) 7.497 3.902 ( -0.353 8.957 0.000) 8.964 3.963 ( -0.069 5.298 0.000) 5.298 4.324 ( 0.471 6.064 0.000) 6.082 4.338 ( 0.777 8.500 0.000) 8.536 4.345 ( -0.044 4.688 0.000) 4.688 4.356 ( 0.942 4.853 0.000) 4.944 4.764 ( 0.779 -16.393 0.000) 16.412 4.829 ( 0.692 -16.373 0.000) 16.388 4.897 ( -1.117 -18.699 0.000) 18.733 4.915 ( -0.594 -18.093 0.000) 18.103 6.133 ( 0.607 -0.851 0.000) 1.045 6.151 ( -0.071 1.527 0.000) 1.529 6.168 ( 0.555 1.458 0.000) 1.560 6.176 ( -0.171 -2.521 0.000) 2.527 6.365 ( 0.103 -3.703 0.000) 3.705 6.427 ( 0.531 -5.132 0.000) 5.159 6.528 ( -3.070 -0.670 0.000) 3.143 6.543 ( -1.855 -1.220 0.000) 2.220 6.692 ( 1.802 -2.709 0.000) 3.253 6.714 ( 1.536 -0.722 0.000) 1.698 6.738 ( 0.416 -1.853 0.000) 1.899 6.810 ( 0.087 -3.930 0.000) 3.931 6.840 ( 2.545 -1.375 0.000) 2.893 6.886 ( 1.112 -5.217 0.000) 5.334 7.067 ( -1.375 3.790 0.000) 4.032 7.087 ( -1.071 1.364 0.000) 1.734 7.117 ( -0.422 1.438 0.000) 1.499 7.126 ( 0.622 3.817 0.000) 3.867 7.205 ( -1.070 6.217 0.000) 6.309 7.273 ( -0.961 3.197 0.000) 3.338 7.372 ( -0.164 1.298 0.000) 1.308 7.404 ( 0.578 0.100 0.000) 0.587 7.503 ( -1.824 4.260 0.000) 4.634 7.506 ( -1.572 4.283 0.000) 4.563 9.419 ( 0.485 -2.595 0.000) 2.640 9.468 ( 1.378 -4.698 0.000) 4.895 9.541 ( -1.420 -2.519 0.000) 2.892 9.626 ( -1.006 -6.563 0.000) 6.639 10.096 ( 1.496 -0.922 0.000) 1.757 10.126 ( 1.196 -2.388 0.000) 2.670 10.226 ( -0.782 0.011 0.000) 0.782 10.293 ( -1.029 -3.308 0.000) 3.465 10.668 ( -0.203 -5.173 0.000) 5.177 10.686 ( -0.458 -4.808 0.000) 4.829 10.695 ( -0.193 -6.215 0.000) 6.218 10.707 ( -0.309 -5.670 0.000) 5.678 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -1.166 4.267 0.000) 4.423 1.565 ( -3.006 2.984 0.000) 4.235 1.641 ( -0.933 -1.542 0.000) 1.803 1.644 ( -1.307 -1.852 0.000) 2.267 2.016 ( 5.557 6.522 0.000) 8.568 2.172 ( 7.493 6.839 0.000) 10.145 2.197 ( -3.525 3.227 0.000) 4.779 2.249 ( 3.779 5.694 0.000) 6.834 2.346 ( -0.398 -2.745 0.000) 2.773 2.386 ( 1.886 -0.643 0.000) 1.993 2.424 ( -3.203 11.869 0.000) 12.294 2.498 ( -2.246 3.606 0.000) 4.248 2.511 ( -2.818 8.075 0.000) 8.552 2.615 ( -6.952 7.615 0.000) 10.311 2.671 ( 1.080 5.137 0.000) 5.249 2.733 ( -3.826 9.526 0.000) 10.265 2.841 ( 6.134 -4.919 0.000) 7.863 2.889 ( -0.727 -1.248 0.000) 1.444 2.895 ( 0.784 -5.897 0.000) 5.949 2.967 ( -1.852 -4.611 0.000) 4.969 3.155 ( 10.357 -5.136 0.000) 11.561 3.239 ( 5.246 -3.740 0.000) 6.443 3.492 ( -5.966 0.341 0.000) 5.976 3.537 ( -7.432 -1.075 0.000) 7.509 3.813 ( 2.693 9.765 0.000) 10.130 3.888 ( -1.130 9.222 0.000) 9.291 3.902 ( 2.895 5.052 0.000) 5.823 3.959 ( -0.418 4.671 0.000) 4.690 4.334 ( 0.471 6.223 0.000) 6.240 4.342 ( -0.094 5.873 0.000) 5.874 4.359 ( 1.152 7.391 0.000) 7.480 4.373 ( 0.669 5.555 0.000) 5.595 4.787 ( 1.636 -16.187 0.000) 16.270 4.847 ( 0.981 -15.758 0.000) 15.789 4.867 ( -1.735 -17.563 0.000) 17.649 4.899 ( -1.090 -16.709 0.000) 16.744 6.148 ( 0.944 -1.102 0.000) 1.451 6.153 ( 0.283 0.428 0.000) 0.514 6.171 ( -0.339 -1.967 0.000) 1.996 6.175 ( 0.073 0.329 0.000) 0.337 6.374 ( 0.996 -2.628 0.000) 2.811 6.442 ( 1.014 -4.225 0.000) 4.345 6.464 ( -3.374 -0.483 0.000) 3.409 6.503 ( -2.150 -1.816 0.000) 2.814 6.725 ( 1.495 -3.070 0.000) 3.414 6.746 ( 0.307 -2.318 0.000) 2.338 6.750 ( 2.093 -2.414 0.000) 3.195 6.807 ( -0.547 -4.039 0.000) 4.076 6.899 ( 3.316 -1.431 0.000) 3.612 6.920 ( 2.594 -4.057 0.000) 4.815 7.023 ( -3.059 -0.085 0.000) 3.060 7.047 ( -2.915 -1.642 0.000) 3.346 7.123 ( 0.907 5.734 0.000) 5.806 7.150 ( 1.943 5.521 0.000) 5.853 7.179 ( -1.633 6.662 0.000) 6.859 7.243 ( -2.125 4.106 0.000) 4.623 7.378 ( 0.878 1.938 0.000) 2.127 7.418 ( 0.853 0.253 0.000) 0.890 7.457 ( -2.739 3.257 0.000) 4.255 7.471 ( -1.933 2.932 0.000) 3.512 9.436 ( 1.268 -2.456 0.000) 2.764 9.504 ( 2.288 -5.135 0.000) 5.621 9.506 ( -2.089 -2.345 0.000) 3.140 9.596 ( -2.062 -6.233 0.000) 6.565 10.132 ( 2.039 -0.893 0.000) 2.226 10.162 ( 2.500 -2.436 0.000) 3.490 10.204 ( -1.503 -0.186 0.000) 1.514 10.263 ( -2.110 -3.051 0.000) 3.709 10.665 ( -0.078 -5.136 0.000) 5.137 10.675 ( -0.558 -4.891 0.000) 4.923 10.691 ( -0.100 -6.195 0.000) 6.195 10.699 ( -0.434 -5.872 0.000) 5.888 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -1.730 4.215 0.000) 4.556 1.517 ( 1.730 4.215 0.000) 4.556 1.631 ( -0.008 -1.869 0.000) 1.869 1.631 ( 0.008 -1.869 0.000) 1.869 2.121 ( -4.793 6.542 0.000) 8.110 2.121 ( 4.793 6.542 0.000) 8.110 2.298 ( -4.701 9.732 0.000) 10.808 2.298 ( 4.701 9.732 0.000) 10.808 2.348 ( -6.019 4.182 0.000) 7.329 2.348 ( 6.019 4.182 0.000) 7.329 2.441 ( -3.004 1.341 0.000) 3.289 2.441 ( 3.004 1.341 0.000) 3.290 2.495 ( -3.643 7.833 0.000) 8.639 2.495 ( 3.643 7.833 0.000) 8.639 2.689 ( -1.154 7.586 0.000) 7.673 2.689 ( 1.154 7.586 0.000) 7.673 2.880 ( -0.164 -0.800 0.000) 0.816 2.880 ( 0.164 -0.800 0.000) 0.816 2.937 ( -2.132 -7.841 0.000) 8.126 2.937 ( 2.132 -7.841 0.000) 8.126 3.354 ( -9.032 -3.528 0.000) 9.697 3.354 ( 9.032 -3.528 0.000) 9.697 3.372 ( -8.821 -4.373 0.000) 9.845 3.372 ( 8.821 -4.373 0.000) 9.845 3.858 ( -1.996 9.528 0.000) 9.735 3.858 ( 1.996 9.528 0.000) 9.735 3.943 ( -1.433 4.408 0.000) 4.635 3.943 ( 1.433 4.408 0.000) 4.635 4.340 ( -0.165 6.162 0.000) 6.164 4.340 ( 0.165 6.162 0.000) 6.164 4.376 ( -0.419 6.603 0.000) 6.616 4.376 ( 0.419 6.603 0.000) 6.616 4.824 ( -2.159 -16.551 0.000) 16.691 4.824 ( 2.159 -16.551 0.000) 16.691 4.875 ( -1.339 -15.721 0.000) 15.777 4.875 ( 1.339 -15.721 0.000) 15.777 6.160 ( -0.190 -0.873 0.000) 0.894 6.160 ( 0.190 -0.873 0.000) 0.894 6.169 ( -0.467 -0.839 0.000) 0.960 6.169 ( 0.467 -0.839 0.000) 0.960 6.407 ( -2.460 -1.217 0.000) 2.745 6.407 ( 2.460 -1.217 0.000) 2.745 6.466 ( -1.601 -3.022 0.000) 3.420 6.466 ( 1.601 -3.022 0.000) 3.420 6.745 ( -0.528 -2.795 0.000) 2.844 6.745 ( 0.528 -2.795 0.000) 2.844 6.786 ( -1.594 -3.617 0.000) 3.953 6.786 ( 1.594 -3.617 0.000) 3.953 6.960 ( -3.265 -1.467 0.000) 3.579 6.960 ( 3.265 -1.467 0.000) 3.579 6.983 ( -3.631 -2.617 0.000) 4.476 6.983 ( 3.631 -2.617 0.000) 4.476 7.147 ( -1.564 6.682 0.000) 6.863 7.147 ( 1.564 6.682 0.000) 6.863 7.196 ( -2.667 5.233 0.000) 5.873 7.196 ( 2.667 5.233 0.000) 5.873 7.408 ( -2.222 2.512 0.000) 3.354 7.408 ( 2.222 2.512 0.000) 3.354 7.439 ( -1.393 1.221 0.000) 1.852 7.439 ( 1.393 1.221 0.000) 1.852 9.467 ( -1.955 -2.319 0.000) 3.033 9.467 ( 1.955 -2.319 0.000) 3.033 9.551 ( -2.568 -5.716 0.000) 6.266 9.551 ( 2.568 -5.716 0.000) 6.266 10.170 ( -1.953 -0.546 0.000) 2.028 10.170 ( 1.953 -0.546 0.000) 2.028 10.215 ( -2.853 -2.723 0.000) 3.944 10.215 ( 2.853 -2.723 0.000) 3.944 10.667 ( -0.287 -5.028 0.000) 5.036 10.667 ( 0.287 -5.028 0.000) 5.036 10.692 ( -0.237 -6.075 0.000) 6.080 10.692 ( 0.237 -6.075 0.000) 6.080 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 -0.444 0.000) 0.444 1.635 ( 0.000 0.444 0.000) 0.444 1.657 ( 0.000 -0.360 0.000) 0.360 1.657 ( 0.000 0.360 0.000) 0.360 1.911 ( 0.000 -0.795 0.000) 0.795 1.911 ( 0.000 0.795 0.000) 0.795 2.276 ( 0.000 -5.529 0.000) 5.529 2.276 ( 0.000 5.529 0.000) 5.529 2.290 ( 0.000 -0.221 0.000) 0.221 2.290 ( 0.000 0.221 0.000) 0.221 2.644 ( 0.000 -3.820 0.000) 3.820 2.644 ( 0.000 3.820 0.000) 3.820 2.681 ( 0.000 -2.052 0.000) 2.052 2.681 ( 0.000 2.052 0.000) 2.052 2.686 ( 0.000 -1.965 0.000) 1.965 2.686 ( 0.000 1.965 0.000) 1.965 2.716 ( 0.000 -3.043 0.000) 3.043 2.716 ( 0.000 3.043 0.000) 3.043 3.039 ( 0.000 -3.319 0.000) 3.319 3.039 ( 0.000 3.319 0.000) 3.319 3.050 ( 0.000 -5.108 0.000) 5.108 3.050 ( 0.000 5.108 0.000) 5.108 3.738 ( 0.000 -2.726 0.000) 2.726 3.738 ( 0.000 2.726 0.000) 2.726 3.867 ( 0.000 -1.665 0.000) 1.665 3.867 ( 0.000 1.665 0.000) 1.665 4.024 ( 0.000 -1.205 0.000) 1.205 4.024 ( 0.000 1.205 0.000) 1.205 4.426 ( 0.000 -3.315 0.000) 3.315 4.426 ( 0.000 3.315 0.000) 3.315 4.502 ( 0.000 -9.251 0.000) 9.251 4.502 ( 0.000 9.251 0.000) 9.251 4.521 ( 0.000 -12.461 0.000) 12.461 4.521 ( 0.000 12.461 0.000) 12.461 4.577 ( 0.000 -8.697 0.000) 8.697 4.577 ( 0.000 8.697 0.000) 8.697 6.134 ( 0.000 -1.379 0.000) 1.379 6.134 ( 0.000 1.379 0.000) 1.379 6.189 ( 0.000 -0.209 0.000) 0.209 6.189 ( 0.000 0.209 0.000) 0.209 6.330 ( 0.000 -1.925 0.000) 1.925 6.330 ( 0.000 1.925 0.000) 1.925 6.548 ( 0.000 -0.028 0.000) 0.028 6.548 ( 0.000 0.028 0.000) 0.028 6.676 ( 0.000 -1.437 0.000) 1.437 6.676 ( 0.000 1.437 0.000) 1.437 6.753 ( 0.000 -2.130 0.000) 2.130 6.753 ( 0.000 2.130 0.000) 2.130 6.825 ( 0.000 -1.120 0.000) 1.120 6.825 ( 0.000 1.120 0.000) 1.120 7.091 ( 0.000 -0.129 0.000) 0.129 7.091 ( 0.000 0.129 0.000) 0.129 7.186 ( 0.000 -0.657 0.000) 0.657 7.186 ( 0.000 0.657 0.000) 0.657 7.293 ( 0.000 -1.635 0.000) 1.635 7.293 ( 0.000 1.635 0.000) 1.635 7.395 ( 0.000 -0.666 0.000) 0.666 7.395 ( 0.000 0.666 0.000) 0.666 7.578 ( 0.000 -0.077 0.000) 0.077 7.578 ( 0.000 0.077 0.000) 0.077 9.397 ( 0.000 -0.943 0.000) 0.943 9.397 ( 0.000 0.943 0.000) 0.943 9.546 ( 0.000 -1.890 0.000) 1.890 9.546 ( 0.000 1.890 0.000) 1.890 10.081 ( 0.000 -0.832 0.000) 0.832 10.081 ( 0.000 0.832 0.000) 0.832 10.251 ( 0.000 -1.661 0.000) 1.661 10.251 ( 0.000 1.661 0.000) 1.661 10.622 ( 0.000 -0.719 0.000) 0.719 10.622 ( 0.000 0.719 0.000) 0.719 10.645 ( 0.000 -0.522 0.000) 0.522 10.645 ( 0.000 0.522 0.000) 0.522 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -1.622 -3.016 0.000) 3.424 1.618 ( -1.622 3.016 0.000) 3.424 1.641 ( -1.491 -0.838 0.000) 1.710 1.641 ( -1.491 0.838 0.000) 1.710 1.986 ( 7.561 -3.123 0.000) 8.180 1.986 ( 7.561 3.123 0.000) 8.180 2.282 ( -0.766 -1.882 0.000) 2.032 2.282 ( -0.766 1.882 0.000) 2.032 2.302 ( 2.171 -4.790 0.000) 5.259 2.302 ( 2.171 4.790 0.000) 5.259 2.628 ( -0.633 -2.645 0.000) 2.719 2.628 ( -0.633 2.645 0.000) 2.719 2.654 ( -2.462 -5.253 0.000) 5.801 2.654 ( -2.462 5.253 0.000) 5.801 2.726 ( 3.921 -4.261 0.000) 5.791 2.726 ( 3.921 4.261 0.000) 5.791 2.747 ( 2.089 -7.049 0.000) 7.352 2.747 ( 2.089 7.049 0.000) 7.352 2.991 ( -4.935 -3.553 0.000) 6.080 2.991 ( -4.935 3.553 0.000) 6.080 3.070 ( 2.290 -5.463 0.000) 5.923 3.070 ( 2.290 5.463 0.000) 5.923 3.667 ( -6.414 -2.026 0.000) 6.726 3.667 ( -6.414 2.026 0.000) 6.726 3.902 ( 2.653 -2.060 0.000) 3.359 3.902 ( 2.653 2.060 0.000) 3.359 4.021 ( -0.339 -1.184 0.000) 1.231 4.021 ( -0.339 1.184 0.000) 1.231 4.436 ( 0.937 -4.184 0.000) 4.288 4.436 ( 0.937 4.184 0.000) 4.288 4.508 ( 0.233 -1.884 0.000) 1.899 4.508 ( 0.233 1.884 0.000) 1.899 4.528 ( 0.918 -3.573 0.000) 3.689 4.528 ( 0.918 3.573 0.000) 3.689 4.582 ( 0.373 -8.739 0.000) 8.746 4.582 ( 0.373 8.739 0.000) 8.746 6.136 ( 0.210 -1.177 0.000) 1.196 6.136 ( 0.210 1.177 0.000) 1.196 6.183 ( -0.531 -0.822 0.000) 0.978 6.183 ( -0.531 0.822 0.000) 0.978 6.340 ( 0.998 -2.152 0.000) 2.372 6.340 ( 0.998 2.152 0.000) 2.372 6.524 ( -2.278 -0.422 0.000) 2.317 6.524 ( -2.278 0.422 0.000) 2.317 6.688 ( 1.134 -1.280 0.000) 1.710 6.688 ( 1.134 1.280 0.000) 1.710 6.754 ( 0.106 -2.043 0.000) 2.045 6.754 ( 0.106 2.043 0.000) 2.045 6.843 ( 1.827 -0.722 0.000) 1.965 6.843 ( 1.827 0.722 0.000) 1.965 7.072 ( -1.970 -0.300 0.000) 1.993 7.072 ( -1.970 0.300 0.000) 1.993 7.192 ( 0.655 -0.623 0.000) 0.904 7.192 ( 0.655 0.623 0.000) 0.904 7.287 ( -0.695 -1.707 0.000) 1.843 7.287 ( -0.695 1.707 0.000) 1.843 7.397 ( 0.335 -0.895 0.000) 0.955 7.397 ( 0.335 0.895 0.000) 0.955 7.556 ( -2.196 -0.159 0.000) 2.202 7.556 ( -2.196 0.159 0.000) 2.202 9.406 ( 0.878 -1.267 0.000) 1.541 9.406 ( 0.878 1.267 0.000) 1.541 9.536 ( -1.099 -2.085 0.000) 2.357 9.536 ( -1.099 2.085 0.000) 2.357 10.094 ( 1.336 -0.724 0.000) 1.520 10.094 ( 1.336 0.724 0.000) 1.520 10.242 ( -0.884 -1.622 0.000) 1.847 10.242 ( -0.884 1.622 0.000) 1.847 10.620 ( -0.191 -0.720 0.000) 0.745 10.620 ( -0.191 0.720 0.000) 0.745 10.641 ( -0.449 -0.566 0.000) 0.722 10.641 ( -0.449 0.566 0.000) 0.722 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -1.095 -3.396 0.000) 3.568 1.588 ( -1.095 3.396 0.000) 3.568 1.608 ( -1.767 -1.682 0.000) 2.440 1.608 ( -1.767 1.682 0.000) 2.440 2.160 ( 8.810 -6.500 0.000) 10.948 2.160 ( 8.810 6.500 0.000) 10.948 2.266 ( -0.730 -3.771 0.000) 3.841 2.266 ( -0.730 3.771 0.000) 3.841 2.349 ( 3.585 -3.548 0.000) 5.044 2.349 ( 3.585 3.548 0.000) 5.044 2.594 ( -4.212 -3.781 0.000) 5.660 2.594 ( -4.212 3.781 0.000) 5.660 2.636 ( 1.618 -8.714 0.000) 8.863 2.636 ( 1.618 8.714 0.000) 8.863 2.775 ( -0.340 -9.537 0.000) 9.543 2.775 ( -0.340 9.537 0.000) 9.543 2.803 ( 3.279 -4.745 0.000) 5.768 2.803 ( 3.279 4.745 0.000) 5.768 2.873 ( -5.858 -2.471 0.000) 6.358 2.873 ( -5.858 2.471 0.000) 6.358 3.151 ( 6.660 -3.918 0.000) 7.727 3.151 ( 6.660 3.918 0.000) 7.727 3.513 ( -9.522 -1.331 0.000) 9.615 3.513 ( -9.522 1.331 0.000) 9.615 3.950 ( 2.275 -2.038 0.000) 3.054 3.950 ( 2.275 2.038 0.000) 3.054 4.010 ( -0.865 -1.296 0.000) 1.558 4.010 ( -0.865 1.296 0.000) 1.558 4.459 ( 1.439 -5.953 0.000) 6.124 4.459 ( 1.439 5.953 0.000) 6.124 4.504 ( -0.601 -7.791 0.000) 7.814 4.504 ( -0.601 7.791 0.000) 7.814 4.554 ( 1.576 -6.199 0.000) 6.396 4.554 ( 1.576 6.199 0.000) 6.396 4.587 ( 0.044 -8.620 0.000) 8.620 4.587 ( 0.044 8.620 0.000) 8.620 6.143 ( 0.506 -0.633 0.000) 0.810 6.143 ( 0.506 0.633 0.000) 0.810 6.170 ( -0.803 -0.875 0.000) 1.188 6.170 ( -0.803 0.875 0.000) 1.188 6.368 ( 1.941 -2.184 0.000) 2.922 6.368 ( 1.941 2.184 0.000) 2.922 6.470 ( -3.134 -1.090 0.000) 3.318 6.470 ( -3.134 1.090 0.000) 3.318 6.715 ( 1.562 -1.069 0.000) 1.893 6.715 ( 1.562 1.069 0.000) 1.893 6.754 ( -0.265 -1.735 0.000) 1.755 6.754 ( -0.265 1.735 0.000) 1.755 6.890 ( 2.992 -0.186 0.000) 2.998 6.890 ( 2.992 0.186 0.000) 2.998 7.020 ( -3.283 -0.598 0.000) 3.337 7.020 ( -3.283 0.598 0.000) 3.337 7.211 ( 1.306 -0.859 0.000) 1.563 7.211 ( 1.306 0.859 0.000) 1.563 7.268 ( -1.288 -1.724 0.000) 2.152 7.268 ( -1.288 1.724 0.000) 2.152 7.411 ( 1.213 -1.044 0.000) 1.601 7.411 ( 1.213 1.044 0.000) 1.601 7.502 ( -3.147 -0.397 0.000) 3.172 7.502 ( -3.147 0.397 0.000) 3.172 9.430 ( 1.673 -1.836 0.000) 2.483 9.430 ( 1.673 1.836 0.000) 2.483 9.506 ( -1.908 -2.323 0.000) 3.006 9.506 ( -1.909 2.323 0.000) 3.006 10.130 ( 2.274 -0.704 0.000) 2.380 10.130 ( 2.274 0.704 0.000) 2.380 10.217 ( -1.799 -1.451 0.000) 2.312 10.217 ( -1.799 1.451 0.000) 2.312 10.617 ( -0.041 -0.707 0.000) 0.708 10.617 ( -0.041 0.707 0.000) 0.708 10.630 ( -0.602 -0.639 0.000) 0.878 10.630 ( -0.602 0.639 0.000) 0.878 ======================= Grid point 48 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.615 -2.654 0.000) 2.724 1.583 ( 0.615 -2.654 0.000) 2.724 1.583 ( -0.615 2.654 0.000) 2.724 1.583 ( 0.615 2.654 0.000) 2.724 2.250 ( -1.453 -5.837 0.000) 6.015 2.250 ( 1.453 -5.837 0.000) 6.015 2.250 ( -1.453 5.837 0.000) 6.015 2.250 ( 1.453 5.837 0.000) 6.015 2.476 ( -8.119 -1.771 0.000) 8.310 2.476 ( -8.119 1.771 0.000) 8.310 2.476 ( 8.119 -1.771 0.000) 8.310 2.476 ( 8.119 1.771 0.000) 8.310 2.697 ( -4.930 -11.549 0.000) 12.558 2.697 ( 4.930 -11.549 0.000) 12.558 2.697 ( -4.930 11.549 0.000) 12.558 2.697 ( 4.930 11.549 0.000) 12.558 2.835 ( -0.363 -3.678 0.000) 3.696 2.835 ( 0.363 -3.678 0.000) 3.696 2.835 ( -0.363 3.678 0.000) 3.696 2.835 ( 0.363 3.678 0.000) 3.696 3.319 ( -10.266 -0.579 0.000) 10.282 3.319 ( -10.266 0.579 0.000) 10.282 3.319 ( 10.266 -0.579 0.000) 10.282 3.319 ( 10.266 0.579 0.000) 10.282 3.987 ( -1.566 -1.680 0.000) 2.297 3.987 ( 1.566 -1.680 0.000) 2.297 3.987 ( -1.566 1.680 0.000) 2.297 3.987 ( 1.566 1.680 0.000) 2.297 4.486 ( -1.247 -7.616 0.000) 7.717 4.486 ( 1.247 -7.616 0.000) 7.717 4.486 ( -1.247 7.616 0.000) 7.717 4.486 ( 1.247 7.616 0.000) 7.717 4.579 ( -0.895 -8.022 0.000) 8.072 4.579 ( 0.895 -8.022 0.000) 8.072 4.579 ( -0.895 8.022 0.000) 8.072 4.579 ( 0.895 8.022 0.000) 8.072 6.155 ( -0.764 -0.376 0.000) 0.851 6.155 ( -0.764 0.376 0.000) 0.851 6.155 ( 0.764 -0.376 0.000) 0.851 6.155 ( 0.764 0.376 0.000) 0.851 6.413 ( -2.778 -1.739 0.000) 3.277 6.413 ( 2.778 -1.739 0.000) 3.277 6.413 ( -2.778 1.739 0.000) 3.277 6.413 ( 2.778 1.739 0.000) 3.277 6.741 ( -1.065 -1.270 0.000) 1.658 6.741 ( 1.065 -1.270 0.000) 1.658 6.741 ( -1.065 1.270 0.000) 1.658 6.741 ( 1.065 1.270 0.000) 1.658 6.953 ( -3.567 -0.608 0.000) 3.619 6.953 ( -3.567 0.608 0.000) 3.619 6.953 ( 3.567 -0.608 0.000) 3.619 6.953 ( 3.567 0.608 0.000) 3.619 7.240 ( -1.588 -1.392 0.000) 2.111 7.240 ( 1.588 -1.392 0.000) 2.111 7.240 ( -1.588 1.392 0.000) 2.111 7.240 ( 1.588 1.392 0.000) 2.111 7.446 ( -2.501 -0.787 0.000) 2.622 7.446 ( -2.501 0.787 0.000) 2.622 7.446 ( 2.501 -0.787 0.000) 2.622 7.446 ( 2.501 0.787 0.000) 2.622 9.467 ( -2.110 -2.246 0.000) 3.082 9.467 ( 2.110 -2.246 0.000) 3.082 9.467 ( -2.110 2.246 0.000) 3.082 9.467 ( 2.110 2.246 0.000) 3.082 10.176 ( -2.418 -1.084 0.000) 2.650 10.176 ( -2.418 1.084 0.000) 2.650 10.176 ( 2.418 -1.084 0.000) 2.650 10.176 ( 2.418 1.084 0.000) 2.650 10.620 ( -0.360 -0.683 0.000) 0.772 10.620 ( 0.360 -0.683 0.000) 0.772 10.620 ( -0.360 0.683 0.000) 0.772 10.620 ( 0.360 0.683 0.000) 0.772 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 0.000 22.873) 22.873 0.479 ( 0.000 0.000 23.140) 23.140 0.888 ( 0.000 0.000 8.236) 8.236 0.912 ( 0.000 0.000 -21.623) 21.623 0.923 ( 0.000 0.000 17.102) 17.102 1.447 ( 0.000 0.000 6.756) 6.756 1.592 ( 0.000 0.000 -15.151) 15.151 1.680 ( 0.000 0.000 13.980) 13.980 1.721 ( 0.000 0.000 -25.978) 25.978 1.824 ( 0.000 0.000 9.117) 9.117 1.878 ( 0.000 0.000 -5.501) 5.501 1.957 ( 0.000 0.000 -3.931) 3.931 2.155 ( 0.000 0.000 1.723) 1.723 2.219 ( 0.000 0.000 -4.281) 4.281 2.285 ( 0.000 0.000 4.750) 4.750 2.400 ( 0.000 0.000 -6.291) 6.291 2.680 ( 0.000 0.000 4.479) 4.479 2.794 ( 0.000 0.000 -5.683) 5.683 3.006 ( 0.000 0.000 8.525) 8.525 3.011 ( 0.000 0.000 2.385) 2.385 3.053 ( 0.000 0.000 -1.504) 1.504 3.076 ( 0.000 0.000 -0.439) 0.439 3.171 ( 0.000 0.000 -0.300) 0.300 3.196 ( 0.000 0.000 -1.272) 1.272 3.285 ( 0.000 0.000 1.007) 1.007 3.315 ( 0.000 0.000 -1.739) 1.739 3.387 ( 0.000 0.000 3.667) 3.667 3.463 ( 0.000 0.000 -3.524) 3.524 3.519 ( 0.000 0.000 1.734) 1.734 3.552 ( 0.000 0.000 -1.278) 1.278 3.567 ( 0.000 0.000 0.445) 0.445 3.572 ( 0.000 0.000 -0.230) 0.230 3.727 ( 0.000 0.000 2.880) 2.880 3.778 ( 0.000 0.000 -1.891) 1.891 4.249 ( 0.000 0.000 1.791) 1.791 4.287 ( 0.000 0.000 -1.653) 1.653 6.157 ( 0.000 0.000 0.617) 0.617 6.171 ( 0.000 0.000 -0.640) 0.640 6.173 ( 0.000 0.000 0.954) 0.954 6.194 ( 0.000 0.000 -0.948) 0.948 6.412 ( 0.000 0.000 0.227) 0.227 6.417 ( 0.000 0.000 -0.282) 0.282 6.420 ( 0.000 0.000 1.027) 1.027 6.444 ( 0.000 0.000 1.905) 1.905 6.446 ( 0.000 0.000 -1.238) 1.238 6.472 ( 0.000 0.000 0.514) 0.514 6.482 ( 0.000 0.000 -0.437) 0.437 6.487 ( 0.000 0.000 -2.113) 2.113 6.738 ( 0.000 0.000 1.561) 1.561 6.768 ( 0.000 0.000 -1.212) 1.212 7.297 ( 0.000 0.000 0.315) 0.315 7.306 ( 0.000 0.000 -0.429) 0.429 7.396 ( 0.000 0.000 1.601) 1.601 7.428 ( 0.000 0.000 -1.447) 1.447 7.476 ( 0.000 0.000 2.442) 2.442 7.527 ( 0.000 0.000 -2.130) 2.130 8.391 ( 0.000 0.000 2.023) 2.023 8.467 ( 0.000 0.000 -5.611) 5.611 8.836 ( 0.000 0.000 8.308) 8.308 8.974 ( 0.000 0.000 -4.937) 4.937 10.351 ( 0.000 0.000 2.043) 2.043 10.403 ( 0.000 0.000 -2.871) 2.871 10.661 ( 0.000 0.000 3.802) 3.802 10.744 ( 0.000 0.000 -4.095) 4.095 10.879 ( 0.000 0.000 1.343) 1.343 10.897 ( 0.000 0.000 -0.602) 0.602 10.926 ( 0.000 0.000 1.359) 1.359 10.953 ( 0.000 0.000 -1.055) 1.055 11.040 ( 0.000 0.000 1.346) 1.346 11.072 ( 0.000 0.000 -1.655) 1.655 11.121 ( 0.000 0.000 0.245) 0.245 11.124 ( 0.000 0.000 0.069) 0.069 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 2.030 0.000 16.873) 16.995 0.687 ( 18.853 0.000 14.537) 23.806 0.898 ( -5.677 0.000 -18.987) 19.817 1.026 ( 10.602 0.000 -18.091) 20.969 1.129 ( 17.194 0.000 35.146) 39.126 1.373 ( -0.096 0.000 6.577) 6.577 1.504 ( -3.640 0.000 -5.856) 6.895 1.683 ( 0.022 0.000 12.047) 12.047 1.793 ( 6.991 0.000 -27.048) 27.936 1.850 ( -3.030 0.000 -4.632) 5.535 1.906 ( 3.235 0.000 5.472) 6.356 2.021 ( 3.779 0.000 -4.523) 5.894 2.177 ( 2.668 0.000 2.524) 3.673 2.205 ( -6.682 0.000 8.441) 10.766 2.255 ( 3.798 0.000 -4.566) 5.939 2.381 ( -2.111 0.000 -8.833) 9.082 2.683 ( 1.298 0.000 2.294) 2.636 2.777 ( -0.614 0.000 -6.265) 6.295 2.910 ( -9.019 0.000 1.972) 9.232 2.946 ( -9.537 0.000 -1.357) 9.633 2.965 ( -3.792 0.000 7.753) 8.631 3.062 ( -1.991 0.000 -1.561) 2.530 3.185 ( 2.528 0.000 6.449) 6.926 3.248 ( 0.256 0.000 -0.987) 1.019 3.337 ( 4.130 0.000 1.375) 4.353 3.372 ( -1.234 0.000 -1.338) 1.820 3.372 ( 4.234 0.000 -1.911) 4.646 3.431 ( -2.171 0.000 -5.734) 6.131 3.517 ( -0.211 0.000 1.723) 1.736 3.549 ( -0.334 0.000 -1.216) 1.261 3.632 ( 6.063 0.000 2.416) 6.526 3.660 ( 7.037 0.000 -1.007) 7.109 3.740 ( 2.409 0.000 2.861) 3.741 3.797 ( 2.028 0.000 -2.253) 3.032 4.124 ( -8.506 0.000 7.184) 11.134 4.196 ( -4.899 0.000 -0.908) 4.982 6.161 ( 0.401 0.000 0.620) 0.738 6.174 ( 0.313 0.000 -0.200) 0.372 6.177 ( 0.396 0.000 0.419) 0.576 6.195 ( 0.117 0.000 -0.854) 0.862 6.420 ( 0.837 0.000 0.300) 0.890 6.427 ( 0.954 0.000 -0.344) 1.014 6.441 ( 0.034 0.000 1.514) 1.514 6.462 ( 2.146 0.000 0.742) 2.270 6.471 ( 0.686 0.000 -0.411) 0.799 6.474 ( 0.122 0.000 0.410) 0.428 6.482 ( -0.078 0.000 -0.346) 0.355 6.492 ( 3.484 0.000 -1.754) 3.900 6.760 ( 2.861 0.000 1.314) 3.149 6.789 ( 2.312 0.000 -1.473) 2.741 7.265 ( -3.373 0.000 0.930) 3.499 7.279 ( -3.449 0.000 -0.211) 3.455 7.394 ( 0.253 0.000 0.816) 0.854 7.427 ( -0.015 0.000 -1.833) 1.833 7.465 ( -1.432 0.000 1.584) 2.136 7.479 ( -1.879 0.000 0.701) 2.005 8.426 ( 3.688 0.000 1.693) 4.058 8.495 ( 2.095 0.000 -5.318) 5.716 8.802 ( -3.450 0.000 6.960) 7.768 8.925 ( -4.278 0.000 -4.999) 6.579 10.367 ( 1.024 0.000 1.502) 1.818 10.407 ( 0.467 0.000 -2.124) 2.175 10.584 ( -3.616 0.000 8.171) 8.935 10.714 ( -4.906 0.000 -4.095) 6.391 10.854 ( 0.627 0.000 0.219) 0.664 10.876 ( -0.958 0.000 -1.663) 1.919 10.957 ( 0.192 0.000 1.497) 1.510 10.994 ( 1.777 0.000 -2.300) 2.907 11.042 ( 0.233 0.000 1.181) 1.204 11.070 ( -0.243 0.000 -1.338) 1.360 11.126 ( 0.517 0.000 0.174) 0.546 11.129 ( 0.508 0.000 -0.012) 0.508 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -3.805 0.000 -2.255) 4.423 0.665 ( -14.726 0.000 -13.793) 20.177 1.055 ( 18.028 0.000 7.279) 19.442 1.243 ( 10.130 0.000 -10.625) 14.680 1.286 ( 4.144 0.000 17.678) 18.157 1.471 ( 1.978 0.000 -3.578) 4.089 1.666 ( 16.580 0.000 6.006) 17.634 1.666 ( -1.916 0.000 6.629) 6.900 1.762 ( -5.977 0.000 -2.940) 6.661 1.903 ( 0.526 0.000 -1.838) 1.912 1.935 ( 1.352 0.000 6.035) 6.184 2.026 ( -0.443 0.000 -3.476) 3.504 2.168 ( 5.212 0.000 1.644) 5.465 2.272 ( 7.563 0.000 3.709) 8.424 2.348 ( 0.158 0.000 -13.094) 13.095 2.361 ( 7.208 0.000 -4.371) 8.429 2.704 ( -12.132 0.000 1.870) 12.275 2.706 ( -1.672 0.000 0.124) 1.677 2.739 ( -11.345 0.000 -1.357) 11.426 2.777 ( -1.427 0.000 -6.148) 6.312 2.877 ( -3.174 0.000 7.219) 7.886 2.994 ( -5.078 0.000 -3.839) 6.365 3.189 ( -2.828 0.000 6.736) 7.306 3.214 ( -0.404 0.000 8.193) 8.203 3.368 ( 0.482 0.000 -7.528) 7.543 3.406 ( -0.779 0.000 -7.870) 7.909 3.411 ( 3.306 0.000 1.219) 3.523 3.441 ( 2.639 0.000 -1.711) 3.145 3.511 ( -0.315 0.000 1.552) 1.583 3.538 ( -0.843 0.000 -0.997) 1.305 3.744 ( 5.496 0.000 5.097) 7.496 3.793 ( 7.049 0.000 -0.730) 7.087 3.840 ( 4.741 0.000 -1.224) 4.896 3.846 ( 3.992 0.000 -0.179) 3.996 4.008 ( -4.595 0.000 5.687) 7.312 4.093 ( -5.933 0.000 -2.274) 6.354 6.170 ( 0.531 0.000 0.610) 0.809 6.179 ( 0.171 0.000 0.402) 0.437 6.186 ( 0.499 0.000 -0.340) 0.604 6.197 ( 0.002 0.000 -0.691) 0.691 6.440 ( 1.203 0.000 0.373) 1.260 6.449 ( 1.201 0.000 -0.392) 1.263 6.449 ( 0.839 0.000 1.018) 1.319 6.471 ( 0.326 0.000 -0.957) 1.011 6.473 ( -0.252 0.000 0.248) 0.354 6.478 ( -0.307 0.000 -0.209) 0.371 6.511 ( 1.465 0.000 1.284) 1.948 6.539 ( 0.865 0.000 -1.306) 1.567 6.861 ( 7.294 0.000 0.303) 7.300 6.873 ( 6.607 0.000 -0.858) 6.662 7.169 ( -6.420 0.000 1.265) 6.544 7.183 ( -6.345 0.000 -0.098) 6.346 7.397 ( 0.067 0.000 1.241) 1.243 7.428 ( -1.206 0.000 0.402) 1.271 7.440 ( 0.477 0.000 -0.657) 0.812 7.464 ( -0.417 0.000 -0.971) 1.056 8.526 ( 6.600 0.000 0.206) 6.604 8.546 ( 3.444 0.000 -1.968) 3.966 8.720 ( -4.823 0.000 4.911) 6.883 8.817 ( -7.034 0.000 -4.213) 8.199 10.380 ( 0.495 0.000 1.382) 1.468 10.412 ( -0.410 0.000 -1.405) 1.464 10.540 ( -0.877 0.000 4.207) 4.297 10.614 ( -4.610 0.000 -2.412) 5.203 10.868 ( 0.036 0.000 -0.448) 0.450 10.871 ( 0.464 0.000 -0.808) 0.932 10.958 ( 0.427 0.000 2.112) 2.155 11.001 ( -0.685 0.000 -1.900) 2.020 11.048 ( 0.408 0.000 0.721) 0.829 11.064 ( -0.347 0.000 -0.682) 0.765 11.137 ( 0.517 0.000 0.050) 0.520 11.139 ( 0.436 0.000 -0.086) 0.444 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -4.078 0.000 -11.829) 12.512 0.463 ( 4.078 0.000 -11.829) 12.512 1.307 ( -6.028 0.000 0.334) 6.037 1.307 ( 6.028 0.000 0.334) 6.037 1.406 ( -6.920 0.000 2.943) 7.520 1.406 ( 6.920 0.000 2.943) 7.520 1.658 ( -3.166 0.000 -0.571) 3.217 1.658 ( 3.166 0.000 -0.571) 3.217 1.848 ( -3.817 0.000 8.050) 8.909 1.848 ( 3.817 0.000 8.050) 8.909 2.004 ( -3.776 0.000 -0.031) 3.776 2.004 ( 3.776 0.000 -0.031) 3.776 2.333 ( -7.337 0.000 -1.389) 7.467 2.333 ( 7.337 0.000 -1.389) 7.467 2.454 ( -9.392 0.000 1.914) 9.585 2.454 ( 9.392 0.000 1.914) 9.585 2.540 ( -7.512 0.000 -1.700) 7.702 2.540 ( 7.512 0.000 -1.700) 7.702 2.672 ( -4.950 0.000 -7.480) 8.969 2.672 ( 4.950 0.000 -7.480) 8.969 2.906 ( -3.771 0.000 -0.086) 3.772 2.906 ( 3.771 0.000 -0.086) 3.772 3.187 ( -1.781 0.000 8.756) 8.935 3.187 ( 1.781 0.000 8.756) 8.935 3.386 ( -1.232 0.000 -8.169) 8.261 3.386 ( 1.232 0.000 -8.169) 8.261 3.456 ( -1.207 0.000 0.220) 1.227 3.456 ( 1.207 0.000 0.220) 1.227 3.518 ( -1.074 0.000 -0.182) 1.090 3.518 ( 1.074 0.000 -0.182) 1.090 3.833 ( -3.076 0.000 1.913) 3.622 3.833 ( 3.076 0.000 1.913) 3.622 3.915 ( -3.919 0.000 1.886) 4.349 3.915 ( 3.919 0.000 1.886) 4.349 3.973 ( -5.581 0.000 -1.103) 5.689 3.973 ( 5.581 0.000 -1.103) 5.689 6.178 ( -0.276 0.000 0.568) 0.631 6.178 ( 0.276 0.000 0.568) 0.631 6.194 ( -0.302 0.000 -0.578) 0.652 6.194 ( 0.302 0.000 -0.578) 0.652 6.461 ( -0.846 0.000 0.272) 0.889 6.461 ( 0.846 0.000 0.272) 0.889 6.467 ( -0.784 0.000 0.211) 0.812 6.467 ( 0.784 0.000 0.211) 0.812 6.469 ( -0.698 0.000 -0.261) 0.745 6.469 ( 0.698 0.000 -0.261) 0.745 6.533 ( -0.995 0.000 -0.262) 1.029 6.533 ( 0.995 0.000 -0.262) 1.029 6.987 ( -1.331 0.000 -0.880) 1.596 6.987 ( 1.331 0.000 -0.880) 1.596 7.066 ( -1.545 0.000 1.153) 1.928 7.066 ( 1.545 0.000 1.153) 1.928 7.405 ( -0.876 0.000 1.652) 1.870 7.405 ( 0.876 0.000 1.652) 1.870 7.455 ( -0.684 0.000 -1.731) 1.861 7.455 ( 0.684 0.000 -1.731) 1.861 8.626 ( -4.660 0.000 1.699) 4.960 8.626 ( 4.660 0.000 1.699) 4.960 8.669 ( -7.911 0.000 -1.990) 8.157 8.669 ( 7.911 0.000 -1.990) 8.157 10.394 ( -1.031 0.000 0.255) 1.062 10.394 ( 1.031 0.000 0.255) 1.062 10.552 ( -1.960 0.000 0.197) 1.970 10.552 ( 1.960 0.000 0.197) 1.970 10.871 ( -0.269 0.000 -0.107) 0.290 10.871 ( 0.269 0.000 -0.107) 0.290 10.978 ( -1.410 0.000 -0.148) 1.418 10.978 ( 1.410 0.000 -0.148) 1.418 11.056 ( -0.427 0.000 0.055) 0.431 11.056 ( 0.427 0.000 0.055) 0.431 11.143 ( -0.056 0.000 -0.054) 0.078 11.143 ( 0.056 0.000 -0.054) 0.078 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 15.598 17.986) 23.807 0.782 ( 0.000 22.551 12.546) 25.806 1.088 ( 0.000 16.677 -9.409) 19.149 1.116 ( 0.000 14.201 -15.051) 20.693 1.190 ( 0.000 26.096 20.941) 33.459 1.467 ( 0.000 2.323 6.049) 6.480 1.536 ( 0.000 3.428 -3.353) 4.796 1.752 ( 0.000 2.721 -14.501) 14.754 1.842 ( 0.000 4.011 7.139) 8.188 1.912 ( 0.000 12.170 -7.786) 14.447 1.997 ( 0.000 8.239 -1.839) 8.442 2.019 ( 0.000 7.773 -2.612) 8.200 2.131 ( 0.000 -1.584 3.224) 3.592 2.174 ( 0.000 3.312 -1.227) 3.532 2.448 ( 0.000 8.969 -1.306) 9.063 2.471 ( 0.000 5.145 -4.175) 6.626 2.691 ( 0.000 1.748 4.866) 5.170 2.805 ( 0.000 1.311 -5.778) 5.925 2.906 ( 0.000 -5.779 2.659) 6.362 2.921 ( 0.000 -6.278 0.314) 6.286 3.121 ( 0.000 2.826 5.316) 6.021 3.127 ( 0.000 4.106 2.888) 5.020 3.185 ( 0.000 2.092 -1.532) 2.592 3.211 ( 0.000 1.549 -1.985) 2.517 3.303 ( 0.000 -1.815 -0.048) 1.816 3.317 ( 0.000 -0.335 -1.564) 1.600 3.519 ( 0.000 5.885 2.151) 6.265 3.556 ( 0.000 3.576 -1.391) 3.837 3.635 ( 0.000 8.015 2.473) 8.387 3.662 ( 0.000 16.216 -0.358) 16.220 3.721 ( 0.000 13.578 0.115) 13.579 3.752 ( 0.000 9.339 -2.238) 9.604 3.788 ( 0.000 14.341 2.604) 14.576 3.844 ( 0.000 12.654 -2.936) 12.990 4.097 ( 0.000 -4.025 5.614) 6.908 4.164 ( 0.000 -4.201 -1.477) 4.453 6.185 ( 0.000 2.264 0.390) 2.297 6.194 ( 0.000 1.880 -0.434) 1.930 6.202 ( 0.000 1.728 1.006) 1.999 6.221 ( 0.000 1.596 -0.783) 1.778 6.403 ( 0.000 -0.159 0.390) 0.421 6.404 ( 0.000 0.196 0.160) 0.253 6.437 ( 0.000 1.682 0.757) 1.844 6.456 ( 0.000 1.542 -1.078) 1.881 6.469 ( 0.000 2.770 0.798) 2.883 6.485 ( 0.000 2.354 -0.442) 2.395 6.523 ( 0.000 3.974 0.115) 3.976 6.526 ( 0.000 4.550 -0.101) 4.551 6.718 ( 0.000 -1.283 1.167) 1.734 6.745 ( 0.000 -1.764 -1.245) 2.159 7.270 ( 0.000 -2.527 0.406) 2.560 7.277 ( 0.000 -2.656 -0.120) 2.659 7.331 ( 0.000 -4.368 1.609) 4.655 7.366 ( 0.000 -3.395 -1.768) 3.828 7.438 ( 0.000 -2.343 0.743) 2.458 7.443 ( 0.000 -2.567 0.623) 2.642 8.334 ( 0.000 -5.775 1.844) 6.062 8.402 ( 0.000 -6.441 -5.056) 8.189 8.744 ( 0.000 -9.012 7.614) 11.798 8.873 ( 0.000 -10.077 -4.691) 11.116 10.312 ( 0.000 -2.984 1.385) 3.289 10.348 ( 0.000 -3.442 -2.121) 4.043 10.490 ( 0.000 -8.890 4.786) 10.097 10.576 ( 0.000 -14.954 -3.548) 15.369 10.611 ( 0.000 -17.752 0.815) 17.771 10.626 ( 0.000 -18.105 -0.504) 18.112 10.752 ( 0.000 -10.350 1.210) 10.420 10.774 ( 0.000 -14.077 -0.831) 14.102 11.110 ( 0.000 2.434 1.283) 2.751 11.143 ( 0.000 2.504 -1.839) 3.107 11.252 ( 0.000 3.169 2.401) 3.976 11.309 ( 0.000 1.183 -3.077) 3.297 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -3.707 18.112 13.433) 22.853 0.862 ( 9.746 11.281 14.077) 20.504 1.010 ( -8.771 10.639 -13.523) 19.313 1.137 ( 5.320 10.705 -12.488) 17.288 1.299 ( 1.096 12.142 19.058) 22.624 1.489 ( 7.440 9.872 3.981) 12.987 1.616 ( 3.019 9.151 -6.885) 11.843 1.707 ( 2.860 3.942 -1.633) 5.136 1.901 ( -1.811 10.143 -0.835) 10.338 1.927 ( 4.774 5.960 1.088) 7.714 2.017 ( 2.218 8.051 -5.686) 10.103 2.063 ( 2.828 4.396 -2.713) 5.889 2.097 ( -4.025 -1.545 6.017) 7.402 2.189 ( 2.118 3.954 -2.723) 5.247 2.435 ( 0.223 9.497 -1.775) 9.664 2.461 ( -0.653 5.420 -5.157) 7.510 2.696 ( 0.349 1.960 2.774) 3.415 2.770 ( -6.185 -1.927 -4.254) 7.750 2.825 ( -5.290 -2.974 1.568) 6.268 2.854 ( -4.543 -5.058 -1.129) 6.892 3.051 ( -3.478 2.402 5.907) 7.264 3.135 ( -2.010 4.255 -1.366) 4.900 3.180 ( -0.111 0.661 4.013) 4.068 3.231 ( 1.398 0.961 -0.395) 1.742 3.343 ( 1.576 0.023 -1.476) 2.159 3.356 ( 2.652 0.240 -2.954) 3.977 3.566 ( 3.519 9.700 0.986) 10.366 3.585 ( 3.319 9.426 -0.255) 9.996 3.682 ( 3.822 6.290 1.570) 7.526 3.702 ( 3.712 12.266 0.357) 12.821 3.732 ( 2.215 12.253 -0.013) 12.451 3.757 ( 0.824 12.471 -1.634) 12.604 3.787 ( 0.113 12.479 2.671) 12.762 3.846 ( 0.340 9.536 -3.030) 10.011 4.065 ( -2.686 -1.366 5.542) 6.308 4.142 ( -2.222 -2.704 -2.048) 4.055 6.189 ( 0.401 2.274 0.407) 2.345 6.199 ( 0.430 1.911 -0.458) 2.011 6.204 ( 0.274 1.866 0.859) 2.072 6.221 ( 0.043 1.660 -0.692) 1.799 6.415 ( 1.058 0.372 0.297) 1.160 6.416 ( 1.223 0.146 0.230) 1.253 6.464 ( 1.332 1.592 0.263) 2.092 6.473 ( 1.188 1.388 -0.223) 1.841 6.488 ( 1.946 2.105 0.217) 2.874 6.499 ( 1.909 1.661 -0.395) 2.561 6.520 ( -0.308 3.812 0.141) 3.827 6.524 ( -0.222 4.303 -0.288) 4.318 6.742 ( 3.024 -1.204 1.087) 3.432 6.768 ( 2.572 -1.596 -1.244) 3.272 7.236 ( -3.559 -2.703 0.771) 4.535 7.247 ( -3.345 -2.770 -0.259) 4.351 7.341 ( 0.941 -3.941 1.472) 4.311 7.378 ( 1.226 -2.982 -1.954) 3.770 7.428 ( -0.957 -2.192 0.954) 2.575 7.441 ( -0.247 -2.445 0.043) 2.457 8.366 ( 3.352 -6.119 1.455) 7.127 8.423 ( 1.977 -6.877 -4.277) 8.337 8.714 ( -2.994 -8.739 6.671) 11.395 8.830 ( -4.148 -9.715 -4.405) 11.445 10.325 ( 1.047 -3.289 1.282) 3.682 10.359 ( 0.880 -3.565 -1.917) 4.142 10.490 ( -0.335 -8.017 4.783) 9.341 10.578 ( -1.235 -14.119 -3.172) 14.523 10.617 ( 1.145 -17.748 -0.263) 17.787 10.626 ( 0.219 -17.631 -0.552) 17.641 10.738 ( -1.072 -11.940 1.406) 12.070 10.760 ( -0.943 -14.276 -0.742) 14.326 11.114 ( 0.413 2.271 1.193) 2.598 11.145 ( 0.103 2.220 -1.649) 2.767 11.238 ( -1.190 3.125 1.678) 3.741 11.275 ( -2.762 2.530 -1.811) 4.161 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.882 13.814 0.918) 13.972 0.795 ( -10.736 11.163 -9.553) 18.197 1.122 ( 14.554 7.061 6.772) 17.537 1.254 ( 2.036 5.992 1.841) 6.591 1.343 ( 10.518 3.001 3.212) 11.400 1.550 ( 0.029 1.946 -7.722) 7.963 1.715 ( 3.369 7.651 2.975) 8.873 1.761 ( -4.176 4.666 -1.129) 6.363 1.835 ( -0.543 8.547 8.404) 11.999 1.974 ( -6.956 0.830 8.592) 11.085 2.034 ( 4.835 10.217 3.909) 11.960 2.072 ( 2.345 5.130 -10.064) 11.537 2.115 ( 5.257 -1.577 1.376) 5.658 2.242 ( 2.218 4.491 -4.995) 7.074 2.459 ( -2.082 0.904 -0.429) 2.310 2.492 ( 1.535 3.566 -3.509) 5.233 2.573 ( -6.563 -0.345 1.189) 6.679 2.648 ( -2.333 3.625 -5.996) 7.385 2.796 ( 3.007 2.101 1.068) 3.820 2.850 ( 0.530 2.438 -4.410) 5.067 2.985 ( -4.035 6.777 5.379) 9.547 3.061 ( -5.251 4.704 -1.989) 7.325 3.193 ( 0.071 -0.142 6.968) 6.970 3.201 ( -3.010 2.305 4.970) 6.251 3.355 ( 0.413 0.578 -5.054) 5.104 3.382 ( 0.144 0.314 -6.654) 6.662 3.641 ( 3.782 16.148 0.209) 16.586 3.651 ( 2.995 16.822 -0.699) 17.100 3.717 ( 0.524 15.549 1.465) 15.626 3.743 ( -0.467 16.293 -0.885) 16.323 3.791 ( 2.837 8.493 4.311) 9.938 3.822 ( 5.712 3.427 0.333) 6.669 3.845 ( 5.280 1.946 -1.007) 5.716 3.860 ( 1.529 3.720 -1.967) 4.477 4.010 ( -2.935 1.152 4.545) 5.531 4.082 ( -4.127 -0.204 -2.184) 4.674 6.198 ( 0.495 2.234 0.419) 2.326 6.206 ( 0.194 1.987 0.107) 1.999 6.212 ( 0.510 2.030 0.029) 2.093 6.222 ( 0.013 1.834 -0.508) 1.903 6.440 ( 1.493 0.771 0.388) 1.724 6.446 ( 1.751 0.481 -0.170) 1.824 6.481 ( 0.730 1.891 0.142) 2.032 6.488 ( 0.336 1.580 -0.311) 1.645 6.507 ( -0.599 3.083 0.367) 3.162 6.514 ( -0.548 3.517 -0.269) 3.569 6.521 ( 0.966 1.476 0.589) 1.859 6.535 ( 0.759 0.387 -0.664) 1.079 6.845 ( 7.367 -1.242 0.270) 7.476 6.855 ( 6.596 -1.343 -0.669) 6.764 7.141 ( -6.202 -2.482 0.947) 6.747 7.154 ( -6.251 -2.528 -0.287) 6.749 7.359 ( 0.924 -2.957 1.802) 3.583 7.403 ( -0.373 -2.255 -0.992) 2.491 7.406 ( 0.260 -2.413 0.260) 2.441 7.435 ( -0.358 -2.417 -1.052) 2.660 8.457 ( 6.053 -7.003 0.153) 9.258 8.474 ( 3.382 -7.278 -1.678) 8.199 8.640 ( -4.568 -8.250 4.544) 10.468 8.726 ( -6.646 -9.186 -3.519) 11.872 10.342 ( 0.682 -3.393 1.170) 3.653 10.369 ( -0.117 -3.730 -1.271) 3.943 10.478 ( -0.328 -6.581 2.795) 7.158 10.531 ( -2.847 -9.340 -1.923) 9.952 10.632 ( 0.427 -18.378 -0.042) 18.383 10.638 ( 0.458 -18.066 -0.545) 18.080 10.729 ( 0.344 -13.879 1.145) 13.931 10.751 ( -0.170 -15.199 -0.879) 15.226 11.125 ( 0.658 1.974 0.834) 2.242 11.145 ( -0.141 1.819 -1.018) 2.089 11.217 ( -0.880 2.752 0.594) 2.950 11.229 ( -1.792 2.885 -0.557) 3.442 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -2.996 15.122 -7.016) 16.938 0.655 ( 2.996 15.122 -7.016) 16.938 1.289 ( -1.740 4.402 0.779) 4.797 1.289 ( 1.740 4.402 0.779) 4.797 1.552 ( -11.730 -1.693 4.411) 12.646 1.552 ( 11.731 -1.693 4.411) 12.646 1.652 ( -7.833 9.270 -2.035) 12.306 1.652 ( 7.833 9.270 -2.035) 12.306 1.875 ( -2.999 2.004 8.705) 9.423 1.875 ( 2.999 2.004 8.705) 9.423 2.093 ( -0.422 4.449 -5.847) 7.359 2.093 ( 0.422 4.449 -5.847) 7.359 2.258 ( -6.208 -1.035 2.909) 6.933 2.258 ( 6.208 -1.035 2.909) 6.933 2.360 ( -2.923 -4.590 -2.054) 5.816 2.360 ( 2.923 -4.590 -2.054) 5.816 2.672 ( -3.782 10.945 -1.908) 11.736 2.672 ( 3.782 10.945 -1.908) 11.736 2.830 ( -2.012 5.860 -4.121) 7.441 2.830 ( 2.012 5.860 -4.121) 7.441 2.956 ( -3.658 7.092 0.838) 8.024 2.956 ( 3.658 7.092 0.838) 8.024 3.180 ( -0.755 0.494 7.524) 7.578 3.180 ( 0.755 0.494 7.524) 7.578 3.371 ( -1.041 0.209 -6.645) 6.729 3.371 ( 1.041 0.209 -6.645) 6.729 3.685 ( -0.420 18.988 -0.421) 18.997 3.685 ( 0.420 18.988 -0.421) 18.997 3.722 ( -1.094 18.058 0.031) 18.091 3.722 ( 1.094 18.058 0.031) 18.091 3.845 ( -2.087 1.441 1.530) 2.962 3.845 ( 2.087 1.441 1.530) 2.962 3.916 ( -2.226 0.862 1.422) 2.779 3.916 ( 2.226 0.862 1.422) 2.779 3.993 ( -3.936 2.335 -0.667) 4.625 3.993 ( 3.936 2.335 -0.667) 4.625 6.206 ( -0.230 2.117 0.366) 2.160 6.206 ( 0.230 2.117 0.366) 2.160 6.220 ( -0.272 2.013 -0.349) 2.061 6.220 ( 0.272 2.013 -0.349) 2.061 6.465 ( -0.698 0.681 0.009) 0.975 6.465 ( 0.698 0.681 0.009) 0.975 6.485 ( -0.689 1.586 0.022) 1.729 6.485 ( 0.689 1.586 0.022) 1.729 6.504 ( -0.493 3.304 0.055) 3.341 6.504 ( 0.493 3.304 0.055) 3.341 6.534 ( -0.519 0.651 -0.098) 0.838 6.534 ( 0.519 0.651 -0.098) 0.838 6.973 ( -1.141 -1.192 -0.754) 1.814 6.973 ( 1.141 -1.192 -0.754) 1.814 7.035 ( -1.439 -2.553 0.877) 3.059 7.035 ( 1.439 -2.553 0.877) 3.059 7.378 ( -1.175 -2.197 1.750) 3.045 7.378 ( 1.175 -2.197 1.750) 3.045 7.425 ( -0.754 -2.500 -1.785) 3.163 7.425 ( 0.755 -2.500 -1.785) 3.163 8.551 ( -4.554 -7.800 1.625) 9.177 8.551 ( 4.554 -7.800 1.625) 9.177 8.588 ( -7.400 -8.122 -1.788) 11.133 8.588 ( 7.400 -8.122 -1.788) 11.133 10.356 ( -0.880 -3.576 0.217) 3.689 10.356 ( 0.880 -3.576 0.217) 3.689 10.489 ( -1.438 -6.803 -0.031) 6.953 10.489 ( 1.438 -6.803 -0.031) 6.953 10.638 ( -0.241 -18.408 0.118) 18.410 10.638 ( 0.241 -18.408 0.118) 18.410 10.743 ( -0.761 -14.838 -0.165) 14.858 10.743 ( 0.761 -14.838 -0.165) 14.858 11.138 ( -0.609 1.779 0.029) 1.881 11.138 ( 0.609 1.779 0.029) 1.881 11.210 ( -0.258 2.560 -0.058) 2.574 11.210 ( 0.258 2.560 -0.058) 2.574 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 15.537 13.044) 20.287 1.214 ( 0.000 16.932 1.581) 17.006 1.375 ( 0.000 12.909 -4.875) 13.799 1.423 ( 0.000 13.571 -6.692) 15.131 1.534 ( 0.000 3.946 5.443) 6.723 1.683 ( 0.000 4.686 -8.218) 9.460 1.753 ( 0.000 24.377 7.446) 25.489 1.868 ( 0.000 12.056 -1.848) 12.197 1.997 ( 0.000 5.510 2.478) 6.042 2.065 ( 0.000 3.287 -2.854) 4.352 2.148 ( 0.000 14.818 7.878) 16.782 2.250 ( 0.000 12.699 -1.901) 12.841 2.254 ( 0.000 9.521 2.136) 9.758 2.378 ( 0.000 13.521 -9.277) 16.397 2.531 ( 0.000 2.528 -0.556) 2.589 2.578 ( 0.000 3.498 -3.803) 5.167 2.752 ( 0.000 0.581 1.940) 2.025 2.780 ( 0.000 -5.287 0.008) 5.287 2.851 ( 0.000 3.737 -0.143) 3.740 2.885 ( 0.000 4.989 -3.763) 6.249 3.105 ( 0.000 -6.917 1.354) 7.048 3.125 ( 0.000 -4.602 1.029) 4.716 3.172 ( 0.000 -2.062 3.756) 4.285 3.245 ( 0.000 -1.473 -0.764) 1.659 3.319 ( 0.000 7.664 1.751) 7.861 3.381 ( 0.000 6.485 -3.075) 7.177 3.574 ( 0.000 3.036 2.504) 3.935 3.610 ( 0.000 2.855 -1.133) 3.071 3.766 ( 0.000 7.153 4.328) 8.361 3.860 ( 0.000 6.815 -4.265) 8.039 4.062 ( 0.000 4.344 2.884) 5.214 4.122 ( 0.000 3.804 -2.850) 4.753 4.191 ( 0.000 28.101 0.208) 28.102 4.196 ( 0.000 28.500 -0.246) 28.501 4.286 ( 0.000 25.003 2.138) 25.094 4.323 ( 0.000 24.919 -1.410) 24.959 6.193 ( 0.000 -1.789 0.569) 1.878 6.207 ( 0.000 -1.706 -0.782) 1.877 6.233 ( 0.000 0.368 0.365) 0.518 6.237 ( 0.000 1.628 -0.025) 1.629 6.476 ( 0.000 6.374 0.174) 6.376 6.477 ( 0.000 6.903 0.064) 6.903 6.486 ( 0.000 3.048 0.499) 3.089 6.499 ( 0.000 2.560 -0.776) 2.675 6.530 ( 0.000 2.748 -0.214) 2.757 6.531 ( 0.000 1.768 -0.173) 1.776 6.650 ( 0.000 8.104 1.077) 8.175 6.668 ( 0.000 8.941 -0.565) 8.958 6.691 ( 0.000 -1.239 0.803) 1.477 6.710 ( 0.000 -1.433 -0.871) 1.677 7.199 ( 0.000 -4.206 0.374) 4.222 7.205 ( 0.000 -4.178 -0.193) 4.183 7.275 ( 0.000 -0.841 1.637) 1.841 7.316 ( 0.000 -1.643 -2.187) 2.736 7.390 ( 0.000 -2.192 0.275) 2.209 7.392 ( 0.000 -2.337 0.266) 2.352 8.130 ( 0.000 -14.904 1.284) 14.959 8.178 ( 0.000 -16.333 -3.524) 16.709 8.437 ( 0.000 -21.898 5.361) 22.544 8.526 ( 0.000 -24.407 -3.208) 24.617 10.117 ( 0.000 -21.810 1.170) 21.841 10.149 ( 0.000 -22.117 -1.898) 22.199 10.243 ( 0.000 -8.677 2.057) 8.917 10.255 ( 0.000 -13.468 2.113) 13.633 10.281 ( 0.000 -5.565 -1.642) 5.803 10.314 ( 0.000 -13.522 -3.544) 13.979 10.514 ( 0.000 -8.570 4.120) 9.509 10.582 ( 0.000 -6.584 -2.403) 7.009 11.100 ( 0.000 -3.365 1.085) 3.535 11.127 ( 0.000 -3.937 -1.504) 4.215 11.216 ( 0.000 -5.649 1.208) 5.777 11.238 ( 0.000 -6.873 -0.841) 6.924 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -3.223 15.884 7.422) 17.826 1.126 ( -3.345 14.663 5.812) 16.124 1.286 ( -5.859 14.827 -2.575) 16.149 1.409 ( 1.685 13.346 -9.438) 16.433 1.523 ( -2.905 10.187 5.993) 12.171 1.692 ( -2.508 7.021 -8.224) 11.100 1.791 ( 3.056 10.864 4.590) 12.183 1.839 ( 0.287 8.559 1.397) 8.677 1.991 ( -1.536 0.667 4.452) 4.757 2.068 ( 0.088 2.138 -2.940) 3.636 2.179 ( -6.599 8.442 2.771) 11.068 2.210 ( 2.527 11.921 2.676) 12.477 2.293 ( 3.138 14.972 -0.991) 15.330 2.393 ( 0.789 10.176 -6.635) 12.174 2.525 ( -1.063 3.784 0.328) 3.944 2.575 ( -1.040 3.592 -3.663) 5.234 2.707 ( -6.295 -1.656 1.822) 6.759 2.749 ( -1.889 -0.999 -2.310) 3.147 2.793 ( 0.472 5.495 1.887) 5.829 2.880 ( 0.332 3.490 -5.592) 6.600 3.049 ( 0.467 0.665 5.278) 5.340 3.109 ( -0.817 -3.755 -0.711) 3.908 3.262 ( 1.620 5.083 3.916) 6.617 3.328 ( 4.061 3.212 -2.092) 5.584 3.329 ( 3.121 1.005 1.864) 3.772 3.396 ( 1.422 4.062 -4.240) 6.041 3.644 ( 6.524 1.887 1.922) 7.058 3.662 ( 5.270 2.716 0.237) 5.933 3.794 ( 2.791 6.449 3.371) 7.793 3.875 ( 1.561 6.449 -3.972) 7.733 4.056 ( -0.631 3.936 3.197) 5.110 4.118 ( -0.631 3.328 -2.635) 4.292 4.190 ( 0.155 28.183 0.359) 28.186 4.200 ( 0.435 28.469 -0.467) 28.476 4.275 ( -1.032 25.354 1.942) 25.450 4.311 ( -1.292 25.336 -1.345) 25.404 6.201 ( 0.830 -1.515 0.455) 1.786 6.213 ( 0.606 -1.459 -0.678) 1.719 6.238 ( 0.399 0.393 0.326) 0.648 6.240 ( 0.291 1.507 0.039) 1.535 6.480 ( 0.407 5.379 0.169) 5.397 6.483 ( 0.549 5.543 -0.182) 5.573 6.500 ( 1.042 2.563 0.466) 2.805 6.513 ( 1.024 2.492 -0.737) 2.793 6.537 ( 0.926 2.140 0.197) 2.340 6.543 ( 1.054 2.598 -0.288) 2.819 6.638 ( -0.900 7.402 0.990) 7.522 6.656 ( -1.051 8.055 -0.676) 8.151 6.723 ( 3.500 -0.245 0.869) 3.615 6.742 ( 3.230 -0.472 -0.879) 3.380 7.165 ( -3.308 -3.952 0.627) 5.192 7.177 ( -2.993 -3.878 -0.475) 4.922 7.287 ( 1.060 -1.059 1.737) 2.294 7.328 ( 1.120 -1.833 -2.124) 3.021 7.382 ( -0.811 -2.089 0.459) 2.287 7.389 ( -0.265 -2.353 -0.050) 2.368 8.152 ( 2.262 -15.580 0.937) 15.772 8.189 ( 1.144 -16.855 -2.816) 17.127 8.412 ( -2.444 -21.574 4.789) 22.233 8.494 ( -3.215 -23.723 -3.012) 24.129 10.127 ( 0.913 -21.636 0.916) 21.674 10.153 ( 0.358 -21.966 -1.633) 22.029 10.237 ( -0.736 -12.625 1.808) 12.775 10.249 ( -0.563 -12.330 0.951) 12.379 10.292 ( 1.058 -6.538 -0.506) 6.643 10.322 ( 0.808 -10.749 -2.955) 11.177 10.507 ( -0.574 -8.225 3.558) 8.980 10.567 ( -1.452 -6.313 -2.128) 6.819 11.101 ( 0.123 -3.485 0.976) 3.621 11.125 ( -0.211 -4.015 -1.300) 4.225 11.209 ( -0.705 -5.293 0.947) 5.423 11.226 ( -1.132 -6.185 -0.662) 6.322 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -3.266 15.430 2.458) 15.962 1.053 ( -5.782 12.789 -4.020) 14.600 1.325 ( 8.630 11.873 6.769) 16.164 1.469 ( -1.298 13.262 4.397) 14.032 1.489 ( 5.855 9.711 -6.821) 13.233 1.600 ( -5.350 6.614 -4.807) 9.771 1.816 ( -2.141 3.367 4.162) 5.766 1.856 ( -0.385 3.991 0.128) 4.011 1.933 ( -3.775 -1.190 7.883) 8.821 2.029 ( -6.905 4.081 2.452) 8.387 2.058 ( -1.254 1.735 -1.500) 2.614 2.166 ( -5.824 0.038 -7.972) 9.873 2.346 ( 1.210 13.372 -0.579) 13.440 2.394 ( 0.365 7.155 -2.821) 7.700 2.432 ( -5.914 2.865 4.061) 7.725 2.502 ( -4.155 5.542 -1.100) 7.014 2.733 ( 5.764 6.253 1.614) 8.656 2.785 ( 4.757 5.187 -3.413) 7.822 2.839 ( 2.620 2.198 0.439) 3.448 2.883 ( -0.393 0.698 -4.473) 4.545 3.104 ( 4.613 7.429 2.347) 9.055 3.118 ( 1.942 3.671 1.888) 4.562 3.271 ( -0.369 7.204 4.041) 8.268 3.312 ( -2.764 7.065 1.175) 7.677 3.398 ( 1.348 2.528 -2.738) 3.963 3.418 ( 0.418 3.067 -4.815) 5.724 3.778 ( 5.895 0.115 1.233) 6.024 3.780 ( 6.102 1.384 1.468) 6.427 3.863 ( 4.195 4.638 1.215) 6.371 3.913 ( 2.154 5.622 -2.897) 6.682 4.037 ( -1.166 4.402 3.241) 5.590 4.091 ( -2.250 4.224 -1.909) 5.153 4.199 ( 0.615 26.794 0.631) 26.809 4.213 ( 0.816 26.594 -0.697) 26.615 4.250 ( -1.414 26.670 1.453) 26.747 4.278 ( -1.971 26.411 -1.110) 26.508 6.220 ( 0.963 -0.722 0.199) 1.220 6.227 ( 0.674 -0.743 -0.455) 1.102 6.245 ( 0.240 0.645 0.197) 0.716 6.245 ( 0.235 0.616 0.192) 0.687 6.489 ( 0.399 2.835 -0.141) 2.866 6.491 ( 0.202 2.906 -0.360) 2.935 6.516 ( 0.598 2.190 0.703) 2.377 6.528 ( 0.378 1.983 -0.418) 2.061 6.561 ( 1.520 3.349 0.230) 3.685 6.566 ( 1.341 3.972 -0.233) 4.199 6.619 ( -1.128 6.942 0.709) 7.068 6.632 ( -1.485 7.485 -0.493) 7.646 6.823 ( 6.662 -0.694 0.397) 6.710 6.834 ( 6.204 -0.520 -0.598) 6.254 7.080 ( -5.467 -3.240 0.721) 6.396 7.094 ( -5.630 -3.101 -0.523) 6.448 7.310 ( 1.304 -1.377 1.779) 2.600 7.351 ( 0.866 -2.249 -1.895) 3.066 7.362 ( -0.942 -1.715 0.895) 2.151 7.383 ( -0.418 -2.309 -0.789) 2.475 8.214 ( 4.085 -17.490 -0.013) 17.961 8.222 ( 2.377 -18.089 -0.956) 18.270 8.352 ( -3.656 -20.631 3.306) 21.211 8.413 ( -5.083 -21.992 -2.425) 22.702 10.145 ( 0.763 -20.688 0.385) 20.706 10.158 ( 0.088 -20.474 -0.984) 20.498 10.221 ( -0.645 -16.278 1.312) 16.344 10.235 ( -0.858 -14.600 -0.029) 14.625 10.315 ( 1.269 -6.376 0.317) 6.509 10.337 ( 0.467 -7.156 -1.526) 7.332 10.501 ( 0.090 -8.058 1.913) 8.283 10.536 ( -1.544 -6.460 -1.336) 6.775 11.105 ( 0.287 -3.785 0.638) 3.849 11.120 ( -0.378 -4.153 -0.725) 4.233 11.195 ( -0.611 -4.678 0.408) 4.735 11.203 ( -1.076 -5.029 -0.338) 5.153 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -2.401 14.084 -2.366) 14.482 0.970 ( 2.401 14.084 -2.366) 14.482 1.487 ( -1.835 13.235 0.627) 13.376 1.487 ( 1.835 13.235 0.627) 13.376 1.525 ( -6.369 2.206 3.281) 7.496 1.525 ( 6.369 2.206 3.281) 7.496 1.786 ( -5.042 2.838 -1.022) 5.875 1.786 ( 5.042 2.838 -1.022) 5.875 1.928 ( -2.661 1.813 4.084) 5.201 1.928 ( 2.661 1.813 4.084) 5.201 2.072 ( -3.092 -1.513 -2.718) 4.386 2.072 ( 3.092 -1.513 -2.718) 4.386 2.363 ( -1.741 8.614 -0.214) 8.791 2.363 ( 1.741 8.614 -0.214) 8.791 2.433 ( -3.039 8.002 -1.695) 8.726 2.433 ( 3.039 8.002 -1.695) 8.726 2.821 ( -2.673 2.610 1.580) 4.056 2.821 ( 2.673 2.610 1.580) 4.056 2.871 ( -1.571 0.600 -2.553) 3.057 2.871 ( 1.571 0.600 -2.553) 3.057 3.170 ( -0.655 11.620 0.086) 11.638 3.170 ( 0.655 11.620 0.086) 11.638 3.253 ( -0.600 6.746 4.003) 7.868 3.253 ( 0.600 6.746 4.003) 7.868 3.413 ( -0.643 3.642 -4.244) 5.629 3.413 ( 0.643 3.642 -4.244) 5.629 3.840 ( -0.480 -0.180 0.600) 0.789 3.840 ( 0.480 -0.180 0.600) 0.789 3.928 ( -1.748 3.870 0.517) 4.278 3.928 ( 1.748 3.870 0.517) 4.278 4.041 ( -2.249 5.160 -0.087) 5.630 4.041 ( 2.249 5.160 -0.087) 5.630 4.212 ( -0.837 25.859 0.502) 25.877 4.212 ( 0.837 25.859 0.502) 25.877 4.246 ( -1.142 27.471 -0.346) 27.497 4.246 ( 1.142 27.471 -0.346) 27.497 6.232 ( -0.216 -0.011 -0.139) 0.257 6.232 ( 0.216 -0.011 -0.139) 0.257 6.247 ( -0.056 0.131 0.195) 0.241 6.247 ( 0.056 0.131 0.195) 0.241 6.492 ( -0.022 1.467 -0.387) 1.517 6.492 ( 0.022 1.467 -0.387) 1.517 6.526 ( -0.449 1.928 0.439) 2.027 6.526 ( 0.449 1.928 0.439) 2.027 6.587 ( -0.451 5.049 -0.151) 5.072 6.587 ( 0.451 5.049 -0.151) 5.072 6.604 ( -0.794 6.594 0.106) 6.643 6.604 ( 0.794 6.594 0.106) 6.643 6.944 ( -1.495 -1.556 -0.451) 2.205 6.944 ( 1.495 -1.556 -0.451) 2.205 6.982 ( -1.734 -2.303 0.439) 2.916 6.982 ( 1.734 -2.303 0.439) 2.916 7.335 ( -1.301 -1.650 1.347) 2.496 7.335 ( 1.301 -1.650 1.347) 2.496 7.372 ( -0.725 -2.191 -1.365) 2.681 7.372 ( 0.725 -2.191 -1.365) 2.681 8.273 ( -2.276 -19.902 0.985) 20.056 8.273 ( 2.276 -19.902 0.985) 20.056 8.315 ( -4.163 -19.331 -1.014) 19.800 8.315 ( 4.163 -19.331 -1.014) 19.800 10.155 ( -0.372 -19.377 -0.099) 19.380 10.155 ( 0.372 -19.377 -0.099) 19.380 10.220 ( -0.538 -17.034 0.194) 17.044 10.220 ( 0.538 -17.034 0.194) 17.044 10.335 ( -0.659 -5.971 -0.048) 6.008 10.335 ( 0.659 -5.971 -0.048) 6.008 10.512 ( -0.972 -7.510 -0.019) 7.573 10.512 ( 0.972 -7.510 -0.019) 7.573 11.112 ( -0.427 -4.091 0.035) 4.113 11.112 ( 0.427 -4.091 0.035) 4.113 11.190 ( -0.202 -4.471 -0.039) 4.475 11.190 ( 0.202 -4.471 -0.039) 4.475 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 14.118 5.014) 14.982 1.476 ( 0.000 9.632 -3.286) 10.177 1.591 ( 0.000 3.698 2.353) 4.383 1.626 ( 0.000 8.801 -1.089) 8.868 1.668 ( 0.000 9.537 1.668) 9.682 1.734 ( 0.000 3.142 -3.873) 4.987 2.079 ( 0.000 5.567 3.555) 6.605 2.128 ( 0.000 6.004 -0.709) 6.046 2.199 ( 0.000 15.256 -0.102) 15.257 2.200 ( 0.000 18.725 -0.300) 18.728 2.372 ( 0.000 2.201 0.373) 2.232 2.401 ( 0.000 2.073 -2.594) 3.321 2.430 ( 0.000 4.444 2.735) 5.218 2.471 ( 0.000 0.651 -0.663) 0.929 2.636 ( 0.000 -4.289 2.814) 5.129 2.712 ( 0.000 0.427 -4.310) 4.331 2.763 ( 0.000 10.493 1.015) 10.542 2.797 ( 0.000 9.235 -1.864) 9.421 2.928 ( 0.000 -5.413 0.019) 5.413 2.953 ( 0.000 -4.767 -1.290) 4.938 3.002 ( 0.000 5.159 -1.603) 5.402 3.011 ( 0.000 6.003 -3.102) 6.757 3.208 ( 0.000 5.927 4.168) 7.246 3.225 ( 0.000 1.284 2.762) 3.045 3.498 ( 0.000 8.866 0.155) 8.868 3.517 ( 0.000 5.843 -1.343) 5.995 3.674 ( 0.000 6.299 0.141) 6.300 3.678 ( 0.000 3.618 -0.142) 3.620 3.941 ( 0.000 9.601 3.473) 10.209 4.018 ( 0.000 8.210 -3.752) 9.026 4.151 ( 0.000 4.705 2.239) 5.211 4.192 ( 0.000 3.685 -1.672) 4.047 4.755 ( 0.000 22.929 0.027) 22.929 4.759 ( 0.000 23.046 -0.293) 23.048 4.792 ( 0.000 22.056 1.759) 22.126 4.826 ( 0.000 21.667 -1.365) 21.710 6.150 ( 0.000 -1.847 0.346) 1.879 6.161 ( 0.000 -2.131 -0.727) 2.252 6.221 ( 0.000 -1.509 1.343) 2.020 6.246 ( 0.000 -0.733 -0.975) 1.220 6.531 ( 0.000 -0.971 0.484) 1.085 6.543 ( 0.000 0.968 -0.649) 1.165 6.562 ( 0.000 1.895 0.202) 1.905 6.564 ( 0.000 2.269 -0.008) 2.269 6.646 ( 0.000 8.933 0.067) 8.933 6.651 ( 0.000 9.459 -0.321) 9.464 6.668 ( 0.000 -0.746 0.463) 0.877 6.677 ( 0.000 -1.187 -0.389) 1.249 6.851 ( 0.000 10.564 1.387) 10.654 6.877 ( 0.000 10.723 -0.997) 10.769 7.105 ( 0.000 -5.042 0.339) 5.053 7.112 ( 0.000 -4.904 -0.315) 4.914 7.289 ( 0.000 1.688 0.095) 1.690 7.295 ( 0.000 -0.802 -0.448) 0.919 7.354 ( 0.000 -1.436 0.143) 1.443 7.356 ( 0.000 -1.161 -0.001) 1.161 7.718 ( 0.000 -23.557 -0.003) 23.557 7.725 ( 0.000 -26.292 -0.769) 26.303 7.858 ( 0.000 -32.139 2.253) 32.218 7.897 ( 0.000 -34.295 -1.402) 34.324 9.729 ( 0.000 -14.599 1.042) 14.636 9.762 ( 0.000 -14.461 -2.287) 14.641 9.918 ( 0.000 -13.147 4.568) 13.918 10.007 ( 0.000 -13.016 -3.733) 13.541 10.179 ( 0.000 -3.167 0.943) 3.305 10.211 ( 0.000 -3.470 -2.485) 4.268 10.385 ( 0.000 -5.001 4.666) 6.840 10.462 ( 0.000 -5.326 -2.768) 6.003 10.985 ( 0.000 -7.426 0.605) 7.451 10.999 ( 0.000 -8.016 -0.710) 8.047 11.056 ( 0.000 -9.298 0.277) 9.302 11.060 ( 0.000 -9.767 -0.173) 9.769 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -2.668 11.642 2.044) 12.118 1.389 ( -6.966 10.288 -0.015) 12.425 1.564 ( -2.567 11.132 1.713) 11.551 1.621 ( 2.225 7.116 -2.122) 7.752 1.701 ( 1.119 7.663 1.998) 7.998 1.762 ( 1.605 2.539 -2.942) 4.205 2.037 ( -4.670 5.814 4.274) 8.595 2.074 ( -4.695 8.285 0.896) 9.565 2.116 ( -6.601 16.998 0.962) 18.260 2.158 ( -4.221 11.031 -2.058) 11.989 2.281 ( -7.544 2.582 -0.544) 7.992 2.298 ( -7.108 0.650 -3.436) 7.922 2.476 ( 0.730 1.336 1.246) 1.968 2.502 ( 1.911 1.897 -1.209) 2.952 2.557 ( -4.924 -2.700 4.942) 7.481 2.668 ( -3.782 0.092 -4.937) 6.220 2.786 ( 0.941 6.082 0.824) 6.209 2.810 ( 2.389 6.541 -1.206) 7.068 2.895 ( 0.241 2.406 0.359) 2.444 2.918 ( -0.487 5.498 -1.766) 5.796 3.135 ( 8.108 6.216 -0.376) 10.224 3.149 ( 8.946 5.587 -1.737) 10.690 3.282 ( 6.651 -0.093 2.928) 7.267 3.292 ( 6.415 0.946 2.252) 6.864 3.487 ( -0.973 8.922 0.064) 8.975 3.513 ( -0.391 6.025 -2.139) 6.405 3.712 ( 3.424 4.678 0.448) 5.815 3.718 ( 3.692 2.585 -0.097) 4.508 3.955 ( 1.524 9.104 3.092) 9.735 4.025 ( 0.715 7.787 -3.458) 8.550 4.147 ( -0.378 4.951 2.369) 5.501 4.189 ( -0.378 3.929 -1.611) 4.263 4.749 ( -0.535 23.042 0.167) 23.049 4.755 ( -0.471 22.438 -0.296) 22.445 4.788 ( -0.355 22.268 1.490) 22.321 4.818 ( -0.741 21.676 -1.264) 21.726 6.161 ( 1.099 -1.871 0.306) 2.192 6.171 ( 0.971 -2.055 -0.647) 2.363 6.226 ( 0.377 -1.491 1.184) 1.941 6.247 ( 0.014 -0.813 -0.799) 1.140 6.525 ( -0.835 -0.499 0.210) 0.995 6.536 ( -0.992 0.380 -0.826) 1.345 6.545 ( -0.758 0.486 0.685) 1.131 6.556 ( -0.497 0.591 -0.258) 0.814 6.654 ( 1.218 8.687 0.561) 8.790 6.670 ( 1.741 8.793 -0.898) 9.008 6.707 ( 3.606 0.577 0.945) 3.772 6.723 ( 3.906 0.569 -0.530) 3.983 6.843 ( -0.762 9.995 1.081) 10.082 6.864 ( -1.259 10.289 -0.839) 10.399 7.078 ( -2.626 -4.629 0.649) 5.362 7.092 ( -2.210 -4.462 -0.626) 5.019 7.294 ( 0.458 1.214 0.350) 1.344 7.304 ( 0.829 -0.879 -0.570) 1.336 7.350 ( -0.468 -1.059 0.171) 1.171 7.354 ( -0.054 -1.093 -0.127) 1.102 7.725 ( 0.723 -24.341 -0.186) 24.352 7.727 ( 0.250 -26.422 -0.395) 26.426 7.841 ( -1.621 -31.781 2.119) 31.892 7.880 ( -1.694 -33.655 -1.457) 33.729 9.740 ( 1.049 -14.679 0.881) 14.743 9.770 ( 0.728 -14.366 -2.121) 14.540 9.909 ( -0.901 -13.217 4.212) 13.902 9.987 ( -1.854 -12.689 -3.160) 13.207 10.196 ( 1.564 -3.377 0.651) 3.778 10.223 ( 1.190 -3.468 -2.238) 4.296 10.379 ( -0.560 -5.065 4.272) 6.649 10.449 ( -1.251 -5.242 -2.537) 5.956 10.984 ( -0.086 -7.512 0.533) 7.532 10.996 ( -0.287 -8.040 -0.597) 8.067 11.053 ( -0.256 -9.182 0.218) 9.188 11.057 ( -0.331 -9.556 -0.156) 9.563 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -5.271 11.959 1.040) 13.111 1.284 ( -5.372 9.182 -1.304) 10.718 1.572 ( 2.621 10.274 4.579) 11.550 1.667 ( 1.981 5.668 -0.755) 6.052 1.691 ( -1.466 8.766 0.840) 8.927 1.768 ( -1.141 5.826 -3.965) 7.139 1.930 ( -5.063 7.048 1.822) 8.867 1.991 ( -4.392 3.458 -1.587) 5.811 2.006 ( -4.410 13.091 3.404) 14.227 2.030 ( -6.851 6.545 0.787) 9.508 2.160 ( -4.263 5.552 -0.459) 7.015 2.180 ( -4.313 5.460 -1.805) 7.188 2.476 ( -0.141 1.446 1.926) 2.412 2.499 ( -1.421 0.579 2.633) 3.047 2.529 ( 1.043 2.137 -2.958) 3.795 2.603 ( -2.895 1.743 -5.682) 6.611 2.809 ( 1.639 2.620 2.209) 3.799 2.853 ( 0.962 2.480 -1.412) 3.012 2.896 ( 0.543 3.928 1.835) 4.369 2.927 ( 0.264 5.303 -0.890) 5.384 3.287 ( 7.411 10.088 0.815) 12.544 3.303 ( 7.091 9.144 -0.861) 11.603 3.403 ( 3.576 1.365 1.367) 4.065 3.406 ( 5.513 0.584 1.524) 5.749 3.463 ( -1.700 8.407 -0.170) 8.578 3.503 ( -0.739 5.501 -3.000) 6.309 3.782 ( 3.392 1.087 0.376) 3.581 3.792 ( 3.317 0.261 -0.503) 3.365 3.996 ( 2.615 8.005 2.305) 8.731 4.043 ( 0.985 6.985 -2.154) 7.376 4.137 ( -0.478 5.454 2.109) 5.867 4.173 ( -1.286 4.564 -1.315) 4.921 4.738 ( -0.457 22.898 0.285) 22.905 4.743 ( -0.629 22.055 -0.075) 22.064 4.781 ( -0.245 22.299 0.706) 22.311 4.800 ( -1.079 21.733 -0.890) 21.778 6.188 ( 1.635 -1.793 0.157) 2.431 6.194 ( 1.360 -1.832 -0.425) 2.320 6.231 ( 0.009 -1.488 0.736) 1.660 6.242 ( -0.562 -1.112 -0.381) 1.303 6.505 ( -0.898 -0.760 -0.080) 1.179 6.511 ( -1.167 -0.953 -0.619) 1.629 6.542 ( 0.063 -0.112 0.580) 0.594 6.549 ( -0.269 -0.098 0.020) 0.287 6.690 ( 2.407 8.491 0.769) 8.859 6.711 ( 2.349 8.877 -1.152) 9.255 6.772 ( 1.479 5.347 1.377) 5.716 6.797 ( 1.841 5.223 -0.849) 5.603 6.836 ( 1.371 4.525 0.542) 4.759 6.849 ( 1.872 4.530 -0.619) 4.941 7.011 ( -4.235 -3.558 0.872) 5.600 7.030 ( -4.229 -3.250 -0.793) 5.392 7.305 ( 0.612 0.348 0.674) 0.974 7.319 ( 0.442 -0.904 -0.609) 1.176 7.342 ( -0.117 -0.494 0.343) 0.613 7.353 ( -0.098 -0.565 -0.537) 0.786 7.734 ( 0.681 -27.474 0.463) 27.486 7.746 ( 1.307 -26.204 -0.520) 26.242 7.804 ( -2.017 -30.716 1.618) 30.825 7.838 ( -2.480 -31.863 -1.482) 31.994 9.764 ( 1.343 -14.700 0.697) 14.778 9.786 ( 0.757 -14.243 -1.506) 14.342 9.892 ( -0.497 -13.195 2.793) 13.496 9.945 ( -2.417 -12.585 -2.150) 12.994 10.228 ( 1.685 -3.282 0.665) 3.749 10.250 ( 1.216 -3.245 -1.434) 3.750 10.369 ( -0.174 -5.408 2.745) 6.067 10.418 ( -1.941 -5.253 -1.829) 5.891 10.982 ( -0.020 -7.710 0.334) 7.717 10.989 ( -0.362 -8.035 -0.307) 8.049 11.048 ( -0.234 -8.973 0.085) 8.977 11.050 ( -0.345 -9.153 -0.112) 9.161 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.994 10.305 0.017) 10.353 1.216 ( 0.994 10.305 0.017) 10.353 1.630 ( -3.071 5.468 4.476) 7.705 1.630 ( 3.071 5.468 4.476) 7.705 1.728 ( -2.741 8.363 -4.185) 9.745 1.728 ( 2.741 8.363 -4.185) 9.745 1.891 ( -2.214 7.814 -2.080) 8.384 1.891 ( 2.214 7.814 -2.080) 8.384 1.979 ( -0.450 7.770 4.280) 8.883 1.979 ( 0.450 7.770 4.280) 8.883 2.128 ( -0.840 6.527 -0.526) 6.602 2.128 ( 0.840 6.527 -0.526) 6.602 2.480 ( -0.629 1.425 1.632) 2.256 2.480 ( 0.629 1.425 1.632) 2.256 2.557 ( -1.957 2.371 -4.862) 5.752 2.557 ( 1.957 2.371 -4.862) 5.752 2.841 ( -1.517 1.662 2.198) 3.145 2.841 ( 1.517 1.662 2.198) 3.145 2.918 ( -1.107 4.111 -0.559) 4.294 2.918 ( 1.107 4.111 -0.559) 4.294 3.395 ( -2.702 6.232 1.175) 6.894 3.395 ( 2.702 6.232 1.175) 6.894 3.412 ( -3.085 10.420 -0.078) 10.868 3.412 ( 3.085 10.420 -0.078) 10.868 3.480 ( -2.122 2.486 -1.366) 3.542 3.480 ( 2.122 2.486 -1.366) 3.542 3.822 ( -0.413 -0.953 -0.464) 1.138 3.822 ( 0.413 -0.953 -0.464) 1.138 4.041 ( -1.564 6.901 0.898) 7.132 4.041 ( 1.564 6.901 0.898) 7.132 4.144 ( -1.365 5.369 -0.159) 5.542 4.144 ( 1.365 5.369 -0.159) 5.542 4.735 ( -0.157 22.489 0.196) 22.491 4.735 ( 0.157 22.489 0.196) 22.491 4.783 ( -0.515 21.935 -0.202) 21.942 4.783 ( 0.515 21.935 -0.202) 21.942 6.213 ( -0.151 -1.478 -0.177) 1.496 6.213 ( 0.151 -1.478 -0.177) 1.496 6.228 ( -0.384 -1.633 0.208) 1.691 6.228 ( 0.384 -1.633 0.208) 1.691 6.498 ( -0.188 -1.210 -0.341) 1.271 6.498 ( 0.188 -1.210 -0.341) 1.271 6.545 ( -0.206 -0.201 0.374) 0.472 6.545 ( 0.206 -0.201 0.374) 0.472 6.733 ( -1.366 8.568 0.147) 8.677 6.733 ( 1.366 8.568 0.147) 8.677 6.775 ( -1.435 9.607 -0.141) 9.715 6.775 ( 1.435 9.607 -0.141) 9.715 6.911 ( -2.585 -1.679 0.010) 3.083 6.911 ( 2.585 -1.679 0.010) 3.083 6.944 ( -2.717 -1.599 -0.025) 3.153 6.944 ( 2.717 -1.599 -0.025) 3.153 7.316 ( -0.535 -0.389 0.395) 0.770 7.316 ( 0.535 -0.389 0.395) 0.770 7.348 ( -0.407 -0.262 -0.449) 0.661 7.348 ( 0.407 -0.262 -0.449) 0.661 7.753 ( -1.080 -28.717 0.976) 28.754 7.753 ( 1.080 -28.717 0.976) 28.754 7.795 ( -1.694 -29.500 -0.940) 29.563 7.795 ( 1.694 -29.500 -0.940) 29.563 9.786 ( -0.801 -14.448 0.143) 14.471 9.786 ( 0.801 -14.448 0.143) 14.471 9.903 ( -1.663 -12.877 -0.271) 12.986 9.903 ( 1.663 -12.877 -0.271) 12.986 10.254 ( -0.786 -3.028 0.280) 3.141 10.254 ( 0.786 -3.028 0.280) 3.141 10.382 ( -1.527 -5.548 -0.157) 5.757 10.382 ( 1.527 -5.548 -0.157) 5.757 10.984 ( -0.195 -7.913 0.039) 7.916 10.984 ( 0.195 -7.913 0.039) 7.916 11.046 ( -0.060 -8.922 -0.038) 8.922 11.046 ( 0.060 -8.922 -0.038) 8.922 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.000 4.018 0.823) 4.102 1.600 ( 0.000 2.738 -1.947) 3.360 1.653 ( 0.000 2.377 1.683) 2.913 1.687 ( 0.000 0.050 -1.343) 1.344 1.872 ( 0.000 6.926 1.455) 7.077 1.892 ( 0.000 10.900 -0.063) 10.900 2.198 ( 0.000 1.665 1.268) 2.092 2.262 ( 0.000 6.866 -3.442) 7.680 2.327 ( 0.000 2.496 4.518) 5.162 2.407 ( 0.000 2.543 1.455) 2.929 2.412 ( 0.000 0.443 -2.244) 2.287 2.439 ( 0.000 -1.105 1.767) 2.084 2.502 ( 0.000 -3.693 -0.115) 3.694 2.558 ( 0.000 -2.309 -3.529) 4.217 2.605 ( 0.000 14.930 0.133) 14.931 2.606 ( 0.000 5.724 -0.432) 5.740 2.760 ( 0.000 -5.981 1.824) 6.253 2.820 ( 0.000 -4.147 -4.359) 6.017 2.972 ( 0.000 3.199 1.026) 3.360 2.985 ( 0.000 4.965 -0.178) 4.968 3.070 ( 0.000 -1.354 3.498) 3.751 3.129 ( 0.000 2.623 -2.191) 3.418 3.418 ( 0.000 15.485 1.599) 15.568 3.436 ( 0.000 14.283 0.196) 14.284 3.612 ( 0.000 3.982 0.459) 4.009 3.648 ( 0.000 4.995 -2.936) 5.794 3.773 ( 0.000 6.343 2.575) 6.846 3.815 ( 0.000 7.037 -1.495) 7.194 4.144 ( 0.000 9.761 1.520) 9.879 4.181 ( 0.000 7.419 -2.015) 7.687 4.249 ( 0.000 4.849 1.118) 4.976 4.266 ( 0.000 3.611 -0.610) 3.662 4.991 ( 0.000 -0.514 1.265) 1.365 5.017 ( 0.000 0.288 -1.058) 1.097 5.103 ( 0.000 3.856 0.363) 3.873 5.112 ( 0.000 3.122 -0.470) 3.157 6.128 ( 0.000 -0.148 -0.037) 0.153 6.132 ( 0.000 -0.586 -0.478) 0.756 6.184 ( 0.000 -1.767 1.691) 2.446 6.216 ( 0.000 -1.975 -1.294) 2.361 6.471 ( 0.000 -4.234 1.473) 4.483 6.503 ( 0.000 -3.839 -1.454) 4.105 6.585 ( 0.000 -0.596 0.107) 0.606 6.588 ( 0.000 -0.459 -0.184) 0.494 6.677 ( 0.000 1.376 0.039) 1.377 6.677 ( 0.000 1.392 0.037) 1.393 6.815 ( 0.000 3.765 0.786) 3.846 6.834 ( 0.000 5.359 -0.929) 5.439 6.974 ( 0.000 -4.121 0.239) 4.128 6.985 ( 0.000 -4.799 -0.811) 4.867 7.042 ( 0.000 -5.420 2.050) 5.795 7.064 ( 0.000 7.901 0.699) 7.932 7.129 ( 0.000 -19.770 -0.981) 19.795 7.154 ( 0.000 -7.615 -2.708) 8.082 7.258 ( 0.000 -7.860 1.620) 8.025 7.268 ( 0.000 -11.494 0.629) 11.512 7.384 ( 0.000 0.075 -0.538) 0.543 7.385 ( 0.000 -3.306 -0.463) 3.338 7.433 ( 0.000 -0.178 1.434) 1.444 7.457 ( 0.000 -1.292 -0.833) 1.537 9.517 ( 0.000 -6.840 0.984) 6.910 9.548 ( 0.000 -7.228 -2.064) 7.517 9.705 ( 0.000 -8.096 3.852) 8.965 9.778 ( 0.000 -9.494 -3.008) 9.959 10.122 ( 0.000 -2.309 0.799) 2.444 10.148 ( 0.000 -2.675 -1.829) 3.241 10.300 ( 0.000 -3.215 3.541) 4.783 10.362 ( 0.000 -4.311 -2.339) 4.905 10.818 ( 0.000 -8.224 0.319) 8.231 10.825 ( 0.000 -8.292 -0.352) 8.299 10.861 ( 0.000 -9.136 0.087) 9.136 10.862 ( 0.000 -9.036 -0.048) 9.036 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -4.668 3.812 0.895) 6.093 1.542 ( -4.572 4.690 -1.198) 6.659 1.672 ( 0.733 1.145 1.127) 1.766 1.691 ( -0.002 -0.040 0.035) 0.053 1.860 ( -0.149 6.680 1.291) 6.805 1.908 ( 0.827 9.364 -2.365) 9.693 2.139 ( -4.944 1.994 0.832) 5.396 2.196 ( -5.232 6.195 -3.447) 8.811 2.287 ( -2.949 8.057 5.102) 9.982 2.361 ( -3.578 5.903 -1.382) 7.040 2.415 ( -0.287 2.569 2.714) 3.748 2.455 ( 0.006 -1.275 3.057) 3.312 2.474 ( -2.261 2.176 -0.910) 3.267 2.537 ( -2.799 6.825 -0.135) 7.378 2.554 ( -4.081 12.685 -0.489) 13.334 2.588 ( -0.956 -3.012 -5.887) 6.682 2.818 ( 3.646 -1.936 2.256) 4.704 2.882 ( 4.366 -2.207 -3.574) 6.058 2.961 ( -1.670 2.581 1.859) 3.593 2.987 ( 1.136 0.713 -0.384) 1.395 3.135 ( 6.865 -4.016 1.732) 8.139 3.170 ( 4.969 -0.286 -1.480) 5.192 3.449 ( 2.385 11.457 1.506) 11.799 3.472 ( 3.010 11.717 -0.178) 12.099 3.617 ( 0.456 5.139 0.863) 5.231 3.659 ( 1.031 7.075 -2.726) 7.652 3.785 ( 1.234 4.979 2.404) 5.665 3.825 ( 0.937 6.134 -1.432) 6.368 4.152 ( 0.829 9.565 1.220) 9.678 4.183 ( 0.226 7.388 -1.760) 7.599 4.251 ( 0.128 5.021 1.229) 5.170 4.270 ( 0.267 3.929 -0.677) 3.996 4.991 ( 0.096 -0.158 1.195) 1.209 5.016 ( -0.026 0.623 -1.029) 1.204 5.091 ( -1.238 3.557 0.403) 3.788 5.101 ( -1.165 2.966 -0.491) 3.225 6.136 ( 0.842 -0.422 0.048) 0.943 6.142 ( 0.958 -0.654 -0.517) 1.270 6.189 ( 0.432 -1.759 1.491) 2.346 6.216 ( -0.056 -1.980 -1.052) 2.243 6.467 ( -0.484 -4.200 1.186) 4.391 6.496 ( -0.829 -3.598 -1.542) 4.001 6.551 ( -2.357 -0.442 0.492) 2.448 6.560 ( -1.850 -0.437 -0.298) 1.925 6.716 ( 3.407 0.699 0.710) 3.550 6.730 ( 3.965 0.279 -0.633) 4.025 6.827 ( 1.200 3.703 1.076) 4.039 6.852 ( 1.717 4.670 -1.230) 5.125 6.964 ( -1.050 -3.101 0.552) 3.320 6.979 ( -0.647 -3.583 -0.877) 3.745 7.028 ( -1.381 -2.981 1.615) 3.661 7.047 ( -1.691 6.926 0.140) 7.131 7.136 ( 0.820 -18.176 -0.313) 18.198 7.161 ( 0.647 -9.222 -2.409) 9.554 7.248 ( -1.010 -9.807 1.154) 9.926 7.255 ( -1.372 -12.163 0.560) 12.253 7.377 ( -0.397 -2.292 0.700) 2.429 7.394 ( 0.475 -0.570 -0.900) 1.166 7.427 ( -0.550 -0.324 0.840) 1.055 7.444 ( -1.291 -1.159 -0.705) 1.873 9.525 ( 0.746 -7.039 0.990) 7.147 9.556 ( 0.778 -7.209 -2.138) 7.560 9.695 ( -0.939 -8.107 3.767) 8.989 9.764 ( -1.351 -9.200 -2.835) 9.721 10.137 ( 1.494 -2.362 0.669) 2.874 10.160 ( 1.250 -2.663 -1.661) 3.378 10.293 ( -0.743 -3.271 3.359) 4.747 10.352 ( -1.123 -4.229 -2.205) 4.900 10.815 ( -0.215 -8.267 0.278) 8.274 10.822 ( -0.324 -8.316 -0.292) 8.327 10.859 ( -0.189 -9.155 0.080) 9.158 10.861 ( -0.185 -9.057 -0.062) 9.059 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -3.676 5.537 1.251) 6.763 1.454 ( -4.218 6.928 -0.839) 8.154 1.672 ( -0.459 0.505 1.780) 1.906 1.683 ( -0.745 -1.225 1.101) 1.808 1.880 ( 2.171 7.194 -1.101) 7.595 1.919 ( 0.551 8.591 -4.533) 9.729 2.061 ( -2.916 8.339 0.331) 8.840 2.096 ( -5.099 8.348 -2.321) 10.053 2.238 ( -1.543 10.822 6.105) 12.520 2.311 ( -1.206 10.030 0.279) 10.106 2.349 ( -5.905 13.943 3.616) 15.568 2.401 ( -4.200 11.084 1.689) 11.973 2.454 ( -0.019 -2.014 0.807) 2.169 2.488 ( -1.923 0.835 0.113) 2.099 2.522 ( 0.577 1.256 -2.673) 3.009 2.568 ( -1.210 -2.594 -6.864) 7.436 2.865 ( 1.630 1.910 2.592) 3.608 2.917 ( -1.017 2.162 -0.419) 2.426 2.957 ( 1.723 0.176 0.571) 1.823 2.998 ( -0.138 0.231 -1.517) 1.540 3.297 ( 8.914 -5.675 0.482) 10.578 3.311 ( 8.394 -4.759 -0.808) 9.683 3.478 ( 0.066 3.947 1.127) 4.105 3.507 ( -0.358 3.475 -1.478) 3.793 3.633 ( 1.461 9.444 2.358) 9.843 3.675 ( 0.348 10.422 -1.085) 10.484 3.814 ( 1.583 2.977 0.846) 3.476 3.841 ( 0.492 4.403 -1.374) 4.638 4.174 ( 1.329 8.795 0.766) 8.928 4.192 ( 0.591 7.244 -0.941) 7.328 4.252 ( 0.070 5.540 1.083) 5.645 4.271 ( -0.315 4.743 -0.676) 4.801 4.998 ( 0.752 0.838 0.986) 1.496 5.019 ( 0.480 1.571 -0.903) 1.874 5.059 ( -1.908 2.651 0.503) 3.304 5.071 ( -1.771 2.541 -0.570) 3.150 6.159 ( 1.443 -0.950 0.123) 1.732 6.165 ( 1.350 -0.928 -0.459) 1.701 6.195 ( 0.112 -1.673 0.868) 1.888 6.210 ( -0.673 -1.882 -0.474) 2.054 6.454 ( -0.613 -3.654 0.502) 3.739 6.471 ( -1.521 -2.611 -1.058) 3.202 6.523 ( -0.610 -1.649 0.636) 1.870 6.532 ( -0.993 -1.300 -0.216) 1.650 6.787 ( 3.879 -0.796 0.923) 4.066 6.808 ( 3.960 -1.219 -1.002) 4.263 6.858 ( 1.823 1.808 1.272) 2.866 6.888 ( 1.354 0.777 -1.470) 2.144 6.935 ( -1.640 1.395 0.902) 2.335 6.958 ( -1.637 0.231 -1.062) 1.965 6.992 ( -2.018 4.036 1.361) 4.713 7.012 ( -1.762 5.577 -0.438) 5.865 7.159 ( 1.481 -16.280 0.153) 16.348 7.176 ( 0.903 -12.413 -1.438) 12.529 7.221 ( -1.828 -14.709 0.550) 14.832 7.225 ( -1.446 -12.997 0.197) 13.078 7.370 ( -0.185 -1.314 1.578) 2.061 7.401 ( -0.037 -1.294 -1.266) 1.810 7.412 ( -1.289 0.177 0.235) 1.323 7.418 ( -0.561 -0.905 -0.330) 1.115 9.544 ( 1.235 -7.338 0.953) 7.502 9.572 ( 0.568 -7.265 -1.758) 7.496 9.678 ( -0.408 -8.157 2.732) 8.612 9.730 ( -2.146 -8.673 -2.140) 9.187 10.171 ( 1.940 -2.273 0.686) 3.066 10.192 ( 1.789 -2.431 -1.339) 3.302 10.276 ( -0.833 -3.645 2.570) 4.537 10.321 ( -2.020 -4.124 -1.737) 4.910 10.811 ( -0.168 -8.337 0.173) 8.340 10.815 ( -0.341 -8.354 -0.141) 8.362 10.855 ( -0.184 -9.196 0.040) 9.198 10.856 ( -0.227 -9.122 -0.071) 9.125 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.814 7.577 0.370) 7.629 1.402 ( 0.814 7.577 0.370) 7.629 1.669 ( -0.398 -0.607 1.572) 1.732 1.669 ( 0.398 -0.607 1.572) 1.732 1.924 ( -1.206 10.283 -3.678) 10.987 1.924 ( 1.206 10.283 -3.678) 10.987 2.028 ( -0.648 8.419 -0.967) 8.499 2.028 ( 0.648 8.419 -0.967) 8.499 2.252 ( -3.181 13.386 6.328) 15.144 2.252 ( 3.181 13.386 6.328) 15.144 2.329 ( -2.692 12.063 -0.068) 12.360 2.329 ( 2.692 12.063 -0.068) 12.360 2.463 ( -0.857 -1.923 0.969) 2.318 2.463 ( 0.857 -1.923 0.969) 2.318 2.543 ( -1.342 -0.963 -5.249) 5.502 2.543 ( 1.342 -0.963 -5.249) 5.502 2.892 ( -1.375 1.840 2.239) 3.208 2.892 ( 1.375 1.840 2.239) 3.208 2.985 ( -1.142 0.970 -1.474) 2.102 2.985 ( 1.142 0.970 -1.474) 2.102 3.435 ( -4.198 -2.326 0.172) 4.802 3.435 ( 4.198 -2.326 0.172) 4.802 3.448 ( -4.999 -2.850 -0.794) 5.809 3.448 ( 4.999 -2.850 -0.794) 5.809 3.665 ( -1.392 11.259 1.485) 11.441 3.665 ( 1.392 11.259 1.485) 11.441 3.838 ( -0.796 3.084 -0.968) 3.329 3.838 ( 0.796 3.084 -0.968) 3.329 4.194 ( -0.575 7.601 0.314) 7.629 4.194 ( 0.575 7.601 0.314) 7.629 4.259 ( -0.700 5.621 -0.072) 5.665 4.259 ( 0.700 5.621 -0.072) 5.665 5.021 ( -1.443 2.495 0.609) 2.946 5.021 ( 1.443 2.495 0.609) 2.946 5.040 ( -1.184 1.497 -0.621) 2.007 5.040 ( 1.184 1.497 -0.621) 2.007 6.184 ( -0.383 -1.196 -0.112) 1.261 6.184 ( 0.383 -1.196 -0.112) 1.261 6.192 ( -0.472 -1.655 0.123) 1.725 6.192 ( 0.472 -1.655 0.123) 1.725 6.451 ( -0.409 -2.830 -0.170) 2.864 6.451 ( 0.409 -2.830 -0.170) 2.864 6.521 ( -0.252 -1.966 0.174) 1.990 6.521 ( 0.252 -1.966 0.174) 1.990 6.856 ( -2.639 -3.374 0.562) 4.320 6.856 ( 2.639 -3.374 0.562) 4.320 6.873 ( -1.526 -2.794 -0.333) 3.201 6.873 ( 1.526 -2.794 -0.333) 3.201 6.929 ( -0.732 5.679 -0.279) 5.733 6.929 ( 0.732 5.679 -0.279) 5.733 6.981 ( -1.145 8.243 0.123) 8.323 6.981 ( 1.145 8.243 0.123) 8.323 7.187 ( -1.229 -15.692 0.205) 15.741 7.187 ( 1.229 -15.692 0.205) 15.741 7.199 ( -1.029 -14.866 -0.293) 14.904 7.199 ( 1.029 -14.866 -0.293) 14.904 7.378 ( -1.127 -0.734 0.552) 1.454 7.378 ( 1.127 -0.734 0.552) 1.454 7.411 ( -0.329 -0.589 -0.510) 0.846 7.411 ( 0.329 -0.589 -0.510) 0.846 9.567 ( -0.992 -7.401 0.163) 7.469 9.567 ( 0.992 -7.401 0.163) 7.469 9.691 ( -1.665 -8.302 -0.277) 8.471 9.691 ( 1.665 -8.302 -0.277) 8.471 10.203 ( -0.976 -1.990 0.387) 2.250 10.203 ( 0.976 -1.990 0.387) 2.250 10.282 ( -1.702 -4.217 -0.285) 4.556 10.282 ( 1.702 -4.217 -0.285) 4.556 10.810 ( -0.095 -8.367 0.030) 8.368 10.810 ( 0.095 -8.367 0.030) 8.368 10.853 ( -0.040 -9.191 -0.030) 9.191 10.853 ( 0.040 -9.191 -0.030) 9.191 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.000 0.965 -0.159) 0.978 1.624 ( 0.000 0.247 -1.170) 1.196 1.677 ( 0.000 0.097 0.815) 0.821 1.677 ( 0.000 -0.656 0.727) 0.979 1.934 ( 0.000 -0.709 0.965) 1.198 1.980 ( 0.000 -3.521 -3.080) 4.679 2.160 ( 0.000 0.302 3.395) 3.409 2.267 ( 0.000 -5.434 -5.897) 8.019 2.374 ( 0.000 -0.103 4.960) 4.961 2.423 ( 0.000 1.909 5.716) 6.027 2.476 ( 0.000 3.375 -4.031) 5.257 2.529 ( 0.000 10.464 2.343) 10.723 2.551 ( 0.000 5.270 -3.878) 6.544 2.581 ( 0.000 7.332 -1.759) 7.540 2.657 ( 0.000 -1.648 2.099) 2.669 2.705 ( 0.000 -5.206 -3.872) 6.488 2.775 ( 0.000 3.996 2.798) 4.878 2.841 ( 0.000 6.637 -3.071) 7.313 2.981 ( 0.000 -6.159 5.718) 8.404 3.034 ( 0.000 2.697 2.501) 3.678 3.051 ( 0.000 0.316 -0.982) 1.032 3.107 ( 0.000 -2.942 -4.344) 5.246 3.655 ( 0.000 6.000 1.927) 6.302 3.693 ( 0.000 7.652 -1.062) 7.725 3.738 ( 0.000 6.924 -0.408) 6.936 3.749 ( 0.000 9.687 -0.872) 9.727 3.924 ( 0.000 7.438 1.512) 7.590 3.952 ( 0.000 6.032 -1.105) 6.132 4.318 ( 0.000 6.551 0.020) 6.551 4.323 ( 0.000 7.554 -0.432) 7.567 4.349 ( 0.000 4.680 0.238) 4.686 4.350 ( 0.000 4.953 0.203) 4.957 4.775 ( 0.000 -16.627 1.647) 16.709 4.809 ( 0.000 -16.700 -1.364) 16.756 4.909 ( 0.000 -19.113 0.178) 19.114 4.915 ( 0.000 -18.906 -0.425) 18.911 6.130 ( 0.000 -0.097 0.371) 0.384 6.143 ( 0.000 0.858 -0.817) 1.185 6.168 ( 0.000 0.731 0.662) 0.986 6.178 ( 0.000 -0.855 -0.224) 0.884 6.379 ( 0.000 -4.399 1.270) 4.578 6.407 ( 0.000 -5.162 -1.315) 5.327 6.561 ( 0.000 -1.241 -0.003) 1.241 6.563 ( 0.000 -1.365 -0.109) 1.369 6.674 ( 0.000 -1.374 0.440) 1.442 6.686 ( 0.000 -0.838 -0.738) 1.117 6.751 ( 0.000 -1.359 1.340) 1.909 6.780 ( 0.000 -1.832 -1.491) 2.362 6.842 ( 0.000 -3.758 1.432) 4.022 6.866 ( 0.000 -5.098 -0.899) 5.177 7.082 ( 0.000 6.368 0.397) 6.381 7.091 ( 0.000 4.923 -0.380) 4.937 7.120 ( 0.000 0.789 -0.077) 0.793 7.122 ( 0.000 -0.506 -0.232) 0.556 7.235 ( 0.000 4.618 1.589) 4.884 7.267 ( 0.000 3.281 -1.332) 3.541 7.384 ( 0.000 0.786 0.646) 1.017 7.395 ( 0.000 0.486 -0.316) 0.580 7.520 ( 0.000 4.914 0.017) 4.914 7.522 ( 0.000 4.515 -0.101) 4.516 9.421 ( 0.000 -2.853 0.639) 2.924 9.440 ( 0.000 -3.654 -1.086) 3.812 9.579 ( 0.000 -4.043 1.936) 4.482 9.618 ( 0.000 -5.891 -1.614) 6.108 10.087 ( 0.000 -0.997 0.565) 1.146 10.103 ( 0.000 -1.656 -0.918) 1.894 10.255 ( 0.000 -1.216 1.751) 2.132 10.289 ( 0.000 -2.807 -1.352) 3.116 10.674 ( 0.000 -5.203 0.317) 5.213 10.682 ( 0.000 -5.210 -0.495) 5.233 10.703 ( 0.000 -5.724 0.347) 5.735 10.708 ( 0.000 -5.615 -0.165) 5.617 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -3.076 2.157 1.156) 3.930 1.601 ( -2.271 1.633 -1.459) 3.155 1.667 ( -0.843 -1.092 0.647) 1.523 1.673 ( -0.916 -1.378 0.151) 1.661 1.949 ( 2.246 2.439 1.374) 3.589 2.007 ( 2.976 1.088 -3.926) 5.045 2.179 ( 1.666 0.851 2.367) 3.017 2.263 ( -0.413 -1.421 -4.833) 5.055 2.365 ( -0.388 0.330 6.172) 6.193 2.418 ( -1.240 -0.683 2.417) 2.801 2.497 ( 1.304 4.377 -2.437) 5.177 2.513 ( -1.837 6.973 -1.491) 7.364 2.529 ( -0.948 8.141 2.086) 8.458 2.599 ( 0.986 7.503 -3.194) 8.214 2.716 ( 5.583 -4.520 1.594) 7.358 2.750 ( -2.328 5.044 3.050) 6.338 2.765 ( 5.122 -5.523 -3.423) 8.274 2.808 ( -3.411 7.764 -2.356) 8.801 2.972 ( -2.003 -2.287 3.128) 4.362 3.002 ( -2.573 0.070 -0.518) 2.625 3.060 ( 2.688 -2.120 2.845) 4.451 3.132 ( 2.703 -3.477 -3.583) 5.678 3.602 ( -4.208 4.640 1.496) 6.440 3.635 ( -4.601 3.984 -1.450) 6.257 3.775 ( 3.222 9.203 1.480) 9.863 3.811 ( 3.792 7.759 -1.834) 8.829 3.922 ( -0.190 7.243 1.558) 7.411 3.951 ( -0.109 5.749 -1.130) 5.860 4.323 ( 0.456 6.689 0.088) 6.705 4.330 ( 0.654 7.704 -0.553) 7.751 4.352 ( 0.292 4.751 0.488) 4.785 4.357 ( 0.692 5.022 -0.029) 5.069 4.782 ( 0.732 -16.373 1.617) 16.469 4.815 ( 0.684 -16.357 -1.367) 16.428 4.900 ( -0.960 -18.603 0.311) 18.630 4.909 ( -0.691 -18.306 -0.522) 18.326 6.135 ( 0.485 -0.283 0.260) 0.619 6.144 ( 0.211 0.486 -0.609) 0.807 6.171 ( 0.268 0.363 0.464) 0.647 6.178 ( -0.006 -0.853 -0.089) 0.858 6.378 ( 0.043 -3.984 1.254) 4.177 6.409 ( 0.182 -4.620 -1.533) 4.872 6.533 ( -2.521 -0.956 0.409) 2.727 6.540 ( -1.987 -1.171 -0.255) 2.320 6.695 ( 1.703 -2.384 0.245) 2.940 6.703 ( 1.488 -1.567 -0.589) 2.240 6.759 ( 0.689 -1.705 1.503) 2.375 6.790 ( 0.724 -2.486 -1.476) 2.981 6.858 ( 1.660 -3.094 1.153) 3.696 6.878 ( 1.223 -4.587 -0.795) 4.814 7.072 ( -1.347 3.267 0.437) 3.561 7.082 ( -1.218 2.028 -0.488) 2.416 7.117 ( -0.045 2.361 0.097) 2.364 7.122 ( 0.419 3.382 -0.301) 3.421 7.224 ( -1.138 5.076 1.553) 5.429 7.256 ( -1.093 3.709 -1.449) 4.130 7.384 ( 0.084 0.978 0.929) 1.351 7.400 ( 0.434 0.381 -0.505) 0.767 7.503 ( -1.766 4.267 0.035) 4.618 7.505 ( -1.650 4.274 -0.138) 4.584 9.427 ( 0.590 -2.804 0.765) 2.966 9.449 ( 0.901 -3.575 -1.339) 3.922 9.568 ( -1.057 -4.102 2.091) 4.724 9.608 ( -0.985 -5.841 -1.635) 6.146 10.101 ( 1.433 -1.056 0.486) 1.845 10.115 ( 1.277 -1.638 -0.819) 2.233 10.247 ( -0.845 -1.234 1.693) 2.259 10.279 ( -0.975 -2.740 -1.307) 3.189 10.671 ( -0.232 -5.187 0.290) 5.200 10.679 ( -0.318 -5.154 -0.443) 5.183 10.700 ( -0.300 -5.823 0.328) 5.840 10.705 ( -0.316 -5.701 -0.172) 5.712 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -1.535 3.872 1.357) 4.380 1.553 ( -2.435 3.202 -1.137) 4.180 1.648 ( -1.009 -1.981 0.409) 2.260 1.649 ( -1.209 -2.106 0.266) 2.443 2.027 ( 5.442 7.485 1.426) 9.363 2.088 ( 4.664 8.250 -4.560) 10.517 2.214 ( 1.842 3.114 1.124) 3.788 2.253 ( -0.447 5.842 -1.706) 6.103 2.362 ( -0.270 -2.496 2.083) 3.263 2.388 ( -1.023 -1.366 0.281) 1.729 2.471 ( -2.051 4.478 1.217) 5.074 2.501 ( -1.404 4.223 -1.060) 4.575 2.517 ( -0.274 9.804 3.714) 10.487 2.610 ( -0.251 8.002 -3.732) 8.833 2.665 ( -5.163 8.982 2.651) 10.694 2.719 ( -4.720 10.361 -1.758) 11.520 2.840 ( 4.724 -4.973 0.167) 6.861 2.858 ( 3.949 -7.387 -1.656) 8.538 2.924 ( -2.112 -1.540 1.808) 3.178 2.957 ( -1.734 -3.497 -1.193) 4.082 3.177 ( 8.895 -4.976 1.897) 10.367 3.217 ( 6.471 -4.231 -1.850) 7.950 3.504 ( -6.309 0.275 1.044) 6.401 3.526 ( -7.050 -0.395 -1.006) 7.132 3.833 ( 2.720 8.869 1.782) 9.446 3.872 ( 2.177 7.657 -1.664) 8.133 3.916 ( -0.260 6.277 1.399) 6.436 3.946 ( -0.529 5.189 -1.257) 5.366 4.333 ( 0.574 6.785 0.192) 6.812 4.341 ( 0.373 7.301 -0.404) 7.321 4.361 ( 0.705 5.442 0.455) 5.506 4.371 ( 0.523 5.411 -0.301) 5.444 4.803 ( 1.483 -16.022 1.469) 16.157 4.834 ( 1.228 -15.777 -1.290) 15.877 4.874 ( -1.666 -17.413 0.652) 17.504 4.890 ( -1.254 -16.958 -0.790) 17.022 6.147 ( 0.812 -0.562 0.080) 0.991 6.152 ( 0.631 -0.369 -0.262) 0.777 6.172 ( -0.265 -0.803 0.263) 0.885 6.177 ( -0.236 -0.568 -0.043) 0.617 6.385 ( 0.744 -2.651 1.061) 2.951 6.414 ( 0.251 -2.878 -1.729) 3.367 6.483 ( -2.287 -1.768 1.022) 3.066 6.498 ( -2.173 -1.872 -0.454) 2.904 6.727 ( 1.565 -2.907 0.225) 3.309 6.734 ( 1.552 -2.709 -0.467) 3.157 6.772 ( 0.584 -2.539 1.325) 2.923 6.796 ( -0.156 -3.413 -0.983) 3.555 6.904 ( 3.030 -2.179 0.444) 3.759 6.915 ( 2.698 -3.462 -0.496) 4.417 7.028 ( -3.011 -0.415 0.520) 3.083 7.041 ( -2.932 -1.168 -0.594) 3.211 7.128 ( 1.091 5.694 0.504) 5.819 7.141 ( 1.449 5.609 -0.686) 5.834 7.197 ( -1.515 5.884 1.458) 6.248 7.227 ( -1.869 4.702 -1.392) 5.248 7.391 ( 0.696 1.472 1.065) 1.946 7.410 ( 0.694 0.654 -0.728) 1.200 7.460 ( -2.439 3.139 0.291) 3.986 7.467 ( -2.053 2.996 -0.344) 3.648 9.444 ( 1.212 -2.617 0.852) 3.007 9.469 ( 0.920 -3.086 -1.568) 3.582 9.546 ( -0.963 -4.657 2.009) 5.163 9.582 ( -1.751 -5.729 -1.396) 6.151 10.137 ( 2.130 -1.045 0.479) 2.420 10.150 ( 2.261 -1.578 -0.790) 2.869 10.223 ( -1.525 -1.419 1.490) 2.561 10.251 ( -1.929 -2.604 -1.112) 3.426 10.667 ( -0.146 -5.130 0.201) 5.136 10.672 ( -0.354 -5.048 -0.258) 5.066 10.694 ( -0.269 -6.019 0.208) 6.028 10.698 ( -0.404 -5.897 -0.150) 5.912 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.868 4.097 0.158) 4.191 1.519 ( 0.868 4.097 0.158) 4.191 1.637 ( -0.026 -2.228 0.345) 2.255 1.637 ( 0.026 -2.228 0.345) 2.255 2.117 ( -2.616 8.254 -0.245) 8.662 2.117 ( 2.616 8.254 -0.245) 8.662 2.245 ( -1.374 10.944 -2.125) 11.233 2.245 ( 1.374 10.944 -2.125) 11.233 2.373 ( -1.956 -2.988 0.422) 3.596 2.373 ( 1.956 -2.988 0.422) 3.596 2.454 ( -1.830 2.733 0.639) 3.350 2.454 ( 1.830 2.733 0.639) 3.350 2.545 ( -3.567 9.779 4.289) 11.258 2.545 ( 3.567 9.779 4.289) 11.258 2.651 ( -2.150 9.228 -3.362) 10.054 2.651 ( 2.150 9.228 -3.362) 10.054 2.886 ( -1.223 -2.465 0.461) 2.790 2.886 ( 1.223 -2.465 0.461) 2.790 2.927 ( -1.876 -6.396 -0.716) 6.704 2.927 ( 1.876 -6.396 -0.716) 6.704 3.357 ( -6.008 -3.770 0.182) 7.095 3.357 ( 6.008 -3.770 0.182) 7.096 3.370 ( -5.886 -3.808 -0.139) 7.012 3.370 ( 5.886 -3.808 -0.139) 7.011 3.875 ( -1.486 8.737 1.219) 8.946 3.875 ( 1.486 8.737 1.219) 8.946 3.929 ( -1.207 4.844 -1.077) 5.107 3.929 ( 1.207 4.844 -1.077) 5.107 4.342 ( -0.270 6.790 0.152) 6.797 4.342 ( 0.270 6.790 0.152) 6.797 4.373 ( -0.320 5.844 -0.184) 5.856 4.373 ( 0.320 5.844 -0.184) 5.856 4.836 ( -1.788 -16.249 1.044) 16.380 4.836 ( 1.788 -16.249 1.044) 16.380 4.863 ( -1.369 -15.958 -1.024) 16.049 4.863 ( 1.369 -15.958 -1.024) 16.049 6.162 ( -0.650 -0.860 0.217) 1.100 6.162 ( 0.650 -0.860 0.217) 1.100 6.167 ( -0.712 -0.836 -0.208) 1.118 6.167 ( 0.712 -0.836 -0.208) 1.118 6.406 ( -1.203 -1.151 -0.059) 1.666 6.406 ( 1.203 -1.151 -0.059) 1.666 6.467 ( -0.773 -3.139 0.029) 3.233 6.467 ( 0.773 -3.139 0.029) 3.233 6.748 ( -0.357 -3.017 0.182) 3.043 6.748 ( 0.357 -3.017 0.182) 3.043 6.785 ( -0.863 -3.295 -0.105) 3.408 6.785 ( 0.863 -3.295 -0.105) 3.408 6.965 ( -3.311 -1.645 0.468) 3.726 6.965 ( 3.311 -1.645 0.468) 3.726 6.977 ( -3.489 -2.454 -0.542) 4.300 6.977 ( 3.489 -2.454 -0.542) 4.300 7.152 ( -1.070 6.286 0.351) 6.386 7.152 ( 1.070 6.286 0.351) 6.386 7.190 ( -1.609 5.607 -0.376) 5.846 7.190 ( 1.609 5.607 -0.376) 5.846 7.413 ( -1.398 2.332 0.348) 2.742 7.413 ( 1.398 2.332 0.348) 2.742 7.435 ( -0.991 1.367 -0.272) 1.710 7.435 ( 0.991 1.367 -0.272) 1.710 9.468 ( -1.027 -2.390 0.087) 2.603 9.468 ( 1.027 -2.390 0.087) 2.603 9.549 ( -1.333 -5.598 -0.135) 5.756 9.549 ( 1.333 -5.598 -0.135) 5.756 10.174 ( -1.227 -0.714 0.264) 1.444 10.174 ( 1.227 -0.714 0.264) 1.444 10.211 ( -1.673 -2.601 -0.227) 3.101 10.211 ( 1.673 -2.601 -0.227) 3.101 10.667 ( -0.146 -5.041 0.013) 5.043 10.667 ( 0.146 -5.041 0.013) 5.043 10.692 ( -0.121 -6.063 -0.014) 6.064 10.692 ( 0.121 -6.063 -0.014) 6.064 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 -0.207 -0.523) 0.563 1.623 ( 0.000 0.207 -0.523) 0.563 1.672 ( 0.000 -0.192 0.691) 0.717 1.672 ( 0.000 0.192 0.691) 0.717 1.914 ( 0.000 -0.712 0.236) 0.750 1.914 ( 0.000 0.712 0.236) 0.750 2.188 ( 0.000 -2.246 -3.196) 3.907 2.188 ( 0.000 2.246 -3.196) 3.907 2.404 ( 0.000 -2.416 6.427) 6.867 2.404 ( 0.000 2.416 6.427) 6.867 2.547 ( 0.000 -3.963 -6.378) 7.509 2.547 ( 0.000 3.963 -6.378) 7.509 2.668 ( 0.000 -0.126 -0.156) 0.200 2.668 ( 0.000 0.126 -0.156) 0.200 2.710 ( 0.000 -1.874 0.890) 2.074 2.710 ( 0.000 1.874 0.890) 2.074 2.816 ( 0.000 -5.773 6.285) 8.533 2.816 ( 0.000 5.773 6.285) 8.533 2.955 ( 0.000 -5.595 -5.383) 7.764 2.955 ( 0.000 5.595 -5.383) 7.764 3.086 ( 0.000 -1.430 0.961) 1.723 3.086 ( 0.000 1.430 0.961) 1.723 3.737 ( 0.000 -1.361 -0.011) 1.361 3.737 ( 0.000 1.361 -0.011) 1.361 3.869 ( 0.000 -0.831 0.151) 0.845 3.869 ( 0.000 0.831 0.151) 0.845 4.023 ( 0.000 -0.606 -0.051) 0.609 4.023 ( 0.000 0.606 -0.051) 0.609 4.433 ( 0.000 -2.018 0.431) 2.064 4.433 ( 0.000 2.018 0.431) 2.064 4.498 ( 0.000 -4.993 -0.257) 5.000 4.498 ( 0.000 4.993 -0.257) 5.000 4.521 ( 0.000 -6.529 -0.026) 6.530 4.521 ( 0.000 6.529 -0.026) 6.530 4.574 ( 0.000 -4.644 -0.204) 4.648 4.574 ( 0.000 4.644 -0.204) 4.648 6.133 ( 0.000 -0.651 -0.088) 0.657 6.133 ( 0.000 0.651 -0.088) 0.657 6.192 ( 0.000 -0.169 0.219) 0.276 6.192 ( 0.000 0.169 0.219) 0.276 6.328 ( 0.000 -0.988 -0.122) 0.996 6.328 ( 0.000 0.988 -0.122) 0.996 6.547 ( 0.000 -0.015 -0.008) 0.017 6.547 ( 0.000 0.015 -0.008) 0.017 6.674 ( 0.000 -0.677 -0.131) 0.690 6.674 ( 0.000 0.677 -0.131) 0.690 6.753 ( 0.000 -0.999 0.036) 1.000 6.753 ( 0.000 0.999 0.036) 1.000 6.826 ( 0.000 -0.533 0.086) 0.540 6.826 ( 0.000 0.533 0.086) 0.540 7.091 ( 0.000 -0.064 0.000) 0.064 7.091 ( 0.000 0.064 0.000) 0.064 7.186 ( 0.000 -0.331 -0.017) 0.331 7.186 ( 0.000 0.331 -0.017) 0.331 7.294 ( 0.000 -0.806 0.030) 0.807 7.294 ( 0.000 0.806 0.030) 0.807 7.397 ( 0.000 -0.327 0.128) 0.351 7.397 ( 0.000 0.327 0.128) 0.351 7.577 ( 0.000 -0.036 -0.046) 0.059 7.577 ( 0.000 0.036 -0.046) 0.059 9.397 ( 0.000 -0.471 -0.035) 0.473 9.397 ( 0.000 0.471 -0.035) 0.473 9.546 ( 0.000 -0.944 -0.019) 0.945 9.546 ( 0.000 0.944 -0.019) 0.945 10.081 ( 0.000 -0.415 0.000) 0.415 10.081 ( 0.000 0.415 0.000) 0.415 10.251 ( 0.000 -0.830 0.007) 0.830 10.251 ( 0.000 0.830 0.007) 0.830 10.622 ( 0.000 -0.359 0.001) 0.359 10.622 ( 0.000 0.359 0.001) 0.359 10.645 ( 0.000 -0.260 0.003) 0.260 10.645 ( 0.000 0.260 0.003) 0.260 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -0.954 -1.180 -0.195) 1.530 1.614 ( -0.954 1.180 -0.195) 1.530 1.648 ( -2.140 -0.127 0.336) 2.170 1.648 ( -2.140 0.127 0.336) 2.170 1.992 ( 7.796 -1.944 0.457) 8.048 1.992 ( 7.796 1.944 0.457) 8.048 2.202 ( 1.294 -2.457 -3.135) 4.188 2.202 ( 1.294 2.457 -3.135) 4.188 2.397 ( -1.124 -1.746 4.968) 5.385 2.397 ( -1.124 1.746 4.968) 5.385 2.563 ( 1.561 -1.381 -4.580) 5.032 2.563 ( 1.561 1.381 -4.580) 5.032 2.665 ( -0.424 -1.908 0.432) 2.002 2.665 ( -0.424 1.908 0.432) 2.002 2.703 ( 0.130 -0.729 -0.142) 0.754 2.703 ( 0.130 0.729 -0.142) 0.754 2.835 ( 1.345 -5.702 4.758) 7.547 2.835 ( 1.345 5.702 4.758) 7.547 2.956 ( -1.118 -4.374 -2.993) 5.417 2.956 ( -1.118 4.374 -2.993) 5.417 3.069 ( -0.225 -2.085 -0.042) 2.098 3.069 ( -0.225 2.085 -0.042) 2.098 3.669 ( -6.297 -1.016 0.119) 6.379 3.669 ( -6.297 1.016 0.119) 6.379 3.902 ( 2.554 -1.022 0.030) 2.751 3.902 ( 2.554 1.022 0.030) 2.751 4.020 ( -0.360 -0.598 -0.069) 0.701 4.020 ( -0.360 0.598 -0.069) 0.701 4.444 ( 1.088 -2.653 0.604) 2.931 4.444 ( 1.088 2.653 0.604) 2.931 4.501 ( 0.156 -1.412 -0.481) 1.500 4.501 ( 0.156 1.412 -0.481) 1.500 4.528 ( 0.866 -2.397 0.042) 2.548 4.528 ( 0.866 2.397 0.042) 2.548 4.578 ( 0.386 -4.661 -0.193) 4.681 4.578 ( 0.386 4.661 -0.193) 4.681 6.134 ( 0.213 -0.547 -0.090) 0.594 6.134 ( 0.213 0.547 -0.090) 0.594 6.187 ( -0.574 -0.396 0.193) 0.724 6.187 ( -0.574 0.396 0.193) 0.724 6.338 ( 1.006 -1.091 -0.119) 1.489 6.338 ( 1.006 1.091 -0.119) 1.489 6.524 ( -2.271 -0.207 -0.004) 2.280 6.524 ( -2.271 0.207 -0.004) 2.280 6.687 ( 1.217 -0.608 -0.070) 1.362 6.687 ( 1.217 0.608 -0.070) 1.362 6.755 ( 0.140 -0.983 0.058) 0.995 6.755 ( 0.140 0.983 0.058) 0.995 6.844 ( 1.753 -0.353 0.033) 1.788 6.844 ( 1.753 0.353 0.033) 1.788 7.071 ( -1.987 -0.150 -0.011) 1.992 7.071 ( -1.987 0.150 -0.011) 1.992 7.192 ( 0.655 -0.314 -0.018) 0.726 7.192 ( 0.655 0.314 -0.018) 0.726 7.287 ( -0.723 -0.840 0.009) 1.109 7.287 ( -0.723 0.840 0.009) 1.109 7.400 ( 0.339 -0.438 0.136) 0.570 7.400 ( 0.339 0.438 0.136) 0.570 7.555 ( -2.197 -0.079 -0.048) 2.199 7.555 ( -2.197 0.079 -0.048) 2.199 9.405 ( 0.887 -0.633 -0.029) 1.090 9.405 ( 0.887 0.633 -0.029) 1.090 9.535 ( -1.094 -1.042 -0.015) 1.511 9.535 ( -1.094 1.042 -0.015) 1.511 10.094 ( 1.337 -0.362 0.001) 1.385 10.094 ( 1.337 0.362 0.001) 1.385 10.242 ( -0.886 -0.810 0.006) 1.200 10.242 ( -0.886 0.810 0.006) 1.200 10.620 ( -0.191 -0.359 0.001) 0.407 10.620 ( -0.191 0.359 0.001) 0.407 10.641 ( -0.450 -0.282 0.002) 0.531 10.641 ( -0.450 0.282 0.002) 0.531 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.980 -2.157 0.301) 2.388 1.593 ( -0.980 2.157 0.301) 2.388 1.607 ( -1.809 -1.296 -0.089) 2.227 1.607 ( -1.809 1.296 -0.089) 2.227 2.172 ( 9.056 -5.302 1.374) 10.583 2.172 ( 9.056 5.302 1.374) 10.583 2.236 ( 2.639 -4.547 -2.670) 5.896 2.236 ( 2.639 4.547 -2.670) 5.896 2.365 ( -1.117 -1.323 1.350) 2.195 2.365 ( -1.117 1.323 1.350) 2.195 2.561 ( -3.019 -1.764 -1.922) 3.991 2.561 ( -3.019 1.764 -1.922) 3.991 2.668 ( 1.625 -4.880 2.260) 5.618 2.668 ( 1.625 4.880 2.260) 5.618 2.740 ( 3.187 -1.926 -2.054) 4.253 2.740 ( 3.187 1.926 -2.054) 4.253 2.843 ( -1.250 -4.517 1.975) 5.086 2.843 ( -1.250 4.517 1.975) 5.086 2.873 ( -5.803 -2.404 -0.067) 6.282 2.873 ( -5.803 2.404 -0.067) 6.282 3.142 ( 7.462 -2.081 -0.560) 7.767 3.142 ( 7.462 2.081 -0.560) 7.767 3.516 ( -9.504 -0.665 0.197) 9.529 3.516 ( -9.504 0.665 0.197) 9.529 3.949 ( 2.252 -1.018 -0.031) 2.472 3.949 ( 2.252 1.018 -0.031) 2.472 4.008 ( -0.857 -0.657 -0.078) 1.082 4.008 ( -0.857 0.657 -0.078) 1.082 4.468 ( 1.282 -3.693 0.660) 3.965 4.468 ( 1.282 3.693 0.660) 3.965 4.500 ( -0.274 -3.274 -0.325) 3.302 4.500 ( -0.274 3.274 -0.325) 3.302 4.552 ( 1.428 -2.791 -0.141) 3.138 4.552 ( 1.428 2.791 -0.141) 3.138 4.584 ( 0.022 -4.655 -0.201) 4.660 4.584 ( 0.022 4.655 -0.201) 4.660 6.142 ( 0.555 -0.286 -0.063) 0.627 6.142 ( 0.555 0.286 -0.063) 0.627 6.172 ( -0.886 -0.410 0.118) 0.984 6.172 ( -0.886 0.410 0.118) 0.984 6.366 ( 1.978 -1.088 -0.091) 2.259 6.366 ( 1.978 1.088 -0.091) 2.259 6.470 ( -3.149 -0.534 -0.005) 3.194 6.470 ( -3.149 0.535 -0.005) 3.194 6.715 ( 1.626 -0.515 0.016) 1.705 6.715 ( 1.626 0.515 0.016) 1.705 6.755 ( -0.258 -0.847 0.090) 0.890 6.755 ( -0.258 0.847 0.090) 0.890 6.889 ( 2.959 -0.093 -0.037) 2.961 6.889 ( 2.959 0.093 -0.037) 2.961 7.020 ( -3.299 -0.300 -0.031) 3.313 7.020 ( -3.299 0.300 -0.031) 3.313 7.211 ( 1.314 -0.429 -0.015) 1.382 7.211 ( 1.314 0.429 -0.015) 1.382 7.267 ( -1.292 -0.852 -0.011) 1.548 7.267 ( -1.292 0.852 -0.011) 1.548 7.413 ( 1.156 -0.516 0.108) 1.270 7.413 ( 1.156 0.516 0.108) 1.270 7.501 ( -3.121 -0.200 -0.038) 3.128 7.501 ( -3.121 0.200 -0.038) 3.128 9.430 ( 1.683 -0.917 -0.017) 1.917 9.430 ( 1.683 0.917 -0.017) 1.917 9.506 ( -1.904 -1.160 -0.009) 2.230 9.506 ( -1.904 1.160 -0.009) 2.230 10.130 ( 2.275 -0.352 0.002) 2.302 10.130 ( 2.275 0.352 0.002) 2.302 10.217 ( -1.801 -0.725 0.004) 1.941 10.217 ( -1.801 0.725 0.004) 1.941 10.617 ( -0.042 -0.354 0.000) 0.356 10.617 ( -0.042 0.354 0.000) 0.356 10.630 ( -0.603 -0.320 0.001) 0.683 10.630 ( -0.603 0.320 0.001) 0.683 ======================= Grid point 139 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -0.308 -2.709 0.130) 2.729 1.586 ( 0.292 -2.708 0.130) 2.727 1.586 ( -0.292 2.708 0.130) 2.727 1.586 ( 0.308 2.709 0.130) 2.729 2.257 ( -1.125 -5.440 0.451) 5.573 2.257 ( 0.559 -5.418 0.451) 5.465 2.257 ( -0.559 5.418 0.451) 5.465 2.257 ( 1.125 5.440 0.451) 5.573 2.449 ( -6.129 -3.866 -1.552) 7.411 2.449 ( -4.299 -3.191 -1.552) 5.575 2.449 ( 4.300 3.191 -1.552) 5.575 2.449 ( 6.129 3.866 -1.552) 7.411 2.729 ( -4.305 -6.912 2.046) 8.396 2.729 ( 3.743 -6.830 2.046) 8.052 2.729 ( -3.743 6.830 2.046) 8.052 2.729 ( 4.305 6.912 2.046) 8.396 2.820 ( -2.187 -3.187 -1.117) 4.023 2.820 ( 2.044 -3.163 -1.117) 3.928 2.820 ( -2.044 3.163 -1.117) 3.928 2.820 ( 2.187 3.187 -1.117) 4.023 3.321 ( -10.458 -0.324 0.107) 10.463 3.321 ( -10.446 0.210 0.107) 10.449 3.321 ( 10.446 -0.210 0.107) 10.449 3.321 ( 10.458 0.324 0.107) 10.463 3.986 ( -1.495 -0.923 -0.056) 1.757 3.986 ( 0.266 -0.557 -0.056) 0.620 3.986 ( -0.266 0.557 -0.056) 0.620 3.986 ( 1.495 0.923 -0.056) 1.757 4.489 ( -0.860 -4.228 0.227) 4.320 4.489 ( 0.856 -4.227 0.227) 4.319 4.489 ( -0.856 4.227 0.227) 4.319 4.489 ( 0.860 4.228 0.227) 4.320 4.575 ( -0.902 -4.342 -0.233) 4.441 4.575 ( 0.902 -4.342 -0.233) 4.441 4.575 ( -0.902 4.342 -0.233) 4.441 4.575 ( 0.902 4.342 -0.233) 4.441 6.155 ( -0.845 -0.195 0.017) 0.868 6.155 ( -0.806 0.148 0.017) 0.820 6.155 ( 0.806 -0.148 0.017) 0.820 6.155 ( 0.845 0.195 0.017) 0.868 6.412 ( -2.350 -1.547 -0.041) 2.814 6.412 ( -0.975 -1.118 -0.041) 1.484 6.412 ( 0.975 1.118 -0.041) 1.484 6.412 ( 2.350 1.547 -0.041) 2.814 6.742 ( -0.818 -1.168 0.072) 1.428 6.742 ( 0.071 -1.094 0.072) 1.099 6.742 ( -0.071 1.094 0.072) 1.099 6.742 ( 0.818 1.168 0.072) 1.428 6.953 ( -3.563 -0.321 -0.047) 3.577 6.953 ( -3.549 0.282 -0.047) 3.561 6.953 ( 3.549 -0.282 -0.047) 3.561 6.953 ( 3.563 0.321 -0.047) 3.577 7.239 ( -1.328 -1.112 -0.008) 1.733 7.239 ( -0.162 -0.896 -0.008) 0.911 7.239 ( 0.162 0.896 -0.008) 0.911 7.239 ( 1.328 1.112 -0.008) 1.733 7.447 ( -2.351 -0.484 0.022) 2.400 7.447 ( -2.170 0.172 0.022) 2.177 7.447 ( 2.170 -0.172 0.022) 2.177 7.447 ( 2.351 0.484 0.022) 2.400 9.467 ( -1.612 -2.052 -0.009) 2.609 9.467 ( 0.074 -1.887 -0.009) 1.889 9.467 ( -0.074 1.887 -0.009) 1.889 9.467 ( 1.612 2.052 -0.009) 2.609 10.176 ( -2.246 -0.763 0.004) 2.372 10.176 ( -1.669 -0.133 0.004) 1.675 10.176 ( 1.669 0.133 0.004) 1.675 10.176 ( 2.246 0.763 0.004) 2.372 10.620 ( -0.241 -0.660 -0.000) 0.703 10.620 ( 0.097 -0.651 -0.000) 0.658 10.620 ( -0.097 0.651 -0.000) 0.658 10.620 ( 0.241 0.660 -0.000) 0.703 =================== 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 3/15552 10.0 155.650 209.533 173.753 0.000 0.000 0.000 3/15552 20.0 31.514 70.607 34.668 0.000 0.000 0.000 3/15552 30.0 15.387 40.542 16.385 0.000 0.000 0.000 3/15552 40.0 10.207 28.518 10.379 0.000 0.000 0.000 3/15552 50.0 7.607 22.081 7.485 0.000 0.000 0.000 3/15552 60.0 6.019 18.027 5.798 0.000 0.000 0.000 3/15552 70.0 4.953 15.242 4.703 0.000 0.000 0.000 3/15552 80.0 4.197 13.224 3.942 0.000 0.000 0.000 3/15552 90.0 3.637 11.702 3.387 0.000 0.000 0.000 3/15552 100.0 3.207 10.517 2.967 0.000 0.000 0.000 3/15552 110.0 2.869 9.567 2.639 0.000 0.000 0.000 3/15552 120.0 2.595 8.788 2.376 0.000 0.000 0.000 3/15552 130.0 2.370 8.136 2.161 0.000 0.000 0.000 3/15552 140.0 2.182 7.581 1.983 0.000 0.000 0.000 3/15552 150.0 2.022 7.102 1.832 0.000 0.000 0.000 3/15552 160.0 1.884 6.683 1.703 0.000 0.000 0.000 3/15552 170.0 1.765 6.313 1.591 0.000 0.000 0.000 3/15552 180.0 1.660 5.984 1.493 0.000 0.000 0.000 3/15552 190.0 1.567 5.688 1.407 0.000 0.000 0.000 3/15552 200.0 1.484 5.421 1.331 0.000 0.000 0.000 3/15552 210.0 1.410 5.179 1.262 0.000 0.000 0.000 3/15552 220.0 1.342 4.958 1.201 0.000 0.000 0.000 3/15552 230.0 1.282 4.755 1.145 0.000 0.000 0.000 3/15552 240.0 1.226 4.568 1.094 0.000 0.000 0.000 3/15552 250.0 1.175 4.395 1.048 0.000 0.000 0.000 3/15552 260.0 1.129 4.236 1.006 0.000 0.000 0.000 3/15552 270.0 1.086 4.087 0.967 0.000 0.000 0.000 3/15552 280.0 1.046 3.948 0.930 0.000 0.000 0.000 3/15552 290.0 1.009 3.819 0.897 0.000 0.000 0.000 3/15552 300.0 0.974 3.698 0.866 0.000 0.000 0.000 3/15552 310.0 0.942 3.584 0.837 0.000 0.000 0.000 3/15552 320.0 0.912 3.477 0.810 0.000 0.000 0.000 3/15552 330.0 0.884 3.376 0.785 0.000 0.000 0.000 3/15552 340.0 0.857 3.281 0.761 0.000 0.000 0.000 3/15552 350.0 0.833 3.191 0.738 0.000 0.000 0.000 3/15552 360.0 0.809 3.106 0.717 0.000 0.000 0.000 3/15552 370.0 0.787 3.025 0.697 0.000 0.000 0.000 3/15552 380.0 0.766 2.948 0.679 0.000 0.000 0.000 3/15552 390.0 0.746 2.875 0.661 0.000 0.000 0.000 3/15552 400.0 0.727 2.806 0.644 0.000 0.000 0.000 3/15552 410.0 0.709 2.739 0.628 0.000 0.000 0.000 3/15552 420.0 0.692 2.676 0.613 0.000 0.000 0.000 3/15552 430.0 0.676 2.616 0.598 0.000 0.000 0.000 3/15552 440.0 0.660 2.558 0.584 0.000 0.000 0.000 3/15552 450.0 0.646 2.503 0.571 0.000 0.000 0.000 3/15552 460.0 0.631 2.450 0.558 0.000 0.000 0.000 3/15552 470.0 0.618 2.400 0.546 0.000 0.000 0.000 3/15552 480.0 0.605 2.351 0.535 0.000 0.000 0.000 3/15552 490.0 0.593 2.304 0.524 0.000 0.000 0.000 3/15552 500.0 0.581 2.259 0.513 0.000 0.000 0.000 3/15552 510.0 0.569 2.216 0.503 0.000 0.000 0.000 3/15552 520.0 0.558 2.175 0.493 0.000 0.000 0.000 3/15552 530.0 0.548 2.134 0.484 0.000 0.000 0.000 3/15552 540.0 0.537 2.096 0.475 0.000 0.000 0.000 3/15552 550.0 0.528 2.059 0.466 0.000 0.000 0.000 3/15552 560.0 0.518 2.023 0.458 0.000 0.000 0.000 3/15552 570.0 0.509 1.988 0.449 0.000 0.000 0.000 3/15552 580.0 0.500 1.954 0.442 0.000 0.000 0.000 3/15552 590.0 0.492 1.922 0.434 0.000 0.000 0.000 3/15552 600.0 0.483 1.891 0.427 0.000 0.000 0.000 3/15552 610.0 0.475 1.860 0.420 0.000 0.000 0.000 3/15552 620.0 0.468 1.831 0.413 0.000 0.000 0.000 3/15552 630.0 0.460 1.802 0.406 0.000 0.000 0.000 3/15552 640.0 0.453 1.775 0.400 0.000 0.000 0.000 3/15552 650.0 0.446 1.748 0.394 0.000 0.000 0.000 3/15552 660.0 0.439 1.722 0.388 0.000 0.000 0.000 3/15552 670.0 0.433 1.696 0.382 0.000 0.000 0.000 3/15552 680.0 0.426 1.672 0.376 0.000 0.000 0.000 3/15552 690.0 0.420 1.648 0.371 0.000 0.000 0.000 3/15552 700.0 0.414 1.625 0.365 0.000 0.000 0.000 3/15552 710.0 0.408 1.602 0.360 0.000 0.000 0.000 3/15552 720.0 0.403 1.580 0.355 0.000 0.000 0.000 3/15552 730.0 0.397 1.559 0.350 0.000 0.000 0.000 3/15552 740.0 0.392 1.538 0.346 0.000 0.000 0.000 3/15552 750.0 0.387 1.518 0.341 0.000 0.000 0.000 3/15552 760.0 0.381 1.498 0.336 0.000 0.000 0.000 3/15552 770.0 0.376 1.479 0.332 0.000 0.000 0.000 3/15552 780.0 0.372 1.461 0.328 0.000 0.000 0.000 3/15552 790.0 0.367 1.442 0.324 0.000 0.000 0.000 3/15552 800.0 0.362 1.425 0.320 0.000 0.000 0.000 3/15552 810.0 0.358 1.407 0.316 0.000 0.000 0.000 3/15552 820.0 0.354 1.390 0.312 0.000 0.000 0.000 3/15552 830.0 0.349 1.374 0.308 0.000 0.000 0.000 3/15552 840.0 0.345 1.358 0.304 0.000 0.000 0.000 3/15552 850.0 0.341 1.342 0.301 0.000 0.000 0.000 3/15552 860.0 0.337 1.326 0.297 0.000 0.000 0.000 3/15552 870.0 0.333 1.311 0.294 0.000 0.000 0.000 3/15552 880.0 0.329 1.297 0.290 0.000 0.000 0.000 3/15552 890.0 0.326 1.282 0.287 0.000 0.000 0.000 3/15552 900.0 0.322 1.268 0.284 0.000 0.000 0.000 3/15552 910.0 0.319 1.254 0.281 0.000 0.000 0.000 3/15552 920.0 0.315 1.241 0.278 0.000 0.000 0.000 3/15552 930.0 0.312 1.228 0.275 0.000 0.000 0.000 3/15552 940.0 0.308 1.215 0.272 0.000 0.000 0.000 3/15552 950.0 0.305 1.202 0.269 0.000 0.000 0.000 3/15552 960.0 0.302 1.190 0.266 0.000 0.000 0.000 3/15552 970.0 0.299 1.178 0.263 0.000 0.000 0.000 3/15552 980.0 0.296 1.166 0.261 0.000 0.000 0.000 3/15552 990.0 0.293 1.154 0.258 0.000 0.000 0.000 3/15552 1000.0 0.290 1.143 0.255 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m6123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:37:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|