----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:39:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 9.097833110000002 0.000000000000000 0.000000000000000 b 0.000000000000000 3.618467060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): *1 B 0.73578374108197 0.25000000000000 0.32439299614396 10.811 2 B 0.26421625891803 0.75000000000000 0.67560700385604 10.811 3 B 0.23578374108197 0.25000000000000 0.17560700385604 10.811 4 B 0.76421625891803 0.75000000000000 0.82439299614396 10.811 *5 N 0.65304234670466 0.25000000000000 0.43794326723558 14.007 6 N 0.34695765329534 0.75000000000000 0.56205673276442 14.007 7 N 0.15304234670466 0.25000000000000 0.06205673276442 14.007 *8 N 0.17749111013268 0.75000000000000 0.78361588110392 14.007 9 N 0.32250888986732 0.25000000000000 0.28361588110392 14.007 10 N 0.67749111013268 0.75000000000000 0.71638411889608 14.007 11 N 0.82250888986732 0.25000000000000 0.21638411889608 14.007 12 N 0.84695765329534 0.75000000000000 0.93794326723558 14.007 *13 F 0.54097881278492 0.75000000000000 0.10566175249032 18.998 14 F 0.04097881278493 0.75000000000000 0.39433824750968 18.998 15 F 0.45902118721508 0.25000000000000 0.89433824750968 18.998 16 F 0.95902118721508 0.25000000000000 0.60566175249032 18.998 *17 Ca 0.67586903724404 0.25000000000000 0.02609534837089 40.078 18 Ca 0.82413096275596 0.75000000000000 0.52609534837089 40.078 19 Ca 0.17586903724404 0.25000000000000 0.47390465162911 40.078 20 Ca 0.32413096275596 0.75000000000000 0.97390465162911 40.078 *21 Ca 0.52485016573634 0.25000000000000 0.65611307814903 40.078 22 Ca 0.47514983426366 0.75000000000000 0.34388692185097 40.078 23 Ca 0.02485016573634 0.25000000000000 0.84388692185097 40.078 24 Ca 0.97514983426366 0.75000000000000 0.15611307814903 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.097833110000002 0.000000000000000 0.000000000000000 b 0.000000000000000 3.618467060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): *1 B 0.73578374108197 0.25000000000000 0.32439299614396 10.811 > 1 2 B 0.26421625891803 0.75000000000000 0.67560700385604 10.811 > 2 3 B 0.23578374108197 0.25000000000000 0.17560700385604 10.811 > 3 4 B 0.76421625891803 0.75000000000000 0.82439299614396 10.811 > 4 *5 N 0.65304234670466 0.25000000000000 0.43794326723558 14.007 > 5 6 N 0.34695765329534 0.75000000000000 0.56205673276442 14.007 > 6 7 N 0.15304234670466 0.25000000000000 0.06205673276442 14.007 > 7 *8 N 0.17749111013268 0.75000000000000 0.78361588110392 14.007 > 8 9 N 0.32250888986732 0.25000000000000 0.28361588110392 14.007 > 9 10 N 0.67749111013268 0.75000000000000 0.71638411889608 14.007 > 10 11 N 0.82250888986732 0.25000000000000 0.21638411889608 14.007 > 11 12 N 0.84695765329534 0.75000000000000 0.93794326723558 14.007 > 12 *13 F 0.54097881278492 0.75000000000000 0.10566175249032 18.998 > 13 14 F 0.04097881278493 0.75000000000000 0.39433824750968 18.998 > 14 15 F 0.45902118721508 0.25000000000000 0.89433824750968 18.998 > 15 16 F 0.95902118721508 0.25000000000000 0.60566175249032 18.998 > 16 *17 Ca 0.67586903724404 0.25000000000000 0.02609534837089 40.078 > 17 18 Ca 0.82413096275596 0.75000000000000 0.52609534837089 40.078 > 18 19 Ca 0.17586903724404 0.25000000000000 0.47390465162911 40.078 > 19 20 Ca 0.32413096275596 0.75000000000000 0.97390465162911 40.078 > 20 *21 Ca 0.52485016573634 0.25000000000000 0.65611307814903 40.078 > 21 22 Ca 0.47514983426366 0.75000000000000 0.34388692185097 40.078 > 22 23 Ca 0.02485016573634 0.25000000000000 0.84388692185097 40.078 > 23 24 Ca 0.97514983426366 0.75000000000000 0.15611307814903 40.078 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.195666220000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855401179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): *1 B 0.36789187054098 0.08333333333333 0.32439299614396 10.811 > 1 2 B 0.86789187054099 0.08333333333333 0.32439299614396 10.811 > 1 3 B 0.36789187054098 0.41666666666667 0.32439299614396 10.811 > 1 4 B 0.86789187054099 0.41666666666667 0.32439299614396 10.811 > 1 5 B 0.36789187054098 0.75000000000000 0.32439299614396 10.811 > 1 6 B 0.86789187054099 0.75000000000000 0.32439299614396 10.811 > 1 7 B 0.13210812945902 0.25000000000000 0.67560700385604 10.811 > 2 8 B 0.63210812945901 0.25000000000000 0.67560700385604 10.811 > 2 9 B 0.13210812945902 0.58333333333333 0.67560700385604 10.811 > 2 10 B 0.63210812945901 0.58333333333333 0.67560700385604 10.811 > 2 11 B 0.13210812945902 0.91666666666667 0.67560700385604 10.811 > 2 12 B 0.63210812945901 0.91666666666667 0.67560700385604 10.811 > 2 13 B 0.11789187054099 0.08333333333333 0.17560700385604 10.811 > 3 14 B 0.61789187054099 0.08333333333333 0.17560700385604 10.811 > 3 15 B 0.11789187054099 0.41666666666667 0.17560700385604 10.811 > 3 16 B 0.61789187054099 0.41666666666667 0.17560700385604 10.811 > 3 17 B 0.11789187054099 0.75000000000000 0.17560700385604 10.811 > 3 18 B 0.61789187054099 0.75000000000000 0.17560700385604 10.811 > 3 19 B 0.38210812945902 0.25000000000000 0.82439299614396 10.811 > 4 20 B 0.88210812945901 0.25000000000000 0.82439299614396 10.811 > 4 21 B 0.38210812945902 0.58333333333333 0.82439299614396 10.811 > 4 22 B 0.88210812945901 0.58333333333333 0.82439299614396 10.811 > 4 23 B 0.38210812945902 0.91666666666667 0.82439299614396 10.811 > 4 24 B 0.88210812945901 0.91666666666667 0.82439299614396 10.811 > 4 *25 N 0.32652117335233 0.08333333333333 0.43794326723558 14.007 > 5 26 N 0.82652117335233 0.08333333333333 0.43794326723558 14.007 > 5 27 N 0.32652117335233 0.41666666666667 0.43794326723558 14.007 > 5 28 N 0.82652117335233 0.41666666666667 0.43794326723558 14.007 > 5 29 N 0.32652117335233 0.75000000000000 0.43794326723558 14.007 > 5 30 N 0.82652117335233 0.75000000000000 0.43794326723558 14.007 > 5 31 N 0.17347882664767 0.25000000000000 0.56205673276442 14.007 > 6 32 N 0.67347882664767 0.25000000000000 0.56205673276442 14.007 > 6 33 N 0.17347882664767 0.58333333333333 0.56205673276442 14.007 > 6 34 N 0.67347882664767 0.58333333333333 0.56205673276442 14.007 > 6 35 N 0.17347882664767 0.91666666666667 0.56205673276442 14.007 > 6 36 N 0.67347882664767 0.91666666666667 0.56205673276442 14.007 > 6 37 N 0.07652117335233 0.08333333333333 0.06205673276442 14.007 > 7 38 N 0.57652117335233 0.08333333333333 0.06205673276442 14.007 > 7 39 N 0.07652117335233 0.41666666666667 0.06205673276442 14.007 > 7 40 N 0.57652117335233 0.41666666666667 0.06205673276442 14.007 > 7 41 N 0.07652117335233 0.75000000000000 0.06205673276442 14.007 > 7 42 N 0.57652117335233 0.75000000000000 0.06205673276442 14.007 > 7 *43 N 0.08874555506634 0.25000000000000 0.78361588110392 14.007 > 8 44 N 0.58874555506634 0.25000000000000 0.78361588110392 14.007 > 8 45 N 0.08874555506634 0.58333333333333 0.78361588110392 14.007 > 8 46 N 0.58874555506634 0.58333333333333 0.78361588110392 14.007 > 8 47 N 0.08874555506634 0.91666666666667 0.78361588110392 14.007 > 8 48 N 0.58874555506634 0.91666666666667 0.78361588110392 14.007 > 8 49 N 0.16125444493366 0.08333333333333 0.28361588110392 14.007 > 9 50 N 0.66125444493366 0.08333333333333 0.28361588110392 14.007 > 9 51 N 0.16125444493366 0.41666666666667 0.28361588110392 14.007 > 9 52 N 0.66125444493366 0.41666666666667 0.28361588110392 14.007 > 9 53 N 0.16125444493366 0.75000000000000 0.28361588110392 14.007 > 9 54 N 0.66125444493366 0.75000000000000 0.28361588110392 14.007 > 9 55 N 0.33874555506634 0.25000000000000 0.71638411889608 14.007 > 10 56 N 0.83874555506634 0.25000000000000 0.71638411889608 14.007 > 10 57 N 0.33874555506634 0.58333333333333 0.71638411889608 14.007 > 10 58 N 0.83874555506634 0.58333333333333 0.71638411889608 14.007 > 10 59 N 0.33874555506634 0.91666666666667 0.71638411889608 14.007 > 10 60 N 0.83874555506634 0.91666666666667 0.71638411889608 14.007 > 10 61 N 0.41125444493366 0.08333333333333 0.21638411889608 14.007 > 11 62 N 0.91125444493366 0.08333333333333 0.21638411889608 14.007 > 11 63 N 0.41125444493366 0.41666666666667 0.21638411889608 14.007 > 11 64 N 0.91125444493366 0.41666666666667 0.21638411889608 14.007 > 11 65 N 0.41125444493366 0.75000000000000 0.21638411889608 14.007 > 11 66 N 0.91125444493366 0.75000000000000 0.21638411889608 14.007 > 11 67 N 0.42347882664767 0.25000000000000 0.93794326723558 14.007 > 12 68 N 0.92347882664767 0.25000000000000 0.93794326723558 14.007 > 12 69 N 0.42347882664767 0.58333333333333 0.93794326723558 14.007 > 12 70 N 0.92347882664767 0.58333333333333 0.93794326723558 14.007 > 12 71 N 0.42347882664767 0.91666666666667 0.93794326723558 14.007 > 12 72 N 0.92347882664767 0.91666666666667 0.93794326723558 14.007 > 12 *73 F 0.27048940639246 0.25000000000000 0.10566175249032 18.998 > 13 74 F 0.77048940639246 0.25000000000000 0.10566175249032 18.998 > 13 75 F 0.27048940639246 0.58333333333333 0.10566175249032 18.998 > 13 76 F 0.77048940639246 0.58333333333333 0.10566175249032 18.998 > 13 77 F 0.27048940639246 0.91666666666667 0.10566175249032 18.998 > 13 78 F 0.77048940639246 0.91666666666667 0.10566175249032 18.998 > 13 79 F 0.02048940639246 0.25000000000000 0.39433824750968 18.998 > 14 80 F 0.52048940639246 0.25000000000000 0.39433824750968 18.998 > 14 81 F 0.02048940639246 0.58333333333333 0.39433824750968 18.998 > 14 82 F 0.52048940639246 0.58333333333333 0.39433824750968 18.998 > 14 83 F 0.02048940639246 0.91666666666667 0.39433824750968 18.998 > 14 84 F 0.52048940639246 0.91666666666667 0.39433824750968 18.998 > 14 85 F 0.22951059360754 0.08333333333333 0.89433824750968 18.998 > 15 86 F 0.72951059360754 0.08333333333333 0.89433824750968 18.998 > 15 87 F 0.22951059360754 0.41666666666667 0.89433824750968 18.998 > 15 88 F 0.72951059360754 0.41666666666667 0.89433824750968 18.998 > 15 89 F 0.22951059360754 0.75000000000000 0.89433824750968 18.998 > 15 90 F 0.72951059360754 0.75000000000000 0.89433824750968 18.998 > 15 91 F 0.47951059360754 0.08333333333333 0.60566175249032 18.998 > 16 92 F 0.97951059360754 0.08333333333333 0.60566175249032 18.998 > 16 93 F 0.47951059360754 0.41666666666667 0.60566175249032 18.998 > 16 94 F 0.97951059360754 0.41666666666667 0.60566175249032 18.998 > 16 95 F 0.47951059360754 0.75000000000000 0.60566175249032 18.998 > 16 96 F 0.97951059360754 0.75000000000000 0.60566175249032 18.998 > 16 *97 Ca 0.33793451862202 0.08333333333333 0.02609534837089 40.078 > 17 98 Ca 0.83793451862202 0.08333333333333 0.02609534837089 40.078 > 17 99 Ca 0.33793451862202 0.41666666666667 0.02609534837089 40.078 > 17 100 Ca 0.83793451862202 0.41666666666667 0.02609534837089 40.078 > 17 101 Ca 0.33793451862202 0.75000000000000 0.02609534837089 40.078 > 17 102 Ca 0.83793451862202 0.75000000000000 0.02609534837089 40.078 > 17 103 Ca 0.41206548137798 0.25000000000000 0.52609534837089 40.078 > 18 104 Ca 0.91206548137798 0.25000000000000 0.52609534837089 40.078 > 18 105 Ca 0.41206548137798 0.58333333333333 0.52609534837089 40.078 > 18 106 Ca 0.91206548137798 0.58333333333333 0.52609534837089 40.078 > 18 107 Ca 0.41206548137798 0.91666666666667 0.52609534837089 40.078 > 18 108 Ca 0.91206548137798 0.91666666666667 0.52609534837089 40.078 > 18 109 Ca 0.08793451862202 0.08333333333333 0.47390465162911 40.078 > 19 110 Ca 0.58793451862202 0.08333333333333 0.47390465162911 40.078 > 19 111 Ca 0.08793451862202 0.41666666666667 0.47390465162911 40.078 > 19 112 Ca 0.58793451862202 0.41666666666667 0.47390465162911 40.078 > 19 113 Ca 0.08793451862202 0.75000000000000 0.47390465162911 40.078 > 19 114 Ca 0.58793451862202 0.75000000000000 0.47390465162911 40.078 > 19 115 Ca 0.16206548137798 0.25000000000000 0.97390465162911 40.078 > 20 116 Ca 0.66206548137798 0.25000000000000 0.97390465162911 40.078 > 20 117 Ca 0.16206548137798 0.58333333333333 0.97390465162911 40.078 > 20 118 Ca 0.66206548137798 0.58333333333333 0.97390465162911 40.078 > 20 119 Ca 0.16206548137798 0.91666666666667 0.97390465162911 40.078 > 20 120 Ca 0.66206548137798 0.91666666666667 0.97390465162911 40.078 > 20 *121 Ca 0.26242508286817 0.08333333333333 0.65611307814903 40.078 > 21 122 Ca 0.76242508286817 0.08333333333333 0.65611307814903 40.078 > 21 123 Ca 0.26242508286817 0.41666666666667 0.65611307814903 40.078 > 21 124 Ca 0.76242508286817 0.41666666666667 0.65611307814903 40.078 > 21 125 Ca 0.26242508286817 0.75000000000000 0.65611307814903 40.078 > 21 126 Ca 0.76242508286817 0.75000000000000 0.65611307814903 40.078 > 21 127 Ca 0.23757491713183 0.25000000000000 0.34388692185097 40.078 > 22 128 Ca 0.73757491713183 0.25000000000000 0.34388692185097 40.078 > 22 129 Ca 0.23757491713183 0.58333333333333 0.34388692185097 40.078 > 22 130 Ca 0.73757491713183 0.58333333333333 0.34388692185097 40.078 > 22 131 Ca 0.23757491713183 0.91666666666667 0.34388692185097 40.078 > 22 132 Ca 0.73757491713183 0.91666666666667 0.34388692185097 40.078 > 22 133 Ca 0.01242508286817 0.08333333333333 0.84388692185097 40.078 > 23 134 Ca 0.51242508286817 0.08333333333333 0.84388692185097 40.078 > 23 135 Ca 0.01242508286817 0.41666666666667 0.84388692185097 40.078 > 23 136 Ca 0.51242508286817 0.41666666666667 0.84388692185097 40.078 > 23 137 Ca 0.01242508286817 0.75000000000000 0.84388692185097 40.078 > 23 138 Ca 0.51242508286817 0.75000000000000 0.84388692185097 40.078 > 23 139 Ca 0.48757491713183 0.25000000000000 0.15611307814903 40.078 > 24 140 Ca 0.98757491713183 0.25000000000000 0.15611307814903 40.078 > 24 141 Ca 0.48757491713183 0.58333333333333 0.15611307814903 40.078 > 24 142 Ca 0.98757491713183 0.58333333333333 0.15611307814903 40.078 > 24 143 Ca 0.48757491713183 0.91666666666667 0.15611307814903 40.078 > 24 144 Ca 0.98757491713183 0.91666666666667 0.15611307814903 40.078 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6491651 0.0000000 0.0000000 0.0000000 3.4794916 0.0000000 0.0000000 0.0000000 4.2082482 -------------------------- Born effective charges -------------------------- 1 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 2 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 3 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 4 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 5 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 6 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 7 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 8 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 9 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 10 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 11 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 12 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 13 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 14 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 15 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 16 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 17 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 18 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 19 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 20 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 21 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 22 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 23 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 24 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 100 / 400 - Time: 0.776 Solver_block: 200 / 400 - Time: 0.741 Solver_block: 300 / 400 - Time: 0.709 Solver_block: 400 / 400 - Time: 0.730 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) 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 (xz) -0.00000000 (xz) 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 2026-01-07 23:39:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:39:44]------------------------- 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 9.097833110000002 0.000000000000000 0.000000000000000 b 0.000000000000000 3.618467060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): 1 B 0.73578374108197 0.25000000000000 0.32439299614396 10.811 2 B 0.26421625891803 0.75000000000000 0.67560700385604 10.811 3 B 0.23578374108197 0.25000000000000 0.17560700385604 10.811 4 B 0.76421625891803 0.75000000000000 0.82439299614396 10.811 5 N 0.65304234670466 0.25000000000000 0.43794326723558 14.007 6 N 0.34695765329534 0.75000000000000 0.56205673276442 14.007 7 N 0.15304234670466 0.25000000000000 0.06205673276442 14.007 8 N 0.17749111013268 0.75000000000000 0.78361588110392 14.007 9 N 0.32250888986732 0.25000000000000 0.28361588110392 14.007 10 N 0.67749111013268 0.75000000000000 0.71638411889608 14.007 11 N 0.82250888986732 0.25000000000000 0.21638411889608 14.007 12 N 0.84695765329534 0.75000000000000 0.93794326723558 14.007 13 F 0.54097881278492 0.75000000000000 0.10566175249032 18.998 14 F 0.04097881278493 0.75000000000000 0.39433824750968 18.998 15 F 0.45902118721508 0.25000000000000 0.89433824750968 18.998 16 F 0.95902118721508 0.25000000000000 0.60566175249032 18.998 17 Ca 0.67586903724404 0.25000000000000 0.02609534837089 40.078 18 Ca 0.82413096275596 0.75000000000000 0.52609534837089 40.078 19 Ca 0.17586903724404 0.25000000000000 0.47390465162911 40.078 20 Ca 0.32413096275596 0.75000000000000 0.97390465162911 40.078 21 Ca 0.52485016573634 0.25000000000000 0.65611307814903 40.078 22 Ca 0.47514983426366 0.75000000000000 0.34388692185097 40.078 23 Ca 0.02485016573634 0.25000000000000 0.84388692185097 40.078 24 Ca 0.97514983426366 0.75000000000000 0.15611307814903 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.195666220000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855401179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): 1 B 0.36789187054098 0.08333333333333 0.32439299614396 10.811 > 1 2 B 0.86789187054099 0.08333333333333 0.32439299614396 10.811 > 1 3 B 0.36789187054098 0.41666666666667 0.32439299614396 10.811 > 1 4 B 0.86789187054099 0.41666666666667 0.32439299614396 10.811 > 1 5 B 0.36789187054098 0.75000000000000 0.32439299614396 10.811 > 1 6 B 0.86789187054099 0.75000000000000 0.32439299614396 10.811 > 1 7 B 0.13210812945902 0.25000000000000 0.67560700385604 10.811 > 7 8 B 0.63210812945901 0.25000000000000 0.67560700385604 10.811 > 7 9 B 0.13210812945902 0.58333333333333 0.67560700385604 10.811 > 7 10 B 0.63210812945901 0.58333333333333 0.67560700385604 10.811 > 7 11 B 0.13210812945902 0.91666666666667 0.67560700385604 10.811 > 7 12 B 0.63210812945901 0.91666666666667 0.67560700385604 10.811 > 7 13 B 0.11789187054099 0.08333333333333 0.17560700385604 10.811 > 13 14 B 0.61789187054099 0.08333333333333 0.17560700385604 10.811 > 13 15 B 0.11789187054099 0.41666666666667 0.17560700385604 10.811 > 13 16 B 0.61789187054099 0.41666666666667 0.17560700385604 10.811 > 13 17 B 0.11789187054099 0.75000000000000 0.17560700385604 10.811 > 13 18 B 0.61789187054099 0.75000000000000 0.17560700385604 10.811 > 13 19 B 0.38210812945902 0.25000000000000 0.82439299614396 10.811 > 19 20 B 0.88210812945901 0.25000000000000 0.82439299614396 10.811 > 19 21 B 0.38210812945902 0.58333333333333 0.82439299614396 10.811 > 19 22 B 0.88210812945901 0.58333333333333 0.82439299614396 10.811 > 19 23 B 0.38210812945902 0.91666666666667 0.82439299614396 10.811 > 19 24 B 0.88210812945901 0.91666666666667 0.82439299614396 10.811 > 19 25 N 0.32652117335233 0.08333333333333 0.43794326723558 14.007 > 25 26 N 0.82652117335233 0.08333333333333 0.43794326723558 14.007 > 25 27 N 0.32652117335233 0.41666666666667 0.43794326723558 14.007 > 25 28 N 0.82652117335233 0.41666666666667 0.43794326723558 14.007 > 25 29 N 0.32652117335233 0.75000000000000 0.43794326723558 14.007 > 25 30 N 0.82652117335233 0.75000000000000 0.43794326723558 14.007 > 25 31 N 0.17347882664767 0.25000000000000 0.56205673276442 14.007 > 31 32 N 0.67347882664767 0.25000000000000 0.56205673276442 14.007 > 31 33 N 0.17347882664767 0.58333333333333 0.56205673276442 14.007 > 31 34 N 0.67347882664767 0.58333333333333 0.56205673276442 14.007 > 31 35 N 0.17347882664767 0.91666666666667 0.56205673276442 14.007 > 31 36 N 0.67347882664767 0.91666666666667 0.56205673276442 14.007 > 31 37 N 0.07652117335233 0.08333333333333 0.06205673276442 14.007 > 37 38 N 0.57652117335233 0.08333333333333 0.06205673276442 14.007 > 37 39 N 0.07652117335233 0.41666666666667 0.06205673276442 14.007 > 37 40 N 0.57652117335233 0.41666666666667 0.06205673276442 14.007 > 37 41 N 0.07652117335233 0.75000000000000 0.06205673276442 14.007 > 37 42 N 0.57652117335233 0.75000000000000 0.06205673276442 14.007 > 37 43 N 0.08874555506634 0.25000000000000 0.78361588110392 14.007 > 43 44 N 0.58874555506634 0.25000000000000 0.78361588110392 14.007 > 43 45 N 0.08874555506634 0.58333333333333 0.78361588110392 14.007 > 43 46 N 0.58874555506634 0.58333333333333 0.78361588110392 14.007 > 43 47 N 0.08874555506634 0.91666666666667 0.78361588110392 14.007 > 43 48 N 0.58874555506634 0.91666666666667 0.78361588110392 14.007 > 43 49 N 0.16125444493366 0.08333333333333 0.28361588110392 14.007 > 49 50 N 0.66125444493366 0.08333333333333 0.28361588110392 14.007 > 49 51 N 0.16125444493366 0.41666666666667 0.28361588110392 14.007 > 49 52 N 0.66125444493366 0.41666666666667 0.28361588110392 14.007 > 49 53 N 0.16125444493366 0.75000000000000 0.28361588110392 14.007 > 49 54 N 0.66125444493366 0.75000000000000 0.28361588110392 14.007 > 49 55 N 0.33874555506634 0.25000000000000 0.71638411889608 14.007 > 55 56 N 0.83874555506634 0.25000000000000 0.71638411889608 14.007 > 55 57 N 0.33874555506634 0.58333333333333 0.71638411889608 14.007 > 55 58 N 0.83874555506634 0.58333333333333 0.71638411889608 14.007 > 55 59 N 0.33874555506634 0.91666666666667 0.71638411889608 14.007 > 55 60 N 0.83874555506634 0.91666666666667 0.71638411889608 14.007 > 55 61 N 0.41125444493366 0.08333333333333 0.21638411889608 14.007 > 61 62 N 0.91125444493366 0.08333333333333 0.21638411889608 14.007 > 61 63 N 0.41125444493366 0.41666666666667 0.21638411889608 14.007 > 61 64 N 0.91125444493366 0.41666666666667 0.21638411889608 14.007 > 61 65 N 0.41125444493366 0.75000000000000 0.21638411889608 14.007 > 61 66 N 0.91125444493366 0.75000000000000 0.21638411889608 14.007 > 61 67 N 0.42347882664767 0.25000000000000 0.93794326723558 14.007 > 67 68 N 0.92347882664767 0.25000000000000 0.93794326723558 14.007 > 67 69 N 0.42347882664767 0.58333333333333 0.93794326723558 14.007 > 67 70 N 0.92347882664767 0.58333333333333 0.93794326723558 14.007 > 67 71 N 0.42347882664767 0.91666666666667 0.93794326723558 14.007 > 67 72 N 0.92347882664767 0.91666666666667 0.93794326723558 14.007 > 67 73 F 0.27048940639246 0.25000000000000 0.10566175249032 18.998 > 73 74 F 0.77048940639246 0.25000000000000 0.10566175249032 18.998 > 73 75 F 0.27048940639246 0.58333333333333 0.10566175249032 18.998 > 73 76 F 0.77048940639246 0.58333333333333 0.10566175249032 18.998 > 73 77 F 0.27048940639246 0.91666666666667 0.10566175249032 18.998 > 73 78 F 0.77048940639246 0.91666666666667 0.10566175249032 18.998 > 73 79 F 0.02048940639246 0.25000000000000 0.39433824750968 18.998 > 79 80 F 0.52048940639246 0.25000000000000 0.39433824750968 18.998 > 79 81 F 0.02048940639246 0.58333333333333 0.39433824750968 18.998 > 79 82 F 0.52048940639246 0.58333333333333 0.39433824750968 18.998 > 79 83 F 0.02048940639246 0.91666666666667 0.39433824750968 18.998 > 79 84 F 0.52048940639246 0.91666666666667 0.39433824750968 18.998 > 79 85 F 0.22951059360754 0.08333333333333 0.89433824750968 18.998 > 85 86 F 0.72951059360754 0.08333333333333 0.89433824750968 18.998 > 85 87 F 0.22951059360754 0.41666666666667 0.89433824750968 18.998 > 85 88 F 0.72951059360754 0.41666666666667 0.89433824750968 18.998 > 85 89 F 0.22951059360754 0.75000000000000 0.89433824750968 18.998 > 85 90 F 0.72951059360754 0.75000000000000 0.89433824750968 18.998 > 85 91 F 0.47951059360754 0.08333333333333 0.60566175249032 18.998 > 91 92 F 0.97951059360754 0.08333333333333 0.60566175249032 18.998 > 91 93 F 0.47951059360754 0.41666666666667 0.60566175249032 18.998 > 91 94 F 0.97951059360754 0.41666666666667 0.60566175249032 18.998 > 91 95 F 0.47951059360754 0.75000000000000 0.60566175249032 18.998 > 91 96 F 0.97951059360754 0.75000000000000 0.60566175249032 18.998 > 91 97 Ca 0.33793451862202 0.08333333333333 0.02609534837089 40.078 > 97 98 Ca 0.83793451862202 0.08333333333333 0.02609534837089 40.078 > 97 99 Ca 0.33793451862202 0.41666666666667 0.02609534837089 40.078 > 97 100 Ca 0.83793451862202 0.41666666666667 0.02609534837089 40.078 > 97 101 Ca 0.33793451862202 0.75000000000000 0.02609534837089 40.078 > 97 102 Ca 0.83793451862202 0.75000000000000 0.02609534837089 40.078 > 97 103 Ca 0.41206548137798 0.25000000000000 0.52609534837089 40.078 > 103 104 Ca 0.91206548137798 0.25000000000000 0.52609534837089 40.078 > 103 105 Ca 0.41206548137798 0.58333333333333 0.52609534837089 40.078 > 103 106 Ca 0.91206548137798 0.58333333333333 0.52609534837089 40.078 > 103 107 Ca 0.41206548137798 0.91666666666667 0.52609534837089 40.078 > 103 108 Ca 0.91206548137798 0.91666666666667 0.52609534837089 40.078 > 103 109 Ca 0.08793451862202 0.08333333333333 0.47390465162911 40.078 > 109 110 Ca 0.58793451862202 0.08333333333333 0.47390465162911 40.078 > 109 111 Ca 0.08793451862202 0.41666666666667 0.47390465162911 40.078 > 109 112 Ca 0.58793451862202 0.41666666666667 0.47390465162911 40.078 > 109 113 Ca 0.08793451862202 0.75000000000000 0.47390465162911 40.078 > 109 114 Ca 0.58793451862202 0.75000000000000 0.47390465162911 40.078 > 109 115 Ca 0.16206548137798 0.25000000000000 0.97390465162911 40.078 > 115 116 Ca 0.66206548137798 0.25000000000000 0.97390465162911 40.078 > 115 117 Ca 0.16206548137798 0.58333333333333 0.97390465162911 40.078 > 115 118 Ca 0.66206548137798 0.58333333333333 0.97390465162911 40.078 > 115 119 Ca 0.16206548137798 0.91666666666667 0.97390465162911 40.078 > 115 120 Ca 0.66206548137798 0.91666666666667 0.97390465162911 40.078 > 115 121 Ca 0.26242508286817 0.08333333333333 0.65611307814903 40.078 > 121 122 Ca 0.76242508286817 0.08333333333333 0.65611307814903 40.078 > 121 123 Ca 0.26242508286817 0.41666666666667 0.65611307814903 40.078 > 121 124 Ca 0.76242508286817 0.41666666666667 0.65611307814903 40.078 > 121 125 Ca 0.26242508286817 0.75000000000000 0.65611307814903 40.078 > 121 126 Ca 0.76242508286817 0.75000000000000 0.65611307814903 40.078 > 121 127 Ca 0.23757491713183 0.25000000000000 0.34388692185097 40.078 > 127 128 Ca 0.73757491713183 0.25000000000000 0.34388692185097 40.078 > 127 129 Ca 0.23757491713183 0.58333333333333 0.34388692185097 40.078 > 127 130 Ca 0.73757491713183 0.58333333333333 0.34388692185097 40.078 > 127 131 Ca 0.23757491713183 0.91666666666667 0.34388692185097 40.078 > 127 132 Ca 0.73757491713183 0.91666666666667 0.34388692185097 40.078 > 127 133 Ca 0.01242508286817 0.08333333333333 0.84388692185097 40.078 > 133 134 Ca 0.51242508286817 0.08333333333333 0.84388692185097 40.078 > 133 135 Ca 0.01242508286817 0.41666666666667 0.84388692185097 40.078 > 133 136 Ca 0.51242508286817 0.41666666666667 0.84388692185097 40.078 > 133 137 Ca 0.01242508286817 0.75000000000000 0.84388692185097 40.078 > 133 138 Ca 0.51242508286817 0.75000000000000 0.84388692185097 40.078 > 133 139 Ca 0.48757491713183 0.25000000000000 0.15611307814903 40.078 > 139 140 Ca 0.98757491713183 0.25000000000000 0.15611307814903 40.078 > 139 141 Ca 0.48757491713183 0.58333333333333 0.15611307814903 40.078 > 139 142 Ca 0.98757491713183 0.58333333333333 0.15611307814903 40.078 > 139 143 Ca 0.48757491713183 0.91666666666667 0.15611307814903 40.078 > 139 144 Ca 0.98757491713183 0.91666666666667 0.15611307814903 40.078 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6491651 0.0000000 0.0000000 0.0000000 3.4794916 0.0000000 0.0000000 0.0000000 4.2082482 -------------------------- Born effective charges -------------------------- 1 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 2 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 3 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 4 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 5 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 6 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 7 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 8 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 9 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 10 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 11 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 12 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 13 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 14 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 15 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 16 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 17 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 18 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 19 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 20 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 21 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 22 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 23 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 24 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 ---------------------------------------------------------------------------- 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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 2026-01-07 23:40:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.097833110000002 0.000000000000000 0.000000000000000 b 0.000000000000000 3.618467060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): 1 B 0.73578374108197 0.25000000000000 0.32439299614396 10.811 2 B 0.26421625891803 0.75000000000000 0.67560700385604 10.811 3 B 0.23578374108197 0.25000000000000 0.17560700385604 10.811 4 B 0.76421625891803 0.75000000000000 0.82439299614396 10.811 5 N 0.65304234670466 0.25000000000000 0.43794326723558 14.007 6 N 0.34695765329534 0.75000000000000 0.56205673276442 14.007 7 N 0.15304234670466 0.25000000000000 0.06205673276442 14.007 8 N 0.17749111013268 0.75000000000000 0.78361588110392 14.007 9 N 0.32250888986732 0.25000000000000 0.28361588110392 14.007 10 N 0.67749111013268 0.75000000000000 0.71638411889608 14.007 11 N 0.82250888986732 0.25000000000000 0.21638411889608 14.007 12 N 0.84695765329534 0.75000000000000 0.93794326723558 14.007 13 F 0.54097881278492 0.75000000000000 0.10566175249032 18.998 14 F 0.04097881278493 0.75000000000000 0.39433824750968 18.998 15 F 0.45902118721508 0.25000000000000 0.89433824750968 18.998 16 F 0.95902118721508 0.25000000000000 0.60566175249032 18.998 17 Ca 0.67586903724404 0.25000000000000 0.02609534837089 40.078 18 Ca 0.82413096275596 0.75000000000000 0.52609534837089 40.078 19 Ca 0.17586903724404 0.25000000000000 0.47390465162911 40.078 20 Ca 0.32413096275596 0.75000000000000 0.97390465162911 40.078 21 Ca 0.52485016573634 0.25000000000000 0.65611307814903 40.078 22 Ca 0.47514983426366 0.75000000000000 0.34388692185097 40.078 23 Ca 0.02485016573634 0.25000000000000 0.84388692185097 40.078 24 Ca 0.97514983426366 0.75000000000000 0.15611307814903 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.195666220000003 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855401179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.901587190000001 Atomic positions (fractional): 1 B 0.36789187054098 0.08333333333333 0.32439299614396 10.811 > 1 2 B 0.86789187054099 0.08333333333333 0.32439299614396 10.811 > 1 3 B 0.36789187054098 0.41666666666667 0.32439299614396 10.811 > 1 4 B 0.86789187054099 0.41666666666667 0.32439299614396 10.811 > 1 5 B 0.36789187054098 0.75000000000000 0.32439299614396 10.811 > 1 6 B 0.86789187054099 0.75000000000000 0.32439299614396 10.811 > 1 7 B 0.13210812945902 0.25000000000000 0.67560700385604 10.811 > 7 8 B 0.63210812945901 0.25000000000000 0.67560700385604 10.811 > 7 9 B 0.13210812945902 0.58333333333333 0.67560700385604 10.811 > 7 10 B 0.63210812945901 0.58333333333333 0.67560700385604 10.811 > 7 11 B 0.13210812945902 0.91666666666667 0.67560700385604 10.811 > 7 12 B 0.63210812945901 0.91666666666667 0.67560700385604 10.811 > 7 13 B 0.11789187054099 0.08333333333333 0.17560700385604 10.811 > 13 14 B 0.61789187054099 0.08333333333333 0.17560700385604 10.811 > 13 15 B 0.11789187054099 0.41666666666667 0.17560700385604 10.811 > 13 16 B 0.61789187054099 0.41666666666667 0.17560700385604 10.811 > 13 17 B 0.11789187054099 0.75000000000000 0.17560700385604 10.811 > 13 18 B 0.61789187054099 0.75000000000000 0.17560700385604 10.811 > 13 19 B 0.38210812945902 0.25000000000000 0.82439299614396 10.811 > 19 20 B 0.88210812945901 0.25000000000000 0.82439299614396 10.811 > 19 21 B 0.38210812945902 0.58333333333333 0.82439299614396 10.811 > 19 22 B 0.88210812945901 0.58333333333333 0.82439299614396 10.811 > 19 23 B 0.38210812945902 0.91666666666667 0.82439299614396 10.811 > 19 24 B 0.88210812945901 0.91666666666667 0.82439299614396 10.811 > 19 25 N 0.32652117335233 0.08333333333333 0.43794326723558 14.007 > 25 26 N 0.82652117335233 0.08333333333333 0.43794326723558 14.007 > 25 27 N 0.32652117335233 0.41666666666667 0.43794326723558 14.007 > 25 28 N 0.82652117335233 0.41666666666667 0.43794326723558 14.007 > 25 29 N 0.32652117335233 0.75000000000000 0.43794326723558 14.007 > 25 30 N 0.82652117335233 0.75000000000000 0.43794326723558 14.007 > 25 31 N 0.17347882664767 0.25000000000000 0.56205673276442 14.007 > 31 32 N 0.67347882664767 0.25000000000000 0.56205673276442 14.007 > 31 33 N 0.17347882664767 0.58333333333333 0.56205673276442 14.007 > 31 34 N 0.67347882664767 0.58333333333333 0.56205673276442 14.007 > 31 35 N 0.17347882664767 0.91666666666667 0.56205673276442 14.007 > 31 36 N 0.67347882664767 0.91666666666667 0.56205673276442 14.007 > 31 37 N 0.07652117335233 0.08333333333333 0.06205673276442 14.007 > 37 38 N 0.57652117335233 0.08333333333333 0.06205673276442 14.007 > 37 39 N 0.07652117335233 0.41666666666667 0.06205673276442 14.007 > 37 40 N 0.57652117335233 0.41666666666667 0.06205673276442 14.007 > 37 41 N 0.07652117335233 0.75000000000000 0.06205673276442 14.007 > 37 42 N 0.57652117335233 0.75000000000000 0.06205673276442 14.007 > 37 43 N 0.08874555506634 0.25000000000000 0.78361588110392 14.007 > 43 44 N 0.58874555506634 0.25000000000000 0.78361588110392 14.007 > 43 45 N 0.08874555506634 0.58333333333333 0.78361588110392 14.007 > 43 46 N 0.58874555506634 0.58333333333333 0.78361588110392 14.007 > 43 47 N 0.08874555506634 0.91666666666667 0.78361588110392 14.007 > 43 48 N 0.58874555506634 0.91666666666667 0.78361588110392 14.007 > 43 49 N 0.16125444493366 0.08333333333333 0.28361588110392 14.007 > 49 50 N 0.66125444493366 0.08333333333333 0.28361588110392 14.007 > 49 51 N 0.16125444493366 0.41666666666667 0.28361588110392 14.007 > 49 52 N 0.66125444493366 0.41666666666667 0.28361588110392 14.007 > 49 53 N 0.16125444493366 0.75000000000000 0.28361588110392 14.007 > 49 54 N 0.66125444493366 0.75000000000000 0.28361588110392 14.007 > 49 55 N 0.33874555506634 0.25000000000000 0.71638411889608 14.007 > 55 56 N 0.83874555506634 0.25000000000000 0.71638411889608 14.007 > 55 57 N 0.33874555506634 0.58333333333333 0.71638411889608 14.007 > 55 58 N 0.83874555506634 0.58333333333333 0.71638411889608 14.007 > 55 59 N 0.33874555506634 0.91666666666667 0.71638411889608 14.007 > 55 60 N 0.83874555506634 0.91666666666667 0.71638411889608 14.007 > 55 61 N 0.41125444493366 0.08333333333333 0.21638411889608 14.007 > 61 62 N 0.91125444493366 0.08333333333333 0.21638411889608 14.007 > 61 63 N 0.41125444493366 0.41666666666667 0.21638411889608 14.007 > 61 64 N 0.91125444493366 0.41666666666667 0.21638411889608 14.007 > 61 65 N 0.41125444493366 0.75000000000000 0.21638411889608 14.007 > 61 66 N 0.91125444493366 0.75000000000000 0.21638411889608 14.007 > 61 67 N 0.42347882664767 0.25000000000000 0.93794326723558 14.007 > 67 68 N 0.92347882664767 0.25000000000000 0.93794326723558 14.007 > 67 69 N 0.42347882664767 0.58333333333333 0.93794326723558 14.007 > 67 70 N 0.92347882664767 0.58333333333333 0.93794326723558 14.007 > 67 71 N 0.42347882664767 0.91666666666667 0.93794326723558 14.007 > 67 72 N 0.92347882664767 0.91666666666667 0.93794326723558 14.007 > 67 73 F 0.27048940639246 0.25000000000000 0.10566175249032 18.998 > 73 74 F 0.77048940639246 0.25000000000000 0.10566175249032 18.998 > 73 75 F 0.27048940639246 0.58333333333333 0.10566175249032 18.998 > 73 76 F 0.77048940639246 0.58333333333333 0.10566175249032 18.998 > 73 77 F 0.27048940639246 0.91666666666667 0.10566175249032 18.998 > 73 78 F 0.77048940639246 0.91666666666667 0.10566175249032 18.998 > 73 79 F 0.02048940639246 0.25000000000000 0.39433824750968 18.998 > 79 80 F 0.52048940639246 0.25000000000000 0.39433824750968 18.998 > 79 81 F 0.02048940639246 0.58333333333333 0.39433824750968 18.998 > 79 82 F 0.52048940639246 0.58333333333333 0.39433824750968 18.998 > 79 83 F 0.02048940639246 0.91666666666667 0.39433824750968 18.998 > 79 84 F 0.52048940639246 0.91666666666667 0.39433824750968 18.998 > 79 85 F 0.22951059360754 0.08333333333333 0.89433824750968 18.998 > 85 86 F 0.72951059360754 0.08333333333333 0.89433824750968 18.998 > 85 87 F 0.22951059360754 0.41666666666667 0.89433824750968 18.998 > 85 88 F 0.72951059360754 0.41666666666667 0.89433824750968 18.998 > 85 89 F 0.22951059360754 0.75000000000000 0.89433824750968 18.998 > 85 90 F 0.72951059360754 0.75000000000000 0.89433824750968 18.998 > 85 91 F 0.47951059360754 0.08333333333333 0.60566175249032 18.998 > 91 92 F 0.97951059360754 0.08333333333333 0.60566175249032 18.998 > 91 93 F 0.47951059360754 0.41666666666667 0.60566175249032 18.998 > 91 94 F 0.97951059360754 0.41666666666667 0.60566175249032 18.998 > 91 95 F 0.47951059360754 0.75000000000000 0.60566175249032 18.998 > 91 96 F 0.97951059360754 0.75000000000000 0.60566175249032 18.998 > 91 97 Ca 0.33793451862202 0.08333333333333 0.02609534837089 40.078 > 97 98 Ca 0.83793451862202 0.08333333333333 0.02609534837089 40.078 > 97 99 Ca 0.33793451862202 0.41666666666667 0.02609534837089 40.078 > 97 100 Ca 0.83793451862202 0.41666666666667 0.02609534837089 40.078 > 97 101 Ca 0.33793451862202 0.75000000000000 0.02609534837089 40.078 > 97 102 Ca 0.83793451862202 0.75000000000000 0.02609534837089 40.078 > 97 103 Ca 0.41206548137798 0.25000000000000 0.52609534837089 40.078 > 103 104 Ca 0.91206548137798 0.25000000000000 0.52609534837089 40.078 > 103 105 Ca 0.41206548137798 0.58333333333333 0.52609534837089 40.078 > 103 106 Ca 0.91206548137798 0.58333333333333 0.52609534837089 40.078 > 103 107 Ca 0.41206548137798 0.91666666666667 0.52609534837089 40.078 > 103 108 Ca 0.91206548137798 0.91666666666667 0.52609534837089 40.078 > 103 109 Ca 0.08793451862202 0.08333333333333 0.47390465162911 40.078 > 109 110 Ca 0.58793451862202 0.08333333333333 0.47390465162911 40.078 > 109 111 Ca 0.08793451862202 0.41666666666667 0.47390465162911 40.078 > 109 112 Ca 0.58793451862202 0.41666666666667 0.47390465162911 40.078 > 109 113 Ca 0.08793451862202 0.75000000000000 0.47390465162911 40.078 > 109 114 Ca 0.58793451862202 0.75000000000000 0.47390465162911 40.078 > 109 115 Ca 0.16206548137798 0.25000000000000 0.97390465162911 40.078 > 115 116 Ca 0.66206548137798 0.25000000000000 0.97390465162911 40.078 > 115 117 Ca 0.16206548137798 0.58333333333333 0.97390465162911 40.078 > 115 118 Ca 0.66206548137798 0.58333333333333 0.97390465162911 40.078 > 115 119 Ca 0.16206548137798 0.91666666666667 0.97390465162911 40.078 > 115 120 Ca 0.66206548137798 0.91666666666667 0.97390465162911 40.078 > 115 121 Ca 0.26242508286817 0.08333333333333 0.65611307814903 40.078 > 121 122 Ca 0.76242508286817 0.08333333333333 0.65611307814903 40.078 > 121 123 Ca 0.26242508286817 0.41666666666667 0.65611307814903 40.078 > 121 124 Ca 0.76242508286817 0.41666666666667 0.65611307814903 40.078 > 121 125 Ca 0.26242508286817 0.75000000000000 0.65611307814903 40.078 > 121 126 Ca 0.76242508286817 0.75000000000000 0.65611307814903 40.078 > 121 127 Ca 0.23757491713183 0.25000000000000 0.34388692185097 40.078 > 127 128 Ca 0.73757491713183 0.25000000000000 0.34388692185097 40.078 > 127 129 Ca 0.23757491713183 0.58333333333333 0.34388692185097 40.078 > 127 130 Ca 0.73757491713183 0.58333333333333 0.34388692185097 40.078 > 127 131 Ca 0.23757491713183 0.91666666666667 0.34388692185097 40.078 > 127 132 Ca 0.73757491713183 0.91666666666667 0.34388692185097 40.078 > 127 133 Ca 0.01242508286817 0.08333333333333 0.84388692185097 40.078 > 133 134 Ca 0.51242508286817 0.08333333333333 0.84388692185097 40.078 > 133 135 Ca 0.01242508286817 0.41666666666667 0.84388692185097 40.078 > 133 136 Ca 0.51242508286817 0.41666666666667 0.84388692185097 40.078 > 133 137 Ca 0.01242508286817 0.75000000000000 0.84388692185097 40.078 > 133 138 Ca 0.51242508286817 0.75000000000000 0.84388692185097 40.078 > 133 139 Ca 0.48757491713183 0.25000000000000 0.15611307814903 40.078 > 139 140 Ca 0.98757491713183 0.25000000000000 0.15611307814903 40.078 > 139 141 Ca 0.48757491713183 0.58333333333333 0.15611307814903 40.078 > 139 142 Ca 0.98757491713183 0.58333333333333 0.15611307814903 40.078 > 139 143 Ca 0.48757491713183 0.91666666666667 0.15611307814903 40.078 > 139 144 Ca 0.98757491713183 0.91666666666667 0.15611307814903 40.078 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6491651 0.0000000 0.0000000 0.0000000 3.4794916 0.0000000 0.0000000 0.0000000 4.2082482 -------------------------- Born effective charges -------------------------- 1 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 2 B 0.8346806 0.0000000 -1.5412348 0.0000000 -0.1879436 0.0000000 -1.5812298 0.0000000 2.0130454 3 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 4 B 0.8346806 0.0000000 1.5412348 0.0000000 -0.1879436 0.0000000 1.5812298 0.0000000 2.0130454 5 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 6 N -2.1257854 0.0000000 0.5954037 0.0000000 -1.7011013 0.0000000 0.7509940 0.0000000 -2.8829728 7 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 8 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 9 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 10 N -2.0283449 0.0000000 -0.7777155 0.0000000 -1.6836195 0.0000000 -0.7633486 0.0000000 -2.8403483 11 N -2.0283449 0.0000000 0.7777155 0.0000000 -1.6836195 0.0000000 0.7633486 0.0000000 -2.8403483 12 N -2.1257854 0.0000000 -0.5954037 0.0000000 -1.7011013 0.0000000 -0.7509940 0.0000000 -2.8829728 13 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 14 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 15 F -1.4441382 0.0000000 0.1637793 0.0000000 -1.3032814 0.0000000 0.0638561 0.0000000 -1.3017916 16 F -1.4441382 0.0000000 -0.1637793 0.0000000 -1.3032814 0.0000000 -0.0638561 0.0000000 -1.3017916 17 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 18 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 19 Ca 2.1239762 0.0000000 0.1258421 0.0000000 2.3969558 0.0000000 -0.0737495 0.0000000 2.6008662 20 Ca 2.1239762 0.0000000 -0.1258421 0.0000000 2.3969558 0.0000000 0.0737495 0.0000000 2.6008662 21 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 22 Ca 2.6396117 0.0000000 0.0845869 0.0000000 2.4789900 0.0000000 -0.0063529 0.0000000 2.4112011 23 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 24 Ca 2.6396117 0.0000000 -0.0845869 0.0000000 2.4789900 0.0000000 0.0063529 0.0000000 2.4112011 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- 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 ... [ 5 14 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 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 1.680 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.906 ( 0.000 0.000 0.000) 0.000 8.041 ( 0.000 0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 9.001 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.089 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.409 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 10.457 ( 0.000 0.000 0.000) 0.000 10.466 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 11.753 ( 0.000 0.000 0.000) 0.000 11.940 ( 0.000 0.000 0.000) 0.000 12.360 ( 0.000 0.000 0.000) 0.000 12.375 ( 0.000 0.000 0.000) 0.000 17.386 ( 0.000 0.000 0.000) 0.000 17.389 ( 0.000 0.000 0.000) 0.000 17.411 ( 0.000 0.000 0.000) 0.000 17.432 ( 0.000 0.000 0.000) 0.000 17.889 ( 0.000 0.000 0.000) 0.000 18.010 ( 0.000 0.000 0.000) 0.000 18.033 ( 0.000 0.000 0.000) 0.000 18.409 ( 0.000 0.000 0.000) 0.000 31.904 ( 0.000 0.000 0.000) 0.000 31.931 ( 0.000 0.000 0.000) 0.000 31.985 ( 0.000 0.000 0.000) 0.000 32.009 ( 0.000 0.000 0.000) 0.000 51.612 ( 0.000 0.000 0.000) 0.000 52.048 ( 0.000 0.000 0.000) 0.000 52.511 ( 0.000 0.000 0.000) 0.000 53.991 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 35.168 0.000 0.000) 35.168 0.848 ( 36.871 0.000 0.000) 36.871 1.417 ( 62.304 0.000 0.000) 62.304 1.778 ( 7.616 0.000 0.000) 7.616 2.826 ( -1.151 0.000 0.000) 1.151 3.027 ( -25.302 0.000 0.000) 25.302 3.097 ( -7.899 0.000 0.000) 7.899 3.343 ( -24.188 0.000 0.000) 24.188 3.700 ( 20.564 0.000 0.000) 20.564 3.933 ( -1.854 0.000 0.000) 1.854 4.243 ( 4.588 0.000 0.000) 4.588 4.391 ( 12.095 0.000 0.000) 12.095 4.401 ( -5.853 0.000 0.000) 5.853 4.465 ( -9.539 0.000 0.000) 9.539 4.720 ( 5.497 0.000 0.000) 5.497 4.808 ( 0.892 0.000 0.000) 0.892 4.983 ( -0.685 0.000 0.000) 0.685 5.410 ( 16.091 0.000 0.000) 16.091 5.645 ( -50.556 0.000 0.000) 50.556 6.317 ( 7.760 0.000 0.000) 7.760 6.422 ( -10.960 0.000 0.000) 10.960 6.658 ( -14.639 0.000 0.000) 14.639 6.734 ( 0.900 0.000 0.000) 0.900 6.870 ( 7.107 0.000 0.000) 7.107 6.903 ( -2.773 0.000 0.000) 2.773 6.965 ( 0.541 0.000 0.000) 0.541 7.013 ( -0.796 0.000 0.000) 0.796 7.092 ( -8.850 0.000 0.000) 8.850 7.188 ( 9.230 0.000 0.000) 9.230 7.459 ( 5.317 0.000 0.000) 5.317 7.555 ( 0.572 0.000 0.000) 0.572 7.560 ( 0.433 0.000 0.000) 0.433 7.711 ( 8.731 0.000 0.000) 8.731 7.748 ( -0.966 0.000 0.000) 0.966 7.951 ( 5.191 0.000 0.000) 5.191 8.174 ( 0.605 0.000 0.000) 0.605 8.187 ( 16.330 0.000 0.000) 16.330 8.250 ( -0.978 0.000 0.000) 0.978 8.407 ( 0.605 0.000 0.000) 0.605 8.418 ( -6.037 0.000 0.000) 6.037 8.622 ( -4.808 0.000 0.000) 4.808 8.742 ( -3.341 0.000 0.000) 3.341 9.115 ( 2.211 0.000 0.000) 2.211 9.154 ( 13.589 0.000 0.000) 13.589 9.196 ( 2.234 0.000 0.000) 2.234 9.319 ( -2.063 0.000 0.000) 2.063 9.404 ( -2.080 0.000 0.000) 2.080 9.452 ( 2.404 0.000 0.000) 2.404 10.165 ( -12.392 0.000 0.000) 12.392 10.346 ( 2.382 0.000 0.000) 2.382 10.897 ( 19.153 0.000 0.000) 19.153 11.639 ( -9.779 0.000 0.000) 9.779 11.786 ( -10.638 0.000 0.000) 10.638 12.000 ( -9.047 0.000 0.000) 9.047 12.498 ( 9.421 0.000 0.000) 9.421 13.002 ( -4.380 0.000 0.000) 4.380 17.388 ( 0.235 0.000 0.000) 0.235 17.393 ( 0.372 0.000 0.000) 0.372 17.409 ( -0.179 0.000 0.000) 0.179 17.428 ( -0.370 0.000 0.000) 0.370 17.909 ( 1.651 0.000 0.000) 1.651 18.023 ( -0.838 0.000 0.000) 0.838 18.289 ( 1.012 0.000 0.000) 1.012 18.395 ( -1.182 0.000 0.000) 1.182 31.904 ( 0.043 0.000 0.000) 0.043 31.927 ( -0.398 0.000 0.000) 0.398 31.995 ( 0.746 0.000 0.000) 0.746 32.012 ( 0.234 0.000 0.000) 0.234 51.650 ( 3.414 0.000 0.000) 3.414 52.004 ( -3.867 0.000 0.000) 3.867 53.481 ( 4.859 0.000 0.000) 4.859 53.936 ( -4.798 0.000 0.000) 4.798 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 28.102 0.000 0.000) 28.102 1.597 ( 31.076 0.000 0.000) 31.076 1.884 ( -3.114 0.000 0.000) 3.114 2.180 ( -15.649 0.000 0.000) 15.649 2.891 ( -8.669 0.000 0.000) 8.669 2.891 ( -12.485 0.000 0.000) 12.485 3.011 ( 17.572 0.000 0.000) 17.572 3.040 ( 47.632 0.000 0.000) 47.632 3.535 ( -24.006 0.000 0.000) 24.006 4.014 ( -3.287 0.000 0.000) 3.287 4.275 ( 0.845 0.000 0.000) 0.845 4.309 ( -2.586 0.000 0.000) 2.586 4.360 ( -4.479 0.000 0.000) 4.479 4.498 ( -42.686 0.000 0.000) 42.686 4.657 ( 9.343 0.000 0.000) 9.343 4.773 ( -1.196 0.000 0.000) 1.196 4.976 ( 8.967 0.000 0.000) 8.967 5.021 ( 3.038 0.000 0.000) 3.038 5.703 ( 12.025 0.000 0.000) 12.025 6.047 ( -19.571 0.000 0.000) 19.571 6.403 ( -0.493 0.000 0.000) 0.493 6.433 ( -4.992 0.000 0.000) 4.992 6.769 ( 2.297 0.000 0.000) 2.297 6.833 ( -3.324 0.000 0.000) 3.324 6.967 ( 6.814 0.000 0.000) 6.814 6.977 ( 0.602 0.000 0.000) 0.602 6.993 ( -0.879 0.000 0.000) 0.879 7.178 ( 12.799 0.000 0.000) 12.799 7.188 ( -9.136 0.000 0.000) 9.136 7.432 ( -7.952 0.000 0.000) 7.952 7.567 ( 0.371 0.000 0.000) 0.371 7.568 ( 0.223 0.000 0.000) 0.223 7.866 ( 11.228 0.000 0.000) 11.228 7.931 ( 12.184 0.000 0.000) 12.184 8.031 ( -0.245 0.000 0.000) 0.245 8.193 ( 1.158 0.000 0.000) 1.158 8.222 ( -1.384 0.000 0.000) 1.384 8.228 ( -11.662 0.000 0.000) 11.662 8.304 ( -2.276 0.000 0.000) 2.276 8.344 ( -10.643 0.000 0.000) 10.643 8.604 ( 12.916 0.000 0.000) 12.916 8.778 ( -1.629 0.000 0.000) 1.629 9.179 ( 3.467 0.000 0.000) 3.467 9.257 ( -3.383 0.000 0.000) 3.383 9.262 ( 3.535 0.000 0.000) 3.535 9.341 ( -3.438 0.000 0.000) 3.438 9.515 ( 4.058 0.000 0.000) 4.058 9.518 ( 10.986 0.000 0.000) 10.986 10.016 ( 3.893 0.000 0.000) 3.893 10.288 ( -10.502 0.000 0.000) 10.502 11.289 ( 13.954 0.000 0.000) 13.954 11.426 ( -6.029 0.000 0.000) 6.029 11.586 ( -4.137 0.000 0.000) 4.137 11.749 ( -12.953 0.000 0.000) 12.953 12.704 ( 8.818 0.000 0.000) 8.818 12.877 ( -6.848 0.000 0.000) 6.848 17.395 ( 0.373 0.000 0.000) 0.373 17.403 ( -0.329 0.000 0.000) 0.329 17.404 ( 0.579 0.000 0.000) 0.579 17.417 ( -0.588 0.000 0.000) 0.588 17.953 ( 2.136 0.000 0.000) 2.136 17.996 ( -1.653 0.000 0.000) 1.653 18.320 ( 1.740 0.000 0.000) 1.740 18.360 ( -1.843 0.000 0.000) 1.843 31.908 ( 0.317 0.000 0.000) 0.317 31.917 ( -0.471 0.000 0.000) 0.471 32.011 ( 0.517 0.000 0.000) 0.517 32.016 ( 0.009 0.000 0.000) 0.009 51.755 ( 5.830 0.000 0.000) 5.830 51.891 ( -6.101 0.000 0.000) 6.101 53.623 ( 7.619 0.000 0.000) 7.619 53.795 ( -7.579 0.000 0.000) 7.579 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 26.061 0.000) 26.061 0.713 ( 0.000 37.262 0.000) 37.262 1.352 ( 0.000 67.643 0.000) 67.643 2.009 ( 0.000 27.654 0.000) 27.654 3.104 ( 0.000 18.237 0.000) 18.237 3.232 ( 0.000 3.081 0.000) 3.081 3.371 ( 0.000 0.947 0.000) 0.947 3.550 ( 0.000 0.492 0.000) 0.492 3.750 ( 0.000 10.578 0.000) 10.578 3.904 ( 0.000 11.835 0.000) 11.835 4.085 ( 0.000 9.491 0.000) 9.491 4.546 ( 0.000 20.777 0.000) 20.777 4.639 ( 0.000 1.460 0.000) 1.460 4.712 ( 0.000 14.780 0.000) 14.780 4.729 ( 0.000 8.681 0.000) 8.681 5.005 ( 0.000 3.396 0.000) 3.396 5.069 ( 0.000 8.043 0.000) 8.043 5.090 ( 0.000 12.868 0.000) 12.868 6.205 ( 0.000 0.561 0.000) 0.561 6.370 ( 0.000 -7.876 0.000) 7.876 6.548 ( 0.000 -3.295 0.000) 3.295 6.660 ( 0.000 -1.460 0.000) 1.460 6.780 ( 0.000 0.628 0.000) 0.628 6.814 ( 0.000 -6.438 0.000) 6.438 6.919 ( 0.000 7.199 0.000) 7.199 7.010 ( 0.000 3.547 0.000) 3.547 7.021 ( 0.000 -3.415 0.000) 3.415 7.161 ( 0.000 10.173 0.000) 10.173 7.228 ( 0.000 14.426 0.000) 14.426 7.346 ( 0.000 -7.985 0.000) 7.985 7.448 ( 0.000 4.918 0.000) 4.918 7.696 ( 0.000 -3.838 0.000) 3.838 7.816 ( 0.000 -4.989 0.000) 4.989 7.869 ( 0.000 12.926 0.000) 12.926 7.882 ( 0.000 -2.272 0.000) 2.272 8.012 ( 0.000 -2.604 0.000) 2.604 8.176 ( 0.000 0.543 0.000) 0.543 8.278 ( 0.000 1.488 0.000) 1.488 8.372 ( 0.000 -3.978 0.000) 3.978 8.397 ( 0.000 -6.758 0.000) 6.758 8.568 ( 0.000 -2.005 0.000) 2.005 8.773 ( 0.000 9.821 0.000) 9.821 8.979 ( 0.000 -2.834 0.000) 2.834 9.000 ( 0.000 -0.088 0.000) 0.088 9.203 ( 0.000 9.064 0.000) 9.064 9.261 ( 0.000 8.412 0.000) 8.412 9.364 ( 0.000 -4.420 0.000) 4.420 9.429 ( 0.000 -0.271 0.000) 0.271 10.437 ( 0.000 -2.150 0.000) 2.150 10.470 ( 0.000 1.359 0.000) 1.359 10.517 ( 0.000 -0.031 0.000) 0.031 11.699 ( 0.000 -5.390 0.000) 5.390 11.906 ( 0.000 -3.394 0.000) 3.394 12.247 ( 0.000 -11.017 0.000) 11.017 12.289 ( 0.000 -8.443 0.000) 8.443 13.138 ( 0.000 -3.306 0.000) 3.306 17.419 ( 0.000 2.983 0.000) 2.983 17.425 ( 0.000 1.340 0.000) 1.340 17.450 ( 0.000 1.678 0.000) 1.678 17.888 ( 0.000 -0.141 0.000) 0.141 17.919 ( 0.000 -0.370 0.000) 0.370 18.008 ( 0.000 -0.168 0.000) 0.168 18.026 ( 0.000 -0.653 0.000) 0.653 18.390 ( 0.000 -1.863 0.000) 1.863 31.894 ( 0.000 -0.974 0.000) 0.974 31.917 ( 0.000 -1.321 0.000) 1.321 31.974 ( 0.000 -1.102 0.000) 1.102 32.001 ( 0.000 -0.841 0.000) 0.841 51.601 ( 0.000 -1.079 0.000) 1.079 52.009 ( 0.000 -3.918 0.000) 3.918 52.465 ( 0.000 -4.520 0.000) 4.520 53.870 ( 0.000 -11.959 0.000) 11.959 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 31.257 10.977 0.000) 33.129 1.007 ( 26.781 20.235 0.000) 33.566 1.974 ( 43.118 48.121 0.000) 64.613 2.154 ( 11.563 31.152 0.000) 33.229 2.945 ( -6.131 13.180 0.000) 14.536 3.013 ( -20.842 0.427 0.000) 20.846 3.265 ( -7.531 13.455 0.000) 15.420 3.385 ( -19.552 3.751 0.000) 19.909 3.737 ( 13.713 5.689 0.000) 14.846 3.982 ( -1.653 5.861 0.000) 6.089 4.415 ( 11.550 14.719 0.000) 18.710 4.437 ( -9.436 1.974 0.000) 9.640 4.582 ( -4.086 11.963 0.000) 12.641 4.609 ( 7.732 19.856 0.000) 21.308 4.806 ( -0.127 0.508 0.000) 0.523 4.904 ( 3.954 18.000 0.000) 18.429 5.032 ( -2.225 5.945 0.000) 6.348 5.426 ( 15.127 3.417 0.000) 15.508 5.697 ( -46.689 5.484 0.000) 47.010 6.304 ( 7.122 -0.830 0.000) 7.170 6.337 ( -10.429 -6.900 0.000) 12.505 6.606 ( -11.701 -3.994 0.000) 12.364 6.782 ( -2.717 1.422 0.000) 3.066 6.862 ( 1.770 -6.991 0.000) 7.211 6.918 ( 3.336 6.061 0.000) 6.918 6.998 ( 0.159 -0.587 0.000) 0.609 7.063 ( -3.062 11.446 0.000) 11.849 7.187 ( 1.035 9.221 0.000) 9.279 7.287 ( 5.184 6.396 0.000) 8.233 7.417 ( 4.063 -7.218 0.000) 8.283 7.492 ( 4.493 3.158 0.000) 5.492 7.572 ( -7.152 0.198 0.000) 7.155 7.689 ( 2.056 -4.434 0.000) 4.887 7.892 ( 2.319 11.920 0.000) 12.144 8.080 ( 2.578 5.849 0.000) 6.392 8.137 ( 15.320 -4.343 0.000) 15.923 8.177 ( 0.207 0.369 0.000) 0.423 8.279 ( -1.709 1.864 0.000) 2.529 8.349 ( -5.323 -6.216 0.000) 8.184 8.372 ( 1.874 -2.912 0.000) 3.463 8.614 ( -0.213 -1.311 0.000) 1.328 8.720 ( -7.535 0.504 0.000) 7.552 9.078 ( 8.413 -2.927 0.000) 8.908 9.186 ( 9.654 -5.315 0.000) 11.020 9.246 ( 3.713 8.574 0.000) 9.343 9.304 ( 5.313 8.640 0.000) 10.143 9.413 ( -1.274 0.481 0.000) 1.362 9.461 ( 4.699 -3.303 0.000) 5.744 10.161 ( -11.645 0.179 0.000) 11.646 10.415 ( -2.464 4.274 0.000) 4.933 10.870 ( 18.509 -2.369 0.000) 18.660 11.591 ( -9.284 -4.838 0.000) 10.469 11.743 ( -10.818 -4.286 0.000) 11.636 12.044 ( -15.372 -0.443 0.000) 15.378 12.393 ( 9.592 -10.084 0.000) 13.917 12.956 ( -8.843 -4.010 0.000) 9.710 17.419 ( 0.003 2.726 0.000) 2.726 17.424 ( -0.075 1.444 0.000) 1.446 17.448 ( -0.132 1.917 0.000) 1.922 17.553 ( -9.025 10.330 0.000) 13.717 17.909 ( 1.575 -0.009 0.000) 1.575 18.017 ( -0.789 -0.600 0.000) 0.991 18.229 ( 4.461 -4.524 0.000) 6.354 18.376 ( -1.200 -1.872 0.000) 2.224 31.894 ( 0.053 -0.949 0.000) 0.950 31.914 ( -0.309 -1.240 0.000) 1.278 31.982 ( 0.633 -1.237 0.000) 1.390 31.998 ( 0.024 -1.169 0.000) 1.169 51.633 ( 3.141 -1.603 0.000) 3.526 51.967 ( -3.657 -3.680 0.000) 5.188 53.045 ( 25.103 -27.124 0.000) 36.957 53.813 ( -5.033 -12.112 0.000) 13.116 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 29.358 4.057 0.000) 29.637 1.675 ( 29.437 10.427 0.000) 31.229 2.274 ( -9.974 33.006 0.000) 34.480 2.309 ( -22.052 14.919 0.000) 26.624 2.906 ( 2.525 3.263 0.000) 4.125 2.970 ( 5.228 14.376 0.000) 15.297 3.119 ( 6.191 10.718 0.000) 12.377 3.338 ( 27.635 20.939 0.000) 34.672 3.603 ( -16.104 9.860 0.000) 18.883 4.039 ( 8.319 3.122 0.000) 8.885 4.305 ( -6.793 1.315 0.000) 6.919 4.475 ( -16.485 18.103 0.000) 24.484 4.545 ( 0.124 15.430 0.000) 15.430 4.636 ( -32.322 14.059 0.000) 35.247 4.838 ( 8.648 16.919 0.000) 19.001 4.942 ( 0.424 13.620 0.000) 13.626 4.961 ( 7.607 1.492 0.000) 7.752 5.027 ( 1.448 0.854 0.000) 1.681 5.695 ( 10.720 -0.212 0.000) 10.722 6.000 ( -17.424 -4.300 0.000) 17.947 6.402 ( -0.024 0.508 0.000) 0.508 6.418 ( -3.937 0.034 0.000) 3.938 6.714 ( 1.917 -5.039 0.000) 5.392 6.824 ( -4.992 -5.776 0.000) 7.635 6.982 ( 2.198 7.082 0.000) 7.415 7.016 ( -1.123 8.402 0.000) 8.476 7.132 ( 7.153 3.531 0.000) 7.977 7.263 ( 8.368 10.818 0.000) 13.677 7.277 ( -6.145 5.342 0.000) 8.143 7.443 ( -1.104 -0.039 0.000) 1.104 7.496 ( -3.527 -1.383 0.000) 3.789 7.505 ( -1.182 -4.069 0.000) 4.237 7.881 ( 13.338 -3.361 0.000) 13.755 7.984 ( 6.430 7.304 0.000) 9.731 8.114 ( -2.055 0.952 0.000) 2.264 8.138 ( -4.664 -0.884 0.000) 4.747 8.195 ( -6.283 -1.241 0.000) 6.404 8.216 ( -3.171 -0.389 0.000) 3.195 8.336 ( 2.385 2.871 0.000) 3.733 8.424 ( -8.270 6.193 0.000) 10.332 8.524 ( 11.049 -7.079 0.000) 13.122 8.689 ( -2.710 -7.397 0.000) 7.878 9.233 ( 5.203 1.548 0.000) 5.429 9.301 ( 0.885 1.827 0.000) 2.030 9.320 ( 2.842 6.914 0.000) 7.475 9.368 ( -2.168 2.306 0.000) 3.165 9.514 ( 2.005 -0.568 0.000) 2.083 9.522 ( 6.912 0.126 0.000) 6.913 10.043 ( 5.408 3.562 0.000) 6.476 10.308 ( -10.374 2.582 0.000) 10.690 11.255 ( 14.181 -3.129 0.000) 14.522 11.390 ( -5.552 -3.591 0.000) 6.612 11.541 ( -4.414 -4.414 0.000) 6.243 11.716 ( -14.513 -3.161 0.000) 14.853 12.601 ( 8.912 -9.847 0.000) 13.281 12.782 ( -7.731 -8.683 0.000) 11.626 17.420 ( 0.067 2.213 0.000) 2.214 17.422 ( -0.106 1.752 0.000) 1.755 17.446 ( 0.069 2.773 0.000) 2.773 17.459 ( -1.521 5.004 0.000) 5.230 17.951 ( 2.028 -0.221 0.000) 2.040 17.991 ( -1.562 -0.446 0.000) 1.624 18.294 ( 2.302 -2.439 0.000) 3.354 18.340 ( -1.951 -1.958 0.000) 2.764 31.898 ( 0.282 -0.971 0.000) 1.011 31.906 ( -0.401 -1.078 0.000) 1.150 31.995 ( 0.430 -1.440 0.000) 1.502 32.000 ( 0.004 -1.478 0.000) 1.478 51.731 ( 5.510 -2.308 0.000) 5.973 51.860 ( -5.769 -3.062 0.000) 6.532 53.426 ( 12.577 -17.567 0.000) 21.605 53.658 ( -8.827 -13.234 0.000) 15.907 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 31.295 0.000) 31.295 1.478 ( 0.000 40.111 0.000) 40.111 2.552 ( 0.000 24.819 0.000) 24.819 2.643 ( 0.000 61.609 0.000) 61.609 3.280 ( 0.000 1.934 0.000) 1.934 3.440 ( 0.000 6.237 0.000) 6.237 3.577 ( 0.000 3.297 0.000) 3.297 3.664 ( 0.000 36.718 0.000) 36.718 4.043 ( 0.000 17.243 0.000) 17.243 4.192 ( 0.000 15.894 0.000) 15.894 4.315 ( 0.000 12.533 0.000) 12.533 4.656 ( 0.000 1.535 0.000) 1.535 4.894 ( 0.000 11.498 0.000) 11.498 4.902 ( 0.000 5.818 0.000) 5.818 5.026 ( 0.000 16.876 0.000) 16.876 5.195 ( 0.000 16.960 0.000) 16.960 5.420 ( 0.000 26.801 0.000) 26.801 5.482 ( 0.000 22.688 0.000) 22.688 6.203 ( 0.000 -8.626 0.000) 8.626 6.279 ( 0.000 9.791 0.000) 9.791 6.472 ( 0.000 -4.172 0.000) 4.172 6.656 ( 0.000 1.857 0.000) 1.857 6.710 ( 0.000 -3.574 0.000) 3.574 6.808 ( 0.000 2.116 0.000) 2.116 6.920 ( 0.000 -5.938 0.000) 5.938 7.025 ( 0.000 -2.422 0.000) 2.422 7.077 ( 0.000 7.429 0.000) 7.429 7.208 ( 0.000 -4.239 0.000) 4.239 7.434 ( 0.000 15.723 0.000) 15.723 7.533 ( 0.000 15.514 0.000) 15.514 7.538 ( 0.000 -2.537 0.000) 2.537 7.669 ( 0.000 7.313 0.000) 7.313 7.716 ( 0.000 -3.983 0.000) 3.983 7.831 ( 0.000 -2.334 0.000) 2.334 7.952 ( 0.000 -3.002 0.000) 3.002 8.140 ( 0.000 13.185 0.000) 13.185 8.178 ( 0.000 -0.478 0.000) 0.478 8.235 ( 0.000 -9.505 0.000) 9.505 8.253 ( 0.000 -5.792 0.000) 5.792 8.331 ( 0.000 1.780 0.000) 1.780 8.511 ( 0.000 -3.634 0.000) 3.634 8.913 ( 0.000 -3.692 0.000) 3.692 8.981 ( 0.000 9.723 0.000) 9.723 8.996 ( 0.000 -0.500 0.000) 0.500 9.255 ( 0.000 -5.066 0.000) 5.066 9.354 ( 0.000 3.586 0.000) 3.586 9.400 ( 0.000 -2.667 0.000) 2.667 9.460 ( 0.000 10.450 0.000) 10.450 10.443 ( 0.000 4.804 0.000) 4.804 10.513 ( 0.000 2.861 0.000) 2.861 10.529 ( 0.000 1.743 0.000) 1.743 11.546 ( 0.000 -9.845 0.000) 9.845 11.811 ( 0.000 -6.025 0.000) 6.025 11.955 ( 0.000 -17.563 0.000) 17.563 12.060 ( 0.000 -14.217 0.000) 14.217 13.037 ( 0.000 -7.055 0.000) 7.055 17.461 ( 0.000 2.298 0.000) 2.298 17.493 ( 0.000 2.620 0.000) 2.620 17.500 ( 0.000 4.941 0.000) 4.941 17.882 ( 0.000 -0.504 0.000) 0.504 17.912 ( 0.000 -0.279 0.000) 0.279 18.003 ( 0.000 -0.333 0.000) 0.333 18.008 ( 0.000 -1.109 0.000) 1.109 18.338 ( 0.000 -3.268 0.000) 3.268 31.869 ( 0.000 -1.445 0.000) 1.445 31.886 ( 0.000 -1.698 0.000) 1.698 31.945 ( 0.000 -1.700 0.000) 1.700 31.978 ( 0.000 -1.339 0.000) 1.339 51.571 ( 0.000 -1.837 0.000) 1.837 51.901 ( 0.000 -6.743 0.000) 6.743 52.340 ( 0.000 -7.902 0.000) 7.902 53.543 ( 0.000 -20.395 0.000) 20.395 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 20.095 23.009 0.000) 30.548 1.539 ( 9.234 32.251 0.000) 33.547 2.718 ( 14.544 22.415 0.000) 26.721 3.026 ( 11.743 24.865 0.000) 27.498 3.072 ( 0.568 35.260 0.000) 35.265 3.391 ( -15.215 29.443 0.000) 33.142 3.491 ( -8.458 7.571 0.000) 11.351 3.528 ( -0.202 11.435 0.000) 11.437 3.962 ( 2.706 17.888 0.000) 18.092 4.191 ( 1.755 14.764 0.000) 14.868 4.501 ( -10.080 4.720 0.000) 11.131 4.760 ( 18.981 18.814 0.000) 26.726 4.807 ( -5.583 6.371 0.000) 8.471 4.869 ( -2.013 9.876 0.000) 10.079 4.939 ( 4.324 9.987 0.000) 10.883 5.319 ( -7.601 22.511 0.000) 23.759 5.368 ( 5.900 25.430 0.000) 26.105 5.586 ( 7.039 12.531 0.000) 14.372 5.867 ( -34.464 10.971 0.000) 36.168 6.196 ( -11.615 -6.197 0.000) 13.165 6.325 ( 3.915 5.098 0.000) 6.428 6.546 ( -5.342 -1.988 0.000) 5.700 6.717 ( -0.334 -5.445 0.000) 5.455 6.782 ( -5.325 -0.397 0.000) 5.340 6.971 ( 7.268 0.645 0.000) 7.297 7.096 ( 1.799 6.496 0.000) 6.740 7.174 ( 1.889 -3.324 0.000) 3.824 7.319 ( 7.494 -1.872 0.000) 7.724 7.407 ( -1.208 11.944 0.000) 12.005 7.449 ( -3.430 12.222 0.000) 12.694 7.573 ( 4.235 -3.068 0.000) 5.230 7.603 ( -4.115 4.804 0.000) 6.326 7.663 ( 1.490 8.768 0.000) 8.894 8.029 ( 11.544 -5.217 0.000) 12.668 8.088 ( 2.775 -3.455 0.000) 4.431 8.122 ( -1.475 -6.561 0.000) 6.725 8.125 ( -0.324 9.128 0.000) 9.134 8.231 ( -0.400 -5.396 0.000) 5.410 8.260 ( -0.752 -2.982 0.000) 3.075 8.365 ( 3.209 2.734 0.000) 4.215 8.577 ( 1.590 -2.497 0.000) 2.960 8.780 ( -9.917 3.928 0.000) 10.667 9.011 ( 8.410 -3.728 0.000) 9.199 9.154 ( 7.122 1.571 0.000) 7.293 9.335 ( 6.029 -8.414 0.000) 10.351 9.390 ( 3.197 2.483 0.000) 4.048 9.409 ( 0.451 -0.855 0.000) 0.967 9.480 ( 1.486 8.416 0.000) 8.546 10.225 ( -8.155 7.981 0.000) 11.411 10.495 ( -1.669 4.084 0.000) 4.412 10.833 ( 16.588 -0.284 0.000) 16.590 11.455 ( -7.762 -8.623 0.000) 11.602 11.618 ( -10.855 -8.242 0.000) 13.629 11.931 ( -10.804 -9.971 0.000) 14.701 12.135 ( 10.051 -14.904 0.000) 17.977 12.852 ( -13.235 -6.651 0.000) 14.812 17.463 ( 0.173 2.468 0.000) 2.474 17.493 ( -0.535 4.564 0.000) 4.595 17.497 ( 0.396 2.926 0.000) 2.953 17.701 ( -8.988 4.859 0.000) 10.217 17.909 ( 1.346 0.033 0.000) 1.347 18.001 ( -0.656 -1.017 0.000) 1.210 18.147 ( 5.508 -3.565 0.000) 6.561 18.325 ( -1.194 -3.237 0.000) 3.450 31.870 ( 0.077 -1.416 0.000) 1.418 31.884 ( -0.173 -1.647 0.000) 1.656 31.951 ( 0.432 -1.820 0.000) 1.871 31.972 ( -0.382 -1.415 0.000) 1.465 51.592 ( 2.245 -2.412 0.000) 3.295 51.866 ( -3.072 -6.322 0.000) 7.029 52.623 ( 19.853 -17.029 0.000) 26.156 53.484 ( -5.274 -20.353 0.000) 21.026 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 21.288 11.668 0.000) 24.276 1.882 ( 16.067 13.250 0.000) 20.825 2.624 ( -14.946 14.237 0.000) 20.641 2.802 ( -25.345 13.422 0.000) 28.680 3.171 ( 23.217 24.113 0.000) 33.473 3.477 ( 1.582 26.671 0.000) 26.718 3.477 ( 0.759 27.581 0.000) 27.591 3.676 ( -10.839 22.779 0.000) 25.227 4.069 ( 25.671 32.643 0.000) 41.528 4.144 ( 10.847 8.072 0.000) 13.521 4.376 ( -8.780 6.458 0.000) 10.899 4.831 ( 7.045 8.240 0.000) 10.841 4.908 ( -19.918 22.136 0.000) 29.778 4.947 ( 6.883 3.887 0.000) 7.904 4.995 ( -18.885 18.243 0.000) 26.257 5.063 ( -6.466 7.230 0.000) 9.699 5.267 ( 6.193 23.844 0.000) 24.635 5.400 ( -2.803 27.842 0.000) 27.983 5.718 ( 5.274 2.714 0.000) 5.931 5.904 ( -12.716 -4.513 0.000) 13.493 6.426 ( 4.242 0.630 0.000) 4.289 6.478 ( -1.498 4.624 0.000) 4.861 6.652 ( -3.700 1.509 0.000) 3.996 6.671 ( -3.463 -5.874 0.000) 6.819 7.119 ( 3.508 4.049 0.000) 5.357 7.170 ( -1.382 1.724 0.000) 2.209 7.198 ( 7.588 2.817 0.000) 8.094 7.328 ( -4.167 2.738 0.000) 4.986 7.407 ( 0.932 4.786 0.000) 4.876 7.419 ( 0.073 3.098 0.000) 3.098 7.582 ( 1.858 12.026 0.000) 12.169 7.653 ( -2.805 11.355 0.000) 11.696 7.789 ( 11.957 -5.151 0.000) 13.020 8.028 ( -8.689 -7.012 0.000) 11.165 8.051 ( -1.212 -4.553 0.000) 4.712 8.066 ( -2.126 -0.271 0.000) 2.143 8.262 ( 1.876 5.370 0.000) 5.689 8.276 ( 1.548 1.559 0.000) 2.197 8.329 ( 11.820 -8.178 0.000) 14.373 8.432 ( 3.191 3.044 0.000) 4.410 8.514 ( -5.498 -1.880 0.000) 5.810 8.576 ( -9.069 2.295 0.000) 9.355 9.202 ( 7.197 -3.889 0.000) 8.180 9.282 ( 2.020 -3.480 0.000) 4.024 9.393 ( 1.895 -2.034 0.000) 2.780 9.464 ( 1.640 4.146 0.000) 4.459 9.468 ( 2.880 -2.790 0.000) 4.010 9.486 ( -1.790 -3.466 0.000) 3.900 10.195 ( 6.680 11.958 0.000) 13.697 10.404 ( -7.964 6.924 0.000) 10.553 11.186 ( 12.932 -3.205 0.000) 13.323 11.290 ( -4.440 -6.412 0.000) 7.799 11.427 ( -3.251 -6.427 0.000) 7.202 11.635 ( -14.987 -4.783 0.000) 15.732 12.352 ( 9.706 -14.419 0.000) 17.382 12.576 ( -11.166 -11.425 0.000) 15.975 17.469 ( 0.376 2.971 0.000) 2.995 17.480 ( -0.576 3.749 0.000) 3.793 17.514 ( 1.276 3.814 0.000) 4.022 17.565 ( -3.732 5.089 0.000) 6.311 17.945 ( 1.727 -0.353 0.000) 1.763 17.979 ( -1.311 -0.749 0.000) 1.510 18.234 ( 2.937 -3.350 0.000) 4.455 18.288 ( -2.064 -3.197 0.000) 3.806 31.873 ( 0.220 -1.423 0.000) 1.440 31.879 ( -0.265 -1.518 0.000) 1.541 31.960 ( 0.347 -1.941 0.000) 1.972 31.966 ( -0.211 -1.779 0.000) 1.792 51.669 ( 4.505 -3.774 0.000) 5.877 51.776 ( -4.820 -5.208 0.000) 7.096 53.029 ( 15.821 -21.046 0.000) 26.329 53.313 ( -10.247 -20.577 0.000) 22.988 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 33.223 0.000) 33.223 2.285 ( 0.000 41.224 0.000) 41.224 2.991 ( 0.000 20.379 0.000) 20.379 3.325 ( 0.000 3.009 0.000) 3.009 3.445 ( 0.000 9.925 0.000) 9.925 3.615 ( 0.000 11.268 0.000) 11.268 3.986 ( 0.000 46.292 0.000) 46.292 4.341 ( 0.000 20.569 0.000) 20.569 4.371 ( 0.000 15.331 0.000) 15.331 4.539 ( 0.000 9.560 0.000) 9.560 4.560 ( 0.000 28.382 0.000) 28.382 4.712 ( 0.000 3.926 0.000) 3.926 5.016 ( 0.000 8.233 0.000) 8.233 5.064 ( 0.000 7.048 0.000) 7.048 5.376 ( 0.000 16.480 0.000) 16.480 5.580 ( 0.000 19.512 0.000) 19.512 5.790 ( 0.000 9.668 0.000) 9.668 5.894 ( 0.000 16.326 0.000) 16.326 6.036 ( 0.000 -8.166 0.000) 8.166 6.377 ( 0.000 -5.656 0.000) 5.656 6.606 ( 0.000 -4.746 0.000) 4.746 6.625 ( 0.000 11.822 0.000) 11.822 6.856 ( 0.000 2.288 0.000) 2.288 6.876 ( 0.000 19.358 0.000) 19.358 6.887 ( 0.000 14.402 0.000) 14.402 6.906 ( 0.000 -8.639 0.000) 8.639 7.153 ( 0.000 -0.291 0.000) 0.291 7.228 ( 0.000 5.453 0.000) 5.453 7.473 ( 0.000 -1.114 0.000) 1.114 7.697 ( 0.000 7.821 0.000) 7.821 7.699 ( 0.000 2.154 0.000) 2.154 7.803 ( 0.000 10.138 0.000) 10.138 7.816 ( 0.000 2.184 0.000) 2.184 7.853 ( 0.000 9.006 0.000) 9.006 7.939 ( 0.000 4.030 0.000) 4.030 8.035 ( 0.000 -10.076 0.000) 10.076 8.131 ( 0.000 -5.509 0.000) 5.509 8.160 ( 0.000 -0.879 0.000) 0.879 8.356 ( 0.000 7.937 0.000) 7.937 8.371 ( 0.000 1.692 0.000) 1.692 8.432 ( 0.000 -3.991 0.000) 3.991 8.842 ( 0.000 -3.491 0.000) 3.491 8.958 ( 0.000 -4.333 0.000) 4.333 9.005 ( 0.000 -6.675 0.000) 6.675 9.298 ( 0.000 -7.993 0.000) 7.993 9.320 ( 0.000 11.280 0.000) 11.280 9.352 ( 0.000 -0.749 0.000) 0.749 9.615 ( 0.000 4.130 0.000) 4.130 10.568 ( 0.000 2.249 0.000) 2.249 10.620 ( 0.000 8.262 0.000) 8.262 10.660 ( 0.000 15.956 0.000) 15.956 11.322 ( 0.000 -12.606 0.000) 12.606 11.598 ( 0.000 -17.526 0.000) 17.526 11.677 ( 0.000 -7.279 0.000) 7.279 11.754 ( 0.000 -16.094 0.000) 16.094 12.854 ( 0.000 -11.547 0.000) 11.547 17.512 ( 0.000 2.683 0.000) 2.683 17.547 ( 0.000 2.719 0.000) 2.719 17.604 ( 0.000 5.441 0.000) 5.441 17.869 ( 0.000 -0.746 0.000) 0.746 17.910 ( 0.000 0.069 0.000) 0.069 17.984 ( 0.000 -1.226 0.000) 1.226 17.995 ( 0.000 -0.489 0.000) 0.489 18.265 ( 0.000 -4.012 0.000) 4.012 31.841 ( 0.000 -1.274 0.000) 1.274 31.857 ( 0.000 -1.070 0.000) 1.070 31.911 ( 0.000 -1.695 0.000) 1.695 31.951 ( 0.000 -1.371 0.000) 1.371 51.532 ( 0.000 -2.019 0.000) 2.019 51.755 ( 0.000 -7.652 0.000) 7.652 52.165 ( 0.000 -9.579 0.000) 9.579 53.097 ( 0.000 -23.954 0.000) 23.954 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 10.697 28.318 0.000) 30.271 2.230 ( -2.450 36.485 0.000) 36.567 3.078 ( 6.013 15.680 0.000) 16.794 3.121 ( -11.245 5.316 0.000) 12.439 3.688 ( 10.227 6.624 0.000) 12.185 3.703 ( 2.181 13.918 0.000) 14.088 3.851 ( -16.114 15.297 0.000) 22.218 4.149 ( 17.204 48.474 0.000) 51.437 4.489 ( 7.341 14.293 0.000) 16.068 4.490 ( -3.199 32.487 0.000) 32.644 4.618 ( -7.556 7.111 0.000) 10.376 4.940 ( -6.729 10.164 0.000) 12.190 5.085 ( 16.575 11.396 0.000) 20.115 5.101 ( 10.650 9.160 0.000) 14.048 5.134 ( -8.876 15.291 0.000) 17.681 5.688 ( -14.067 11.828 0.000) 18.378 5.793 ( 0.436 8.566 0.000) 8.577 5.814 ( 10.548 17.033 0.000) 20.035 5.940 ( -11.104 -5.123 0.000) 12.229 6.237 ( -15.502 8.843 0.000) 17.846 6.454 ( -5.452 -6.074 0.000) 8.162 6.559 ( -5.509 13.272 0.000) 14.370 6.801 ( 0.057 12.015 0.000) 12.015 6.832 ( -3.062 8.849 0.000) 9.364 6.983 ( 9.144 -0.095 0.000) 9.145 7.092 ( 5.646 -1.522 0.000) 5.848 7.174 ( 1.354 4.416 0.000) 4.619 7.301 ( 5.131 1.085 0.000) 5.244 7.514 ( 3.730 -1.206 0.000) 3.920 7.637 ( -1.512 10.752 0.000) 10.858 7.671 ( -6.371 8.079 0.000) 10.289 7.742 ( -0.154 5.279 0.000) 5.282 7.868 ( 2.334 10.360 0.000) 10.620 7.946 ( 7.029 -1.895 0.000) 7.280 7.951 ( -0.117 -7.735 0.000) 7.736 8.034 ( 0.166 -1.339 0.000) 1.350 8.127 ( -0.971 -4.539 0.000) 4.642 8.158 ( -0.852 -1.882 0.000) 2.066 8.300 ( -0.128 3.559 0.000) 3.561 8.443 ( 3.312 4.268 0.000) 5.402 8.502 ( 3.378 -4.778 0.000) 5.851 8.830 ( -6.781 0.460 0.000) 6.797 8.940 ( 7.879 -3.284 0.000) 8.536 9.123 ( 5.246 -9.433 0.000) 10.793 9.235 ( -2.697 2.119 0.000) 3.430 9.300 ( 0.260 -9.748 0.000) 9.752 9.429 ( 2.951 4.764 0.000) 5.604 9.596 ( -1.990 2.310 0.000) 3.049 10.477 ( -4.091 15.820 0.000) 16.340 10.572 ( 0.268 3.385 0.000) 3.396 10.899 ( 12.776 7.336 0.000) 14.733 11.262 ( -5.126 -10.563 0.000) 11.741 11.432 ( -8.419 -9.873 0.000) 12.975 11.691 ( -5.376 -13.564 0.000) 14.591 11.844 ( 9.089 -13.929 0.000) 16.632 12.687 ( -13.689 -10.311 0.000) 17.138 17.517 ( 0.524 2.903 0.000) 2.950 17.557 ( 0.873 2.956 0.000) 3.082 17.591 ( -1.135 5.115 0.000) 5.240 17.765 ( -6.286 2.122 0.000) 6.635 17.911 ( 0.990 0.134 0.000) 0.999 17.979 ( -0.478 -1.126 0.000) 1.223 18.087 ( 4.568 -2.611 0.000) 5.261 18.253 ( -1.086 -3.918 0.000) 4.066 31.843 ( 0.115 -1.238 0.000) 1.243 31.856 ( -0.141 -1.088 0.000) 1.097 31.915 ( 0.342 -1.715 0.000) 1.749 31.944 ( -0.490 -1.334 0.000) 1.421 51.542 ( 1.198 -2.556 0.000) 2.822 51.730 ( -2.252 -7.153 0.000) 7.499 52.324 ( 12.582 -13.845 0.000) 18.708 53.043 ( -4.899 -23.543 0.000) 24.047 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 12.534 18.649 0.000) 22.470 2.229 ( 0.072 21.071 0.000) 21.072 2.902 ( -5.206 15.120 0.000) 15.991 3.021 ( -12.260 12.068 0.000) 17.203 3.616 ( 8.128 20.859 0.000) 22.387 3.792 ( -1.955 12.209 0.000) 12.365 4.012 ( 12.369 18.226 0.000) 22.027 4.278 ( -13.529 23.662 0.000) 27.256 4.445 ( 0.634 24.338 0.000) 24.346 4.519 ( 0.583 14.784 0.000) 14.796 4.824 ( 19.420 34.093 0.000) 39.236 4.877 ( 12.421 4.223 0.000) 13.119 5.082 ( -5.617 3.997 0.000) 6.894 5.112 ( 4.808 10.197 0.000) 11.274 5.252 ( -11.756 8.701 0.000) 14.626 5.504 ( -27.231 23.496 0.000) 35.967 5.664 ( 12.866 10.874 0.000) 16.846 5.786 ( -1.022 4.783 0.000) 4.891 5.948 ( -4.983 16.144 0.000) 16.896 5.958 ( 1.249 24.676 0.000) 24.708 6.386 ( -2.206 -9.850 0.000) 10.094 6.414 ( -5.764 1.498 0.000) 5.955 6.790 ( -0.651 8.011 0.000) 8.037 6.794 ( -0.665 10.872 0.000) 10.892 7.169 ( 1.902 1.543 0.000) 2.449 7.171 ( 3.730 -1.249 0.000) 3.934 7.218 ( 5.396 6.059 0.000) 8.113 7.338 ( -2.650 0.306 0.000) 2.667 7.559 ( -0.230 6.389 0.000) 6.393 7.589 ( -2.565 9.295 0.000) 9.643 7.684 ( 7.499 -3.659 0.000) 8.344 7.769 ( 2.073 3.514 0.000) 4.080 7.874 ( -1.391 9.344 0.000) 9.447 7.893 ( -4.881 -3.691 0.000) 6.119 8.008 ( -0.230 1.598 0.000) 1.614 8.046 ( -2.215 -0.060 0.000) 2.215 8.168 ( 4.864 -5.599 0.000) 7.417 8.178 ( 3.133 -8.438 0.000) 9.001 8.340 ( 3.766 1.416 0.000) 4.023 8.477 ( -5.813 -1.602 0.000) 6.030 8.536 ( 5.423 5.760 0.000) 7.912 8.675 ( -7.017 4.705 0.000) 8.448 9.111 ( 6.027 -4.427 0.000) 7.478 9.177 ( -0.248 -6.906 0.000) 6.910 9.258 ( 3.410 -7.882 0.000) 8.588 9.305 ( -0.352 -11.822 0.000) 11.827 9.476 ( 1.759 2.430 0.000) 3.000 9.530 ( -3.354 0.547 0.000) 3.399 10.471 ( 3.249 14.705 0.000) 15.059 10.556 ( -2.626 7.703 0.000) 8.138 11.127 ( 3.608 -3.881 0.000) 5.299 11.149 ( -3.172 -7.535 0.000) 8.175 11.334 ( 3.941 -1.397 0.000) 4.181 11.530 ( -9.238 -5.916 0.000) 10.970 12.060 ( 10.981 -14.695 0.000) 18.345 12.348 ( -15.226 -11.564 0.000) 19.119 17.535 ( 1.031 3.520 0.000) 3.668 17.562 ( -1.369 4.356 0.000) 4.566 17.587 ( 2.001 3.468 0.000) 4.004 17.651 ( -3.953 3.621 0.000) 5.361 17.938 ( 1.300 -0.352 0.000) 1.347 17.963 ( -0.967 -0.822 0.000) 1.269 18.167 ( 2.878 -3.344 0.000) 4.412 18.219 ( -1.934 -3.672 0.000) 4.150 31.846 ( 0.215 -1.178 0.000) 1.198 31.851 ( -0.223 -1.129 0.000) 1.150 31.924 ( 0.419 -1.657 0.000) 1.709 31.933 ( -0.466 -1.457 0.000) 1.529 51.590 ( 3.021 -4.075 0.000) 5.072 51.664 ( -3.454 -5.816 0.000) 6.765 52.626 ( 13.475 -19.452 0.000) 23.664 52.883 ( -9.588 -22.266 0.000) 24.243 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 0.000 32.612 0.000) 32.612 3.090 ( 0.000 39.888 0.000) 39.888 3.368 ( 0.000 17.755 0.000) 17.755 3.406 ( 0.000 5.322 0.000) 5.322 3.528 ( 0.000 2.708 0.000) 2.708 3.866 ( 0.000 13.449 0.000) 13.449 4.516 ( 0.000 2.426 0.000) 2.426 4.646 ( 0.000 12.743 0.000) 12.743 4.680 ( 0.000 4.822 0.000) 4.822 4.716 ( 0.000 12.199 0.000) 12.199 4.839 ( 0.000 15.818 0.000) 15.818 5.131 ( 0.000 20.933 0.000) 20.933 5.191 ( 0.000 6.045 0.000) 6.045 5.379 ( 0.000 31.537 0.000) 31.537 5.532 ( 0.000 -0.651 0.000) 0.651 5.896 ( 0.000 11.137 0.000) 11.137 5.897 ( 0.000 -5.528 0.000) 5.528 6.059 ( 0.000 17.494 0.000) 17.494 6.062 ( 0.000 3.388 0.000) 3.388 6.263 ( 0.000 -4.651 0.000) 4.651 6.495 ( 0.000 -6.585 0.000) 6.585 6.589 ( 0.000 -4.916 0.000) 4.916 6.725 ( 0.000 -8.875 0.000) 8.875 6.860 ( 0.000 -3.359 0.000) 3.359 7.124 ( 0.000 0.089 0.000) 0.089 7.310 ( 0.000 1.212 0.000) 1.212 7.335 ( 0.000 21.914 0.000) 21.914 7.422 ( 0.000 21.747 0.000) 21.747 7.591 ( 0.000 13.511 0.000) 13.511 7.725 ( 0.000 -1.525 0.000) 1.525 7.768 ( 0.000 4.291 0.000) 4.291 7.886 ( 0.000 1.188 0.000) 1.188 7.891 ( 0.000 -3.057 0.000) 3.057 7.923 ( 0.000 5.698 0.000) 5.698 8.007 ( 0.000 6.691 0.000) 6.691 8.080 ( 0.000 7.979 0.000) 7.979 8.123 ( 0.000 6.294 0.000) 6.294 8.194 ( 0.000 6.040 0.000) 6.040 8.378 ( 0.000 -0.896 0.000) 0.896 8.379 ( 0.000 -1.056 0.000) 1.056 8.445 ( 0.000 1.644 0.000) 1.644 8.739 ( 0.000 -8.561 0.000) 8.561 8.815 ( 0.000 -9.251 0.000) 9.251 8.854 ( 0.000 -7.599 0.000) 7.599 9.151 ( 0.000 -3.918 0.000) 3.918 9.421 ( 0.000 8.303 0.000) 8.303 9.576 ( 0.000 13.854 0.000) 13.854 9.622 ( 0.000 -2.466 0.000) 2.466 10.586 ( 0.000 -0.608 0.000) 0.608 10.852 ( 0.000 14.187 0.000) 14.187 10.988 ( 0.000 14.991 0.000) 14.991 11.063 ( 0.000 -13.174 0.000) 13.174 11.295 ( 0.000 -12.501 0.000) 12.501 11.445 ( 0.000 -14.940 0.000) 14.940 11.542 ( 0.000 -5.586 0.000) 5.586 12.576 ( 0.000 -16.814 0.000) 16.814 17.564 ( 0.000 2.529 0.000) 2.529 17.597 ( 0.000 2.269 0.000) 2.269 17.706 ( 0.000 4.658 0.000) 4.658 17.856 ( 0.000 -0.523 0.000) 0.523 17.914 ( 0.000 0.289 0.000) 0.289 17.962 ( 0.000 -0.937 0.000) 0.937 17.984 ( 0.000 -0.622 0.000) 0.622 18.184 ( 0.000 -4.143 0.000) 4.143 31.822 ( 0.000 -0.699 0.000) 0.699 31.846 ( 0.000 -0.086 0.000) 0.086 31.881 ( 0.000 -1.354 0.000) 1.354 31.926 ( 0.000 -1.080 0.000) 1.080 51.497 ( 0.000 -1.484 0.000) 1.484 51.614 ( 0.000 -6.270 0.000) 6.270 51.973 ( 0.000 -9.599 0.000) 9.599 52.625 ( 0.000 -23.309 0.000) 23.309 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 4.049 29.258 0.000) 29.537 2.914 ( -12.774 29.304 0.000) 31.967 3.292 ( -2.837 15.055 0.000) 15.320 3.372 ( -0.518 14.666 0.000) 14.675 3.784 ( 12.766 3.395 0.000) 13.209 3.983 ( 8.895 10.795 0.000) 13.988 4.106 ( -13.653 14.566 0.000) 19.965 4.659 ( 0.467 8.328 0.000) 8.341 4.721 ( -0.434 9.318 0.000) 9.328 4.919 ( 6.737 16.591 0.000) 17.907 5.010 ( -6.218 16.545 0.000) 17.675 5.178 ( 11.101 -1.942 0.000) 11.269 5.311 ( 18.306 10.774 0.000) 21.241 5.311 ( -8.092 16.055 0.000) 17.979 5.418 ( -1.664 21.611 0.000) 21.675 5.748 ( -17.561 -3.745 0.000) 17.956 5.923 ( -3.533 6.056 0.000) 7.012 5.928 ( 0.451 9.038 0.000) 9.049 6.126 ( 4.826 13.028 0.000) 13.894 6.247 ( -1.660 -5.673 0.000) 5.911 6.432 ( -3.940 0.300 0.000) 3.952 6.669 ( 6.836 1.137 0.000) 6.930 6.852 ( 5.833 -5.114 0.000) 7.757 6.894 ( -0.247 -4.602 0.000) 4.608 7.074 ( -1.220 7.020 0.000) 7.125 7.264 ( -3.801 11.896 0.000) 12.488 7.362 ( 2.088 3.719 0.000) 4.266 7.420 ( -3.377 15.746 0.000) 16.105 7.601 ( 1.094 11.866 0.000) 11.916 7.723 ( -1.421 -3.593 0.000) 3.864 7.748 ( -0.423 -1.197 0.000) 1.269 7.802 ( -5.478 6.625 0.000) 8.597 7.884 ( 1.424 2.662 0.000) 3.019 7.965 ( 3.520 4.295 0.000) 5.553 8.041 ( -2.680 -1.142 0.000) 2.913 8.043 ( 1.942 7.328 0.000) 7.581 8.136 ( -1.806 6.404 0.000) 6.654 8.172 ( 3.372 3.196 0.000) 4.646 8.324 ( -3.525 -1.114 0.000) 3.697 8.453 ( 3.250 2.429 0.000) 4.058 8.492 ( 3.666 0.896 0.000) 3.774 8.775 ( -2.618 -6.058 0.000) 6.600 8.842 ( 8.243 -8.677 0.000) 11.968 8.936 ( 5.277 -7.974 0.000) 9.562 9.133 ( -1.507 -3.541 0.000) 3.848 9.320 ( -6.669 7.463 0.000) 10.008 9.581 ( -3.228 -2.711 0.000) 4.216 9.601 ( 0.168 11.533 0.000) 11.535 10.613 ( 2.458 0.583 0.000) 2.526 10.797 ( -2.878 15.855 0.000) 16.114 11.052 ( -1.403 -10.477 0.000) 10.571 11.058 ( 1.754 4.211 0.000) 4.561 11.292 ( 2.020 -1.004 0.000) 2.255 11.420 ( -1.585 -13.506 0.000) 13.599 11.596 ( 4.828 -11.004 0.000) 12.016 12.439 ( -11.626 -14.847 0.000) 18.857 17.574 ( 0.934 2.771 0.000) 2.924 17.611 ( 1.195 2.437 0.000) 2.715 17.687 ( -1.552 4.506 0.000) 4.766 17.796 ( -4.127 1.124 0.000) 4.277 17.915 ( 0.594 0.253 0.000) 0.645 17.959 ( -0.316 -0.867 0.000) 0.922 18.041 ( 3.303 -2.063 0.000) 3.895 18.174 ( -0.884 -4.015 0.000) 4.111 31.824 ( 0.193 -0.638 0.000) 0.666 31.843 ( -0.214 -0.145 0.000) 0.258 31.885 ( 0.389 -1.308 0.000) 1.364 31.921 ( -0.450 -1.025 0.000) 1.119 51.497 ( 0.295 -1.876 0.000) 1.899 51.598 ( -1.408 -5.826 0.000) 5.994 52.067 ( 7.741 -12.152 0.000) 14.408 52.581 ( -3.902 -22.656 0.000) 22.990 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 6.287 22.311 0.000) 23.180 2.660 ( -9.418 21.223 0.000) 23.219 3.259 ( -0.062 21.679 0.000) 21.679 3.309 ( -4.219 17.082 0.000) 17.595 3.952 ( 1.127 10.562 0.000) 10.622 3.973 ( 2.879 4.767 0.000) 5.569 4.295 ( 14.869 15.931 0.000) 21.791 4.564 ( -8.241 11.810 0.000) 14.401 4.797 ( 5.215 9.321 0.000) 10.681 4.885 ( -4.409 15.043 0.000) 15.676 4.997 ( 1.717 9.463 0.000) 9.618 5.159 ( -7.183 2.427 0.000) 7.582 5.196 ( 0.546 6.154 0.000) 6.178 5.337 ( -14.528 1.101 0.000) 14.570 5.538 ( 10.615 21.929 0.000) 24.363 5.705 ( 1.210 7.637 0.000) 7.732 5.957 ( 2.722 13.261 0.000) 13.537 5.961 ( 7.626 12.550 0.000) 14.686 6.196 ( -0.226 -6.676 0.000) 6.680 6.202 ( 1.889 3.681 0.000) 4.138 6.382 ( 3.002 17.425 0.000) 17.682 6.672 ( -14.808 20.622 0.000) 25.388 6.862 ( 4.610 1.314 0.000) 4.793 6.913 ( 0.211 1.588 0.000) 1.602 7.125 ( 2.629 -4.137 0.000) 4.901 7.181 ( -3.337 1.474 0.000) 3.648 7.316 ( -1.330 -0.092 0.000) 1.333 7.360 ( -2.438 -0.043 0.000) 2.438 7.643 ( 2.407 0.887 0.000) 2.566 7.683 ( -1.606 -0.764 0.000) 1.778 7.734 ( -1.002 11.704 0.000) 11.747 7.746 ( -0.920 2.527 0.000) 2.689 7.951 ( 3.406 4.058 0.000) 5.298 7.990 ( 0.176 1.431 0.000) 1.442 8.043 ( 2.803 -3.364 0.000) 4.379 8.083 ( -0.287 4.451 0.000) 4.461 8.113 ( -0.086 6.256 0.000) 6.257 8.170 ( -4.027 3.256 0.000) 5.178 8.346 ( 6.121 1.864 0.000) 6.398 8.462 ( -2.873 3.129 0.000) 4.247 8.591 ( 5.078 -0.779 0.000) 5.138 8.699 ( -4.356 -3.306 0.000) 5.469 9.037 ( 3.403 -6.343 0.000) 7.198 9.041 ( 8.140 -8.225 0.000) 11.572 9.095 ( -1.586 -1.746 0.000) 2.359 9.187 ( -5.259 1.895 0.000) 5.590 9.522 ( -0.983 -0.421 0.000) 1.069 9.559 ( -3.280 6.150 0.000) 6.970 10.684 ( 3.472 4.852 0.000) 5.966 10.745 ( -2.137 12.747 0.000) 12.925 11.007 ( -1.683 -6.448 0.000) 6.665 11.020 ( -2.766 -6.058 0.000) 6.660 11.375 ( 2.903 3.745 0.000) 4.739 11.401 ( -0.289 -7.172 0.000) 7.178 11.782 ( 12.685 -13.078 0.000) 18.219 12.117 ( -16.333 -11.933 0.000) 20.228 17.604 ( 1.702 3.381 0.000) 3.786 17.646 ( -2.032 4.054 0.000) 4.535 17.649 ( 2.254 2.709 0.000) 3.524 17.710 ( -3.391 2.487 0.000) 4.206 17.932 ( 0.844 -0.225 0.000) 0.874 17.948 ( -0.631 -0.635 0.000) 0.895 18.104 ( 2.350 -3.076 0.000) 3.871 18.146 ( -1.581 -3.654 0.000) 3.981 31.830 ( 0.324 -0.485 0.000) 0.583 31.837 ( -0.334 -0.298 0.000) 0.447 31.896 ( 0.566 -1.167 0.000) 1.297 31.909 ( -0.593 -1.025 0.000) 1.184 51.517 ( 1.520 -3.103 0.000) 3.456 51.558 ( -2.036 -4.634 0.000) 5.062 52.267 ( 9.473 -16.890 0.000) 19.365 52.456 ( -7.378 -20.590 0.000) 21.872 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 0.000 30.218 0.000) 30.218 3.510 ( 0.000 6.098 0.000) 6.098 3.586 ( 0.000 3.228 0.000) 3.228 3.687 ( 0.000 14.480 0.000) 14.480 3.867 ( 0.000 37.370 0.000) 37.370 4.105 ( 0.000 9.373 0.000) 9.373 4.485 ( 0.000 -5.289 0.000) 5.289 4.757 ( 0.000 4.355 0.000) 4.355 4.783 ( 0.000 1.341 0.000) 1.341 4.867 ( 0.000 8.900 0.000) 8.900 5.149 ( 0.000 13.574 0.000) 13.574 5.300 ( 0.000 -1.064 0.000) 1.064 5.301 ( 0.000 4.721 0.000) 4.721 5.463 ( 0.000 -4.063 0.000) 4.063 5.780 ( 0.000 -7.951 0.000) 7.951 5.932 ( 0.000 1.625 0.000) 1.625 6.054 ( 0.000 19.111 0.000) 19.111 6.111 ( 0.000 2.979 0.000) 2.979 6.231 ( 0.000 -0.159 0.000) 0.159 6.298 ( 0.000 2.947 0.000) 2.947 6.350 ( 0.000 -7.643 0.000) 7.643 6.577 ( 0.000 5.421 0.000) 5.421 6.589 ( 0.000 -4.308 0.000) 4.308 6.731 ( 0.000 -7.450 0.000) 7.450 7.213 ( 0.000 8.731 0.000) 8.731 7.322 ( 0.000 0.800 0.000) 0.800 7.576 ( 0.000 1.470 0.000) 1.470 7.593 ( 0.000 3.126 0.000) 3.126 7.701 ( 0.000 1.696 0.000) 1.696 7.805 ( 0.000 -3.158 0.000) 3.158 7.878 ( 0.000 0.775 0.000) 0.775 7.894 ( 0.000 3.721 0.000) 3.721 7.905 ( 0.000 15.644 0.000) 15.644 8.115 ( 0.000 10.421 0.000) 10.421 8.123 ( 0.000 5.120 0.000) 5.120 8.247 ( 0.000 0.271 0.000) 0.271 8.271 ( 0.000 6.055 0.000) 6.055 8.397 ( 0.000 2.200 0.000) 2.200 8.407 ( 0.000 8.998 0.000) 8.998 8.414 ( 0.000 14.429 0.000) 14.429 8.453 ( 0.000 -0.843 0.000) 0.843 8.528 ( 0.000 -9.362 0.000) 9.362 8.638 ( 0.000 -7.420 0.000) 7.420 8.715 ( 0.000 -6.477 0.000) 6.477 9.155 ( 0.000 2.737 0.000) 2.737 9.553 ( 0.000 -4.260 0.000) 4.260 9.703 ( 0.000 20.805 0.000) 20.805 9.859 ( 0.000 14.641 0.000) 14.641 10.550 ( 0.000 -2.563 0.000) 2.563 10.817 ( 0.000 -11.358 0.000) 11.358 11.028 ( 0.000 -3.045 0.000) 3.045 11.151 ( 0.000 0.038 0.000) 0.038 11.170 ( 0.000 -12.780 0.000) 12.780 11.219 ( 0.000 10.586 0.000) 10.586 11.520 ( 0.000 4.286 0.000) 4.286 12.188 ( 0.000 -22.491 0.000) 22.491 17.609 ( 0.000 2.001 0.000) 2.001 17.635 ( 0.000 1.518 0.000) 1.518 17.783 ( 0.000 3.132 0.000) 3.132 17.850 ( 0.000 -0.134 0.000) 0.134 17.921 ( 0.000 0.445 0.000) 0.445 17.950 ( 0.000 -0.217 0.000) 0.217 17.971 ( 0.000 -0.705 0.000) 0.705 18.105 ( 0.000 -3.795 0.000) 3.795 31.814 ( 0.000 -0.076 0.000) 0.076 31.852 ( 0.000 0.613 0.000) 0.613 31.858 ( 0.000 -0.992 0.000) 0.992 31.908 ( 0.000 -0.755 0.000) 0.755 51.479 ( 0.000 -0.219 0.000) 0.219 51.522 ( 0.000 -2.716 0.000) 2.716 51.794 ( 0.000 -8.349 0.000) 8.349 52.195 ( 0.000 -19.799 0.000) 19.799 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( -0.897 27.424 0.000) 27.439 3.269 ( -12.231 11.155 0.000) 16.554 3.667 ( -0.891 15.217 0.000) 15.243 3.761 ( 4.887 13.699 0.000) 14.545 3.874 ( 2.320 19.352 0.000) 19.490 4.092 ( -2.914 1.650 0.000) 3.349 4.435 ( 5.152 15.659 0.000) 16.485 4.759 ( -0.210 4.041 0.000) 4.046 4.921 ( 3.064 9.191 0.000) 9.689 5.040 ( 11.880 -9.059 0.000) 14.939 5.190 ( 2.312 12.863 0.000) 13.069 5.194 ( -5.986 3.954 0.000) 7.174 5.329 ( -8.319 -4.251 0.000) 9.342 5.411 ( 7.799 -0.995 0.000) 7.862 5.686 ( -4.425 -2.493 0.000) 5.079 5.913 ( -4.655 15.522 0.000) 16.205 6.054 ( 1.953 3.431 0.000) 3.948 6.089 ( -6.827 7.672 0.000) 10.270 6.147 ( -0.261 -3.025 0.000) 3.036 6.322 ( 1.061 3.364 0.000) 3.527 6.360 ( 2.593 -6.170 0.000) 6.693 6.634 ( 4.281 -4.338 0.000) 6.095 6.724 ( 7.308 -7.321 0.000) 10.344 6.826 ( 8.624 -1.650 0.000) 8.780 7.236 ( 1.229 11.140 0.000) 11.207 7.352 ( 1.525 1.229 0.000) 1.959 7.511 ( -4.118 7.089 0.000) 8.198 7.555 ( -8.219 1.338 0.000) 8.327 7.703 ( -2.784 -0.350 0.000) 2.806 7.709 ( -0.819 1.360 0.000) 1.588 7.845 ( -4.511 7.424 0.000) 8.687 7.911 ( 0.623 8.115 0.000) 8.139 7.912 ( 1.341 -0.634 0.000) 1.483 8.098 ( -4.819 3.000 0.000) 5.676 8.113 ( -7.880 6.142 0.000) 9.991 8.192 ( 4.895 7.257 0.000) 8.754 8.230 ( 1.102 3.440 0.000) 3.612 8.255 ( -1.357 6.466 0.000) 6.606 8.320 ( -3.291 3.802 0.000) 5.028 8.509 ( 2.252 0.030 0.000) 2.252 8.567 ( 2.617 3.324 0.000) 4.230 8.629 ( -0.914 -6.875 0.000) 6.935 8.658 ( 10.351 -5.492 0.000) 11.718 8.844 ( 8.003 -0.913 0.000) 8.055 9.151 ( -0.243 3.388 0.000) 3.397 9.525 ( -1.642 -2.603 0.000) 3.078 9.557 ( -10.188 16.748 0.000) 19.604 9.863 ( -2.502 14.942 0.000) 15.150 10.601 ( 4.444 -1.412 0.000) 4.663 10.859 ( 2.999 -8.834 0.000) 9.329 10.980 ( -2.678 -2.627 0.000) 3.751 11.117 ( -5.433 9.775 0.000) 11.183 11.169 ( 0.959 -11.556 0.000) 11.595 11.318 ( 9.440 -3.404 0.000) 10.035 11.495 ( -2.361 4.128 0.000) 4.756 12.098 ( -7.819 -19.770 0.000) 21.260 17.624 ( 1.330 2.215 0.000) 2.584 17.651 ( 1.434 1.658 0.000) 2.192 17.764 ( -1.663 3.183 0.000) 3.591 17.814 ( -2.663 0.804 0.000) 2.782 17.921 ( 0.257 0.387 0.000) 0.464 17.948 ( -0.238 -0.208 0.000) 0.316 18.004 ( 2.110 -1.719 0.000) 2.721 18.097 ( -0.660 -3.676 0.000) 3.735 31.818 ( 0.316 0.004 0.000) 0.316 31.848 ( -0.317 0.561 0.000) 0.645 31.863 ( 0.482 -0.941 0.000) 1.057 31.904 ( -0.397 -0.725 0.000) 0.827 51.474 ( -0.241 -0.337 0.000) 0.414 51.513 ( -0.775 -2.453 0.000) 2.573 51.847 ( 4.392 -10.084 0.000) 10.999 52.166 ( -2.662 -19.119 0.000) 19.304 ======================= Grid point 27 (18/72) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 1.593 22.233 0.000) 22.290 3.040 ( -7.860 17.375 0.000) 19.070 3.683 ( 2.463 20.134 0.000) 20.284 3.753 ( -3.032 27.427 0.000) 27.594 3.970 ( 3.782 -4.289 0.000) 5.718 4.028 ( -2.247 -0.938 0.000) 2.435 4.663 ( 11.836 18.359 0.000) 21.844 4.790 ( 1.242 9.316 0.000) 9.398 4.969 ( 1.698 9.440 0.000) 9.592 5.057 ( -5.901 4.940 0.000) 7.696 5.128 ( 0.061 -4.158 0.000) 4.158 5.176 ( -4.252 8.546 0.000) 9.546 5.220 ( 0.390 -2.069 0.000) 2.105 5.335 ( -9.207 -1.261 0.000) 9.293 5.841 ( 0.307 11.191 0.000) 11.195 5.900 ( 0.295 8.883 0.000) 8.888 6.021 ( 14.833 -2.817 0.000) 15.099 6.098 ( 1.869 0.859 0.000) 2.057 6.153 ( 0.535 0.530 0.000) 0.753 6.305 ( -3.767 4.294 0.000) 5.712 6.456 ( 7.059 -7.609 0.000) 10.379 6.669 ( -4.831 -15.020 0.000) 15.778 6.845 ( 3.989 -8.000 0.000) 8.940 6.965 ( -5.417 -10.968 0.000) 12.233 7.193 ( 1.872 21.849 0.000) 21.929 7.319 ( -4.614 7.163 0.000) 8.520 7.372 ( 0.755 7.352 0.000) 7.390 7.443 ( -3.035 9.859 0.000) 10.316 7.674 ( 0.975 2.130 0.000) 2.343 7.738 ( -4.512 7.810 0.000) 9.020 7.793 ( 5.026 1.775 0.000) 5.330 7.896 ( -3.525 4.392 0.000) 5.631 7.918 ( 1.113 -2.389 0.000) 2.636 7.981 ( -3.814 -0.839 0.000) 3.905 8.090 ( 1.740 3.084 0.000) 3.541 8.133 ( -3.911 0.664 0.000) 3.967 8.229 ( -0.275 6.916 0.000) 6.922 8.248 ( -0.846 6.869 0.000) 6.921 8.444 ( 8.867 2.762 0.000) 9.287 8.556 ( 2.003 -1.522 0.000) 2.516 8.584 ( -2.844 -6.560 0.000) 7.150 8.588 ( -1.322 4.176 0.000) 4.380 8.894 ( 8.672 -3.127 0.000) 9.219 8.959 ( 1.909 -1.089 0.000) 2.198 9.166 ( 2.938 6.262 0.000) 6.917 9.323 ( -10.145 11.365 0.000) 15.234 9.541 ( 4.407 2.386 0.000) 5.011 9.717 ( -9.640 9.378 0.000) 13.449 10.738 ( 7.786 0.633 0.000) 7.812 10.907 ( -5.661 -3.508 0.000) 6.660 10.915 ( 2.048 -2.330 0.000) 3.102 10.976 ( -5.015 8.902 0.000) 10.218 11.251 ( 6.141 -7.568 0.000) 9.746 11.391 ( -5.487 -4.428 0.000) 7.051 11.586 ( 12.658 -4.870 0.000) 13.563 11.869 ( -12.299 -13.323 0.000) 18.132 17.664 ( 2.250 2.697 0.000) 3.512 17.694 ( 2.360 1.887 0.000) 3.022 17.717 ( -2.410 3.093 0.000) 3.921 17.752 ( -2.822 1.735 0.000) 3.312 17.930 ( 0.490 0.059 0.000) 0.493 17.940 ( -0.424 -0.143 0.000) 0.447 18.046 ( 1.659 -2.727 0.000) 3.192 18.077 ( -1.155 -3.332 0.000) 3.526 31.827 ( 0.511 0.198 0.000) 0.548 31.839 ( -0.511 0.411 0.000) 0.656 31.877 ( 0.703 -0.819 0.000) 1.079 31.892 ( -0.648 -0.722 0.000) 0.970 51.475 ( 0.465 -0.905 0.000) 1.017 51.492 ( -0.979 -1.754 0.000) 2.009 51.964 ( 5.732 -13.717 0.000) 14.867 52.082 ( -4.793 -17.048 0.000) 17.709 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( 0.000 26.105 0.000) 26.105 3.616 ( 0.000 4.283 0.000) 4.283 3.646 ( 0.000 2.421 0.000) 2.421 3.933 ( 0.000 10.259 0.000) 10.259 4.190 ( 0.000 -0.710 0.000) 0.710 4.309 ( 0.000 -12.526 0.000) 12.526 4.571 ( 0.000 33.436 0.000) 33.436 4.816 ( 0.000 2.368 0.000) 2.368 4.901 ( 0.000 10.178 0.000) 10.178 4.955 ( 0.000 -0.201 0.000) 0.201 5.223 ( 0.000 -4.928 0.000) 4.928 5.364 ( 0.000 1.814 0.000) 1.814 5.381 ( 0.000 9.223 0.000) 9.223 5.441 ( 0.000 2.279 0.000) 2.279 5.587 ( 0.000 -10.619 0.000) 10.619 5.696 ( 0.000 -19.964 0.000) 19.964 6.194 ( 0.000 -2.829 0.000) 2.829 6.211 ( 0.000 5.671 0.000) 5.671 6.220 ( 0.000 -3.404 0.000) 3.404 6.270 ( 0.000 -2.672 0.000) 2.672 6.275 ( 0.000 0.810 0.000) 0.810 6.520 ( 0.000 -4.602 0.000) 4.602 6.651 ( 0.000 -0.347 0.000) 0.347 6.672 ( 0.000 1.853 0.000) 1.853 7.352 ( 0.000 2.346 0.000) 2.346 7.415 ( 0.000 9.447 0.000) 9.447 7.513 ( 0.000 -5.111 0.000) 5.111 7.657 ( 0.000 -0.067 0.000) 0.067 7.731 ( 0.000 0.135 0.000) 0.135 7.796 ( 0.000 4.356 0.000) 4.356 7.964 ( 0.000 10.694 0.000) 10.694 7.980 ( 0.000 3.583 0.000) 3.583 8.085 ( 0.000 0.941 0.000) 0.941 8.182 ( 0.000 -0.307 0.000) 0.307 8.186 ( 0.000 -2.037 0.000) 2.037 8.319 ( 0.000 8.240 0.000) 8.240 8.329 ( 0.000 -0.350 0.000) 0.350 8.440 ( 0.000 4.716 0.000) 4.716 8.444 ( 0.000 2.594 0.000) 2.594 8.486 ( 0.000 -2.499 0.000) 2.499 8.499 ( 0.000 3.223 0.000) 3.223 8.596 ( 0.000 -5.567 0.000) 5.567 8.604 ( 0.000 -0.530 0.000) 0.530 8.608 ( 0.000 7.260 0.000) 7.260 9.225 ( 0.000 4.215 0.000) 4.215 9.451 ( 0.000 -6.103 0.000) 6.103 10.145 ( 0.000 13.967 0.000) 13.967 10.191 ( 0.000 24.165 0.000) 24.165 10.509 ( 0.000 -0.858 0.000) 0.858 10.629 ( 0.000 -7.417 0.000) 7.417 10.957 ( 0.000 -1.669 0.000) 1.669 10.964 ( 0.000 -5.898 0.000) 5.898 11.072 ( 0.000 -5.626 0.000) 5.626 11.462 ( 0.000 10.886 0.000) 10.886 11.619 ( 0.000 3.309 0.000) 3.309 11.692 ( 0.000 -27.356 0.000) 27.356 17.641 ( 0.000 1.259 0.000) 1.259 17.656 ( 0.000 0.586 0.000) 0.586 17.829 ( 0.000 1.526 0.000) 1.526 17.849 ( 0.000 0.025 0.000) 0.025 17.931 ( 0.000 0.567 0.000) 0.567 17.956 ( 0.000 0.865 0.000) 0.865 17.957 ( 0.000 -0.714 0.000) 0.714 18.036 ( 0.000 -3.076 0.000) 3.076 31.817 ( 0.000 0.366 0.000) 0.366 31.841 ( 0.000 -0.757 0.000) 0.757 31.867 ( 0.000 0.821 0.000) 0.821 31.895 ( 0.000 -0.628 0.000) 0.628 51.492 ( 0.000 1.666 0.000) 1.666 51.518 ( 0.000 2.475 0.000) 2.475 51.648 ( 0.000 -6.312 0.000) 6.312 51.854 ( 0.000 -14.572 0.000) 14.572 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( -4.995 22.934 0.000) 23.472 3.469 ( -6.873 9.562 0.000) 11.775 3.760 ( 4.423 -4.015 0.000) 5.974 3.945 ( -0.593 9.002 0.000) 9.022 4.081 ( -1.840 0.711 0.000) 1.972 4.472 ( -7.482 29.586 0.000) 30.518 4.545 ( 13.536 -7.544 0.000) 15.497 4.847 ( 2.818 5.232 0.000) 5.943 5.002 ( 7.328 7.951 0.000) 10.813 5.019 ( 4.757 -0.371 0.000) 4.771 5.212 ( -1.845 -1.382 0.000) 2.305 5.252 ( -10.852 -3.250 0.000) 11.329 5.354 ( -0.478 -2.212 0.000) 2.263 5.435 ( 3.568 11.418 0.000) 11.963 5.601 ( 4.206 -7.178 0.000) 8.320 5.866 ( 8.807 -12.155 0.000) 15.010 6.123 ( -4.192 1.109 0.000) 4.336 6.175 ( -2.512 -0.579 0.000) 2.578 6.201 ( -6.287 5.475 0.000) 8.337 6.276 ( 0.685 -3.748 0.000) 3.810 6.280 ( 3.273 0.885 0.000) 3.391 6.558 ( -5.149 -1.822 0.000) 5.462 6.570 ( 3.508 -8.359 0.000) 9.066 6.745 ( 2.256 -7.307 0.000) 7.647 7.384 ( 2.240 2.299 0.000) 3.210 7.430 ( 1.688 6.140 0.000) 6.368 7.538 ( 1.741 -3.478 0.000) 3.890 7.572 ( -7.905 -0.698 0.000) 7.935 7.709 ( -0.747 3.629 0.000) 3.705 7.842 ( 3.418 3.273 0.000) 4.732 7.943 ( -3.917 4.443 0.000) 5.923 7.959 ( -0.933 10.329 0.000) 10.371 8.015 ( -4.143 0.134 0.000) 4.145 8.154 ( -3.483 5.134 0.000) 6.204 8.182 ( -6.367 1.085 0.000) 6.459 8.260 ( 5.783 1.890 0.000) 6.084 8.329 ( 3.452 -0.430 0.000) 3.479 8.395 ( -1.526 7.101 0.000) 7.263 8.401 ( -5.951 3.854 0.000) 7.090 8.498 ( -0.269 4.822 0.000) 4.829 8.501 ( -0.263 -3.670 0.000) 3.680 8.570 ( 1.743 -1.951 0.000) 2.616 8.687 ( 7.663 2.820 0.000) 8.165 8.817 ( 8.322 -4.718 0.000) 9.567 9.243 ( 1.928 5.952 0.000) 6.256 9.469 ( 2.117 -3.614 0.000) 4.189 9.926 ( -13.974 17.996 0.000) 22.785 10.160 ( -7.935 12.331 0.000) 14.663 10.582 ( 6.015 0.066 0.000) 6.015 10.713 ( 6.957 -5.717 0.000) 9.004 10.931 ( -2.076 -0.650 0.000) 2.175 11.005 ( 4.393 -2.299 0.000) 4.958 11.101 ( 1.430 -7.528 0.000) 7.663 11.412 ( -3.902 9.804 0.000) 10.552 11.585 ( -2.855 2.358 0.000) 3.702 11.665 ( -2.502 -23.694 0.000) 23.826 17.660 ( 1.620 1.388 0.000) 2.134 17.675 ( 1.633 0.683 0.000) 1.771 17.811 ( -1.547 1.637 0.000) 2.252 17.827 ( -1.796 0.487 0.000) 1.861 17.931 ( 0.111 0.655 0.000) 0.664 17.953 ( -0.267 0.824 0.000) 0.866 17.973 ( 1.105 -1.434 0.000) 1.810 18.031 ( -0.479 -2.991 0.000) 3.029 31.823 ( 0.446 0.435 0.000) 0.623 31.847 ( 0.544 -0.741 0.000) 0.919 31.862 ( -0.384 0.802 0.000) 0.889 31.891 ( -0.383 -0.629 0.000) 0.736 51.488 ( -0.209 1.927 0.000) 1.939 51.511 ( -0.539 2.474 0.000) 2.533 51.673 ( 2.042 -7.492 0.000) 7.766 51.837 ( -1.547 -14.037 0.000) 14.122 ======================= Grid point 32 (21/72) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( -2.422 19.121 0.000) 19.274 3.356 ( -2.948 14.756 0.000) 15.048 3.834 ( 2.658 -9.046 0.000) 9.429 3.891 ( -2.847 -6.248 0.000) 6.867 4.143 ( 5.615 19.564 0.000) 20.354 4.295 ( -7.925 26.272 0.000) 27.441 4.803 ( 8.833 -7.388 0.000) 11.516 4.908 ( 0.561 1.786 0.000) 1.872 5.068 ( -4.008 -2.536 0.000) 4.743 5.090 ( -2.278 2.566 0.000) 3.431 5.138 ( 6.008 -0.629 0.000) 6.041 5.243 ( 9.021 13.926 0.000) 16.592 5.277 ( -6.058 -2.941 0.000) 6.734 5.443 ( -5.110 16.061 0.000) 16.854 5.891 ( 18.892 -11.188 0.000) 21.956 5.977 ( 1.216 -0.234 0.000) 1.238 6.025 ( -3.945 3.590 0.000) 5.334 6.076 ( -2.234 -1.040 0.000) 2.465 6.140 ( -0.027 -1.692 0.000) 1.692 6.306 ( -0.269 -10.258 0.000) 10.262 6.332 ( 1.116 -0.684 0.000) 1.309 6.379 ( -11.814 -2.155 0.000) 12.009 6.643 ( 2.941 -11.397 0.000) 11.770 6.714 ( -3.859 -13.668 0.000) 14.202 7.413 ( 0.071 3.704 0.000) 3.704 7.423 ( -2.566 4.568 0.000) 5.239 7.506 ( 4.299 2.115 0.000) 4.791 7.564 ( -0.112 -0.778 0.000) 0.786 7.722 ( 2.325 4.406 0.000) 4.982 7.818 ( -6.050 4.000 0.000) 7.253 7.892 ( 0.604 -0.551 0.000) 0.817 7.937 ( -3.447 1.068 0.000) 3.608 7.991 ( 5.505 12.389 0.000) 13.556 8.090 ( -1.618 5.626 0.000) 5.854 8.127 ( -0.585 1.046 0.000) 1.199 8.196 ( -8.746 4.216 0.000) 9.709 8.377 ( 2.428 4.568 0.000) 5.173 8.381 ( 0.411 7.899 0.000) 7.910 8.445 ( 2.509 0.037 0.000) 2.510 8.482 ( -1.424 -2.831 0.000) 3.169 8.518 ( 4.493 1.515 0.000) 4.742 8.594 ( -0.677 0.012 0.000) 0.677 8.859 ( 6.100 -3.824 0.000) 7.199 8.917 ( 0.871 -5.368 0.000) 5.438 9.342 ( 8.050 10.782 0.000) 13.455 9.584 ( 9.312 0.655 0.000) 9.336 9.600 ( -14.474 14.832 0.000) 20.724 9.875 ( -15.582 4.554 0.000) 16.233 10.738 ( 7.185 0.766 0.000) 7.226 10.865 ( -4.200 0.265 0.000) 4.209 10.894 ( 8.705 -2.091 0.000) 8.953 11.064 ( -5.609 -3.612 0.000) 6.671 11.153 ( 8.246 0.381 0.000) 8.255 11.315 ( -5.479 2.544 0.000) 6.041 11.534 ( -0.104 -3.069 0.000) 3.071 11.590 ( -3.901 -14.861 0.000) 15.364 17.708 ( 2.571 1.631 0.000) 3.045 17.722 ( 2.509 0.893 0.000) 2.663 17.765 ( -2.507 1.737 0.000) 3.050 17.779 ( -2.513 0.933 0.000) 2.680 17.936 ( 0.372 0.669 0.000) 0.766 17.945 ( -0.415 0.734 0.000) 0.843 17.997 ( 1.008 -2.267 0.000) 2.481 18.017 ( -0.791 -2.742 0.000) 2.854 31.835 ( 0.689 0.590 0.000) 0.907 31.851 ( -0.650 0.730 0.000) 0.977 31.862 ( 0.787 -0.697 0.000) 1.052 31.879 ( -0.688 -0.649 0.000) 0.946 51.488 ( 0.214 2.284 0.000) 2.294 51.498 ( -0.619 2.443 0.000) 2.520 51.729 ( 2.837 -10.021 0.000) 10.415 51.790 ( -2.590 -12.451 0.000) 12.718 ======================= Grid point 35 (22/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.666 ( 0.000 -0.682 0.000) 0.682 3.666 ( 0.000 0.682 0.000) 0.682 3.964 ( 0.000 -18.156 0.000) 18.156 3.964 ( 0.000 18.156 0.000) 18.156 4.119 ( 0.000 -4.466 0.000) 4.466 4.119 ( 0.000 4.466 0.000) 4.466 4.879 ( 0.000 -3.490 0.000) 3.490 4.879 ( 0.000 3.490 0.000) 3.490 5.103 ( 0.000 -8.442 0.000) 8.442 5.103 ( 0.000 8.442 0.000) 8.442 5.206 ( 0.000 -28.094 0.000) 28.094 5.206 ( 0.000 28.094 0.000) 28.094 5.416 ( 0.000 -5.242 0.000) 5.242 5.416 ( 0.000 5.242 0.000) 5.242 5.483 ( 0.000 -0.413 0.000) 0.413 5.483 ( 0.000 0.413 0.000) 0.413 6.164 ( 0.000 -0.386 0.000) 0.386 6.164 ( 0.000 0.386 0.000) 0.386 6.246 ( 0.000 -0.823 0.000) 0.823 6.246 ( 0.000 0.823 0.000) 0.823 6.382 ( 0.000 -8.803 0.000) 8.803 6.382 ( 0.000 8.803 0.000) 8.803 6.667 ( 0.000 -1.237 0.000) 1.237 6.667 ( 0.000 1.237 0.000) 1.237 7.417 ( 0.000 -4.245 0.000) 4.245 7.417 ( 0.000 4.245 0.000) 4.245 7.564 ( 0.000 -6.253 0.000) 6.253 7.564 ( 0.000 6.253 0.000) 6.253 7.804 ( 0.000 -2.861 0.000) 2.861 7.804 ( 0.000 2.861 0.000) 2.861 8.039 ( 0.000 -3.018 0.000) 3.018 8.039 ( 0.000 3.018 0.000) 3.018 8.172 ( 0.000 -0.331 0.000) 0.331 8.172 ( 0.000 0.331 0.000) 0.331 8.221 ( 0.000 -10.781 0.000) 10.781 8.221 ( 0.000 10.781 0.000) 10.781 8.442 ( 0.000 -3.685 0.000) 3.685 8.442 ( 0.000 3.685 0.000) 3.685 8.498 ( 0.000 -2.195 0.000) 2.195 8.498 ( 0.000 2.195 0.000) 2.195 8.524 ( 0.000 -4.168 0.000) 4.168 8.524 ( 0.000 4.168 0.000) 4.168 8.633 ( 0.000 -4.821 0.000) 4.821 8.633 ( 0.000 4.821 0.000) 4.821 9.325 ( 0.000 -6.044 0.000) 6.044 9.325 ( 0.000 6.044 0.000) 6.044 10.368 ( 0.000 -6.011 0.000) 6.011 10.368 ( 0.000 6.011 0.000) 6.011 10.533 ( 0.000 -2.318 0.000) 2.318 10.533 ( 0.000 2.318 0.000) 2.318 10.976 ( 0.000 -3.406 0.000) 3.406 10.976 ( 0.000 3.406 0.000) 3.406 11.150 ( 0.000 -24.604 0.000) 24.604 11.150 ( 0.000 24.604 0.000) 24.604 11.613 ( 0.000 -4.087 0.000) 4.087 11.613 ( 0.000 4.087 0.000) 4.087 17.658 ( 0.000 -0.384 0.000) 0.384 17.658 ( 0.000 0.384 0.000) 0.384 17.847 ( 0.000 -0.395 0.000) 0.395 17.847 ( 0.000 0.395 0.000) 0.395 17.943 ( 0.000 -0.658 0.000) 0.658 17.943 ( 0.000 0.658 0.000) 0.658 17.985 ( 0.000 -2.057 0.000) 2.057 17.985 ( 0.000 2.057 0.000) 2.057 31.827 ( 0.000 -0.600 0.000) 0.600 31.827 ( 0.000 0.600 0.000) 0.600 31.882 ( 0.000 -0.720 0.000) 0.720 31.882 ( 0.000 0.720 0.000) 0.720 51.547 ( 0.000 -3.950 0.000) 3.950 51.547 ( 0.000 3.950 0.000) 3.950 51.626 ( 0.000 -8.521 0.000) 8.521 51.626 ( 0.000 8.521 0.000) 8.521 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( -1.680 -7.645 0.000) 7.828 3.642 ( -1.680 7.646 0.000) 7.828 3.821 ( -7.721 -14.787 0.000) 16.681 3.821 ( -7.721 14.787 0.000) 16.681 4.299 ( 10.879 -14.312 0.000) 17.977 4.299 ( 10.879 14.312 0.000) 17.977 4.877 ( -2.064 -8.356 0.000) 8.608 4.877 ( -2.064 8.356 0.000) 8.608 5.090 ( -4.753 -13.425 0.000) 14.242 5.090 ( -4.753 13.425 0.000) 14.242 5.155 ( 3.502 -4.680 0.000) 5.845 5.155 ( 3.502 4.680 0.000) 5.845 5.421 ( 2.047 -8.989 0.000) 9.219 5.421 ( 2.047 8.989 0.000) 9.219 5.632 ( 8.900 -9.604 0.000) 13.094 5.632 ( 8.900 9.604 0.000) 13.094 6.144 ( -1.924 -1.153 0.000) 2.243 6.144 ( -1.924 1.153 0.000) 2.243 6.240 ( -1.241 -0.325 0.000) 1.283 6.240 ( -1.241 0.325 0.000) 1.283 6.395 ( 1.305 -8.751 0.000) 8.847 6.395 ( 1.305 8.751 0.000) 8.847 6.598 ( -5.931 -5.759 0.000) 8.267 6.598 ( -5.931 5.759 0.000) 8.267 7.449 ( 2.392 -4.308 0.000) 4.928 7.449 ( 2.392 4.308 0.000) 4.928 7.520 ( -2.980 -3.731 0.000) 4.775 7.520 ( -2.980 3.731 0.000) 4.775 7.807 ( 0.326 -4.572 0.000) 4.584 7.807 ( 0.326 4.572 0.000) 4.584 8.002 ( -3.083 -1.506 0.000) 3.431 8.002 ( -3.083 1.506 0.000) 3.431 8.151 ( -3.236 -5.128 0.000) 6.064 8.151 ( -3.236 5.128 0.000) 6.064 8.227 ( 2.811 -3.016 0.000) 4.123 8.227 ( 2.811 3.016 0.000) 4.123 8.382 ( -3.077 -3.722 0.000) 4.829 8.382 ( -3.076 3.722 0.000) 4.829 8.471 ( -0.674 -0.537 0.000) 0.862 8.471 ( -0.674 0.537 0.000) 0.862 8.649 ( 6.301 -10.287 0.000) 12.063 8.649 ( 6.301 10.287 0.000) 12.063 8.653 ( 1.671 -6.308 0.000) 6.525 8.653 ( 1.671 6.308 0.000) 6.525 9.371 ( 4.214 -6.236 0.000) 7.527 9.371 ( 4.214 6.236 0.000) 7.527 10.199 ( -13.904 -8.223 0.000) 16.153 10.199 ( -13.904 8.223 0.000) 16.153 10.619 ( 7.219 -3.788 0.000) 8.152 10.619 ( 7.219 3.788 0.000) 8.152 10.972 ( -0.615 -4.732 0.000) 4.772 10.972 ( -0.615 4.732 0.000) 4.772 11.204 ( 4.024 -20.682 0.000) 21.070 11.204 ( 4.024 20.682 0.000) 21.070 11.562 ( -4.438 -4.666 0.000) 6.440 11.562 ( -4.438 4.667 0.000) 6.440 17.678 ( 1.724 -0.390 0.000) 1.767 17.678 ( 1.724 0.390 0.000) 1.767 17.830 ( -1.480 -0.321 0.000) 1.515 17.830 ( -1.480 0.321 0.000) 1.515 17.948 ( 0.384 -1.084 0.000) 1.150 17.948 ( 0.384 1.084 0.000) 1.150 17.981 ( -0.355 -1.997 0.000) 2.028 17.981 ( -0.355 1.997 0.000) 2.028 31.833 ( 0.532 -0.632 0.000) 0.827 31.833 ( 0.532 0.632 0.000) 0.827 31.878 ( -0.394 -0.727 0.000) 0.827 31.878 ( -0.394 0.727 0.000) 0.827 51.553 ( 0.528 -4.652 0.000) 4.682 51.553 ( 0.528 4.652 0.000) 4.682 51.616 ( -0.800 -8.234 0.000) 8.273 51.616 ( -0.800 8.234 0.000) 8.273 ======================= Grid point 39 (24/72) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( 0.527 -12.221 0.000) 12.232 3.623 ( 0.527 12.221 0.000) 12.232 3.680 ( -4.740 -14.022 0.000) 14.802 3.680 ( -4.740 14.022 0.000) 14.802 4.532 ( 9.963 -17.927 0.000) 20.509 4.532 ( 9.963 17.927 0.000) 20.509 4.738 ( -8.793 -17.349 0.000) 19.449 4.738 ( -8.793 17.349 0.000) 19.449 5.095 ( 3.232 -4.150 0.000) 5.260 5.095 ( 3.232 4.150 0.000) 5.260 5.167 ( -2.460 -5.086 0.000) 5.649 5.167 ( -2.460 5.086 0.000) 5.649 5.593 ( 12.434 -17.339 0.000) 21.337 5.593 ( 12.434 17.339 0.000) 21.337 5.765 ( 0.787 -15.726 0.000) 15.746 5.765 ( 0.787 15.726 0.000) 15.746 6.090 ( -2.051 -3.050 0.000) 3.675 6.090 ( -2.051 3.050 0.000) 3.675 6.140 ( -7.098 -5.349 0.000) 8.888 6.140 ( -7.098 5.349 0.000) 8.888 6.431 ( 1.620 -9.117 0.000) 9.260 6.431 ( 1.620 9.117 0.000) 9.260 6.475 ( -3.418 -9.257 0.000) 9.868 6.475 ( -3.418 9.257 0.000) 9.868 7.486 ( 0.189 -2.430 0.000) 2.437 7.486 ( 0.189 2.430 0.000) 2.437 7.490 ( 0.767 -4.405 0.000) 4.472 7.490 ( 0.767 4.405 0.000) 4.472 7.834 ( 2.493 -5.196 0.000) 5.763 7.834 ( 2.493 5.196 0.000) 5.763 7.916 ( -4.432 -3.675 0.000) 5.758 7.916 ( -4.432 3.675 0.000) 5.758 8.123 ( 0.491 -2.102 0.000) 2.159 8.123 ( 0.491 2.102 0.000) 2.159 8.176 ( -4.318 -4.159 0.000) 5.995 8.176 ( -4.318 4.159 0.000) 5.995 8.421 ( 3.401 -1.860 0.000) 3.877 8.421 ( 3.401 1.860 0.000) 3.877 8.460 ( -0.620 -1.152 0.000) 1.309 8.460 ( -0.620 1.152 0.000) 1.309 8.706 ( 2.838 -11.204 0.000) 11.558 8.706 ( 2.838 11.204 0.000) 11.558 8.735 ( 1.105 -11.884 0.000) 11.935 8.735 ( 1.105 11.884 0.000) 11.935 9.527 ( 10.626 -6.669 0.000) 12.546 9.527 ( 10.626 6.669 0.000) 12.546 9.840 ( -16.876 -8.049 0.000) 18.698 9.840 ( -16.876 8.049 0.000) 18.698 10.802 ( 8.053 -5.359 0.000) 9.673 10.802 ( 8.053 5.359 0.000) 9.673 10.932 ( -3.546 -6.355 0.000) 7.278 10.932 ( -3.546 6.355 0.000) 7.278 11.305 ( 5.190 -12.888 0.000) 13.893 11.305 ( 5.190 12.888 0.000) 13.893 11.436 ( -6.452 -6.649 0.000) 9.265 11.436 ( -6.452 6.649 0.000) 9.265 17.728 ( 2.634 -0.361 0.000) 2.659 17.728 ( 2.634 0.361 0.000) 2.659 17.785 ( -2.466 -0.307 0.000) 2.485 17.785 ( -2.466 0.307 0.000) 2.485 17.958 ( 0.550 -1.565 0.000) 1.659 17.958 ( 0.550 1.565 0.000) 1.659 17.971 ( -0.550 -1.836 0.000) 1.917 17.971 ( -0.550 1.836 0.000) 1.917 31.849 ( 0.788 -0.694 0.000) 1.050 31.849 ( 0.788 0.694 0.000) 1.050 31.865 ( -0.702 -0.728 0.000) 1.012 31.865 ( -0.702 0.728 0.000) 1.012 51.570 ( 0.980 -6.075 0.000) 6.154 51.570 ( 0.980 6.075 0.000) 6.154 51.594 ( -1.149 -7.386 0.000) 7.475 51.594 ( -1.149 7.386 0.000) 7.475 ======================= Grid point 75 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 0.000 21.723) 21.723 0.830 ( 0.000 0.000 40.713) 40.713 1.371 ( 0.000 0.000 64.905) 64.905 1.558 ( 0.000 0.000 -11.359) 11.359 2.973 ( 0.000 0.000 4.441) 4.441 3.085 ( 0.000 0.000 -24.046) 24.046 3.287 ( 0.000 0.000 8.962) 8.962 3.504 ( 0.000 0.000 -5.049) 5.049 3.668 ( 0.000 0.000 0.133) 0.133 3.825 ( 0.000 0.000 4.400) 4.400 3.927 ( 0.000 0.000 -5.712) 5.712 4.227 ( 0.000 0.000 -6.400) 6.400 4.553 ( 0.000 0.000 1.060) 1.060 4.599 ( 0.000 0.000 1.070) 1.070 4.690 ( 0.000 0.000 -10.638) 10.638 4.864 ( 0.000 0.000 -11.119) 11.119 4.866 ( 0.000 0.000 10.348) 10.348 5.444 ( 0.000 0.000 19.111) 19.111 5.872 ( 0.000 0.000 -25.070) 25.070 6.335 ( 0.000 0.000 -10.785) 10.785 6.629 ( 0.000 0.000 0.102) 0.102 6.655 ( 0.000 0.000 -5.094) 5.094 6.748 ( 0.000 0.000 2.165) 2.165 6.899 ( 0.000 0.000 8.237) 8.237 6.927 ( 0.000 0.000 -1.885) 1.885 6.956 ( 0.000 0.000 0.770) 0.770 7.017 ( 0.000 0.000 -0.588) 0.588 7.120 ( 0.000 0.000 4.779) 4.779 7.251 ( 0.000 0.000 -1.825) 1.825 7.390 ( 0.000 0.000 -2.534) 2.534 7.548 ( 0.000 0.000 0.048) 0.048 7.553 ( 0.000 0.000 -0.078) 0.078 7.620 ( 0.000 0.000 3.294) 3.294 7.822 ( 0.000 0.000 4.321) 4.321 7.854 ( 0.000 0.000 -1.883) 1.883 8.174 ( 0.000 0.000 0.703) 0.703 8.244 ( 0.000 0.000 15.652) 15.652 8.250 ( 0.000 0.000 -1.019) 1.019 8.363 ( 0.000 0.000 5.232) 5.232 8.525 ( 0.000 0.000 -4.138) 4.138 8.566 ( 0.000 0.000 5.348) 5.348 8.999 ( 0.000 0.000 3.616) 3.616 9.097 ( 0.000 0.000 0.733) 0.733 9.133 ( 0.000 0.000 7.099) 7.099 9.163 ( 0.000 0.000 -0.772) 0.772 9.352 ( 0.000 0.000 0.897) 0.897 9.372 ( 0.000 0.000 -2.603) 2.603 9.421 ( 0.000 0.000 -0.682) 0.682 9.700 ( 0.000 0.000 -2.402) 2.402 9.978 ( 0.000 0.000 -25.630) 25.630 10.866 ( 0.000 0.000 19.289) 19.289 11.745 ( 0.000 0.000 -0.491) 0.491 11.892 ( 0.000 0.000 -4.083) 4.083 12.181 ( 0.000 0.000 -16.007) 16.007 12.470 ( 0.000 0.000 8.453) 8.453 13.015 ( 0.000 0.000 -4.820) 4.820 17.386 ( 0.000 0.000 0.009) 0.009 17.388 ( 0.000 0.000 -0.049) 0.049 17.413 ( 0.000 0.000 0.217) 0.217 17.430 ( 0.000 0.000 -0.176) 0.176 17.904 ( 0.000 0.000 1.326) 1.326 18.000 ( 0.000 0.000 -0.953) 0.953 18.144 ( 0.000 0.000 2.826) 2.826 18.381 ( 0.000 0.000 -2.616) 2.616 31.898 ( 0.000 0.000 0.257) 0.257 31.977 ( 0.000 0.000 3.223) 3.223 31.984 ( 0.000 0.000 -1.338) 1.338 32.032 ( 0.000 0.000 1.401) 1.401 51.712 ( 0.000 0.000 9.445) 9.445 52.439 ( 0.000 0.000 -6.995) 6.995 53.860 ( 0.000 0.000 0.227) 0.227 53.964 ( 0.000 0.000 -2.392) 2.392 ======================= Grid point 76 (26/72) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 30.680 0.000 10.539) 32.439 0.950 ( 21.526 0.000 19.989) 29.376 1.690 ( 10.550 0.000 -8.385) 13.476 1.975 ( 34.581 0.000 35.988) 49.910 2.799 ( -0.795 0.000 -2.198) 2.337 3.034 ( -19.706 0.000 1.687) 19.778 3.142 ( -12.349 0.000 4.255) 13.062 3.355 ( 3.130 0.000 -21.707) 21.931 3.362 ( -23.718 0.000 1.115) 23.744 3.990 ( 12.967 0.000 1.243) 13.026 4.209 ( 4.810 0.000 -2.597) 5.467 4.303 ( 7.550 0.000 -4.181) 8.630 4.497 ( 1.398 0.000 4.866) 5.063 4.545 ( 0.548 0.000 0.774) 0.948 4.706 ( 4.867 0.000 -1.440) 5.076 4.780 ( -3.308 0.000 0.126) 3.311 5.106 ( 5.090 0.000 5.197) 7.274 5.404 ( 3.660 0.000 2.183) 4.262 5.760 ( -33.996 0.000 8.835) 35.125 6.137 ( 4.806 0.000 -9.985) 11.082 6.423 ( -13.385 0.000 -2.701) 13.655 6.663 ( -2.923 0.000 -0.706) 3.007 6.756 ( 0.762 0.000 2.025) 2.164 6.823 ( 6.527 0.000 -4.288) 7.809 6.901 ( -2.212 0.000 -0.470) 2.262 6.957 ( 0.184 0.000 -0.430) 0.468 7.006 ( -0.902 0.000 -0.705) 1.144 7.013 ( -3.475 0.000 -7.809) 8.547 7.338 ( -10.951 0.000 5.319) 12.175 7.404 ( 5.578 0.000 -2.874) 6.275 7.555 ( 0.578 0.000 0.054) 0.580 7.559 ( 0.471 0.000 -0.036) 0.472 7.758 ( -3.349 0.000 0.482) 3.384 7.787 ( 2.173 0.000 7.108) 7.433 7.882 ( 8.307 0.000 -2.319) 8.625 8.168 ( 6.270 0.000 2.251) 6.662 8.179 ( 0.427 0.000 0.510) 0.665 8.240 ( -0.850 0.000 -0.879) 1.222 8.406 ( -6.441 0.000 -0.100) 6.442 8.519 ( -0.722 0.000 7.838) 7.871 8.621 ( -2.342 0.000 -1.726) 2.909 8.920 ( -1.674 0.000 13.227) 13.332 9.122 ( 2.225 0.000 0.747) 2.347 9.188 ( 2.239 0.000 -0.763) 2.366 9.243 ( 16.654 0.000 6.706) 17.953 9.328 ( -2.068 0.000 0.890) 2.251 9.358 ( 1.050 0.000 -7.292) 7.367 9.397 ( -2.084 0.000 -0.686) 2.194 9.859 ( 9.807 0.000 -14.761) 17.722 10.463 ( 13.157 0.000 -8.298) 15.555 10.808 ( 7.044 0.000 8.050) 10.697 11.653 ( -8.806 0.000 1.212) 8.889 11.718 ( -10.966 0.000 -6.060) 12.529 12.156 ( -13.167 0.000 1.991) 13.317 12.405 ( 5.673 0.000 -2.471) 6.188 12.878 ( -7.213 0.000 -7.737) 10.577 17.389 ( 0.247 0.000 0.025) 0.248 17.392 ( 0.352 0.000 -0.069) 0.359 17.411 ( -0.190 0.000 0.199) 0.276 17.426 ( -0.351 0.000 -0.155) 0.384 17.924 ( 1.761 0.000 1.454) 2.284 18.031 ( 0.241 0.000 -0.026) 0.242 18.210 ( 4.108 0.000 -2.608) 4.866 18.369 ( -1.129 0.000 -2.528) 2.769 31.896 ( -0.726 0.000 -1.644) 1.798 31.907 ( -2.273 0.000 -1.460) 2.702 32.051 ( 2.998 0.000 3.979) 4.982 32.081 ( 2.446 0.000 5.449) 5.973 51.756 ( 3.979 0.000 9.942) 10.709 52.286 ( -10.639 0.000 8.986) 13.926 53.568 ( -8.599 0.000 6.391) 10.714 53.896 ( -6.002 0.000 -3.754) 7.079 ======================= Grid point 77 (27/72) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 26.488 0.000 5.652) 27.085 1.579 ( 30.776 0.000 1.641) 30.819 1.884 ( 1.386 0.000 -0.530) 1.484 2.188 ( -20.346 0.000 0.376) 20.349 2.698 ( 9.991 0.000 -17.599) 20.237 2.833 ( -10.295 0.000 -2.434) 10.578 2.914 ( -14.991 0.000 -0.614) 15.004 3.094 ( -20.351 0.000 -28.028) 34.637 3.490 ( 45.538 0.000 28.711) 53.833 4.272 ( 2.485 0.000 0.316) 2.505 4.278 ( 5.375 0.000 15.381) 16.293 4.326 ( -2.239 0.000 0.847) 2.394 4.468 ( -11.620 0.000 3.440) 12.118 4.659 ( 7.992 0.000 0.393) 8.002 4.758 ( -0.779 0.000 -1.442) 1.639 4.781 ( -35.750 0.000 26.936) 44.762 4.914 ( 12.717 0.000 -1.535) 12.809 5.110 ( -3.614 0.000 5.914) 6.931 5.689 ( 12.459 0.000 -1.762) 12.583 6.018 ( -16.984 0.000 -3.126) 17.269 6.289 ( 5.236 0.000 -6.403) 8.271 6.509 ( -12.779 0.000 0.093) 12.779 6.785 ( 1.989 0.000 1.538) 2.514 6.841 ( -2.926 0.000 0.718) 3.012 6.966 ( 0.589 0.000 -0.984) 1.147 6.970 ( 8.712 0.000 -0.527) 8.728 6.983 ( -0.986 0.000 -0.928) 1.354 7.081 ( 11.923 0.000 -10.118) 15.638 7.213 ( -7.170 0.000 0.943) 7.231 7.364 ( -10.135 0.000 -3.775) 10.815 7.567 ( 0.372 0.000 0.061) 0.377 7.569 ( 0.249 0.000 0.035) 0.252 7.790 ( 10.562 0.000 -4.510) 11.485 7.885 ( 7.275 0.000 -2.940) 7.847 8.008 ( 1.736 0.000 -2.262) 2.851 8.133 ( -9.618 0.000 -1.412) 9.721 8.194 ( 0.899 0.000 0.034) 0.900 8.217 ( -1.157 0.000 -0.493) 1.258 8.261 ( -4.030 0.000 -6.280) 7.462 8.323 ( -12.771 0.000 -4.430) 13.518 8.760 ( 12.676 0.000 14.063) 18.932 8.922 ( -1.798 0.000 11.747) 11.884 9.188 ( 3.485 0.000 0.781) 3.571 9.253 ( 2.653 0.000 -0.664) 2.735 9.268 ( -2.511 0.000 0.783) 2.630 9.334 ( -3.439 0.000 -0.692) 3.508 9.464 ( 7.455 0.000 -4.877) 8.908 9.573 ( 3.692 0.000 -0.044) 3.692 10.058 ( 13.302 0.000 6.258) 14.700 10.375 ( -10.817 0.000 9.957) 14.702 11.209 ( 16.422 0.000 -9.735) 19.090 11.420 ( -9.179 0.000 -3.040) 9.669 11.543 ( -1.017 0.000 -1.205) 1.577 11.791 ( -17.338 0.000 2.315) 17.492 12.580 ( 7.931 0.000 -9.224) 12.164 12.735 ( -6.337 0.000 -10.443) 12.215 17.396 ( 0.383 0.000 0.050) 0.386 17.401 ( 0.272 0.000 -0.104) 0.292 17.406 ( -0.067 0.000 0.152) 0.167 17.416 ( -0.553 0.000 -0.098) 0.561 17.971 ( 2.214 0.000 1.624) 2.745 18.013 ( -1.526 0.000 1.412) 2.079 18.283 ( 2.661 0.000 -2.730) 3.812 18.334 ( -1.996 0.000 -2.425) 3.141 31.875 ( -0.413 0.000 -2.480) 2.514 31.880 ( -0.757 0.000 -2.223) 2.348 32.103 ( 1.529 0.000 6.792) 6.962 32.114 ( 0.528 0.000 7.481) 7.500 51.881 ( 7.189 0.000 11.247) 13.348 52.063 ( -9.247 0.000 12.864) 15.843 53.566 ( 5.489 0.000 -4.449) 7.066 53.730 ( -8.364 0.000 -5.955) 10.268 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.00 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.000 23.270 29.872) 37.866 1.084 ( 0.000 27.248 26.057) 37.702 1.710 ( 0.000 42.741 40.141) 58.635 1.932 ( 0.000 31.381 -7.411) 32.245 3.078 ( 0.000 10.069 0.142) 10.070 3.102 ( 0.000 2.374 -22.277) 22.403 3.333 ( 0.000 5.787 7.203) 9.239 3.489 ( 0.000 -0.117 -5.617) 5.618 3.802 ( 0.000 13.020 4.031) 13.630 3.956 ( 0.000 12.314 4.897) 13.252 4.043 ( 0.000 10.479 -4.153) 11.272 4.433 ( 0.000 17.198 -8.440) 19.157 4.635 ( 0.000 1.684 -7.393) 7.582 4.678 ( 0.000 9.912 -4.157) 10.748 4.824 ( 0.000 14.910 1.281) 14.965 4.886 ( 0.000 3.831 9.875) 10.592 5.013 ( 0.000 16.820 -7.101) 18.258 5.413 ( 0.000 0.761 19.451) 19.466 5.875 ( 0.000 0.836 -24.414) 24.428 6.275 ( 0.000 -5.286 -8.477) 9.990 6.579 ( 0.000 -2.474 -4.402) 5.050 6.579 ( 0.000 -3.496 -0.818) 3.590 6.803 ( 0.000 -3.538 -0.009) 3.538 6.904 ( 0.000 -0.481 7.898) 7.912 6.956 ( 0.000 5.179 2.926) 5.948 6.976 ( 0.000 1.494 -2.831) 3.201 7.044 ( 0.000 0.895 1.744) 1.960 7.181 ( 0.000 7.882 2.512) 8.272 7.242 ( 0.000 8.588 0.426) 8.599 7.358 ( 0.000 -7.508 -0.013) 7.508 7.439 ( 0.000 2.961 -1.036) 3.137 7.718 ( 0.000 1.977 -5.711) 6.043 7.763 ( 0.000 -2.419 6.271) 6.721 7.877 ( 0.000 13.050 0.888) 13.080 7.930 ( 0.000 5.687 1.082) 5.789 8.139 ( 0.000 -3.937 6.050) 7.219 8.238 ( 0.000 0.098 8.894) 8.895 8.238 ( 0.000 -0.140 -1.317) 1.325 8.346 ( 0.000 -2.572 1.576) 3.016 8.491 ( 0.000 -4.781 7.189) 8.634 8.514 ( 0.000 -2.452 -5.432) 5.960 8.945 ( 0.000 -3.429 1.263) 3.655 9.009 ( 0.000 -8.615 11.190) 14.122 9.120 ( 0.000 -0.930 6.674) 6.738 9.189 ( 0.000 4.941 -1.725) 5.234 9.242 ( 0.000 5.864 -0.470) 5.882 9.358 ( 0.000 -0.614 -0.437) 0.754 9.456 ( 0.000 3.569 2.742) 4.500 10.010 ( 0.000 3.957 -22.638) 22.981 10.207 ( 0.000 20.109 -18.052) 27.023 10.830 ( 0.000 -3.351 17.914) 18.225 11.695 ( 0.000 -5.107 -0.234) 5.112 11.854 ( 0.000 -3.797 -4.287) 5.726 12.079 ( 0.000 -10.050 -15.555) 18.519 12.391 ( 0.000 -7.757 8.869) 11.783 12.993 ( 0.000 -2.569 -8.744) 9.113 17.420 ( 0.000 2.988 0.164) 2.992 17.428 ( 0.000 1.563 0.278) 1.587 17.447 ( 0.000 1.618 -0.241) 1.636 17.585 ( 0.000 12.036 -11.635) 16.740 17.905 ( 0.000 0.092 1.272) 1.275 17.999 ( 0.000 -0.151 -0.936) 0.948 18.122 ( 0.000 -1.917 3.688) 4.157 18.363 ( 0.000 -1.786 -2.547) 3.111 31.889 ( 0.000 -0.844 0.287) 0.891 31.957 ( 0.000 -1.864 2.789) 3.354 31.971 ( 0.000 -1.248 -1.077) 1.649 31.998 ( 0.000 -2.226 0.912) 2.406 51.695 ( 0.000 -1.688 9.033) 9.190 52.396 ( 0.000 -4.322 -6.796) 8.054 53.044 ( 0.000 -48.310 44.551) 65.716 53.832 ( 0.000 -12.922 -3.557) 13.403 ======================= Grid point 81 (29/72) ======================= q-point: ( 0.20 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 12.330 18.116 20.661) 30.118 1.339 ( 20.286 23.885 17.728) 36.004 2.077 ( 13.714 32.606 -5.048) 35.731 2.258 ( 27.954 31.684 19.502) 46.537 2.884 ( -6.120 7.554 -5.868) 11.356 3.029 ( -11.385 4.207 4.605) 12.981 3.226 ( -5.736 -0.394 -12.863) 14.089 3.334 ( -16.690 11.644 3.233) 20.605 3.600 ( -8.972 15.509 -3.960) 18.349 4.025 ( 10.174 5.154 1.181) 11.466 4.382 ( 9.615 13.362 -0.957) 16.489 4.476 ( 1.750 15.228 -4.702) 16.033 4.544 ( 1.866 4.769 1.468) 5.327 4.649 ( 4.209 7.811 -1.351) 8.976 4.837 ( -2.968 8.529 6.440) 11.091 4.893 ( 3.514 18.260 -1.055) 18.625 5.145 ( 2.230 5.138 4.410) 7.129 5.416 ( 3.900 2.802 1.893) 5.162 5.786 ( -29.548 2.770 6.415) 30.363 6.108 ( 4.928 -1.220 -11.497) 12.568 6.338 ( -12.572 -6.745 -1.033) 14.305 6.623 ( -4.092 -3.338 -0.516) 5.306 6.748 ( 4.432 -2.389 -3.878) 6.355 6.875 ( -0.463 0.822 2.270) 2.458 6.923 ( -0.540 2.082 -1.677) 2.727 6.982 ( -3.319 0.415 -2.439) 4.139 7.062 ( -4.784 10.171 -0.940) 11.279 7.107 ( 0.729 7.289 -4.783) 8.748 7.315 ( 1.633 2.138 1.046) 2.887 7.417 ( 3.981 -1.421 -1.698) 4.556 7.486 ( 3.234 0.074 1.151) 3.434 7.606 ( -8.629 0.914 2.995) 9.180 7.739 ( -1.616 -3.335 4.917) 6.157 7.909 ( 2.091 10.787 2.209) 11.207 8.004 ( 6.025 7.147 -5.956) 11.084 8.120 ( 2.697 -1.784 1.428) 3.535 8.188 ( -0.944 -0.941 0.352) 1.378 8.255 ( 0.406 1.221 0.335) 1.330 8.383 ( -3.407 -2.186 0.686) 4.106 8.459 ( -0.293 -5.237 7.844) 9.436 8.601 ( -1.534 -1.777 -2.975) 3.789 8.866 ( -1.812 -3.557 11.687) 12.350 9.123 ( 8.777 -2.918 3.231) 9.797 9.167 ( 4.419 -3.158 -3.362) 6.388 9.258 ( 2.853 6.470 -0.162) 7.073 9.320 ( 5.815 2.042 0.849) 6.221 9.419 ( 4.512 0.228 -1.405) 4.731 9.454 ( 1.028 5.395 4.267) 6.955 9.941 ( 1.402 6.897 -13.271) 15.022 10.484 ( 6.837 1.618 -4.182) 8.176 10.823 ( 7.816 0.760 4.106) 8.862 11.606 ( -8.431 -4.695 1.250) 9.731 11.672 ( -10.838 -4.568 -6.286) 13.336 12.103 ( -10.318 -5.955 -2.836) 12.246 12.326 ( 3.997 -7.470 0.404) 8.482 12.836 ( -9.414 -3.901 -8.524) 13.286 17.420 ( 0.001 2.754 0.144) 2.758 17.427 ( -0.104 1.600 0.247) 1.622 17.445 ( -0.139 1.849 -0.240) 1.869 17.500 ( -3.963 8.417 -3.480) 9.933 17.924 ( 1.678 -0.035 1.426) 2.202 18.026 ( 0.169 -0.456 0.111) 0.499 18.185 ( 4.222 -2.230 -1.438) 4.986 18.350 ( -1.136 -1.793 -2.446) 3.239 31.887 ( -0.655 -0.861 -1.373) 1.748 31.897 ( -2.079 -1.002 -1.344) 2.671 32.028 ( 2.583 -2.168 3.237) 4.674 32.046 ( 2.746 -2.836 4.634) 6.087 51.735 ( 3.678 -2.050 9.540) 10.428 52.227 ( -10.290 -5.702 10.195) 15.567 53.180 ( 8.884 -29.212 12.769) 33.095 53.764 ( -5.876 -12.789 -4.589) 14.803 ======================= Grid point 82 (30/72) ======================= q-point: ( 0.40 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 29.167 6.418 3.309) 30.047 1.852 ( 22.175 14.596 10.818) 28.667 2.251 ( -16.239 23.456 -0.844) 28.541 2.321 ( -7.583 25.317 -0.367) 26.431 2.735 ( 6.067 7.542 -16.443) 19.080 2.875 ( -12.122 3.420 -9.052) 15.511 3.050 ( -4.261 14.145 -7.787) 16.700 3.280 ( -18.248 15.214 -11.078) 26.215 3.650 ( 43.438 16.901 21.945) 51.518 4.244 ( 9.331 1.869 10.756) 14.362 4.379 ( -8.364 3.829 4.451) 10.219 4.515 ( 0.476 18.018 3.708) 18.402 4.625 ( -5.206 16.181 0.584) 17.008 4.836 ( -21.365 9.275 13.427) 26.885 4.847 ( -1.118 13.309 3.902) 13.914 4.904 ( 5.311 3.205 5.733) 8.447 4.938 ( 0.912 14.218 -1.192) 14.297 5.107 ( -4.434 0.077 5.841) 7.333 5.692 ( 10.556 0.868 -0.560) 10.607 5.978 ( -15.323 -3.529 -2.552) 15.930 6.281 ( 6.092 -0.065 -7.105) 9.359 6.481 ( -11.057 -1.354 -0.268) 11.143 6.728 ( 2.990 -5.523 1.297) 6.413 6.840 ( -3.780 -5.975 1.137) 7.161 6.968 ( 2.238 5.691 -2.895) 6.766 6.989 ( 0.016 6.825 -2.897) 7.414 7.095 ( 6.393 3.561 -3.702) 8.201 7.155 ( 3.141 6.153 -8.114) 10.657 7.311 ( -1.456 8.758 0.798) 8.914 7.424 ( -7.288 6.988 -1.652) 10.231 7.465 ( 1.164 -6.914 -0.027) 7.012 7.504 ( -1.531 -3.310 -0.273) 3.657 7.837 ( 10.683 0.239 -1.761) 10.829 7.980 ( 5.576 6.571 0.176) 8.620 8.047 ( -3.272 2.616 -6.440) 7.683 8.118 ( -2.636 1.326 0.177) 2.956 8.151 ( -3.454 -2.870 0.191) 4.495 8.205 ( -5.544 -1.522 -2.050) 6.104 8.295 ( -0.284 2.926 -5.092) 5.879 8.373 ( -8.628 4.222 -4.796) 10.736 8.678 ( 11.598 -6.970 13.520) 19.128 8.845 ( -3.009 -6.169 11.933) 13.766 9.232 ( 4.729 0.206 -0.839) 4.807 9.306 ( 0.902 1.353 0.043) 1.627 9.321 ( 2.064 6.094 0.020) 6.434 9.353 ( -0.523 2.171 -1.112) 2.495 9.485 ( 3.806 2.127 -2.388) 4.972 9.564 ( 1.267 -0.266 0.334) 1.337 10.088 ( 13.288 3.802 6.300) 15.190 10.391 ( -10.205 1.913 9.081) 13.794 11.178 ( 15.588 -2.859 -9.160) 18.305 11.383 ( -8.738 -3.657 -3.271) 10.022 11.502 ( -1.188 -3.952 -0.887) 4.221 11.747 ( -17.642 -4.064 1.473) 18.164 12.492 ( 8.001 -8.467 -7.975) 14.118 12.657 ( -7.270 -7.380 -9.492) 14.050 17.421 ( 0.091 2.261 0.140) 2.268 17.424 ( -0.141 1.820 0.188) 1.835 17.443 ( -0.012 2.618 -0.296) 2.635 17.451 ( -0.946 4.421 -0.716) 4.577 17.968 ( 2.112 -0.247 1.603) 2.663 18.009 ( -1.465 -0.437 1.433) 2.095 18.262 ( 2.823 -1.952 -2.368) 4.170 18.315 ( -2.031 -1.810 -2.296) 3.560 31.867 ( -0.384 -0.756 -2.351) 2.499 31.872 ( -0.719 -0.768 -2.112) 2.359 32.075 ( 1.438 -2.620 6.026) 6.726 32.084 ( 0.683 -2.723 6.498) 7.079 51.852 ( 6.699 -2.917 10.727) 12.979 52.021 ( -8.539 -4.177 12.278) 15.528 53.385 ( 9.617 -16.555 -3.216) 19.413 53.594 ( -9.093 -13.105 -5.886) 17.002 ======================= Grid point 85 (31/72) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.000 20.846 33.701) 39.627 1.661 ( 0.000 33.924 16.879) 37.891 2.547 ( 0.000 27.584 -0.871) 27.597 2.795 ( 0.000 56.613 13.168) 58.124 3.212 ( 0.000 10.616 -16.179) 19.351 3.239 ( 0.000 4.761 -3.945) 6.183 3.522 ( 0.000 3.670 -5.375) 6.508 3.678 ( 0.000 29.772 2.767) 29.901 4.116 ( 0.000 16.914 6.257) 18.034 4.255 ( 0.000 16.368 5.506) 17.269 4.283 ( 0.000 12.568 -2.585) 12.832 4.655 ( 0.000 4.311 -11.489) 12.271 4.750 ( 0.000 8.024 -2.167) 8.312 4.903 ( 0.000 14.021 -12.416) 18.728 5.002 ( 0.000 11.827 9.731) 15.316 5.260 ( 0.000 20.894 5.028) 21.491 5.475 ( 0.000 24.081 -0.857) 24.096 5.573 ( 0.000 18.133 11.939) 21.710 5.953 ( 0.000 9.078 -22.043) 23.839 6.166 ( 0.000 -4.107 -4.450) 6.056 6.530 ( 0.000 -0.903 -0.531) 1.047 6.557 ( 0.000 -0.111 -5.658) 5.659 6.715 ( 0.000 -3.026 0.799) 3.129 6.899 ( 0.000 1.028 5.580) 5.674 6.944 ( 0.000 -4.080 0.965) 4.193 7.001 ( 0.000 -4.824 -1.079) 4.944 7.095 ( 0.000 6.131 2.228) 6.523 7.224 ( 0.000 -4.801 1.124) 4.931 7.412 ( 0.000 12.794 -1.420) 12.872 7.468 ( 0.000 11.009 -4.293) 11.817 7.555 ( 0.000 5.317 1.466) 5.516 7.725 ( 0.000 2.413 4.889) 5.452 7.727 ( 0.000 2.428 -0.621) 2.506 7.952 ( 0.000 -1.832 9.266) 9.445 8.036 ( 0.000 -5.108 6.672) 8.403 8.127 ( 0.000 8.776 0.896) 8.822 8.195 ( 0.000 -6.306 -1.410) 6.462 8.262 ( 0.000 3.528 5.404) 6.453 8.286 ( 0.000 -2.183 -1.942) 2.922 8.388 ( 0.000 -5.293 7.809) 9.434 8.465 ( 0.000 -2.635 -4.661) 5.354 8.879 ( 0.000 -3.260 -0.181) 3.265 8.997 ( 0.000 3.980 1.124) 4.135 9.091 ( 0.000 -2.173 5.519) 5.932 9.207 ( 0.000 -3.131 -9.048) 9.574 9.259 ( 0.000 -2.085 0.771) 2.223 9.467 ( 0.000 9.194 0.594) 9.213 9.529 ( 0.000 1.818 6.328) 6.584 10.175 ( 0.000 13.338 -13.146) 18.728 10.443 ( 0.000 7.360 -7.952) 10.835 10.758 ( 0.000 -3.219 13.484) 13.863 11.549 ( 0.000 -9.497 0.407) 9.505 11.744 ( 0.000 -7.361 -4.985) 8.890 11.811 ( 0.000 -16.133 -13.557) 21.073 12.186 ( 0.000 -12.246 10.333) 16.023 12.906 ( 0.000 -6.333 -10.801) 12.521 17.464 ( 0.000 2.318 0.240) 2.330 17.490 ( 0.000 2.560 -0.353) 2.584 17.506 ( 0.000 5.113 0.684) 5.158 17.745 ( 0.000 4.710 -9.396) 10.510 17.908 ( 0.000 0.200 1.078) 1.096 17.994 ( 0.000 -0.297 -0.885) 0.933 18.079 ( 0.000 -2.255 4.056) 4.641 18.314 ( 0.000 -3.121 -2.341) 3.902 31.868 ( 0.000 -1.229 0.352) 1.278 31.912 ( 0.000 -2.410 1.880) 3.057 31.939 ( 0.000 -1.804 -0.721) 1.943 31.961 ( 0.000 -1.624 -0.924) 1.868 51.650 ( 0.000 -2.713 7.809) 8.267 52.276 ( 0.000 -7.516 -6.209) 9.749 52.365 ( 0.000 -23.561 34.378) 41.677 53.485 ( 0.000 -21.325 -5.730) 22.081 ======================= Grid point 86 (32/72) ======================= q-point: ( 0.20 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 5.755 27.309 20.582) 34.678 1.758 ( 11.547 22.446 19.578) 31.945 2.702 ( 12.664 25.546 -1.686) 28.562 2.990 ( -9.374 7.928 -8.707) 15.051 3.110 ( 4.258 41.685 -2.133) 41.956 3.281 ( -6.361 8.573 -14.843) 18.284 3.375 ( 13.933 29.344 9.709) 33.903 3.609 ( -16.724 15.984 6.895) 24.140 3.947 ( -2.561 19.588 -1.071) 19.783 4.221 ( 5.980 13.596 1.601) 14.939 4.585 ( -0.270 8.897 2.874) 9.354 4.672 ( -2.742 3.264 -7.262) 8.421 4.786 ( 8.294 16.775 -1.600) 18.781 4.848 ( 11.188 13.883 1.481) 17.892 5.055 ( -0.003 9.785 8.065) 12.681 5.345 ( 4.421 22.928 -1.423) 23.394 5.403 ( -6.374 20.366 4.593) 21.829 5.593 ( 0.847 16.335 0.847) 16.379 5.859 ( -17.133 3.706 -2.051) 17.648 6.164 ( 3.984 8.225 -9.641) 13.284 6.224 ( -16.665 -2.041 2.633) 16.994 6.560 ( -3.716 -2.569 -0.545) 4.550 6.673 ( 0.466 -4.633 -3.325) 5.722 6.821 ( -2.385 -2.122 3.057) 4.420 6.912 ( -0.639 -1.787 -7.162) 7.409 7.111 ( 1.127 6.501 1.379) 6.740 7.165 ( 4.369 -0.453 -2.033) 4.840 7.229 ( -1.244 0.145 -3.900) 4.096 7.419 ( 0.812 8.571 0.086) 8.610 7.445 ( -1.760 9.906 -0.661) 10.083 7.584 ( 4.055 2.616 0.770) 4.886 7.642 ( -3.359 3.905 4.213) 6.654 7.709 ( -2.020 5.261 3.607) 6.691 8.000 ( 4.855 -3.666 -2.078) 6.429 8.090 ( -1.726 2.869 0.672) 3.415 8.131 ( 3.025 -4.659 1.836) 5.850 8.149 ( -0.613 2.380 1.758) 3.022 8.275 ( -2.091 -0.732 1.405) 2.623 8.344 ( 4.457 0.150 2.455) 5.091 8.360 ( -1.165 -3.098 5.541) 6.454 8.557 ( 1.912 -2.677 -3.678) 4.935 8.821 ( -4.427 -1.536 5.937) 7.563 9.053 ( 8.020 -2.651 1.479) 8.575 9.119 ( 0.764 -2.477 -6.009) 6.544 9.296 ( 8.558 -4.602 -0.635) 9.738 9.328 ( 3.567 -1.032 -1.161) 3.890 9.486 ( 1.464 7.321 1.601) 7.635 9.540 ( 1.142 1.223 5.782) 6.019 10.139 ( -0.537 13.995 -5.276) 14.966 10.524 ( 1.944 2.787 -0.089) 3.399 10.826 ( 9.099 0.077 1.342) 9.197 11.476 ( -7.108 -8.148 1.646) 10.937 11.539 ( -9.755 -8.753 -6.935) 14.828 11.918 ( -2.979 -12.111 -6.853) 14.231 12.136 ( 0.865 -11.235 5.248) 12.430 12.734 ( -12.583 -6.410 -9.753) 17.162 17.466 ( 0.165 2.489 0.230) 2.505 17.491 ( -0.017 3.139 -0.319) 3.155 17.501 ( -0.238 4.425 0.503) 4.460 17.645 ( -5.830 5.750 -4.353) 9.274 17.923 ( 1.443 -0.030 1.334) 1.965 18.013 ( -0.017 -0.828 0.454) 0.944 18.134 ( 4.028 -2.695 -0.115) 4.848 18.301 ( -1.112 -3.087 -2.227) 3.966 31.865 ( -0.511 -1.247 -0.834) 1.584 31.872 ( -1.620 -1.445 -1.050) 2.412 31.980 ( 1.576 -2.319 1.443) 3.153 31.988 ( 2.299 -2.920 2.851) 4.683 51.681 ( 2.848 -3.308 8.340) 9.413 52.075 ( -8.551 -9.232 11.822) 17.266 52.670 ( 16.164 -21.319 7.444) 27.770 53.422 ( -5.507 -20.921 -6.019) 22.456 ======================= Grid point 87 (33/72) ======================= q-point: ( 0.40 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 18.408 17.926 7.685) 26.819 2.055 ( 7.670 10.203 12.926) 18.166 2.624 ( -9.123 15.919 0.503) 18.355 2.868 ( -21.000 12.508 2.610) 24.582 3.052 ( 10.707 24.287 -11.268) 28.835 3.190 ( 1.485 30.696 -17.718) 35.474 3.386 ( 1.374 19.511 -7.360) 20.898 3.687 ( -15.303 27.141 -3.031) 31.305 4.123 ( 34.022 28.242 10.817) 45.521 4.354 ( 10.757 10.951 11.479) 19.168 4.473 ( -8.236 5.929 6.852) 12.245 4.824 ( 11.474 4.533 -1.736) 12.458 4.943 ( 5.901 13.487 1.300) 14.779 5.028 ( -0.502 15.604 4.505) 16.249 5.062 ( -23.954 12.738 9.199) 28.647 5.138 ( -13.051 12.760 9.501) 20.577 5.271 ( 1.392 20.630 1.399) 20.724 5.379 ( -2.623 26.826 -1.710) 27.008 5.746 ( 4.490 4.780 2.725) 7.101 5.914 ( -11.309 -1.598 0.611) 11.438 6.327 ( 8.105 5.071 -8.403) 12.729 6.482 ( -4.798 0.457 -1.683) 5.105 6.638 ( -1.826 -2.497 -0.339) 3.112 6.689 ( -4.272 -5.516 0.985) 7.046 7.038 ( 5.851 1.280 -11.786) 13.221 7.119 ( -1.466 3.599 -7.190) 8.173 7.200 ( 0.342 1.660 1.515) 2.273 7.211 ( -0.143 0.120 -4.063) 4.068 7.412 ( 0.599 5.717 0.921) 5.822 7.435 ( -0.059 6.452 -0.042) 6.453 7.589 ( 0.129 11.176 0.657) 11.196 7.634 ( -2.212 10.769 -1.507) 11.096 7.793 ( 9.475 -2.892 1.476) 10.016 7.972 ( -5.817 -4.818 -2.217) 7.872 8.053 ( -1.249 -2.585 -0.216) 2.879 8.094 ( -3.674 -3.108 0.844) 4.886 8.219 ( 2.296 5.140 -0.928) 5.706 8.253 ( -0.321 5.499 -0.846) 5.573 8.352 ( 2.123 2.047 -4.928) 5.743 8.455 ( -6.273 3.734 -5.439) 9.103 8.527 ( 10.055 -6.930 12.727) 17.638 8.721 ( -6.254 -5.630 11.563) 14.300 9.175 ( 3.881 -5.341 -4.521) 8.001 9.220 ( 2.138 -7.783 -4.844) 9.414 9.386 ( 4.505 0.185 0.116) 4.510 9.445 ( 2.153 3.011 -1.102) 3.862 9.513 ( 1.113 0.627 3.188) 3.435 9.550 ( -1.303 -2.424 4.083) 4.924 10.241 ( 10.097 11.636 5.263) 16.280 10.463 ( -7.109 5.446 6.351) 10.979 11.115 ( 12.546 -3.062 -7.483) 14.926 11.283 ( -7.485 -6.211 -3.430) 10.313 11.405 ( 0.305 -5.098 0.278) 5.115 11.650 ( -16.262 -5.311 0.080) 17.108 12.273 ( 8.299 -12.982 -5.558) 16.380 12.473 ( -10.252 -10.638 -8.304) 16.948 17.471 ( 0.371 2.987 0.213) 3.017 17.482 ( -0.561 3.682 0.182) 3.729 17.510 ( 1.002 3.872 -0.368) 4.016 17.549 ( -2.853 5.026 -1.315) 5.928 17.962 ( 1.827 -0.414 1.529) 2.418 17.997 ( -1.286 -0.763 1.460) 2.090 18.212 ( 2.936 -2.903 -1.711) 4.469 18.266 ( -2.019 -2.989 -1.992) 4.121 31.848 ( -0.310 -1.066 -2.005) 2.292 31.853 ( -0.608 -1.119 -1.790) 2.197 32.014 ( 1.162 -3.198 4.121) 5.344 32.021 ( 0.622 -3.363 4.514) 5.663 51.773 ( 5.397 -4.792 9.339) 11.803 51.909 ( -6.834 -6.762 10.713) 14.395 52.998 ( 13.307 -20.945 -2.365) 24.927 53.252 ( -9.772 -20.432 -5.759) 23.369 ======================= Grid point 90 (34/72) ======================= q-point: ( 0.00 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.000 26.069 23.833) 35.321 2.372 ( 0.000 37.118 8.149) 38.002 3.013 ( 0.000 20.628 2.275) 20.753 3.333 ( 0.000 5.789 -0.358) 5.800 3.355 ( 0.000 12.079 -12.386) 17.300 3.595 ( 0.000 7.734 1.920) 7.969 3.989 ( 0.000 48.195 2.725) 48.272 4.260 ( 0.000 21.277 -4.474) 21.742 4.426 ( 0.000 12.811 4.718) 13.653 4.509 ( 0.000 10.111 -1.598) 10.236 4.603 ( 0.000 22.495 2.194) 22.602 4.759 ( 0.000 7.531 -13.330) 15.310 4.880 ( 0.000 7.724 9.089) 11.928 5.230 ( 0.000 9.225 8.574) 12.594 5.240 ( 0.000 18.876 -12.167) 22.458 5.610 ( 0.000 16.689 3.625) 17.079 5.792 ( 0.000 11.550 -0.500) 11.560 5.999 ( 0.000 17.062 8.067) 18.873 6.000 ( 0.000 -4.646 -4.699) 6.608 6.313 ( 0.000 6.908 -5.437) 8.791 6.543 ( 0.000 -1.913 -4.440) 4.834 6.602 ( 0.000 6.486 -2.344) 6.897 6.750 ( 0.000 6.376 -3.433) 7.242 6.851 ( 0.000 -2.682 0.649) 2.760 6.919 ( 0.000 2.568 -2.512) 3.592 6.981 ( 0.000 8.544 3.466) 9.221 7.148 ( 0.000 0.205 -0.284) 0.351 7.212 ( 0.000 4.784 -0.684) 4.833 7.521 ( 0.000 1.001 3.894) 4.021 7.625 ( 0.000 6.103 -3.969) 7.280 7.689 ( 0.000 6.436 -0.150) 6.438 7.850 ( 0.000 6.383 1.792) 6.629 7.877 ( 0.000 9.187 2.032) 9.409 7.917 ( 0.000 -0.592 8.408) 8.429 7.979 ( 0.000 1.701 3.338) 3.746 8.070 ( 0.000 -3.821 2.032) 4.328 8.182 ( 0.000 -0.261 2.484) 2.497 8.187 ( 0.000 -7.724 3.310) 8.403 8.308 ( 0.000 -2.559 -2.777) 3.776 8.388 ( 0.000 5.780 1.595) 5.996 8.426 ( 0.000 -1.213 -0.802) 1.454 8.812 ( 0.000 -4.297 -1.243) 4.473 9.018 ( 0.000 -3.732 0.966) 3.855 9.021 ( 0.000 -4.483 2.579) 5.172 9.119 ( 0.000 -4.650 -8.082) 9.324 9.303 ( 0.000 7.723 -1.901) 7.954 9.503 ( 0.000 -2.886 7.059) 7.626 9.608 ( 0.000 4.011 -0.488) 4.041 10.493 ( 0.000 15.818 -4.442) 16.430 10.598 ( 0.000 9.858 -2.370) 10.139 10.729 ( 0.000 1.666 5.681) 5.920 11.325 ( 0.000 -13.128 -0.016) 13.128 11.492 ( 0.000 -14.925 -9.528) 17.707 11.566 ( 0.000 -10.438 -5.713) 11.899 11.938 ( 0.000 -12.220 12.258) 17.309 12.739 ( 0.000 -10.711 -10.453) 14.966 17.514 ( 0.000 2.675 0.249) 2.687 17.543 ( 0.000 2.701 -0.424) 2.734 17.613 ( 0.000 5.431 0.847) 5.496 17.802 ( 0.000 1.623 -5.193) 5.441 17.912 ( 0.000 0.269 0.811) 0.855 17.987 ( 0.000 -0.432 -0.795) 0.905 18.036 ( 0.000 -2.053 3.591) 4.137 18.244 ( 0.000 -3.806 -2.011) 4.305 31.844 ( 0.000 -1.122 0.398) 1.191 31.871 ( 0.000 -1.579 1.104) 1.926 31.904 ( 0.000 -1.678 -0.701) 1.818 31.933 ( 0.000 -1.272 -1.398) 1.890 51.593 ( 0.000 -2.977 6.141) 6.825 52.004 ( 0.000 -14.589 21.016) 25.583 52.110 ( 0.000 -9.040 -5.291) 10.475 53.027 ( 0.000 -24.139 -6.897) 25.105 ======================= Grid point 91 (35/72) ======================= q-point: ( 0.20 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 7.659 24.681 21.300) 33.489 2.320 ( -2.074 33.068 8.526) 34.212 3.055 ( -1.430 12.403 -0.788) 12.510 3.194 ( -2.240 13.973 3.590) 14.599 3.467 ( 1.473 13.430 -16.143) 21.051 3.649 ( 4.152 12.455 -6.920) 14.841 3.877 ( -17.622 15.239 3.814) 23.607 4.244 ( 16.919 39.997 7.869) 44.135 4.419 ( 7.684 22.445 -2.810) 23.889 4.487 ( -3.942 18.403 -3.004) 19.058 4.744 ( -3.808 6.509 -3.556) 8.337 4.795 ( 0.492 11.850 5.278) 12.981 5.096 ( 1.754 16.316 -2.455) 16.592 5.138 ( 19.222 13.843 1.698) 23.748 5.239 ( -3.120 8.948 9.130) 13.159 5.670 ( -4.117 9.673 -2.446) 10.794 5.776 ( 2.660 15.547 -0.937) 15.801 5.895 ( -10.048 1.879 -3.370) 10.763 5.922 ( -2.133 11.064 8.627) 14.191 6.279 ( -9.416 8.488 2.315) 12.887 6.414 ( -5.415 0.866 -2.912) 6.209 6.562 ( -4.567 8.256 0.030) 9.435 6.707 ( -2.466 11.989 -4.929) 13.195 6.824 ( -2.795 4.351 -1.126) 5.292 6.885 ( 5.436 -1.621 -8.949) 10.595 7.117 ( 4.198 -0.699 -0.616) 4.300 7.176 ( 2.163 1.565 -0.237) 2.681 7.238 ( 0.460 3.930 -2.439) 4.648 7.546 ( 2.116 -0.652 2.597) 3.413 7.627 ( -0.528 10.249 -0.600) 10.280 7.666 ( -0.908 8.891 0.562) 8.955 7.793 ( -1.079 6.273 2.374) 6.794 7.880 ( -0.503 8.984 1.035) 9.058 7.938 ( -2.095 -2.314 -0.238) 3.131 8.012 ( 5.451 -4.287 4.930) 8.509 8.065 ( -2.205 -1.104 1.171) 2.730 8.137 ( 0.569 -3.601 3.753) 5.232 8.200 ( 0.744 -4.633 2.164) 5.167 8.348 ( -0.083 0.101 0.869) 0.878 8.427 ( 3.799 4.939 2.110) 6.578 8.492 ( 4.048 -3.580 -1.594) 5.634 8.775 ( -3.581 -3.247 -1.807) 5.161 9.019 ( 2.603 -1.375 2.869) 4.111 9.063 ( -1.060 -3.624 -8.486) 9.288 9.161 ( 5.835 -7.906 1.344) 9.918 9.324 ( 2.591 0.881 -0.172) 2.742 9.507 ( -0.170 -1.894 5.204) 5.541 9.591 ( -1.659 2.337 -0.093) 2.868 10.466 ( -0.839 17.615 -0.436) 17.640 10.597 ( 0.505 3.970 2.028) 4.486 10.864 ( 9.718 4.601 -2.194) 10.974 11.297 ( -3.733 -9.609 3.023) 10.742 11.343 ( -6.489 -10.301 -7.730) 14.421 11.662 ( 1.595 -13.064 -5.740) 14.358 11.903 ( -0.743 -11.890 7.767) 14.222 12.577 ( -13.179 -9.669 -9.772) 19.044 17.520 ( 0.517 2.897 0.244) 2.953 17.551 ( 0.692 2.962 -0.534) 3.088 17.599 ( -1.088 5.094 0.784) 5.267 17.730 ( -4.763 3.077 -2.974) 6.403 17.923 ( 1.100 0.025 1.167) 1.604 17.995 ( -0.225 -1.027 0.826) 1.337 18.083 ( 3.462 -2.424 0.250) 4.234 18.233 ( -0.998 -3.716 -1.900) 4.291 31.841 ( -0.298 -1.128 -0.341) 1.215 31.846 ( -1.230 -0.999 -0.820) 1.785 31.935 ( 1.627 -2.334 1.493) 3.213 31.941 ( 0.753 -1.643 0.152) 1.814 51.611 ( 1.772 -3.592 6.630) 7.746 51.883 ( -5.831 -9.763 11.108) 15.896 52.316 ( 12.604 -15.389 0.963) 19.915 52.975 ( -4.681 -23.538 -6.642) 24.901 ======================= Grid point 92 (36/72) ======================= q-point: ( 0.40 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 8.604 22.297 14.247) 27.824 2.340 ( 1.410 19.726 10.661) 22.467 2.929 ( -2.636 16.139 1.650) 16.436 3.084 ( -12.726 11.632 4.022) 17.704 3.496 ( 6.278 21.304 -10.872) 24.728 3.644 ( -6.096 16.152 -8.158) 19.095 3.849 ( 14.062 20.403 -12.199) 27.619 4.207 ( -15.718 20.624 -11.658) 28.431 4.545 ( 2.486 15.603 7.628) 17.545 4.598 ( -2.162 9.681 6.517) 11.869 4.886 ( 22.401 19.406 3.585) 29.854 4.890 ( 14.467 21.476 4.886) 26.351 5.105 ( -2.647 4.504 5.315) 7.452 5.208 ( 3.103 12.207 6.374) 14.116 5.379 ( -12.330 9.379 9.521) 18.183 5.513 ( -18.846 16.036 -1.402) 24.784 5.629 ( 9.180 16.485 0.639) 18.880 5.847 ( -7.592 12.640 1.886) 14.865 5.915 ( 6.946 17.706 2.590) 19.195 6.046 ( -4.538 17.827 5.061) 19.079 6.374 ( -0.964 -4.877 -1.536) 5.204 6.425 ( -6.187 -0.159 0.800) 6.240 6.697 ( 1.187 9.058 -6.890) 11.443 6.747 ( -3.156 5.823 -5.228) 8.438 7.039 ( 6.164 -0.963 -12.669) 14.122 7.132 ( -2.264 -1.780 -10.459) 10.848 7.214 ( 1.069 4.686 0.779) 4.869 7.229 ( -0.528 4.113 -0.085) 4.148 7.584 ( 1.973 7.028 1.753) 7.507 7.638 ( -1.228 10.644 1.736) 10.855 7.694 ( 3.540 -0.917 1.079) 3.812 7.760 ( -1.043 2.134 -0.301) 2.394 7.862 ( -0.640 5.719 0.213) 5.759 7.901 ( -1.177 2.491 0.049) 2.755 8.020 ( -0.783 0.597 0.833) 1.290 8.048 ( -2.681 -0.117 0.378) 2.710 8.208 ( 4.729 -4.729 3.256) 7.439 8.277 ( 0.860 -7.222 5.127) 8.898 8.343 ( 4.837 1.168 0.464) 4.998 8.489 ( -4.300 -1.151 -0.685) 4.504 8.526 ( 4.998 4.632 1.333) 6.943 8.663 ( -6.521 0.207 1.744) 6.754 9.052 ( 0.735 -6.187 -8.341) 10.411 9.063 ( 0.549 -6.340 -4.423) 7.749 9.317 ( 7.152 -7.115 4.622) 11.097 9.412 ( 2.790 -7.667 5.283) 9.719 9.475 ( -1.547 0.123 0.121) 1.556 9.535 ( -3.241 -0.054 0.837) 3.348 10.505 ( 4.236 13.769 3.474) 14.819 10.591 ( -2.078 6.996 3.720) 8.192 11.057 ( 5.375 -3.448 -5.097) 8.171 11.150 ( -5.788 -6.918 -2.460) 9.349 11.338 ( 5.932 -0.862 1.162) 6.105 11.548 ( -9.923 -4.963 0.479) 11.105 12.002 ( 8.661 -14.127 -4.051) 17.058 12.255 ( -14.124 -11.195 -7.975) 19.708 17.537 ( 0.995 3.495 0.206) 3.640 17.560 ( -0.731 3.995 -0.226) 4.068 17.587 ( 1.114 3.868 0.080) 4.026 17.638 ( -3.301 3.879 -1.126) 5.216 17.953 ( 1.411 -0.459 1.381) 2.027 17.980 ( -1.013 -0.897 1.419) 1.961 18.153 ( 2.676 -3.058 -1.200) 4.237 18.202 ( -1.819 -3.457 -1.630) 4.233 31.829 ( -0.258 -0.770 -1.567) 1.765 31.832 ( -0.422 -0.894 -1.339) 1.664 31.958 ( 0.638 -2.403 2.267) 3.365 31.960 ( 0.531 -2.658 2.708) 3.832 51.672 ( 3.686 -5.225 7.475) 9.837 51.767 ( -4.832 -7.325 8.649) 12.321 52.594 ( 12.029 -19.535 -2.630) 23.092 52.826 ( -8.805 -21.982 -5.460) 24.302 ======================= Grid point 95 (37/72) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.000 27.542 14.630) 31.187 3.080 ( 0.000 32.245 -0.906) 32.258 3.375 ( 0.000 16.430 3.186) 16.736 3.507 ( 0.000 13.319 6.188) 14.686 3.561 ( 0.000 8.433 0.749) 8.466 3.788 ( 0.000 12.453 -3.995) 13.078 4.492 ( 0.000 4.526 -6.229) 7.699 4.591 ( 0.000 9.640 -6.554) 11.657 4.618 ( 0.000 9.091 1.895) 9.286 4.690 ( 0.000 10.825 -4.853) 11.864 4.932 ( 0.000 6.989 4.742) 8.445 5.009 ( 0.000 12.184 -7.764) 14.447 5.207 ( 0.000 17.325 7.656) 18.941 5.450 ( 0.000 22.995 5.138) 23.562 5.608 ( 0.000 16.914 2.462) 17.093 5.875 ( 0.000 -4.961 -0.670) 5.006 5.887 ( 0.000 9.578 -0.509) 9.591 6.093 ( 0.000 15.704 1.234) 15.753 6.166 ( 0.000 2.567 7.418) 7.850 6.287 ( 0.000 -5.307 1.334) 5.472 6.499 ( 0.000 -2.460 1.308) 2.786 6.533 ( 0.000 -5.166 -4.210) 6.664 6.703 ( 0.000 -9.732 -1.384) 9.830 6.824 ( 0.000 -1.094 -3.889) 4.040 7.035 ( 0.000 -1.460 -4.651) 4.875 7.159 ( 0.000 5.458 -8.881) 10.424 7.373 ( 0.000 18.009 1.432) 18.066 7.531 ( 0.000 21.980 4.469) 22.430 7.612 ( 0.000 9.139 2.311) 9.427 7.714 ( 0.000 2.838 -0.767) 2.940 7.741 ( 0.000 4.151 -2.271) 4.731 7.873 ( 0.000 0.566 0.850) 1.021 7.973 ( 0.000 3.330 4.094) 5.277 8.001 ( 0.000 5.085 0.146) 5.087 8.010 ( 0.000 -5.382 7.028) 8.852 8.110 ( 0.000 6.958 2.207) 7.300 8.134 ( 0.000 6.294 1.228) 6.412 8.206 ( 0.000 4.627 1.243) 4.791 8.295 ( 0.000 1.588 -3.581) 3.917 8.406 ( 0.000 -0.992 0.166) 1.006 8.444 ( 0.000 0.580 -0.990) 1.148 8.668 ( 0.000 -9.459 -4.926) 10.665 8.891 ( 0.000 -8.154 2.822) 8.628 8.902 ( 0.000 -9.951 5.088) 11.176 9.083 ( 0.000 3.026 -3.024) 4.278 9.492 ( 0.000 8.805 -6.714) 11.073 9.503 ( 0.000 4.440 5.720) 7.241 9.644 ( 0.000 2.200 0.741) 2.322 10.613 ( 0.000 -1.053 3.040) 3.217 10.843 ( 0.000 14.095 -0.882) 14.122 10.935 ( 0.000 14.962 -4.177) 15.534 11.047 ( 0.000 -14.117 -2.366) 14.314 11.248 ( 0.000 -9.610 -3.457) 10.213 11.345 ( 0.000 -11.561 -4.896) 12.555 11.721 ( 0.000 -9.423 11.979) 15.241 12.478 ( 0.000 -15.781 -9.062) 18.198 17.566 ( 0.000 2.504 0.217) 2.514 17.593 ( 0.000 2.297 -0.414) 2.334 17.712 ( 0.000 4.506 0.646) 4.552 17.823 ( 0.000 0.683 -2.601) 2.689 17.918 ( 0.000 0.307 0.609) 0.683 17.977 ( 0.000 -0.544 -0.663) 0.857 18.000 ( 0.000 -1.558 2.875) 3.270 18.167 ( 0.000 -3.881 -1.571) 4.187 31.825 ( 0.000 -0.727 0.364) 0.813 31.853 ( 0.000 -0.287 0.659) 0.718 31.874 ( 0.000 -1.305 -0.624) 1.446 31.912 ( 0.000 -0.824 -1.211) 1.465 51.538 ( 0.000 -2.442 4.398) 5.031 51.764 ( 0.000 -9.897 13.123) 16.437 51.930 ( 0.000 -8.957 -4.138) 9.867 52.559 ( 0.000 -22.732 -6.438) 23.626 ======================= Grid point 96 (38/72) ======================= q-point: ( 0.20 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 4.077 25.061 14.690) 29.334 2.962 ( -8.084 29.087 4.331) 30.498 3.329 ( -2.600 17.626 2.684) 18.018 3.465 ( -2.778 13.443 8.318) 16.050 3.711 ( 8.184 8.497 -7.654) 14.063 3.892 ( 8.535 14.619 -6.762) 18.228 4.096 ( -15.905 8.769 0.957) 18.188 4.635 ( 4.835 9.353 -3.975) 11.254 4.675 ( 0.203 8.114 -10.552) 13.313 4.871 ( -4.472 12.331 -8.669) 15.722 4.931 ( 1.314 8.382 6.442) 10.653 5.230 ( 22.554 3.315 -2.117) 22.895 5.253 ( 2.716 13.970 5.903) 15.407 5.422 ( -5.004 16.335 8.083) 18.900 5.523 ( -0.553 21.703 4.382) 22.148 5.784 ( -9.535 1.278 4.022) 10.427 5.891 ( -0.693 6.529 -1.632) 6.765 6.072 ( 0.271 5.111 4.987) 7.146 6.115 ( -0.729 13.161 4.612) 13.964 6.280 ( -0.825 -4.236 1.176) 4.473 6.456 ( -3.381 2.816 2.602) 5.112 6.596 ( 5.518 -2.304 -5.341) 8.018 6.794 ( 4.156 -6.146 -5.424) 9.190 6.879 ( 1.905 -0.449 -2.347) 3.057 6.991 ( -2.412 7.114 -4.768) 8.898 7.182 ( 1.361 3.752 -7.941) 8.887 7.318 ( -3.922 12.455 0.156) 13.059 7.477 ( -6.794 17.062 0.710) 18.379 7.613 ( 1.086 8.620 1.793) 8.872 7.729 ( 0.568 -1.384 -1.240) 1.943 7.765 ( 1.250 1.629 2.066) 2.912 7.850 ( -3.590 3.425 2.063) 5.374 7.905 ( -0.670 1.516 3.525) 3.895 7.995 ( -1.227 2.456 0.415) 2.777 8.031 ( 3.888 2.324 3.384) 5.654 8.089 ( -2.107 1.217 1.323) 2.770 8.139 ( -0.730 6.717 0.887) 6.814 8.166 ( 1.563 2.069 -0.140) 2.597 8.347 ( -0.701 0.104 0.987) 1.215 8.430 ( 3.007 0.868 -1.897) 3.660 8.496 ( 3.670 1.336 0.926) 4.014 8.683 ( 0.243 -5.994 -4.892) 7.741 8.934 ( 3.130 -8.125 2.829) 9.156 8.971 ( 5.989 -10.162 3.663) 12.351 9.058 ( -1.762 3.701 -2.763) 4.943 9.368 ( -5.827 4.676 0.659) 7.500 9.537 ( -1.359 1.963 -1.190) 2.668 9.624 ( -1.647 4.975 0.583) 5.273 10.643 ( 2.496 0.392 3.067) 3.973 10.795 ( -2.053 15.213 -0.066) 15.351 10.963 ( 0.576 0.299 -4.558) 4.604 11.131 ( -0.376 -5.765 3.575) 6.794 11.179 ( 2.876 -3.696 -7.768) 9.071 11.421 ( 4.727 -10.867 -3.306) 12.303 11.682 ( -2.699 -10.057 8.632) 13.526 12.346 ( -11.311 -13.910 -8.654) 19.908 17.576 ( 0.925 2.746 0.213) 2.906 17.605 ( 1.085 2.495 -0.497) 2.766 17.694 ( -1.523 4.364 0.618) 4.664 17.776 ( -3.374 1.773 -1.650) 4.153 17.924 ( 0.717 0.111 0.929) 1.178 17.975 ( -0.338 -0.941 1.006) 1.418 18.040 ( 2.685 -2.018 0.200) 3.365 18.158 ( -0.810 -3.768 -1.481) 4.129 31.824 ( -0.160 -0.610 -0.126) 0.643 31.835 ( -0.895 -0.149 -0.663) 1.123 31.897 ( 1.208 -1.516 0.868) 2.124 31.915 ( 0.266 -1.024 -0.354) 1.116 51.545 ( 0.792 -2.901 4.792) 5.658 51.705 ( -3.533 -7.892 8.714) 12.276 52.044 ( 8.127 -12.351 -1.495) 14.860 52.520 ( -3.533 -22.051 -6.004) 23.126 ======================= Grid point 97 (39/72) ======================= q-point: ( 0.40 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 6.269 20.747 14.962) 26.337 2.801 ( -6.523 23.662 12.645) 27.610 3.287 ( -0.478 20.440 2.052) 20.548 3.349 ( -6.063 15.730 3.570) 17.231 3.852 ( 4.550 11.483 -8.888) 15.217 3.920 ( -2.408 11.301 -3.770) 12.155 4.142 ( 13.721 14.049 -11.947) 22.986 4.473 ( -15.128 10.196 -13.204) 22.520 4.762 ( 4.971 6.752 -2.294) 8.693 4.811 ( -0.727 9.416 -3.604) 10.109 5.052 ( 7.613 8.925 8.100) 14.256 5.240 ( -7.692 6.740 7.742) 12.827 5.293 ( 1.338 6.524 6.683) 9.435 5.411 ( -8.846 -2.159 2.870) 9.548 5.607 ( 8.644 21.205 5.959) 23.662 5.746 ( -0.150 12.351 4.150) 13.030 5.953 ( 9.153 13.575 2.071) 16.503 6.074 ( -1.094 9.804 7.146) 12.181 6.159 ( 4.124 0.667 -1.239) 4.358 6.241 ( -2.570 -1.881 1.625) 3.575 6.416 ( 3.708 17.792 3.544) 18.516 6.679 ( -12.378 18.984 0.386) 22.666 6.752 ( 5.053 -1.235 -8.997) 10.393 6.854 ( -2.423 4.356 -5.345) 7.309 7.023 ( 3.254 -0.921 -8.554) 9.198 7.118 ( -5.807 3.811 -6.143) 9.272 7.295 ( 0.977 -0.275 -1.867) 2.125 7.330 ( -3.594 2.177 -0.746) 4.268 7.656 ( 2.037 1.633 1.158) 2.856 7.705 ( -2.642 -2.832 0.108) 3.875 7.743 ( 0.301 5.144 2.265) 5.629 7.795 ( -2.889 6.855 2.084) 7.725 7.965 ( 4.590 6.097 1.381) 7.755 8.014 ( 1.513 2.325 1.768) 3.289 8.088 ( -0.007 2.401 -0.205) 2.409 8.092 ( 3.134 -2.772 2.492) 4.870 8.113 ( -1.749 4.486 1.154) 4.951 8.179 ( -2.667 -1.485 1.042) 3.226 8.358 ( 4.626 2.721 1.221) 5.504 8.457 ( -1.931 2.902 -0.707) 3.557 8.582 ( 3.812 0.425 -0.215) 3.841 8.653 ( -2.557 -2.888 -2.990) 4.881 8.975 ( 0.444 -3.455 -2.534) 4.308 8.997 ( -1.795 -1.482 -4.357) 4.940 9.160 ( 7.958 -5.869 6.049) 11.592 9.278 ( -3.010 -2.560 4.705) 6.144 9.495 ( -0.357 0.654 -1.966) 2.103 9.557 ( -4.348 4.008 -0.583) 5.942 10.709 ( 3.131 5.111 2.432) 6.468 10.762 ( -1.558 11.333 1.753) 11.573 10.970 ( 0.607 -4.801 -2.595) 5.491 11.021 ( -4.410 -5.985 -0.869) 7.485 11.349 ( 7.131 -0.626 -0.305) 7.165 11.467 ( -2.852 -2.113 3.466) 4.961 11.726 ( 9.864 -13.483 -4.293) 17.249 12.033 ( -15.706 -11.313 -7.576) 20.786 17.605 ( 1.614 3.337 0.138) 3.710 17.632 ( 0.476 3.245 -0.734) 3.361 17.661 ( -0.388 3.542 0.632) 3.619 17.703 ( -2.977 2.751 -0.653) 4.106 17.944 ( 0.955 -0.376 1.145) 1.538 17.963 ( -0.715 -0.784 1.248) 1.639 18.094 ( 2.131 -2.872 -0.837) 3.673 18.133 ( -1.460 -3.433 -1.244) 3.933 31.819 ( -0.120 -0.229 -0.981) 1.014 31.822 ( -0.325 -0.103 -1.098) 1.150 31.917 ( 0.554 -1.717 1.555) 2.382 31.921 ( 0.146 -1.489 1.083) 1.847 51.576 ( 2.042 -4.224 5.492) 7.223 51.633 ( -2.999 -5.982 6.480) 9.315 52.236 ( 8.685 -16.694 -2.701) 19.010 52.407 ( -6.644 -20.034 -4.688) 21.622 ======================= Grid point 100 (40/72) ======================= q-point: ( 0.00 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 0.000 25.329 6.546) 26.161 3.469 ( 0.000 9.936 -3.503) 10.536 3.705 ( 0.000 6.770 10.328) 12.349 3.731 ( 0.000 15.520 3.270) 15.861 3.929 ( 0.000 29.396 6.028) 30.007 4.043 ( 0.000 11.582 -5.149) 12.675 4.513 ( 0.000 -0.827 -0.601) 1.022 4.664 ( 0.000 1.925 -2.200) 2.924 4.776 ( 0.000 5.575 -3.631) 6.653 4.892 ( 0.000 8.116 -4.762) 9.409 5.072 ( 0.000 8.192 1.830) 8.394 5.115 ( 0.000 2.394 -9.484) 9.782 5.332 ( 0.000 2.251 3.028) 3.773 5.710 ( 0.000 -6.519 12.610) 14.196 5.790 ( 0.000 -5.644 1.592) 5.864 5.894 ( 0.000 -0.874 -3.195) 3.313 6.043 ( 0.000 14.294 1.839) 14.412 6.217 ( 0.000 -0.618 -0.806) 1.016 6.222 ( 0.000 6.189 5.777) 8.466 6.352 ( 0.000 7.630 0.953) 7.689 6.436 ( 0.000 -3.871 8.146) 9.019 6.485 ( 0.000 -7.195 -2.423) 7.592 6.571 ( 0.000 4.501 -3.938) 5.981 6.711 ( 0.000 -7.545 -2.571) 7.971 7.103 ( 0.000 8.493 -7.912) 11.608 7.221 ( 0.000 3.026 -7.739) 8.309 7.561 ( 0.000 2.441 -0.387) 2.471 7.663 ( 0.000 1.815 4.309) 4.675 7.739 ( 0.000 1.280 -3.121) 3.373 7.780 ( 0.000 -0.026 4.708) 4.708 7.887 ( 0.000 1.254 0.894) 1.540 7.945 ( 0.000 5.032 4.222) 6.569 7.958 ( 0.000 8.231 2.510) 8.605 8.124 ( 0.000 7.393 0.979) 7.458 8.159 ( 0.000 6.219 3.118) 6.957 8.248 ( 0.000 8.226 -2.841) 8.703 8.265 ( 0.000 2.367 1.889) 3.029 8.355 ( 0.000 6.946 -3.383) 7.726 8.389 ( 0.000 10.318 -0.718) 10.343 8.405 ( 0.000 1.728 0.321) 1.757 8.440 ( 0.000 1.000 -2.190) 2.408 8.526 ( 0.000 -2.124 -0.651) 2.222 8.677 ( 0.000 -10.831 2.454) 11.106 8.724 ( 0.000 -8.094 0.473) 8.108 9.184 ( 0.000 5.860 3.623) 6.890 9.537 ( 0.000 -2.042 -1.792) 2.716 9.711 ( 0.000 17.125 0.646) 17.137 9.820 ( 0.000 13.439 -3.347) 13.849 10.567 ( 0.000 -2.839 1.847) 3.387 10.795 ( 0.000 -10.928 -2.270) 11.162 11.019 ( 0.000 -2.192 -0.611) 2.276 11.120 ( 0.000 -9.833 -3.683) 10.500 11.148 ( 0.000 3.281 -0.399) 3.306 11.203 ( 0.000 9.993 -1.475) 10.101 11.595 ( 0.000 -2.233 6.427) 6.803 12.114 ( 0.000 -21.019 -6.847) 22.106 17.611 ( 0.000 1.969 0.162) 1.975 17.631 ( 0.000 1.589 -0.326) 1.622 17.786 ( 0.000 2.955 0.292) 2.969 17.834 ( 0.000 0.466 -1.228) 1.314 17.925 ( 0.000 0.366 0.428) 0.563 17.966 ( 0.000 -0.608 -0.490) 0.781 17.976 ( 0.000 -0.744 2.107) 2.234 18.094 ( 0.000 -3.467 -1.019) 3.614 31.817 ( 0.000 -0.130 0.265) 0.295 31.853 ( 0.000 -0.902 -0.479) 1.021 31.856 ( 0.000 0.479 0.401) 0.625 31.899 ( 0.000 -0.494 -0.805) 0.945 51.502 ( 0.000 -1.050 2.785) 2.976 51.614 ( 0.000 -5.173 7.944) 9.480 51.765 ( 0.000 -7.637 -2.836) 8.147 52.147 ( 0.000 -18.716 -4.753) 19.311 ======================= Grid point 101 (41/72) ======================= q-point: ( 0.20 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 0.323 23.108 7.837) 24.403 3.375 ( -6.936 14.336 7.354) 17.542 3.685 ( -2.174 12.631 2.714) 13.101 3.805 ( 5.338 8.679 3.164) 10.669 3.858 ( -3.284 21.826 -0.291) 22.073 4.125 ( 0.331 7.933 2.594) 8.353 4.315 ( -1.241 14.118 -7.777) 16.166 4.782 ( 0.997 5.477 -2.242) 6.002 4.820 ( 3.215 6.738 -9.647) 12.198 5.017 ( -4.652 1.743 -9.202) 10.458 5.083 ( 5.999 6.773 -4.688) 10.190 5.155 ( 8.457 -2.044 8.255) 11.994 5.334 ( 0.587 0.024 1.213) 1.348 5.594 ( -6.083 -2.116 9.803) 11.730 5.752 ( 0.872 -2.433 4.281) 5.001 5.956 ( -0.066 11.357 3.831) 11.985 6.037 ( -0.499 6.381 0.800) 6.451 6.158 ( -3.345 5.097 0.938) 6.169 6.165 ( -3.614 -2.640 3.012) 5.395 6.361 ( 1.987 0.285 3.714) 4.222 6.398 ( -0.520 -2.510 3.578) 4.402 6.588 ( 5.848 -2.812 -2.899) 7.107 6.671 ( 6.238 -2.995 -4.034) 8.009 6.814 ( 7.867 -4.538 -2.154) 9.334 7.142 ( 3.351 9.093 -6.981) 11.944 7.239 ( 0.712 4.237 -7.804) 8.908 7.525 ( -3.618 6.721 0.829) 7.678 7.628 ( -9.828 1.052 5.168) 11.153 7.692 ( -2.806 -1.053 -1.227) 3.239 7.758 ( -1.278 2.290 2.953) 3.949 7.840 ( -3.913 5.775 -0.802) 7.022 7.895 ( -0.364 -0.899 -0.731) 1.215 7.966 ( 0.287 7.951 3.627) 8.744 8.086 ( -3.927 6.062 -0.716) 7.258 8.121 ( -4.744 2.944 1.590) 5.805 8.171 ( -1.341 6.003 -1.991) 6.465 8.218 ( 0.451 4.062 -1.230) 4.268 8.251 ( -1.390 5.286 -0.033) 5.466 8.385 ( 0.016 5.046 4.994) 7.099 8.514 ( 5.267 0.139 -2.368) 5.776 8.529 ( 4.713 2.870 0.729) 5.567 8.608 ( 1.528 1.134 -0.518) 1.972 8.725 ( 4.839 -9.970 3.131) 11.516 8.829 ( 7.301 -3.665 -1.533) 8.312 9.169 ( -0.856 6.410 2.562) 6.956 9.483 ( -4.230 2.229 -3.398) 5.866 9.595 ( -7.042 10.486 2.754) 12.928 9.826 ( -2.407 13.548 -3.415) 14.177 10.624 ( 4.879 -1.651 2.415) 5.689 10.838 ( 3.157 -7.914 -2.012) 8.755 10.987 ( -2.112 -2.238 0.501) 3.118 11.069 ( -4.182 0.938 -3.225) 5.364 11.178 ( 1.620 0.782 0.171) 1.807 11.287 ( 8.109 -2.218 -2.795) 8.859 11.550 ( -3.867 -1.629 5.087) 6.594 12.026 ( -7.678 -18.441 -6.679) 21.062 17.626 ( 1.321 2.185 0.158) 2.558 17.647 ( 1.383 1.752 -0.367) 2.262 17.767 ( -1.628 3.017 0.305) 3.442 17.804 ( -2.288 1.157 -0.804) 2.687 17.928 ( 0.372 0.231 0.648) 0.782 17.960 ( -0.324 -0.470 0.826) 1.004 18.004 ( 1.761 -1.622 0.204) 2.402 18.087 ( -0.621 -3.377 -0.971) 3.568 31.818 ( 0.110 0.035 0.013) 0.116 31.837 ( -0.631 0.312 -0.701) 0.994 31.874 ( 0.853 -0.770 0.696) 1.343 31.899 ( -0.025 -0.639 -0.386) 0.747 51.503 ( 0.173 -1.250 3.056) 3.306 51.583 ( -2.018 -4.209 5.874) 7.503 51.826 ( 4.633 -9.717 -1.704) 10.899 52.121 ( -2.349 -18.103 -4.386) 18.774 ======================= Grid point 102 (42/72) ======================= q-point: ( 0.40 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( 3.874 19.563 11.479) 23.010 3.200 ( -8.106 16.635 13.920) 23.156 3.677 ( 2.114 17.902 -0.286) 18.028 3.758 ( -4.405 23.621 0.080) 24.028 3.943 ( 5.170 0.802 -2.063) 5.624 4.040 ( -4.191 3.030 1.046) 5.276 4.483 ( 10.791 18.035 -12.528) 24.468 4.707 ( -8.657 12.538 -12.230) 19.538 4.876 ( 3.241 5.742 -5.517) 8.597 4.935 ( -2.058 3.989 -7.003) 8.318 5.200 ( 4.642 2.640 3.277) 6.266 5.235 ( 0.430 -2.588 7.887) 8.312 5.313 ( -0.618 -3.004 5.859) 6.613 5.445 ( -8.648 5.265 7.351) 12.512 5.897 ( 2.487 8.896 4.575) 10.308 5.964 ( -4.144 7.525 4.224) 9.573 6.050 ( 13.915 -0.557 3.897) 14.461 6.122 ( -0.159 -0.110 1.725) 1.736 6.149 ( 2.346 -0.476 -1.090) 2.631 6.332 ( -5.294 3.001 2.051) 6.422 6.481 ( 7.941 -8.507 3.258) 12.085 6.657 ( -2.329 -8.371 -0.938) 8.739 6.793 ( 5.124 -6.147 -3.554) 8.756 6.938 ( -3.688 -8.953 -3.239) 10.210 7.170 ( 0.680 20.536 -1.604) 20.610 7.260 ( 2.892 3.792 -5.460) 7.249 7.329 ( -6.336 7.314 -2.994) 10.129 7.407 ( -7.770 10.005 -2.456) 12.904 7.681 ( 1.103 1.214 0.452) 1.702 7.737 ( -2.827 4.437 -0.100) 5.262 7.790 ( 1.518 0.876 -0.736) 1.901 7.878 ( -4.336 -1.839 -2.681) 5.420 7.960 ( 3.072 1.925 3.472) 5.020 8.045 ( -2.118 0.894 4.804) 5.326 8.105 ( 2.128 5.184 1.396) 5.775 8.132 ( -1.713 2.037 0.047) 2.662 8.221 ( -0.511 6.196 -1.549) 6.407 8.229 ( -1.217 6.789 -0.341) 6.905 8.453 ( 5.902 2.535 1.813) 6.674 8.559 ( -2.159 -3.863 0.305) 4.436 8.611 ( 1.909 2.288 1.857) 3.511 8.626 ( 1.093 6.602 1.917) 6.961 8.852 ( 5.325 -6.129 -2.025) 8.368 8.921 ( -0.118 -3.296 -3.392) 4.732 9.200 ( 4.960 7.137 3.157) 9.247 9.354 ( -7.612 9.054 1.611) 11.938 9.527 ( 2.978 2.927 -0.769) 4.246 9.688 ( -9.105 8.447 -2.719) 12.714 10.762 ( 7.171 0.175 2.235) 7.514 10.895 ( 0.050 -2.661 -0.975) 2.834 10.924 ( -2.945 -1.524 0.659) 3.381 10.967 ( -3.729 7.539 -0.767) 8.446 11.264 ( 6.233 -6.184 1.211) 8.863 11.411 ( -5.352 -8.573 1.747) 10.257 11.537 ( 10.687 -2.364 -4.165) 11.711 11.803 ( -11.912 -12.191 -6.128) 18.113 17.665 ( 2.133 2.673 0.068) 3.420 17.686 ( 1.748 2.204 -0.595) 2.875 17.724 ( -1.823 2.782 0.500) 3.364 17.748 ( -2.563 1.878 -0.289) 3.191 17.939 ( 0.581 -0.120 0.837) 1.026 17.951 ( -0.499 -0.359 0.939) 1.122 18.040 ( 1.483 -2.542 -0.519) 2.988 18.068 ( -1.071 -3.092 -0.824) 3.374 31.821 ( 0.179 0.399 -0.532) 0.689 31.827 ( -0.352 0.576 -0.862) 1.095 31.890 ( 0.533 -1.097 0.934) 1.536 31.897 ( -0.171 -0.962 0.465) 1.082 51.514 ( 0.877 -1.934 3.584) 4.166 51.542 ( -1.648 -2.986 4.338) 5.518 51.939 ( 5.304 -13.226 -2.161) 14.413 52.047 ( -4.272 -16.241 -3.389) 17.132 ======================= Grid point 105 (43/72) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( 0.000 16.838 -1.770) 16.930 3.611 ( 0.000 4.784 -1.236) 4.941 3.855 ( 0.000 9.342 15.572) 18.159 3.973 ( 0.000 9.515 3.548) 10.155 4.181 ( 0.000 1.691 -1.066) 1.999 4.305 ( 0.000 -2.212 1.033) 2.441 4.655 ( 0.000 23.653 5.380) 24.257 4.725 ( 0.000 4.603 -3.707) 5.910 4.824 ( 0.000 0.636 -6.667) 6.698 5.033 ( 0.000 7.214 5.596) 9.130 5.184 ( 0.000 3.681 -5.817) 6.884 5.222 ( 0.000 4.515 -7.576) 8.820 5.376 ( 0.000 3.416 -2.474) 4.218 5.521 ( 0.000 -10.994 7.155) 13.117 5.632 ( 0.000 -7.748 2.700) 8.205 5.697 ( 0.000 -15.652 -0.173) 15.653 6.147 ( 0.000 1.140 -2.521) 2.766 6.212 ( 0.000 -0.490 -0.378) 0.619 6.296 ( 0.000 -2.408 5.202) 5.733 6.297 ( 0.000 -6.962 2.943) 7.559 6.399 ( 0.000 0.177 8.476) 8.477 6.449 ( 0.000 0.260 -4.350) 4.358 6.624 ( 0.000 -0.731 -2.836) 2.929 6.660 ( 0.000 1.164 -1.567) 1.952 7.298 ( 0.000 4.184 -4.365) 6.046 7.309 ( 0.000 8.764 -6.804) 11.095 7.563 ( 0.000 -1.231 2.352) 2.655 7.686 ( 0.000 -4.795 -0.525) 4.823 7.738 ( 0.000 5.561 3.203) 6.417 7.802 ( 0.000 3.982 0.711) 4.045 7.938 ( 0.000 4.111 0.573) 4.151 8.062 ( 0.000 1.287 -2.150) 2.506 8.079 ( 0.000 6.686 5.665) 8.764 8.195 ( 0.000 -0.711 0.982) 1.213 8.208 ( 0.000 -0.346 2.072) 2.101 8.311 ( 0.000 6.208 -0.044) 6.208 8.317 ( 0.000 -1.409 -0.922) 1.684 8.431 ( 0.000 5.552 -0.311) 5.561 8.449 ( 0.000 2.351 0.072) 2.352 8.487 ( 0.000 -4.414 0.424) 4.434 8.513 ( 0.000 3.720 -0.306) 3.732 8.588 ( 0.000 -4.158 -1.002) 4.277 8.591 ( 0.000 0.269 -1.172) 1.202 8.600 ( 0.000 5.999 -0.631) 6.032 9.291 ( 0.000 4.884 6.149) 7.852 9.471 ( 0.000 -4.346 1.825) 4.714 10.102 ( 0.000 14.323 -3.883) 14.840 10.139 ( 0.000 22.431 -4.740) 22.926 10.524 ( 0.000 -0.990 1.551) 1.840 10.625 ( 0.000 -6.253 -0.412) 6.267 10.927 ( 0.000 -7.695 -2.256) 8.019 10.947 ( 0.000 -2.769 -1.008) 2.947 11.126 ( 0.000 -3.237 4.085) 5.213 11.418 ( 0.000 7.324 -3.964) 8.328 11.612 ( 0.000 1.599 -0.554) 1.692 11.668 ( 0.000 -21.987 -2.165) 22.093 17.642 ( 0.000 1.217 0.092) 1.220 17.654 ( 0.000 0.678 -0.174) 0.700 17.829 ( 0.000 1.372 -0.027) 1.372 17.842 ( 0.000 0.315 -0.597) 0.675 17.933 ( 0.000 0.443 0.208) 0.490 17.954 ( 0.000 -0.603 -0.282) 0.666 17.972 ( 0.000 0.353 1.310) 1.357 18.033 ( 0.000 -2.661 -0.335) 2.682 31.819 ( 0.000 0.290 0.139) 0.322 31.838 ( 0.000 -0.638 -0.266) 0.692 31.868 ( 0.000 0.686 0.161) 0.704 31.891 ( 0.000 -0.425 -0.416) 0.595 51.503 ( 0.000 1.227 1.332) 1.811 51.563 ( 0.000 0.203 3.950) 3.955 51.634 ( 0.000 -5.543 -1.424) 5.723 51.830 ( 0.000 -13.199 -2.364) 13.409 ======================= Grid point 106 (44/72) ======================= q-point: ( 0.20 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( -1.873 15.991 1.488) 16.169 3.607 ( -3.071 9.394 5.613) 11.366 3.788 ( -1.724 0.862 5.190) 5.537 3.969 ( -3.330 5.802 1.866) 6.945 4.115 ( 1.154 6.702 3.601) 7.695 4.481 ( 0.586 18.758 1.677) 18.842 4.522 ( 2.498 7.719 -3.547) 8.855 4.825 ( 2.066 -0.770 0.280) 2.223 4.886 ( 6.516 1.861 -7.445) 10.067 5.047 ( -0.811 6.403 -3.148) 7.181 5.186 ( -2.368 5.062 -4.353) 7.084 5.230 ( 2.399 1.071 1.016) 2.817 5.320 ( -4.659 -0.332 -1.452) 4.891 5.493 ( 5.137 -4.289 7.134) 9.781 5.673 ( 4.302 -5.239 3.607) 7.679 5.880 ( 9.679 -11.816 0.465) 15.281 6.114 ( -2.455 -0.326 -0.225) 2.487 6.156 ( -3.383 1.331 -0.721) 3.707 6.269 ( -4.388 2.211 0.470) 4.936 6.284 ( -2.851 -1.888 4.059) 5.307 6.358 ( 0.579 -1.526 5.316) 5.560 6.484 ( 3.287 -4.554 0.441) 5.634 6.644 ( -1.871 -2.354 0.872) 3.131 6.701 ( 3.819 -6.623 -3.195) 8.286 7.269 ( 0.332 5.352 -7.218) 8.992 7.378 ( 3.077 4.920 -5.384) 7.916 7.553 ( -1.637 -2.767 0.633) 3.277 7.605 ( -7.188 -3.078 1.874) 8.041 7.721 ( -0.900 4.267 1.599) 4.645 7.832 ( 1.664 3.719 -0.785) 4.149 7.907 ( -2.949 4.197 -2.331) 5.634 7.946 ( -6.830 4.105 -1.158) 8.052 8.075 ( -1.753 2.585 3.985) 5.063 8.159 ( -6.190 1.508 -0.305) 6.379 8.188 ( 0.503 4.503 1.792) 4.873 8.253 ( 1.663 1.712 -1.141) 2.646 8.343 ( 2.179 5.004 0.634) 5.494 8.391 ( -1.656 7.056 -0.044) 7.248 8.434 ( 1.202 2.864 2.894) 4.245 8.499 ( -1.481 1.426 0.896) 2.243 8.527 ( 1.663 -2.424 1.542) 3.320 8.585 ( 2.492 -3.254 1.239) 4.282 8.682 ( 6.557 3.410 -0.334) 7.399 8.794 ( 8.009 -3.297 -2.136) 8.920 9.293 ( 0.812 6.066 4.582) 7.646 9.469 ( 0.707 -2.241 0.060) 2.351 9.904 ( -12.585 16.741 -1.678) 21.011 10.106 ( -7.558 12.171 -5.033) 15.185 10.602 ( 6.198 -0.123 1.938) 6.495 10.707 ( 6.823 -4.908 -0.603) 8.427 10.929 ( -0.918 -1.603 -0.330) 1.877 10.979 ( 4.176 -3.929 -1.747) 5.994 11.137 ( 0.532 -5.194 2.850) 5.948 11.378 ( -3.313 6.984 -3.241) 8.382 11.569 ( -3.443 0.001 -1.222) 3.653 11.636 ( -2.899 -18.667 -2.571) 19.065 17.661 ( 1.617 1.348 0.092) 2.107 17.673 ( 1.621 0.789 -0.185) 1.812 17.811 ( -1.506 1.494 0.014) 2.121 17.822 ( -1.613 0.659 -0.394) 1.787 17.934 ( 0.206 0.471 0.343) 0.618 17.957 ( 0.002 0.034 0.083) 0.090 17.977 ( 0.580 -0.860 0.627) 1.212 18.027 ( -0.502 -2.625 -0.357) 2.696 31.823 ( 0.380 0.431 0.070) 0.579 31.841 ( 0.188 -0.150 -0.467) 0.526 31.868 ( 0.001 0.187 0.397) 0.439 31.888 ( -0.248 -0.537 -0.276) 0.652 51.502 ( 0.030 1.308 1.499) 1.990 51.547 ( -1.132 0.658 2.956) 3.233 51.662 ( 2.155 -6.825 -0.871) 7.210 51.814 ( -1.397 -12.778 -2.187) 13.039 ======================= Grid point 107 (45/72) ======================= q-point: ( 0.40 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.410 ( 1.358 15.085 6.620) 16.529 3.487 ( -5.505 13.218 10.070) 17.505 3.815 ( 2.607 -5.216 -1.569) 6.038 3.882 ( -3.588 -3.624 -0.797) 5.161 4.193 ( 4.857 18.865 4.531) 20.000 4.323 ( -7.083 24.071 2.646) 25.230 4.745 ( 9.178 4.706 -7.236) 12.599 4.847 ( -0.319 -0.306 -3.241) 3.271 4.993 ( 0.541 3.208 -8.676) 9.266 5.001 ( -1.545 4.501 -5.966) 7.631 5.101 ( -0.536 -5.567 -1.530) 5.798 5.190 ( -5.991 -2.581 -1.622) 6.722 5.390 ( 9.770 8.717 9.322) 16.073 5.568 ( -3.368 8.664 6.757) 11.492 5.909 ( 14.550 -9.237 0.947) 17.260 6.013 ( 2.473 -4.409 2.255) 5.536 6.048 ( -2.315 1.996 2.527) 3.966 6.122 ( -2.625 0.532 3.315) 4.261 6.130 ( 0.445 -0.920 -1.025) 1.447 6.274 ( -2.698 -6.615 -0.128) 7.145 6.377 ( 0.951 -0.268 4.448) 4.557 6.470 ( -7.297 -5.193 6.162) 10.871 6.620 ( 3.020 -10.010 -0.989) 10.502 6.710 ( -3.361 -12.418 -0.606) 12.879 7.316 ( 3.403 3.909 -6.950) 8.669 7.410 ( -5.338 3.066 -2.606) 6.685 7.435 ( 2.903 2.262 -6.459) 7.434 7.527 ( -3.777 -1.232 -3.304) 5.167 7.720 ( 1.338 4.194 0.158) 4.405 7.791 ( -4.834 3.304 -2.246) 6.271 7.852 ( -1.275 3.609 -3.442) 5.147 7.860 ( -0.952 0.683 -2.795) 3.031 8.068 ( 3.069 6.486 3.143) 7.833 8.135 ( 1.796 2.192 3.657) 4.626 8.188 ( -2.166 2.658 2.527) 4.259 8.207 ( -4.811 4.936 1.211) 6.999 8.372 ( 1.524 9.416 1.491) 9.655 8.399 ( -0.101 9.315 1.243) 9.398 8.465 ( 1.730 0.308 2.099) 2.737 8.495 ( 0.304 -1.240 2.617) 2.912 8.579 ( 3.554 -2.021 3.444) 5.345 8.629 ( 0.201 -2.174 2.578) 3.378 8.823 ( 5.195 -1.161 -2.892) 6.058 8.883 ( 0.159 -3.429 -3.020) 4.572 9.371 ( 7.115 9.343 2.456) 11.998 9.547 ( 4.244 4.615 -2.865) 6.894 9.622 ( -8.847 9.700 1.701) 13.238 9.838 ( -14.620 4.782 -3.374) 15.748 10.754 ( 6.737 0.489 1.510) 6.922 10.857 ( 0.296 -0.757 -0.739) 1.098 10.914 ( 4.851 -1.076 1.813) 5.289 11.051 ( -2.691 -1.968 -1.302) 3.579 11.162 ( 5.029 -1.988 0.941) 5.489 11.292 ( -4.778 1.437 -2.138) 5.428 11.504 ( -0.860 -3.334 -2.527) 4.271 11.552 ( -4.071 -12.629 -3.329) 13.680 17.708 ( 2.500 1.625 0.042) 2.982 17.719 ( 2.375 1.091 -0.253) 2.626 17.767 ( -2.346 1.543 0.157) 2.812 17.777 ( -2.381 0.976 -0.142) 2.577 17.942 ( 0.433 0.462 0.484) 0.797 17.952 ( -0.420 0.465 0.514) 0.810 17.995 ( 0.865 -2.059 -0.176) 2.240 18.013 ( -0.776 -2.475 -0.360) 2.618 31.833 ( 0.483 0.773 -0.187) 0.930 31.841 ( -0.183 0.821 -0.576) 1.020 31.871 ( 0.322 -0.815 0.548) 1.033 31.880 ( -0.424 -0.817 0.109) 0.927 51.507 ( 0.453 1.401 1.823) 2.344 51.523 ( -0.959 1.229 2.227) 2.719 51.716 ( 2.630 -9.317 -1.105) 9.743 51.772 ( -2.338 -11.473 -1.705) 11.832 ======================= Grid point 110 (46/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.641 ( 0.000 -2.698 -2.564) 3.722 3.641 ( 0.000 2.698 -2.564) 3.722 4.074 ( 0.000 -7.234 9.531) 11.965 4.074 ( 0.000 7.234 9.531) 11.965 4.153 ( 0.000 -0.810 3.678) 3.766 4.153 ( 0.000 0.810 3.678) 3.766 4.808 ( 0.000 -2.453 -4.589) 5.204 4.808 ( 0.000 2.453 -4.589) 5.204 5.129 ( 0.000 -12.240 -4.949) 13.202 5.129 ( 0.000 12.240 -4.949) 13.202 5.193 ( 0.000 -0.319 4.222) 4.234 5.193 ( 0.000 0.319 4.222) 4.234 5.376 ( 0.000 -0.726 -2.287) 2.400 5.376 ( 0.000 0.726 -2.287) 2.400 5.517 ( 0.000 -3.563 2.311) 4.247 5.517 ( 0.000 3.563 2.311) 4.247 6.175 ( 0.000 -2.428 -4.807) 5.385 6.175 ( 0.000 2.428 -4.807) 5.385 6.243 ( 0.000 -1.372 5.453) 5.623 6.243 ( 0.000 1.372 5.453) 5.623 6.423 ( 0.000 -2.107 2.927) 3.607 6.423 ( 0.000 2.107 2.927) 3.607 6.640 ( 0.000 -1.709 -2.237) 2.815 6.640 ( 0.000 1.709 -2.237) 2.815 7.365 ( 0.000 -1.972 -3.850) 4.326 7.365 ( 0.000 1.972 -3.850) 4.326 7.590 ( 0.000 -4.179 1.307) 4.379 7.590 ( 0.000 4.179 1.307) 4.379 7.829 ( 0.000 -2.280 2.659) 3.503 7.829 ( 0.000 2.280 2.659) 3.503 8.029 ( 0.000 -3.720 -0.781) 3.801 8.029 ( 0.000 3.720 -0.781) 3.801 8.184 ( 0.000 -0.820 1.337) 1.568 8.184 ( 0.000 0.820 1.337) 1.568 8.234 ( 0.000 -6.023 0.393) 6.035 8.234 ( 0.000 6.023 0.393) 6.036 8.421 ( 0.000 -3.342 -0.344) 3.360 8.421 ( 0.000 3.343 -0.344) 3.360 8.496 ( 0.000 -0.132 -1.662) 1.667 8.496 ( 0.000 0.132 -1.662) 1.667 8.524 ( 0.000 -1.388 0.320) 1.425 8.524 ( 0.000 1.388 0.320) 1.425 8.631 ( 0.000 -3.466 -0.439) 3.494 8.631 ( 0.000 3.466 -0.439) 3.494 9.381 ( 0.000 -4.477 5.196) 6.859 9.381 ( 0.000 4.477 5.196) 6.859 10.330 ( 0.000 -5.527 -3.665) 6.632 10.330 ( 0.000 5.527 -3.665) 6.632 10.543 ( 0.000 -2.423 0.957) 2.605 10.543 ( 0.000 2.423 0.957) 2.605 10.907 ( 0.000 -2.874 -5.380) 6.100 10.907 ( 0.000 2.874 -5.380) 6.100 11.186 ( 0.000 -14.686 2.563) 14.908 11.186 ( 0.000 14.686 2.563) 14.908 11.597 ( 0.000 -3.443 -1.446) 3.735 11.597 ( 0.000 3.444 -1.446) 3.735 17.658 ( 0.000 -0.312 -0.017) 0.313 17.658 ( 0.000 0.312 -0.017) 0.313 17.843 ( 0.000 -0.220 -0.288) 0.362 17.843 ( 0.000 0.220 -0.288) 0.362 17.942 ( 0.000 -0.536 -0.045) 0.538 17.942 ( 0.000 0.536 -0.045) 0.538 17.991 ( 0.000 -1.561 0.474) 1.631 17.991 ( 0.000 1.561 0.474) 1.631 31.827 ( 0.000 -0.492 -0.041) 0.494 31.827 ( 0.000 0.492 -0.041) 0.494 31.881 ( 0.000 -0.564 -0.102) 0.573 31.881 ( 0.000 0.564 -0.102) 0.573 51.547 ( 0.000 -3.246 0.029) 3.246 51.547 ( 0.000 3.246 0.029) 3.246 51.631 ( 0.000 -6.827 0.490) 6.844 51.631 ( 0.000 6.827 0.490) 6.844 ======================= Grid point 112 (47/72) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( -0.242 -6.120 -0.956) 6.199 3.635 ( -0.242 6.120 -0.956) 6.199 3.900 ( -8.671 -8.615 6.931) 14.051 3.900 ( -8.671 8.615 6.931) 14.051 4.350 ( 10.587 -13.225 4.780) 17.602 4.350 ( 10.587 13.225 4.780) 17.602 4.809 ( -0.499 -4.621 -5.028) 6.847 4.809 ( -0.499 4.621 -5.028) 6.847 5.031 ( -5.498 -12.842 -3.888) 14.500 5.031 ( -5.498 12.842 -3.888) 14.500 5.222 ( -0.708 -7.271 2.130) 7.609 5.222 ( -0.708 7.271 2.131) 7.609 5.393 ( 5.541 -8.038 -0.060) 9.764 5.393 ( 5.541 8.038 -0.060) 9.764 5.663 ( 9.222 -6.605 1.920) 11.505 5.663 ( 9.222 6.605 1.920) 11.505 6.137 ( -2.386 -2.050 -1.606) 3.532 6.137 ( -2.386 2.050 -1.606) 3.532 6.263 ( -0.329 -1.416 1.639) 2.191 6.263 ( -0.329 1.416 1.639) 2.191 6.410 ( -0.125 -3.832 2.759) 4.723 6.410 ( -0.125 3.832 2.759) 4.723 6.612 ( -3.301 -0.972 0.552) 3.485 6.612 ( -3.301 0.972 0.552) 3.485 7.372 ( 0.424 -4.411 -5.195) 6.828 7.372 ( 0.424 4.411 -5.195) 6.828 7.541 ( -3.628 -2.492 0.686) 4.454 7.541 ( -3.628 2.492 0.686) 4.454 7.814 ( -0.766 -3.968 0.847) 4.129 7.814 ( -0.766 3.968 0.847) 4.129 7.982 ( -4.566 -0.886 -2.321) 5.198 7.982 ( -4.566 0.886 -2.322) 5.198 8.144 ( -2.731 -3.358 0.139) 4.331 8.144 ( -2.731 3.358 0.139) 4.331 8.236 ( 2.583 -2.231 0.321) 3.428 8.236 ( 2.583 2.231 0.321) 3.428 8.413 ( -0.563 -2.692 2.916) 4.008 8.413 ( -0.563 2.692 2.916) 4.008 8.494 ( -0.055 -0.174 1.549) 1.560 8.494 ( -0.055 0.174 1.549) 1.560 8.605 ( 4.654 -1.399 -1.896) 5.217 8.605 ( 4.654 1.399 -1.896) 5.217 8.688 ( 4.189 -2.050 1.129) 4.799 8.688 ( 4.189 2.050 1.129) 4.799 9.401 ( 2.418 -4.605 2.931) 5.970 9.401 ( 2.418 4.605 2.931) 5.970 10.161 ( -13.460 -7.247 -3.382) 15.656 10.161 ( -13.460 7.247 -3.382) 15.656 10.631 ( 7.052 -3.014 1.060) 7.742 10.631 ( 7.052 3.014 1.060) 7.742 10.945 ( 2.061 -2.149 -2.530) 3.907 10.945 ( 2.061 2.149 -2.530) 3.907 11.199 ( 1.533 -14.836 -0.129) 14.916 11.199 ( 1.533 14.836 -0.129) 14.916 11.548 ( -4.368 -3.795 -1.330) 5.937 11.548 ( -4.368 3.795 -1.330) 5.937 17.677 ( 1.725 -0.316 -0.015) 1.754 17.677 ( 1.725 0.316 -0.015) 1.754 17.828 ( -1.400 -0.208 -0.197) 1.429 17.828 ( -1.400 0.208 -0.197) 1.429 17.947 ( 0.407 -0.805 -0.036) 0.903 17.947 ( 0.407 0.805 -0.036) 0.903 17.986 ( -0.451 -1.503 0.380) 1.614 17.986 ( -0.451 1.503 0.380) 1.614 31.833 ( 0.542 -0.508 -0.030) 0.744 31.833 ( 0.542 0.508 -0.030) 0.744 31.877 ( -0.373 -0.565 -0.079) 0.682 31.877 ( -0.373 0.565 -0.079) 0.682 51.553 ( 0.562 -3.763 0.060) 3.805 51.553 ( 0.562 3.763 0.060) 3.805 51.621 ( -0.858 -6.582 0.433) 6.652 51.621 ( -0.858 6.582 0.433) 6.652 ======================= Grid point 114 (48/72) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.650 ( 2.027 -8.759 2.164) 9.248 3.650 ( 2.027 8.759 2.164) 9.248 3.736 ( -5.884 -9.331 4.924) 12.081 3.736 ( -5.884 9.331 4.924) 12.081 4.567 ( 8.735 -16.963 3.120) 19.334 4.567 ( 8.735 16.963 3.120) 19.334 4.733 ( -6.291 -15.025 -0.582) 16.299 4.733 ( -6.291 15.025 -0.582) 16.299 5.010 ( 3.637 -1.224 -5.790) 6.947 5.010 ( 3.637 1.224 -5.790) 6.947 5.128 ( -5.971 -5.234 -4.248) 9.005 5.128 ( -5.971 5.234 -4.248) 9.005 5.634 ( 13.296 -14.418 3.642) 19.948 5.634 ( 13.296 14.418 3.642) 19.948 5.805 ( 1.000 -12.989 2.489) 13.263 5.805 ( 1.000 12.989 2.489) 13.263 6.094 ( -0.464 -2.567 0.888) 2.756 6.094 ( -0.464 2.567 0.888) 2.756 6.177 ( -6.670 -3.824 1.815) 7.900 6.177 ( -6.670 3.824 1.815) 7.900 6.438 ( 2.229 -6.861 2.239) 7.553 6.438 ( 2.229 6.861 2.239) 7.553 6.508 ( -4.565 -6.851 2.688) 8.660 6.508 ( -4.565 6.851 2.688) 8.660 7.396 ( 2.338 -3.891 -6.570) 7.986 7.396 ( 2.338 3.891 -6.570) 7.986 7.465 ( -3.345 -2.917 -3.597) 5.713 7.465 ( -3.345 2.917 -3.597) 5.713 7.816 ( 1.107 -3.866 -1.157) 4.184 7.816 ( 1.107 3.866 -1.157) 4.184 7.872 ( -4.173 -2.079 -3.332) 5.731 7.872 ( -4.173 2.079 -3.332) 5.731 8.144 ( 2.370 -1.372 2.234) 3.534 8.144 ( 2.370 1.373 2.234) 3.534 8.225 ( -3.826 -1.417 2.073) 4.576 8.225 ( -3.826 1.417 2.073) 4.576 8.447 ( 3.348 -1.375 3.130) 4.785 8.447 ( 3.348 1.375 3.130) 4.785 8.493 ( -0.599 -1.376 2.736) 3.120 8.493 ( -0.599 1.376 2.736) 3.120 8.701 ( 3.725 -5.733 -0.273) 6.842 8.701 ( 3.724 5.733 -0.273) 6.842 8.745 ( 0.255 -6.523 0.584) 6.554 8.745 ( 0.255 6.523 0.584) 6.554 9.525 ( 9.593 -5.212 -0.089) 10.918 9.525 ( 9.593 5.212 -0.089) 10.918 9.818 ( -16.024 -6.838 -1.827) 17.518 9.818 ( -16.024 6.838 -1.827) 17.518 10.807 ( 7.852 -4.414 0.453) 9.019 10.807 ( 7.852 4.414 0.453) 9.019 10.937 ( -3.370 -5.364 0.435) 6.350 10.937 ( -3.370 5.364 0.435) 6.350 11.275 ( 5.495 -9.997 -2.495) 11.677 11.275 ( 5.495 9.997 -2.495) 11.677 11.419 ( -6.847 -4.984 -1.493) 8.600 11.419 ( -6.847 4.984 -1.493) 8.600 17.727 ( 2.626 -0.288 -0.018) 2.641 17.727 ( 2.626 0.288 -0.018) 2.641 17.785 ( -2.418 -0.235 -0.067) 2.430 17.785 ( -2.418 0.235 -0.067) 2.430 17.959 ( 0.621 -1.150 0.040) 1.307 17.959 ( 0.621 1.150 0.040) 1.307 17.973 ( -0.655 -1.363 0.193) 1.525 17.973 ( -0.655 1.363 0.193) 1.525 31.848 ( 0.788 -0.540 -0.017) 0.956 31.848 ( 0.788 0.540 -0.017) 0.956 31.865 ( -0.683 -0.561 -0.036) 0.885 31.865 ( -0.683 0.561 -0.036) 0.885 51.571 ( 1.048 -4.845 0.154) 4.959 51.571 ( 1.048 4.845 0.154) 4.959 51.597 ( -1.231 -5.882 0.297) 6.017 51.597 ( -1.231 5.882 0.297) 6.017 ======================= Grid point 150 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 0.000 20.405) 20.405 1.258 ( 0.000 0.000 -17.542) 17.542 1.632 ( 0.000 0.000 38.183) 38.183 2.272 ( 0.000 0.000 -10.009) 10.009 2.799 ( 0.000 0.000 28.992) 28.992 3.116 ( 0.000 0.000 9.155) 9.155 3.345 ( 0.000 0.000 -9.849) 9.849 3.512 ( 0.000 0.000 -20.799) 20.799 3.512 ( 0.000 0.000 12.397) 12.397 3.755 ( 0.000 0.000 -10.926) 10.926 3.942 ( 0.000 0.000 6.731) 6.731 4.085 ( 0.000 0.000 -7.240) 7.240 4.511 ( 0.000 0.000 -4.615) 4.615 4.578 ( 0.000 0.000 -12.385) 12.385 4.580 ( 0.000 0.000 1.478) 1.478 4.604 ( 0.000 0.000 -0.626) 0.626 5.128 ( 0.000 0.000 13.450) 13.450 5.422 ( 0.000 0.000 -17.330) 17.330 5.803 ( 0.000 0.000 15.838) 15.838 6.090 ( 0.000 0.000 -13.062) 13.062 6.572 ( 0.000 0.000 -2.109) 2.109 6.585 ( 0.000 0.000 -2.785) 2.785 6.806 ( 0.000 0.000 3.359) 3.359 6.874 ( 0.000 0.000 -3.177) 3.177 6.977 ( 0.000 0.000 1.157) 1.157 7.000 ( 0.000 0.000 -1.054) 1.054 7.091 ( 0.000 0.000 10.095) 10.095 7.198 ( 0.000 0.000 1.750) 1.750 7.225 ( 0.000 0.000 -0.666) 0.666 7.283 ( 0.000 0.000 -7.381) 7.381 7.549 ( 0.000 0.000 0.087) 0.087 7.551 ( 0.000 0.000 -0.105) 0.105 7.715 ( 0.000 0.000 4.857) 4.857 7.798 ( 0.000 0.000 -3.492) 3.492 8.006 ( 0.000 0.000 14.150) 14.150 8.195 ( 0.000 0.000 1.288) 1.288 8.224 ( 0.000 0.000 -1.480) 1.480 8.319 ( 0.000 0.000 -14.468) 14.468 8.464 ( 0.000 0.000 4.511) 4.511 8.465 ( 0.000 0.000 3.404) 3.404 8.799 ( 0.000 0.000 16.404) 16.404 9.082 ( 0.000 0.000 -3.308) 3.308 9.117 ( 0.000 0.000 1.190) 1.190 9.142 ( 0.000 0.000 -1.209) 1.209 9.277 ( 0.000 0.000 6.974) 6.974 9.336 ( 0.000 0.000 -1.112) 1.112 9.375 ( 0.000 0.000 1.311) 1.311 9.401 ( 0.000 0.000 -1.185) 1.185 9.529 ( 0.000 0.000 -11.833) 11.833 9.595 ( 0.000 0.000 -8.066) 8.066 11.280 ( 0.000 0.000 22.297) 22.297 11.738 ( 0.000 0.000 -8.168) 8.168 11.772 ( 0.000 0.000 -14.447) 14.447 11.805 ( 0.000 0.000 -3.887) 3.887 12.673 ( 0.000 0.000 10.692) 10.692 12.875 ( 0.000 0.000 -8.798) 8.798 17.386 ( 0.000 0.000 0.026) 0.026 17.387 ( 0.000 0.000 -0.047) 0.047 17.419 ( 0.000 0.000 0.318) 0.318 17.425 ( 0.000 0.000 -0.296) 0.296 17.937 ( 0.000 0.000 1.829) 1.829 17.973 ( 0.000 0.000 -1.637) 1.637 18.219 ( 0.000 0.000 4.404) 4.404 18.310 ( 0.000 0.000 -4.251) 4.251 31.917 ( 0.000 0.000 1.486) 1.486 31.951 ( 0.000 0.000 -1.766) 1.766 32.035 ( 0.000 0.000 2.126) 2.126 32.053 ( 0.000 0.000 0.327) 0.327 51.960 ( 0.000 0.000 14.035) 14.035 52.238 ( 0.000 0.000 -12.556) 12.556 53.873 ( 0.000 0.000 1.191) 1.191 53.911 ( 0.000 0.000 -2.500) 2.500 ======================= Grid point 151 (50/72) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 23.200 0.000 14.500) 27.358 1.463 ( 16.509 0.000 -13.437) 21.286 1.535 ( -0.884 0.000 33.242) 33.253 2.148 ( -6.804 0.000 -21.962) 22.991 2.868 ( -11.613 0.000 6.511) 13.314 2.995 ( -15.906 0.000 -7.648) 17.649 3.252 ( -19.325 0.000 6.008) 20.237 3.350 ( -23.120 0.000 -2.870) 23.298 3.387 ( 26.743 0.000 30.194) 40.335 3.909 ( 25.050 0.000 -13.305) 28.364 4.180 ( 7.777 0.000 0.373) 7.785 4.224 ( 9.064 0.000 -3.491) 9.713 4.512 ( 5.566 0.000 -0.293) 5.573 4.589 ( 2.361 0.000 4.121) 4.749 4.639 ( 1.363 0.000 -12.385) 12.460 4.661 ( 3.610 0.000 -2.961) 4.669 5.231 ( 7.285 0.000 8.693) 11.342 5.401 ( -0.174 0.000 -5.980) 5.983 5.907 ( 1.973 0.000 7.746) 7.993 6.063 ( -2.380 0.000 -3.754) 4.445 6.430 ( -21.912 0.000 8.838) 23.627 6.657 ( 3.602 0.000 -1.014) 3.742 6.692 ( -6.948 0.000 -7.101) 9.935 6.791 ( -16.704 0.000 -11.013) 20.008 6.809 ( 0.352 0.000 3.080) 3.100 6.870 ( -0.485 0.000 -2.582) 2.627 6.963 ( -0.993 0.000 0.932) 1.361 6.986 ( -1.108 0.000 -1.170) 1.611 7.362 ( 1.428 0.000 0.613) 1.554 7.385 ( 2.887 0.000 -1.048) 3.072 7.557 ( 0.578 0.000 0.078) 0.584 7.558 ( 0.541 0.000 -0.067) 0.545 7.765 ( -0.747 0.000 1.127) 1.352 7.800 ( -1.006 0.000 -1.842) 2.098 8.090 ( -0.430 0.000 15.258) 15.264 8.194 ( -0.010 0.000 1.006) 1.006 8.218 ( -0.495 0.000 -1.232) 1.328 8.245 ( -8.425 0.000 2.582) 8.812 8.390 ( -9.648 0.000 -1.230) 9.726 8.470 ( -3.659 0.000 -10.164) 10.803 8.762 ( 7.891 0.000 14.903) 16.863 9.103 ( 6.760 0.000 -14.324) 15.839 9.143 ( 2.249 0.000 1.199) 2.548 9.165 ( -2.038 0.000 6.930) 7.223 9.168 ( 2.253 0.000 -1.203) 2.554 9.295 ( 5.152 0.000 -4.530) 6.860 9.352 ( -2.082 0.000 1.305) 2.457 9.378 ( -2.089 0.000 -1.186) 2.402 9.830 ( 23.582 0.000 13.346) 27.096 10.172 ( 28.583 0.000 -17.133) 33.325 11.123 ( -11.524 0.000 19.142) 22.343 11.494 ( -13.913 0.000 -15.255) 20.647 11.738 ( -3.212 0.000 6.249) 7.026 11.940 ( 0.607 0.000 -13.875) 13.888 12.547 ( -8.182 0.000 10.024) 12.940 12.728 ( -9.729 0.000 -7.791) 12.464 17.389 ( 0.278 0.000 0.052) 0.282 17.391 ( 0.316 0.000 -0.074) 0.325 17.416 ( -0.237 0.000 0.283) 0.369 17.422 ( -0.300 0.000 -0.261) 0.398 17.963 ( 2.037 0.000 2.183) 2.986 18.007 ( 2.106 0.000 -2.018) 2.917 18.226 ( 0.632 0.000 3.104) 3.168 18.301 ( -0.749 0.000 -3.869) 3.941 31.870 ( -2.242 0.000 -0.472) 2.291 31.879 ( -3.080 0.000 -1.143) 3.286 32.132 ( 5.477 0.000 3.186) 6.336 32.154 ( 5.405 0.000 1.303) 5.560 52.009 ( 4.251 0.000 13.752) 14.394 52.255 ( 0.865 0.000 -9.018) 9.059 53.689 ( -12.250 0.000 5.596) 13.467 53.800 ( -9.026 0.000 -5.376) 10.506 ======================= Grid point 152 (51/72) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 21.471 0.000 7.471) 22.734 1.756 ( 19.464 0.000 15.814) 25.079 1.837 ( 12.172 0.000 -4.488) 12.973 2.119 ( -0.195 0.000 -13.646) 13.648 2.409 ( -16.338 0.000 -2.444) 16.520 2.604 ( -20.189 0.000 -18.247) 27.213 2.819 ( -15.094 0.000 1.311) 15.151 2.871 ( -17.712 0.000 -3.090) 17.980 4.082 ( 28.964 0.000 25.619) 38.668 4.294 ( 3.186 0.000 1.673) 3.599 4.325 ( 0.677 0.000 -1.010) 1.216 4.430 ( 6.827 0.000 -8.710) 11.067 4.587 ( 11.728 0.000 14.404) 18.574 4.679 ( 4.240 0.000 1.622) 4.540 4.720 ( 0.836 0.000 -2.176) 2.331 4.802 ( 9.700 0.000 -6.538) 11.698 5.266 ( -3.191 0.000 11.722) 12.148 5.431 ( -15.340 0.000 17.946) 23.609 5.620 ( -0.743 0.000 3.698) 3.772 5.934 ( -14.807 0.000 -5.858) 15.924 6.154 ( 0.304 0.000 -5.076) 5.085 6.303 ( -12.529 0.000 -19.336) 23.041 6.824 ( 0.975 0.000 1.987) 2.213 6.850 ( -1.243 0.000 -0.287) 1.276 6.877 ( 13.520 0.000 -4.052) 14.115 6.903 ( 9.611 0.000 -5.221) 10.937 6.948 ( -0.083 0.000 -0.306) 0.317 6.960 ( -1.029 0.000 -1.181) 1.567 7.268 ( -7.309 0.000 5.369) 9.069 7.349 ( -10.881 0.000 -1.194) 10.946 7.569 ( 0.357 0.000 0.055) 0.362 7.569 ( 0.309 0.000 0.004) 0.309 7.758 ( 5.223 0.000 0.938) 5.307 7.807 ( 2.982 0.000 -3.600) 4.674 8.040 ( -1.060 0.000 4.260) 4.390 8.131 ( -2.150 0.000 -5.018) 5.459 8.138 ( -10.459 0.000 1.607) 10.582 8.196 ( 0.237 0.000 0.286) 0.372 8.205 ( -0.548 0.000 -0.569) 0.790 8.220 ( -11.601 0.000 -5.394) 12.793 9.053 ( 10.909 0.000 13.920) 17.685 9.160 ( -0.593 0.000 9.609) 9.627 9.209 ( 3.502 0.000 1.217) 3.707 9.233 ( 3.417 0.000 -1.165) 3.610 9.290 ( -3.300 0.000 1.249) 3.528 9.315 ( -3.419 0.000 -1.173) 3.614 9.332 ( 9.160 0.000 -7.393) 11.771 9.421 ( 2.807 0.000 -11.638) 11.971 10.335 ( 20.408 0.000 18.851) 27.782 10.604 ( 2.182 0.000 3.611) 4.219 10.965 ( 4.625 0.000 -5.058) 6.854 11.199 ( -12.274 0.000 -16.605) 20.649 11.622 ( -3.315 0.000 6.689) 7.465 11.758 ( -13.239 0.000 -5.655) 14.396 12.481 ( 1.911 0.000 0.723) 2.043 12.562 ( -5.161 0.000 -6.297) 8.142 17.397 ( 0.396 0.000 0.087) 0.406 17.399 ( 0.377 0.000 -0.102) 0.391 17.410 ( -0.288 0.000 0.179) 0.340 17.413 ( -0.450 0.000 -0.164) 0.479 18.010 ( 1.873 0.000 1.913) 2.677 18.033 ( -0.006 0.000 -0.015) 0.016 18.248 ( 1.302 0.000 -0.115) 1.307 18.278 ( -1.311 0.000 -2.625) 2.935 31.837 ( -0.614 0.000 -1.004) 1.177 31.841 ( -0.800 0.000 -1.297) 1.524 32.223 ( 2.430 0.000 3.917) 4.609 32.233 ( 1.573 0.000 3.126) 3.500 52.128 ( 5.948 0.000 10.899) 12.416 52.236 ( -3.115 0.000 1.756) 3.576 53.511 ( -2.111 0.000 0.398) 2.148 53.591 ( -8.160 0.000 -6.636) 10.518 ======================= Grid point 155 (52/72) ======================= q-point: ( 0.00 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 0.000 41.328 14.842) 43.912 1.725 ( 0.000 38.201 -11.256) 39.825 1.747 ( 0.000 11.735 32.615) 34.662 2.338 ( 0.000 8.471 -13.584) 16.009 2.891 ( 0.000 10.517 28.229) 30.124 3.150 ( 0.000 1.661 6.576) 6.782 3.337 ( 0.000 1.547 -8.734) 8.870 3.407 ( 0.000 5.354 -5.784) 7.881 3.846 ( 0.000 20.019 0.025) 20.019 3.923 ( 0.000 14.272 -6.881) 15.845 4.086 ( 0.000 13.268 7.605) 15.293 4.252 ( 0.000 14.540 -8.783) 16.987 4.473 ( 0.000 -1.046 -5.671) 5.767 4.504 ( 0.000 -1.308 -9.924) 10.010 4.840 ( 0.000 21.166 1.136) 21.196 4.881 ( 0.000 23.587 -3.872) 23.903 5.158 ( 0.000 3.277 13.575) 13.964 5.444 ( 0.000 2.502 -16.491) 16.679 5.776 ( 0.000 -1.409 15.977) 16.039 6.060 ( 0.000 -2.529 -12.420) 12.675 6.514 ( 0.000 -3.178 -1.516) 3.521 6.528 ( 0.000 -3.632 -2.629) 4.483 6.823 ( 0.000 -2.454 2.379) 3.418 6.895 ( 0.000 -0.778 -4.390) 4.459 7.010 ( 0.000 4.143 2.696) 4.943 7.050 ( 0.000 4.853 -1.150) 4.987 7.087 ( 0.000 0.471 8.887) 8.900 7.218 ( 0.000 1.204 -1.744) 2.120 7.254 ( 0.000 5.120 1.039) 5.224 7.293 ( 0.000 1.443 -3.971) 4.225 7.488 ( 0.000 -0.450 4.879) 4.900 7.600 ( 0.000 2.012 -5.898) 6.232 7.899 ( 0.000 9.876 1.749) 10.029 7.926 ( 0.000 10.851 -0.985) 10.896 7.977 ( 0.000 0.537 14.312) 14.322 8.194 ( 0.000 -0.655 1.570) 1.702 8.220 ( 0.000 -0.800 -1.007) 1.286 8.291 ( 0.000 -2.376 -14.552) 14.745 8.408 ( 0.000 -4.745 4.018) 6.218 8.409 ( 0.000 -4.758 2.689) 5.465 8.734 ( 0.000 -5.575 15.689) 16.650 9.018 ( 0.000 -5.233 0.849) 5.301 9.066 ( 0.000 -4.594 -7.770) 9.026 9.099 ( 0.000 -6.502 -0.761) 6.547 9.253 ( 0.000 -1.513 4.854) 5.084 9.286 ( 0.000 0.358 2.858) 2.880 9.355 ( 0.000 3.795 1.223) 3.988 9.469 ( 0.000 5.655 -6.520) 8.631 9.711 ( 0.000 15.400 1.167) 15.444 9.904 ( 0.000 19.360 -12.987) 23.312 11.218 ( 0.000 -6.009 21.109) 21.948 11.670 ( 0.000 -7.606 -20.496) 21.862 11.709 ( 0.000 -5.259 -0.833) 5.325 11.764 ( 0.000 -4.142 -4.066) 5.804 12.601 ( 0.000 -6.954 11.016) 13.027 12.812 ( 0.000 -5.803 -9.639) 11.251 17.428 ( 0.000 3.230 0.656) 3.296 17.435 ( 0.000 2.240 0.498) 2.295 17.440 ( 0.000 1.575 -0.418) 1.630 17.462 ( 0.000 6.479 -2.728) 7.030 17.937 ( 0.000 -0.018 1.782) 1.782 17.972 ( 0.000 -0.100 -1.605) 1.608 18.204 ( 0.000 -1.522 4.444) 4.697 18.293 ( 0.000 -1.619 -4.173) 4.476 31.908 ( 0.000 -0.891 1.425) 1.681 31.941 ( 0.000 -1.031 -1.698) 1.987 32.007 ( 0.000 -2.663 1.711) 3.165 32.018 ( 0.000 -3.045 0.505) 3.087 51.932 ( 0.000 -2.691 13.501) 13.767 52.200 ( 0.000 -3.687 -12.132) 12.680 53.552 ( 0.000 -27.807 13.125) 30.749 53.733 ( 0.000 -16.921 -6.311) 18.060 ======================= Grid point 156 (53/72) ======================= q-point: ( 0.20 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 5.558 25.953 23.704) 35.586 1.687 ( 8.791 22.130 22.128) 32.507 1.901 ( 14.461 35.743 -11.448) 40.222 2.245 ( -5.423 11.217 -23.349) 26.465 2.846 ( -15.958 1.320 3.030) 16.296 2.948 ( -15.888 -0.489 -7.700) 17.662 3.440 ( -6.061 12.384 9.434) 16.706 3.459 ( 12.815 10.976 24.348) 29.623 3.557 ( -15.226 17.201 0.550) 22.978 3.962 ( 19.316 7.567 -11.206) 23.579 4.374 ( 10.006 16.402 0.109) 19.214 4.400 ( 9.192 14.669 -2.027) 17.430 4.501 ( 6.246 0.250 -1.694) 6.477 4.586 ( 6.047 1.731 -7.309) 9.643 4.859 ( 0.117 19.443 -1.739) 19.521 4.867 ( 0.328 20.125 -1.746) 20.204 5.249 ( 6.387 2.292 8.524) 10.895 5.418 ( -0.504 2.166 -5.794) 6.207 5.880 ( 3.712 -2.212 6.133) 7.502 6.014 ( -4.357 -3.095 -3.509) 6.393 6.375 ( -18.004 -3.526 8.569) 20.248 6.611 ( 3.994 -3.171 -9.321) 10.625 6.629 ( -6.551 -3.605 1.320) 7.593 6.746 ( -12.687 -3.341 -10.125) 16.573 6.946 ( -0.494 8.877 4.083) 9.784 6.994 ( -1.837 2.954 2.078) 4.052 7.018 ( -3.655 10.703 -2.255) 11.533 7.054 ( -2.905 4.180 -2.808) 5.813 7.331 ( 1.509 0.392 1.190) 1.961 7.371 ( 3.140 0.615 -2.421) 4.013 7.536 ( 2.260 -0.258 3.575) 4.237 7.610 ( -2.036 1.640 -2.847) 3.865 7.843 ( -3.961 4.134 3.672) 6.802 7.902 ( -0.972 8.192 -2.709) 8.683 8.061 ( 0.812 -0.263 9.451) 9.490 8.144 ( -2.934 -2.960 -0.017) 4.168 8.214 ( -1.458 0.040 3.484) 3.777 8.290 ( -3.808 1.966 1.876) 4.678 8.372 ( -6.696 -1.716 -1.508) 7.075 8.440 ( -1.460 -2.417 -9.939) 10.333 8.693 ( 6.325 -5.621 13.619) 16.034 8.989 ( 2.854 -6.424 -12.177) 14.060 9.088 ( 2.797 -4.906 6.245) 8.420 9.161 ( 5.994 -3.740 -0.375) 7.075 9.253 ( 2.535 5.188 0.428) 5.790 9.285 ( 0.346 2.897 -2.511) 3.849 9.442 ( 1.887 5.187 2.009) 5.874 9.493 ( 0.281 7.671 -2.621) 8.111 9.904 ( 17.897 8.196 12.207) 23.162 10.232 ( 22.479 5.966 -16.745) 28.658 11.083 ( -10.022 -3.887 17.801) 20.794 11.442 ( -13.010 -5.110 -15.410) 20.804 11.689 ( -3.151 -4.800 5.890) 8.226 11.875 ( 0.718 -6.277 -12.693) 14.179 12.482 ( -7.878 -6.265 9.982) 14.176 12.668 ( -9.896 -5.650 -8.380) 14.145 17.426 ( -0.102 3.071 0.518) 3.116 17.433 ( -0.184 1.914 0.344) 1.954 17.439 ( -0.140 1.941 -0.382) 1.983 17.449 ( -0.816 5.098 -1.511) 5.380 17.961 ( 1.959 -0.115 2.139) 2.903 18.005 ( 2.018 -0.227 -1.944) 2.811 18.210 ( 0.615 -1.548 3.176) 3.586 18.285 ( -0.746 -1.616 -3.792) 4.189 31.863 ( -2.147 -0.682 -0.510) 2.309 31.870 ( -2.904 -0.819 -1.059) 3.198 32.097 ( 5.099 -3.245 2.754) 6.642 32.114 ( 5.090 -3.630 1.422) 6.412 51.978 ( 3.933 -3.055 13.225) 14.132 52.214 ( 0.583 -4.048 -8.526) 9.456 53.446 ( -7.142 -21.907 11.527) 25.764 53.638 ( -7.741 -15.459 -7.801) 18.967 ======================= Grid point 157 (54/72) ======================= q-point: ( 0.40 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 17.489 9.698 17.681) 26.693 2.075 ( 15.502 20.363 9.590) 27.331 2.200 ( 5.829 27.698 -10.774) 30.286 2.273 ( 6.635 24.854 -6.170) 26.454 2.390 ( -14.224 2.242 -5.540) 15.429 2.564 ( -17.689 1.729 -15.929) 23.867 3.014 ( -14.174 16.240 3.394) 21.821 3.123 ( -18.801 19.451 -6.463) 27.813 4.144 ( 27.954 7.438 21.587) 36.093 4.370 ( 11.263 4.718 0.088) 12.212 4.451 ( -0.875 9.583 3.002) 10.081 4.550 ( -2.629 12.605 -6.368) 14.365 4.664 ( 13.380 10.264 8.893) 19.064 4.800 ( 9.124 2.790 -4.296) 10.464 4.868 ( 2.778 17.108 1.279) 17.379 4.905 ( 0.938 16.479 -2.070) 16.635 5.278 ( -2.942 1.352 11.893) 12.326 5.418 ( -12.293 -0.802 15.403) 19.723 5.671 ( -2.064 5.634 4.949) 7.778 5.903 ( -11.522 -2.211 -4.903) 12.716 6.136 ( 1.405 -1.472 -4.805) 5.218 6.299 ( -13.198 0.197 -17.859) 22.208 6.742 ( 7.040 -5.209 0.341) 8.765 6.800 ( 7.878 -4.343 -6.200) 10.925 6.882 ( -5.099 -3.204 2.393) 6.480 6.942 ( -4.668 0.682 -2.842) 5.507 7.034 ( 3.721 10.252 -0.828) 10.938 7.051 ( 2.033 8.732 -2.380) 9.276 7.347 ( -0.487 6.718 3.061) 7.399 7.408 ( -2.641 5.729 -2.060) 6.636 7.478 ( -3.646 -4.569 1.694) 6.086 7.503 ( -3.848 -3.010 -0.344) 4.897 7.855 ( 5.929 4.483 2.961) 8.001 7.929 ( 2.779 7.913 -4.100) 9.336 8.038 ( -1.631 -0.065 3.643) 3.992 8.110 ( -0.270 -0.647 -2.194) 2.303 8.130 ( -5.790 0.500 -0.966) 5.891 8.152 ( -8.326 -1.387 -2.168) 8.715 8.243 ( -1.723 2.707 0.113) 3.211 8.282 ( -5.692 3.630 -3.570) 7.637 8.945 ( 10.128 -7.623 11.813) 17.328 9.057 ( -0.542 -6.068 5.688) 8.335 9.191 ( 5.154 -5.397 -1.974) 7.720 9.258 ( -0.244 -5.405 -4.785) 7.223 9.327 ( 3.953 6.629 1.114) 7.798 9.350 ( 3.970 2.849 -0.108) 4.888 9.441 ( 0.170 8.763 -1.156) 8.840 9.482 ( -1.291 6.630 -5.279) 8.573 10.348 ( 19.214 1.830 17.678) 26.174 10.601 ( 2.135 -0.061 3.395) 4.011 10.947 ( 4.488 -1.398 -5.011) 6.870 11.167 ( -11.391 -2.966 -15.904) 19.786 11.576 ( -3.373 -4.264 6.202) 8.248 11.705 ( -12.704 -4.949 -5.552) 14.721 12.412 ( 1.630 -6.775 1.091) 7.053 12.493 ( -5.501 -6.643 -6.142) 10.588 17.426 ( 0.066 2.468 0.332) 2.491 17.429 ( -0.175 1.919 0.270) 1.946 17.435 ( -0.104 2.765 -0.428) 2.800 17.437 ( -0.279 3.119 -0.498) 3.171 18.007 ( 1.805 -0.294 1.892) 2.631 18.029 ( -0.023 -0.359 0.033) 0.361 18.232 ( 1.298 -1.575 -0.044) 2.042 18.262 ( -1.304 -1.596 -2.557) 3.284 31.831 ( -0.604 -0.605 -0.976) 1.298 31.834 ( -0.780 -0.619 -1.258) 1.605 32.183 ( 2.268 -3.814 3.498) 5.650 32.190 ( 1.625 -3.978 2.899) 5.183 52.088 ( 5.545 -3.893 10.518) 12.511 52.191 ( -3.096 -4.436 1.945) 5.749 53.354 ( 0.204 -14.812 1.527) 14.892 53.452 ( -7.711 -13.404 -7.137) 17.031 ======================= Grid point 160 (55/72) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.000 21.705 21.727) 30.711 2.084 ( 0.000 21.868 22.112) 31.099 2.473 ( 0.000 33.369 -6.969) 34.089 2.655 ( 0.000 20.827 -22.609) 30.739 3.189 ( 0.000 4.245 1.113) 4.388 3.243 ( 0.000 19.844 2.539) 20.006 3.531 ( 0.000 25.093 16.845) 30.223 3.756 ( 0.000 27.663 1.796) 27.721 4.209 ( 0.000 11.911 -3.233) 12.342 4.241 ( 0.000 18.142 3.032) 18.394 4.365 ( 0.000 10.017 2.642) 10.359 4.442 ( 0.000 4.166 -7.491) 8.572 4.564 ( 0.000 12.045 -13.539) 18.122 4.619 ( 0.000 15.965 -8.624) 18.146 5.272 ( 0.000 9.005 13.850) 16.520 5.359 ( 0.000 26.704 4.582) 27.094 5.438 ( 0.000 26.035 -3.069) 26.215 5.555 ( 0.000 12.468 -15.729) 20.071 5.819 ( 0.000 8.203 11.626) 14.228 6.029 ( 0.000 1.084 -8.920) 8.986 6.483 ( 0.000 -0.154 -1.530) 1.538 6.490 ( 0.000 0.056 -1.875) 1.876 6.746 ( 0.000 -3.574 2.689) 4.473 6.840 ( 0.000 -3.836 -6.472) 7.524 7.007 ( 0.000 -2.018 4.738) 5.150 7.052 ( 0.000 -4.535 1.072) 4.660 7.163 ( 0.000 2.632 3.805) 4.627 7.223 ( 0.000 -2.922 -1.676) 3.369 7.394 ( 0.000 10.519 -0.504) 10.531 7.403 ( 0.000 8.837 -1.849) 9.028 7.604 ( 0.000 9.769 3.404) 10.345 7.679 ( 0.000 7.699 -3.564) 8.484 7.877 ( 0.000 -2.455 10.457) 10.742 8.063 ( 0.000 0.867 -2.967) 3.091 8.133 ( 0.000 -5.480 2.588) 6.060 8.162 ( 0.000 -5.372 -1.286) 5.524 8.182 ( 0.000 9.835 3.590) 10.469 8.240 ( 0.000 -2.600 -2.050) 3.311 8.336 ( 0.000 -1.367 1.220) 1.832 8.353 ( 0.000 0.296 -3.175) 3.189 8.610 ( 0.000 -6.693 13.773) 15.313 8.897 ( 0.000 -7.663 -6.941) 10.339 8.971 ( 0.000 -3.320 -4.177) 5.336 9.006 ( 0.000 -1.623 -0.923) 1.867 9.217 ( 0.000 -2.351 4.361) 4.954 9.270 ( 0.000 -1.807 -0.680) 1.930 9.498 ( 0.000 7.911 2.960) 8.447 9.573 ( 0.000 3.667 -2.711) 4.560 10.064 ( 0.000 19.516 3.828) 19.888 10.241 ( 0.000 14.834 -10.993) 18.463 11.066 ( 0.000 -8.624 17.566) 19.569 11.455 ( 0.000 -13.112 -19.808) 23.755 11.575 ( 0.000 -8.293 2.174) 8.574 11.644 ( 0.000 -7.853 -4.467) 9.035 12.422 ( 0.000 -10.516 12.296) 16.180 12.669 ( 0.000 -8.375 -12.077) 14.697 17.471 ( 0.000 2.361 0.440) 2.402 17.481 ( 0.000 2.444 -0.495) 2.493 17.531 ( 0.000 5.691 1.996) 6.031 17.598 ( 0.000 6.427 -4.981) 8.131 17.937 ( 0.000 -0.024 1.638) 1.638 17.969 ( 0.000 -0.191 -1.506) 1.518 18.164 ( 0.000 -2.419 4.342) 4.971 18.249 ( 0.000 -2.771 -3.905) 4.788 31.885 ( 0.000 -1.329 1.257) 1.829 31.914 ( 0.000 -1.571 -1.509) 2.178 31.945 ( 0.000 -3.156 1.137) 3.355 31.956 ( 0.000 -2.918 -0.031) 2.918 51.859 ( 0.000 -4.527 12.003) 12.828 52.099 ( 0.000 -6.330 -10.934) 12.634 52.964 ( 0.000 -28.879 22.871) 36.839 53.307 ( 0.000 -24.498 -12.150) 27.346 ======================= Grid point 161 (56/72) ======================= q-point: ( 0.20 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -2.398 23.724 24.816) 34.415 2.181 ( 8.070 18.877 18.026) 27.321 2.588 ( 6.466 25.511 -13.545) 29.599 2.620 ( 1.125 24.864 -19.802) 31.805 3.027 ( -12.483 12.104 -2.147) 17.520 3.067 ( -12.519 18.937 -5.530) 23.365 3.721 ( -3.947 16.989 11.160) 20.706 3.844 ( 3.906 26.812 9.310) 28.650 3.922 ( -2.173 20.154 9.890) 22.555 4.225 ( 8.921 16.327 -3.653) 18.960 4.503 ( 6.730 1.463 -3.758) 7.846 4.582 ( 3.587 7.759 -9.589) 12.846 4.748 ( 15.242 17.833 1.803) 23.528 4.822 ( 14.271 18.174 -4.294) 23.503 5.246 ( -3.239 10.711 8.419) 14.003 5.322 ( -0.327 20.924 -0.810) 20.943 5.434 ( -1.005 20.824 0.605) 20.857 5.534 ( -2.045 12.837 -7.279) 14.898 5.873 ( 2.404 3.850 5.953) 7.486 6.016 ( -1.080 5.113 -6.774) 8.555 6.350 ( -15.239 1.923 10.192) 18.434 6.565 ( -7.439 -1.892 0.155) 7.678 6.571 ( 5.076 -1.597 -6.005) 8.024 6.683 ( -9.232 -2.286 -10.712) 14.324 6.931 ( -6.230 -4.137 6.672) 10.022 7.064 ( -3.363 -2.514 -5.627) 7.021 7.168 ( 2.076 7.221 2.332) 7.866 7.204 ( 0.436 3.867 -0.871) 3.987 7.410 ( 0.650 7.114 -0.038) 7.144 7.426 ( 0.441 7.416 -1.253) 7.534 7.619 ( 1.583 7.493 2.812) 8.158 7.678 ( -1.891 6.450 -1.925) 6.992 7.832 ( -3.175 -2.188 7.968) 8.852 7.949 ( -3.125 -2.853 -3.474) 5.475 8.131 ( -3.103 2.510 2.745) 4.844 8.161 ( -2.064 1.388 -0.194) 2.494 8.196 ( 2.690 0.524 4.305) 5.103 8.297 ( -3.266 -3.472 -2.325) 5.304 8.328 ( 1.046 0.122 1.478) 1.815 8.421 ( 1.627 0.545 -7.015) 7.222 8.586 ( 3.472 -4.165 12.895) 13.989 8.877 ( 2.197 -6.283 -14.203) 15.685 8.977 ( 0.737 -4.496 6.714) 8.114 9.065 ( 3.780 -4.769 -1.847) 6.359 9.301 ( 4.626 -0.880 1.086) 4.832 9.325 ( 4.625 -0.171 -0.778) 4.693 9.540 ( 2.768 4.716 3.525) 6.506 9.596 ( 1.105 2.194 -0.935) 2.628 10.155 ( 8.865 16.180 8.131) 20.162 10.388 ( 12.180 9.297 -11.958) 19.437 10.989 ( -5.618 -4.981 14.010) 15.895 11.304 ( -9.794 -8.361 -14.900) 19.693 11.558 ( -2.394 -8.210 5.352) 10.089 11.712 ( 1.167 -9.711 -10.036) 14.013 12.317 ( -7.447 -9.913 10.405) 16.187 12.526 ( -10.681 -8.336 -10.269) 17.001 17.472 ( 0.144 2.547 0.428) 2.586 17.482 ( 0.120 2.681 -0.494) 2.729 17.520 ( -0.839 5.209 1.468) 5.476 17.565 ( -2.276 5.881 -3.146) 7.047 17.958 ( 1.739 -0.201 1.998) 2.656 17.998 ( 1.763 -0.436 -1.725) 2.504 18.169 ( 0.565 -2.458 3.174) 4.054 18.241 ( -0.717 -2.742 -3.539) 4.534 31.846 ( -1.906 -0.932 -0.562) 2.196 31.850 ( -2.440 -1.127 -0.829) 2.813 32.022 ( 4.039 -3.928 1.886) 5.941 32.033 ( 4.110 -4.158 1.031) 5.937 51.895 ( 3.095 -5.130 11.750) 13.190 52.103 ( -0.132 -6.924 -7.141) 9.948 52.953 ( -0.301 -25.570 16.672) 30.527 53.244 ( -5.310 -22.960 -11.640) 26.285 ======================= Grid point 162 (57/72) ======================= q-point: ( 0.40 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 10.461 19.990 18.362) 29.089 2.337 ( -1.146 12.806 13.211) 18.435 2.517 ( -2.780 13.474 -14.864) 20.254 2.678 ( -8.730 13.837 -16.604) 23.310 2.885 ( 6.091 30.968 2.307) 31.645 3.009 ( 9.014 36.929 -6.779) 38.613 3.354 ( -13.509 16.448 6.115) 22.145 3.539 ( -18.515 21.578 -9.957) 30.126 4.415 ( 19.869 20.232 13.746) 31.513 4.520 ( 14.311 11.135 3.531) 18.474 4.587 ( 0.331 5.556 4.780) 7.337 4.723 ( 5.559 5.394 -7.810) 10.999 4.995 ( 7.332 19.066 2.730) 20.609 5.038 ( 1.380 19.951 -1.285) 20.040 5.252 ( 6.349 14.359 7.702) 17.487 5.319 ( -1.995 16.348 2.147) 16.609 5.355 ( -4.436 17.634 4.045) 18.628 5.441 ( -8.820 4.455 7.342) 12.310 5.841 ( -1.909 9.573 7.521) 12.323 5.931 ( -8.501 8.981 1.220) 12.426 6.128 ( 3.947 2.048 -6.419) 7.809 6.332 ( -12.505 3.273 -15.209) 19.960 6.639 ( 3.602 -4.802 0.588) 6.031 6.683 ( 3.280 -6.903 -3.088) 8.243 6.823 ( -2.147 -1.571 -1.545) 3.077 6.921 ( -7.994 -2.033 -8.619) 11.931 7.217 ( 1.399 4.473 1.281) 4.858 7.227 ( 0.479 4.041 0.543) 4.106 7.425 ( 1.083 6.222 0.433) 6.330 7.432 ( 0.832 6.580 -0.133) 6.633 7.601 ( -2.591 9.856 0.370) 10.197 7.609 ( -2.351 9.851 -0.755) 10.156 7.861 ( 5.279 -2.031 4.782) 7.407 7.943 ( -0.761 -4.068 -2.189) 4.682 8.044 ( -2.749 -0.523 0.234) 2.808 8.077 ( -4.563 -2.532 -2.318) 5.710 8.222 ( 0.583 7.479 0.892) 7.554 8.241 ( -0.725 7.276 -0.687) 7.344 8.294 ( -1.381 2.501 0.315) 2.875 8.350 ( -5.010 3.519 -4.475) 7.583 8.782 ( 10.355 -8.603 12.097) 18.099 8.943 ( -3.477 -5.847 7.903) 10.428 9.022 ( 6.314 -10.904 -8.365) 15.124 9.110 ( -0.886 -8.585 -6.117) 10.579 9.398 ( 4.079 1.483 0.836) 4.420 9.419 ( 2.605 2.366 -1.302) 3.752 9.571 ( 0.339 2.854 2.029) 3.519 9.592 ( -1.382 1.895 0.075) 2.347 10.435 ( 14.105 7.311 13.224) 20.671 10.616 ( 1.876 2.006 3.085) 4.130 10.932 ( 4.305 0.362 -4.530) 6.260 11.098 ( -8.386 -3.574 -13.066) 15.931 11.475 ( -2.297 -5.313 5.302) 7.849 11.591 ( -10.445 -5.841 -5.486) 13.165 12.229 ( 0.692 -11.345 1.848) 11.516 12.317 ( -6.956 -10.741 -6.285) 14.257 17.478 ( 0.321 3.038 0.368) 3.077 17.484 ( -0.094 3.264 -0.132) 3.268 17.506 ( -0.069 4.344 0.276) 4.353 17.522 ( -1.417 4.770 -1.181) 5.114 17.998 ( 1.606 -0.537 1.812) 2.480 18.019 ( -0.066 -0.673 0.159) 0.694 18.190 ( 1.251 -2.538 0.061) 2.830 18.219 ( -1.246 -2.649 -2.360) 3.760 31.816 ( -0.567 -0.787 -0.882) 1.311 31.819 ( -0.727 -0.807 -1.137) 1.572 32.091 ( 1.890 -4.943 2.584) 5.889 32.097 ( 1.437 -5.017 2.138) 5.639 51.983 ( 4.499 -6.496 9.450) 12.319 52.071 ( -2.978 -7.430 2.377) 8.350 52.986 ( 3.643 -21.008 2.560) 21.474 53.105 ( -6.589 -20.558 -7.908) 22.991 ======================= Grid point 165 (58/72) ======================= q-point: ( 0.00 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 0.000 18.427 20.856) 27.831 2.569 ( 0.000 25.966 8.739) 27.397 3.006 ( 0.000 21.891 -5.389) 22.545 3.060 ( 0.000 20.417 -13.299) 24.366 3.353 ( 0.000 12.621 5.984) 13.968 3.536 ( 0.000 13.417 -8.620) 15.948 4.214 ( 0.000 20.661 16.058) 26.167 4.243 ( 0.000 11.493 3.124) 11.910 4.422 ( 0.000 23.728 -5.298) 24.312 4.531 ( 0.000 11.489 3.878) 12.126 4.585 ( 0.000 19.708 -6.244) 20.674 4.593 ( 0.000 10.053 -2.634) 10.393 4.929 ( 0.000 16.467 -2.420) 16.643 4.968 ( 0.000 26.275 -10.518) 28.302 5.476 ( 0.000 10.189 14.162) 17.446 5.714 ( 0.000 11.755 -8.268) 14.372 5.721 ( 0.000 11.131 6.792) 13.039 5.866 ( 0.000 6.485 -7.222) 9.706 6.130 ( 0.000 15.878 4.219) 16.429 6.206 ( 0.000 11.737 -4.398) 12.534 6.499 ( 0.000 1.920 0.568) 2.002 6.546 ( 0.000 4.710 -3.150) 5.666 6.730 ( 0.000 2.348 1.128) 2.604 6.785 ( 0.000 -0.574 -4.463) 4.500 6.955 ( 0.000 -1.920 4.010) 4.446 7.006 ( 0.000 2.658 -0.696) 2.747 7.154 ( 0.000 0.098 1.160) 1.164 7.192 ( 0.000 2.720 -1.847) 3.288 7.577 ( 0.000 6.122 0.617) 6.153 7.579 ( 0.000 7.982 -0.623) 8.007 7.743 ( 0.000 3.022 6.317) 7.002 7.851 ( 0.000 6.092 -2.194) 6.475 7.926 ( 0.000 6.493 2.947) 7.131 8.012 ( 0.000 -3.427 -2.555) 4.275 8.035 ( 0.000 -1.117 1.717) 2.048 8.069 ( 0.000 -1.298 -3.912) 4.122 8.206 ( 0.000 -0.992 8.168) 8.228 8.264 ( 0.000 -0.459 4.970) 4.991 8.344 ( 0.000 -2.536 -1.764) 3.089 8.359 ( 0.000 1.879 -4.923) 5.269 8.482 ( 0.000 -5.398 9.699) 11.100 8.716 ( 0.000 -9.924 -10.874) 14.721 8.978 ( 0.000 3.782 1.639) 4.122 9.023 ( 0.000 1.068 -1.003) 1.465 9.147 ( 0.000 -5.037 4.403) 6.690 9.238 ( 0.000 -0.098 -4.354) 4.356 9.596 ( 0.000 -0.623 2.038) 2.131 9.606 ( 0.000 2.856 0.253) 2.867 10.455 ( 0.000 19.430 1.232) 19.469 10.524 ( 0.000 14.651 -4.464) 15.316 10.904 ( 0.000 -7.318 11.894) 13.965 11.185 ( 0.000 -13.657 -14.344) 19.806 11.395 ( 0.000 -9.501 1.849) 9.679 11.464 ( 0.000 -10.074 -4.446) 11.012 12.204 ( 0.000 -11.291 13.723) 17.771 12.484 ( 0.000 -10.514 -13.755) 17.313 17.521 ( 0.000 2.661 0.467) 2.702 17.532 ( 0.000 2.668 -0.565) 2.727 17.642 ( 0.000 5.251 2.143) 5.672 17.704 ( 0.000 4.292 -4.080) 5.922 17.936 ( 0.000 -0.012 1.402) 1.402 17.965 ( 0.000 -0.266 -1.334) 1.360 18.113 ( 0.000 -2.647 3.903) 4.716 18.188 ( 0.000 -3.280 -3.410) 4.731 31.859 ( 0.000 -1.271 1.017) 1.628 31.883 ( 0.000 -1.521 -1.278) 1.987 31.893 ( 0.000 -1.968 0.958) 2.188 31.910 ( 0.000 -1.677 -0.814) 1.864 51.762 ( 0.000 -5.173 9.846) 11.122 51.960 ( 0.000 -7.462 -9.158) 11.813 52.456 ( 0.000 -22.466 21.290) 30.952 52.816 ( 0.000 -24.370 -14.101) 28.155 ======================= Grid point 166 (59/72) ======================= q-point: ( 0.20 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 4.186 21.029 20.426) 29.614 2.543 ( 0.063 24.221 12.064) 27.059 2.945 ( -4.633 17.470 -8.703) 20.060 3.091 ( 0.895 20.301 -18.412) 27.422 3.315 ( -1.289 17.846 7.836) 19.533 3.493 ( -1.638 18.830 -8.343) 20.661 4.016 ( -17.346 10.878 9.291) 22.484 4.220 ( -9.675 12.335 -9.825) 18.501 4.437 ( 10.782 10.731 4.242) 15.793 4.558 ( 5.113 5.051 -4.121) 8.284 4.631 ( 13.224 39.333 12.929) 43.464 4.948 ( 4.268 27.553 -10.855) 29.920 5.009 ( 12.735 8.800 6.709) 16.871 5.125 ( 16.026 11.654 -3.501) 20.123 5.439 ( -4.609 10.033 9.543) 14.594 5.585 ( -2.268 10.663 -5.284) 12.115 5.778 ( -1.794 11.321 0.345) 11.467 5.812 ( -4.931 10.869 -3.223) 12.362 6.100 ( -1.210 14.003 7.432) 15.899 6.231 ( 1.434 10.296 -5.938) 11.972 6.438 ( -6.557 2.732 5.848) 9.201 6.566 ( 0.002 4.507 -1.557) 4.768 6.634 ( -7.475 10.028 -2.643) 12.784 6.682 ( -5.932 3.830 -7.639) 10.402 6.860 ( -4.174 -1.349 5.237) 6.831 7.003 ( -2.570 -2.109 -7.732) 8.416 7.207 ( 2.935 0.615 2.270) 3.761 7.235 ( 1.991 2.528 -0.123) 3.220 7.586 ( 2.213 5.997 1.534) 6.573 7.620 ( -0.647 9.504 -1.184) 9.599 7.709 ( 0.709 3.869 4.242) 5.785 7.791 ( -2.479 2.943 -2.697) 4.699 7.904 ( -2.144 7.456 1.419) 7.887 7.931 ( -4.193 3.903 -0.904) 5.799 8.078 ( 0.789 -4.521 2.747) 5.349 8.124 ( -1.986 -3.255 1.201) 3.998 8.199 ( 4.615 -4.077 1.689) 6.386 8.226 ( -2.588 -1.477 0.425) 3.010 8.343 ( 2.720 0.127 2.169) 3.481 8.423 ( 2.826 -1.004 -4.651) 5.534 8.548 ( 3.415 -0.660 7.615) 8.372 8.715 ( 0.698 -8.528 -7.239) 11.208 8.954 ( -2.069 1.401 1.275) 2.805 9.016 ( -1.134 0.196 -2.473) 2.728 9.229 ( 6.677 -5.768 3.589) 9.526 9.292 ( 4.823 -2.519 -2.657) 6.055 9.583 ( -1.319 -1.842 2.103) 3.091 9.598 ( -0.966 0.468 0.359) 1.132 10.494 ( 3.735 17.126 3.669) 17.909 10.589 ( 5.281 10.637 -4.014) 12.535 10.907 ( 0.658 -2.886 8.110) 8.633 11.135 ( -4.093 -8.298 -12.257) 15.357 11.380 ( -0.388 -9.313 5.158) 10.653 11.510 ( 2.323 -10.357 -7.635) 13.075 12.109 ( -7.487 -10.949 11.386) 17.481 12.346 ( -11.159 -9.909 -12.041) 19.176 17.527 ( 0.509 2.890 0.473) 2.972 17.538 ( 0.543 2.914 -0.617) 3.028 17.623 ( -1.441 5.002 1.665) 5.466 17.668 ( -2.621 4.432 -2.790) 5.856 17.954 ( 1.407 -0.247 1.747) 2.256 17.988 ( 1.378 -0.602 -1.378) 2.040 18.118 ( 0.502 -2.682 2.874) 3.963 18.181 ( -0.633 -3.220 -3.084) 4.503 31.830 ( -1.528 -0.770 -0.499) 1.782 31.830 ( -1.922 -0.722 -0.547) 2.124 31.954 ( 2.758 -2.787 0.889) 4.021 31.960 ( 2.931 -3.092 0.560) 4.297 51.784 ( 2.011 -5.828 9.621) 11.427 51.952 ( -0.993 -8.111 -5.099) 9.632 52.485 ( 2.648 -21.425 14.763) 26.154 52.778 ( -3.305 -23.351 -12.696) 26.784 ======================= Grid point 167 (60/72) ======================= q-point: ( 0.40 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 4.215 26.077 15.913) 30.839 2.642 ( 1.368 18.014 17.818) 25.374 2.861 ( 0.658 20.126 -10.153) 22.551 3.001 ( -7.943 18.462 -14.134) 24.571 3.391 ( 7.624 20.956 4.790) 22.809 3.586 ( 10.893 18.428 -12.010) 24.545 3.644 ( -14.899 15.166 8.066) 22.738 3.909 ( -16.179 14.409 -15.713) 26.763 4.657 ( 6.383 5.194 3.372) 8.894 4.680 ( 3.795 3.871 1.181) 5.549 4.973 ( 8.087 27.260 3.357) 28.632 4.985 ( 5.361 22.017 2.884) 22.843 5.285 ( 10.797 5.490 7.790) 14.402 5.334 ( 1.628 13.029 4.972) 14.040 5.454 ( 2.132 9.218 -0.119) 9.462 5.511 ( -8.401 10.583 1.295) 13.575 5.706 ( 2.797 18.677 4.917) 19.515 5.812 ( 5.337 20.608 -4.543) 21.768 6.074 ( -2.063 12.437 10.849) 16.632 6.184 ( -9.408 14.876 10.119) 20.302 6.275 ( 0.982 7.449 -8.633) 11.445 6.413 ( -11.111 6.393 -5.450) 13.930 6.580 ( -0.096 1.573 -3.519) 3.856 6.595 ( -1.246 -1.213 -7.410) 7.611 6.828 ( 0.868 1.892 -3.569) 4.132 6.899 ( -5.330 0.475 -9.126) 10.579 7.246 ( 0.835 1.925 1.511) 2.586 7.255 ( 0.007 2.715 0.765) 2.820 7.615 ( 1.814 7.597 1.511) 7.955 7.641 ( 0.730 9.496 -0.897) 9.566 7.722 ( 0.071 1.815 1.588) 2.412 7.753 ( -2.618 3.673 -1.080) 4.638 7.878 ( 1.001 4.425 0.986) 4.643 7.894 ( 0.912 3.138 -0.604) 3.323 8.033 ( -1.792 0.342 0.608) 1.923 8.049 ( -3.166 0.060 -0.659) 3.235 8.268 ( 2.881 -2.239 2.856) 4.633 8.310 ( 1.314 -2.653 -0.727) 3.049 8.361 ( 1.746 2.717 1.776) 3.686 8.426 ( -2.320 2.657 -4.182) 5.471 8.641 ( 5.733 -4.390 7.948) 10.739 8.745 ( -0.754 -11.711 1.582) 11.841 8.904 ( -0.352 -0.870 -3.108) 3.246 8.965 ( -3.523 -4.359 -5.194) 7.642 9.385 ( 6.581 -3.418 2.219) 7.740 9.424 ( 5.547 -1.879 -1.798) 6.126 9.529 ( -3.253 -5.782 2.959) 7.264 9.555 ( -3.133 -3.605 0.336) 4.788 10.615 ( 6.227 9.776 6.889) 13.483 10.685 ( 1.265 4.854 2.981) 5.835 10.951 ( 3.334 0.500 -2.878) 4.433 11.035 ( -4.366 -2.925 -7.861) 9.456 11.395 ( 2.684 -2.170 4.358) 5.559 11.499 ( -4.248 -3.238 -5.043) 7.345 11.981 ( -1.264 -13.410 2.687) 13.734 12.088 ( -10.010 -12.017 -7.368) 17.289 17.543 ( 0.846 3.450 0.399) 3.575 17.552 ( 0.391 3.522 -0.476) 3.576 17.594 ( -0.634 4.366 0.663) 4.461 17.613 ( -2.016 4.286 -1.164) 4.878 17.986 ( 1.296 -0.692 1.637) 2.199 18.003 ( -0.108 -0.894 0.309) 0.952 18.136 ( 1.120 -2.817 0.080) 3.033 18.162 ( -1.091 -3.042 -2.048) 3.826 31.803 ( -0.499 -0.440 -0.725) 0.984 31.806 ( -0.636 -0.477 -0.921) 1.217 32.003 ( 1.348 -3.826 1.570) 4.350 32.006 ( 1.074 -3.949 1.304) 4.295 51.844 ( 3.148 -7.321 7.870) 11.200 51.911 ( -2.668 -8.440 2.762) 9.273 52.570 ( 4.822 -20.414 1.865) 21.059 52.682 ( -5.087 -21.373 -7.818) 23.320 ======================= Grid point 170 (61/72) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 0.000 19.303 16.118) 25.148 3.046 ( 0.000 20.745 -4.270) 21.180 3.404 ( 0.000 19.910 -0.573) 19.919 3.466 ( 0.000 20.381 -6.849) 21.501 3.677 ( 0.000 19.391 10.521) 22.061 3.802 ( 0.000 12.998 0.532) 13.009 4.332 ( 0.000 2.348 -5.804) 6.261 4.363 ( 0.000 6.178 -9.841) 11.619 4.718 ( 0.000 6.352 4.195) 7.612 4.721 ( 0.000 8.482 5.623) 10.176 4.883 ( 0.000 7.425 -4.283) 8.571 4.907 ( 0.000 10.814 -4.512) 11.718 5.445 ( 0.000 29.505 9.541) 31.009 5.577 ( 0.000 30.017 -4.423) 30.341 5.627 ( 0.000 8.403 14.620) 16.862 5.868 ( 0.000 2.464 -1.651) 2.966 5.882 ( 0.000 4.976 0.238) 4.982 5.974 ( 0.000 5.215 -12.461) 13.509 6.264 ( 0.000 1.351 2.296) 2.664 6.299 ( 0.000 2.682 -1.069) 2.887 6.510 ( 0.000 -5.843 3.160) 6.643 6.553 ( 0.000 2.638 1.609) 3.090 6.708 ( 0.000 -7.215 1.560) 7.382 6.742 ( 0.000 -3.208 -2.753) 4.227 6.979 ( 0.000 -3.602 -1.155) 3.783 7.014 ( 0.000 1.820 -4.941) 5.265 7.412 ( 0.000 19.713 3.779) 20.072 7.522 ( 0.000 26.754 -5.243) 27.263 7.658 ( 0.000 4.140 1.984) 4.591 7.694 ( 0.000 5.357 -1.350) 5.525 7.758 ( 0.000 0.165 4.822) 4.825 7.864 ( 0.000 -1.284 -3.516) 3.743 8.001 ( 0.000 1.038 -0.217) 1.061 8.007 ( 0.000 3.206 -0.133) 3.209 8.138 ( 0.000 5.602 2.303) 6.057 8.142 ( 0.000 7.266 0.698) 7.299 8.181 ( 0.000 -1.707 6.702) 6.916 8.251 ( 0.000 0.530 2.686) 2.738 8.303 ( 0.000 1.580 1.563) 2.223 8.366 ( 0.000 -0.706 -6.660) 6.698 8.422 ( 0.000 -1.189 3.385) 3.588 8.543 ( 0.000 -6.303 -6.952) 9.384 8.938 ( 0.000 -9.328 1.525) 9.452 8.951 ( 0.000 -10.513 0.238) 10.516 9.142 ( 0.000 7.703 7.876) 11.017 9.326 ( 0.000 7.806 -9.328) 12.164 9.600 ( 0.000 2.289 3.524) 4.202 9.643 ( 0.000 2.303 -0.919) 2.480 10.718 ( 0.000 -1.195 7.023) 7.124 10.818 ( 0.000 13.390 -1.816) 13.512 10.869 ( 0.000 11.484 -1.387) 11.567 10.936 ( 0.000 -10.150 -7.538) 12.643 11.219 ( 0.000 -7.849 0.870) 7.897 11.264 ( 0.000 -9.711 -3.236) 10.236 11.978 ( 0.000 -11.670 13.183) 17.606 12.246 ( 0.000 -13.766 -13.020) 18.948 17.573 ( 0.000 2.439 0.423) 2.475 17.582 ( 0.000 2.361 -0.540) 2.422 17.733 ( 0.000 3.916 1.430) 4.169 17.771 ( 0.000 2.609 -2.315) 3.488 17.936 ( 0.000 0.018 1.093) 1.094 17.959 ( 0.000 -0.314 -1.083) 1.128 18.063 ( 0.000 -2.353 3.185) 3.960 18.123 ( 0.000 -3.200 -2.708) 4.192 31.837 ( 0.000 -0.877 0.799) 1.186 31.856 ( 0.000 -1.106 -1.057) 1.530 31.869 ( 0.000 -0.550 0.867) 1.027 31.888 ( 0.000 -0.625 -1.035) 1.210 51.663 ( 0.000 -4.673 7.406) 8.758 51.814 ( 0.000 -7.153 -7.046) 10.040 52.074 ( 0.000 -16.375 16.068) 22.942 52.368 ( 0.000 -20.717 -12.365) 24.126 ======================= Grid point 171 (62/72) ======================= q-point: ( 0.20 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 4.486 18.370 16.308) 24.970 3.049 ( 0.745 22.880 1.688) 22.955 3.335 ( -3.749 22.028 -1.080) 22.370 3.460 ( -1.608 17.578 -11.808) 21.237 3.696 ( 1.278 19.311 9.437) 21.531 3.813 ( 1.301 14.860 -2.052) 15.057 4.157 ( -14.319 4.855 5.905) 16.232 4.373 ( -4.646 6.151 -14.916) 16.790 4.602 ( 4.361 6.972 1.231) 8.315 4.696 ( -1.518 7.510 -7.324) 10.599 5.082 ( 9.861 4.391 5.848) 12.276 5.171 ( 17.209 3.120 -3.338) 17.805 5.429 ( -1.819 20.200 8.495) 21.989 5.535 ( -5.305 19.241 -1.423) 20.009 5.627 ( 1.879 16.999 10.176) 19.901 5.811 ( -0.306 13.208 -6.248) 14.615 5.897 ( 1.804 3.296 5.883) 6.980 6.026 ( 1.702 6.655 -5.552) 8.833 6.272 ( -1.581 2.819 2.887) 4.334 6.285 ( 1.168 1.861 0.563) 2.268 6.501 ( -1.846 5.479 2.764) 6.409 6.553 ( 1.545 -3.360 -0.283) 3.709 6.708 ( -0.435 -3.033 -0.145) 3.067 6.787 ( 2.317 -1.469 -5.429) 6.083 6.958 ( -2.580 5.318 0.806) 5.965 7.028 ( 0.789 2.951 -6.273) 6.977 7.346 ( -5.272 13.933 3.112) 15.218 7.433 ( -7.097 17.412 -4.376) 19.305 7.663 ( 0.846 5.109 2.896) 5.934 7.713 ( 1.328 1.454 -1.260) 2.338 7.792 ( 1.383 1.488 1.613) 2.594 7.841 ( -2.470 1.783 -2.251) 3.787 7.981 ( -0.318 -1.297 2.331) 2.686 8.022 ( -1.605 1.516 -1.205) 2.516 8.049 ( -1.143 3.866 3.328) 5.228 8.117 ( -3.601 4.271 -1.762) 5.858 8.168 ( 0.326 1.352 3.147) 3.440 8.194 ( -0.302 -0.611 1.261) 1.433 8.353 ( 2.218 2.967 0.384) 3.724 8.384 ( 2.735 -0.112 -2.441) 3.667 8.531 ( 4.595 -0.988 2.448) 5.299 8.595 ( 2.423 -3.464 -3.770) 5.664 8.966 ( 1.196 -5.358 1.243) 5.629 8.983 ( 1.489 -6.356 -0.320) 6.536 9.136 ( 1.554 1.471 6.926) 7.249 9.285 ( -1.977 3.446 -7.155) 8.184 9.569 ( -2.996 1.480 2.855) 4.395 9.615 ( -2.535 2.696 -1.473) 3.983 10.732 ( 1.147 1.421 4.880) 5.210 10.793 ( -0.004 10.855 -0.808) 10.885 10.904 ( 1.635 2.606 0.325) 3.094 11.009 ( 2.552 -1.901 -8.288) 8.877 11.213 ( 2.763 -6.730 4.589) 8.601 11.319 ( 4.519 -8.484 -5.683) 11.167 11.891 ( -7.342 -11.001 11.358) 17.434 12.129 ( -9.999 -12.326 -11.869) 19.819 17.583 ( 0.914 2.679 0.432) 2.864 17.593 ( 0.951 2.591 -0.591) 2.822 17.712 ( -1.689 3.903 1.168) 4.410 17.741 ( -2.312 2.985 -1.675) 4.131 17.949 ( 1.005 -0.247 1.384) 1.728 17.975 ( 0.933 -0.679 -0.970) 1.508 18.067 ( 0.412 -2.419 2.321) 3.378 18.117 ( -0.516 -3.140 -2.446) 4.014 31.819 ( -1.088 -0.264 -0.166) 1.132 31.822 ( -1.371 -0.107 -0.490) 1.460 31.911 ( 1.949 -1.733 0.427) 2.643 31.914 ( 1.677 -1.560 0.102) 2.293 51.674 ( 0.989 -5.200 7.195) 8.933 51.794 ( -1.648 -7.603 -2.791) 8.266 52.113 ( 3.206 -16.276 10.082) 19.412 52.346 ( -1.975 -20.095 -10.933) 22.962 ======================= Grid point 172 (63/72) ======================= q-point: ( 0.40 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 6.479 18.508 17.001) 25.953 3.079 ( 0.820 24.130 12.174) 27.040 3.286 ( -0.074 22.793 -2.985) 22.988 3.371 ( -6.438 18.443 -5.881) 20.400 3.738 ( 3.560 12.459 1.873) 13.093 3.834 ( -2.633 12.879 -4.577) 13.920 3.948 ( 0.433 13.804 -2.850) 14.102 4.128 ( -12.898 10.154 -17.282) 23.835 4.738 ( 5.132 3.697 0.043) 6.325 4.758 ( 2.973 3.914 -1.834) 5.247 5.246 ( 4.504 5.247 8.458) 10.925 5.350 ( -5.080 4.100 -0.484) 6.546 5.429 ( 0.455 8.652 4.860) 9.934 5.434 ( 3.060 2.277 2.287) 4.447 5.728 ( 5.034 18.614 5.479) 20.047 5.804 ( -1.861 14.529 -0.631) 14.661 6.026 ( 10.008 11.144 4.362) 15.600 6.096 ( 4.980 5.273 -2.535) 7.683 6.241 ( -1.446 -2.193 5.295) 5.910 6.282 ( -2.802 4.987 2.475) 6.233 6.473 ( 1.367 16.015 0.336) 16.077 6.575 ( -2.600 4.052 -8.394) 9.677 6.680 ( 0.370 8.998 3.501) 9.663 6.791 ( -5.766 16.843 -1.258) 17.847 6.864 ( -0.555 0.848 -4.273) 4.391 6.954 ( -6.714 8.096 -8.663) 13.626 7.289 ( 0.680 0.002 1.154) 1.339 7.316 ( -2.288 1.110 -1.038) 2.747 7.693 ( 1.191 2.011 2.647) 3.531 7.716 ( -1.064 0.463 1.097) 1.597 7.760 ( -1.605 0.707 -0.830) 1.941 7.778 ( -2.396 2.577 -3.113) 4.699 8.011 ( 2.604 6.897 2.659) 7.837 8.038 ( 2.748 3.008 0.334) 4.088 8.061 ( -0.148 0.257 -1.032) 1.073 8.080 ( -0.406 5.516 -1.941) 5.861 8.186 ( 0.964 -3.478 3.390) 4.952 8.212 ( 0.081 -4.484 1.075) 4.612 8.381 ( 1.787 2.924 1.151) 3.615 8.422 ( -0.369 2.012 -2.559) 3.276 8.600 ( 2.011 -0.609 1.481) 2.571 8.619 ( 0.147 -1.822 -0.605) 1.926 8.935 ( -2.066 1.998 -0.198) 2.881 8.953 ( -3.131 0.143 -1.350) 3.412 9.263 ( 7.492 -6.464 4.038) 10.688 9.320 ( 3.905 -5.384 -1.002) 6.726 9.481 ( -3.746 0.999 1.349) 4.105 9.527 ( -5.328 1.780 -2.338) 6.084 10.773 ( 2.419 5.248 3.395) 6.702 10.807 ( 0.075 7.308 1.304) 7.424 10.927 ( 0.915 -2.499 -0.441) 2.697 10.976 ( -3.330 -3.097 -3.443) 5.704 11.376 ( 9.333 -1.340 3.071) 9.916 11.462 ( 6.106 -0.751 -4.257) 7.482 11.713 ( -5.487 -13.304 4.367) 15.039 11.856 ( -13.233 -11.196 -8.828) 19.452 17.610 ( 1.362 3.237 0.331) 3.528 17.619 ( 0.994 3.170 -0.579) 3.373 17.674 ( -1.246 3.578 0.672) 3.848 17.688 ( -2.120 3.259 -0.754) 3.960 17.972 ( 0.929 -0.723 1.342) 1.785 17.985 ( -0.126 -0.948 0.395) 1.035 18.082 ( 0.896 -2.654 0.046) 2.802 18.102 ( -0.867 -2.949 -1.627) 3.478 31.801 ( -0.397 0.206 -0.546) 0.706 31.802 ( -0.489 0.167 -0.651) 0.831 31.942 ( 0.830 -2.355 0.799) 2.622 31.943 ( 0.756 -2.449 0.742) 2.668 51.705 ( 1.834 -6.436 5.985) 8.978 51.750 ( -2.148 -7.512 2.817) 8.306 52.198 ( 4.167 -17.031 0.589) 17.543 52.284 ( -3.511 -18.597 -6.628) 20.052 ======================= Grid point 175 (64/72) ======================= q-point: ( 0.00 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( 0.000 16.793 9.478) 19.283 3.367 ( 0.000 12.343 -6.998) 14.189 3.788 ( 0.000 17.592 2.549) 17.776 3.845 ( 0.000 17.590 -1.387) 17.645 4.024 ( 0.000 9.170 7.003) 11.538 4.081 ( 0.000 19.675 5.979) 20.564 4.404 ( 0.000 6.557 -3.896) 7.627 4.537 ( 0.000 11.027 -12.279) 16.503 4.809 ( 0.000 3.031 3.484) 4.618 4.873 ( 0.000 4.679 9.689) 10.760 4.941 ( 0.000 2.434 -7.988) 8.350 5.056 ( 0.000 6.872 -6.624) 9.545 5.536 ( 0.000 -5.027 16.121) 16.887 5.773 ( 0.000 -4.072 -0.869) 4.164 5.828 ( 0.000 -4.408 -2.656) 5.146 5.856 ( 0.000 -10.209 -5.722) 11.703 6.105 ( 0.000 12.997 2.732) 13.281 6.127 ( 0.000 9.225 -2.580) 9.579 6.321 ( 0.000 6.732 5.048) 8.414 6.413 ( 0.000 -0.072 7.544) 7.544 6.450 ( 0.000 7.187 -6.797) 9.892 6.553 ( 0.000 -6.372 4.847) 8.006 6.570 ( 0.000 -1.114 -0.163) 1.126 6.611 ( 0.000 -8.075 -4.898) 9.444 6.997 ( 0.000 7.050 -0.928) 7.111 7.067 ( 0.000 5.245 -6.630) 8.454 7.596 ( 0.000 2.238 3.729) 4.349 7.665 ( 0.000 0.666 -2.394) 2.485 7.763 ( 0.000 0.821 3.037) 3.146 7.812 ( 0.000 -1.655 -1.396) 2.166 7.921 ( 0.000 6.144 2.734) 6.725 7.973 ( 0.000 5.029 -1.282) 5.190 8.036 ( 0.000 8.057 4.525) 9.241 8.141 ( 0.000 15.686 -5.901) 16.759 8.173 ( 0.000 2.289 3.769) 4.410 8.222 ( 0.000 0.978 0.758) 1.237 8.291 ( 0.000 6.088 0.327) 6.097 8.308 ( 0.000 4.080 -1.946) 4.520 8.382 ( 0.000 3.361 -1.462) 3.665 8.393 ( 0.000 5.402 -0.960) 5.487 8.426 ( 0.000 3.588 3.578) 5.067 8.497 ( 0.000 1.460 -2.557) 2.945 8.710 ( 0.000 -12.078 0.966) 12.116 8.724 ( 0.000 -10.738 -0.443) 10.747 9.308 ( 0.000 7.942 7.957) 11.242 9.461 ( 0.000 4.342 -6.118) 7.502 9.725 ( 0.000 11.230 0.850) 11.262 9.755 ( 0.000 10.112 -2.435) 10.401 10.631 ( 0.000 -4.519 4.335) 6.262 10.725 ( 0.000 -8.148 -4.484) 9.300 11.017 ( 0.000 -1.990 0.671) 2.100 11.051 ( 0.000 -4.190 -2.698) 4.983 11.147 ( 0.000 5.167 0.438) 5.185 11.169 ( 0.000 8.005 -1.644) 8.172 11.751 ( 0.000 -10.647 8.758) 13.787 11.940 ( 0.000 -16.945 -9.596) 19.473 17.616 ( 0.000 1.877 0.326) 1.905 17.623 ( 0.000 1.738 -0.427) 1.790 17.795 ( 0.000 2.392 0.580) 2.462 17.810 ( 0.000 1.483 -0.963) 1.768 17.937 ( 0.000 0.066 0.739) 0.742 17.953 ( 0.000 -0.321 -0.759) 0.824 18.023 ( 0.000 -1.636 2.293) 2.817 18.065 ( 0.000 -2.635 -1.833) 3.210 31.825 ( 0.000 -0.307 0.587) 0.662 31.840 ( 0.000 -0.618 -0.761) 0.980 31.867 ( 0.000 0.199 0.640) 0.670 31.882 ( 0.000 -0.096 -0.831) 0.837 51.584 ( 0.000 -3.169 4.937) 5.866 51.685 ( 0.000 -5.701 -4.776) 7.437 51.808 ( 0.000 -10.521 10.497) 14.862 52.008 ( 0.000 -15.517 -8.753) 17.816 ======================= Grid point 176 (65/72) ======================= q-point: ( 0.20 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 3.231 16.077 11.218) 19.869 3.410 ( 3.350 13.708 -4.912) 14.942 3.746 ( -3.073 16.742 1.749) 17.112 3.791 ( -3.272 15.083 -2.457) 15.629 3.997 ( -2.374 12.244 10.827) 16.516 4.147 ( 3.629 17.450 -3.276) 18.122 4.267 ( -9.710 8.816 7.126) 14.926 4.542 ( -3.030 11.374 -16.382) 20.172 4.728 ( 1.899 5.960 0.261) 6.261 4.821 ( -3.253 4.947 -8.066) 10.006 5.116 ( 9.905 -0.544 4.316) 10.818 5.199 ( 8.070 1.653 -3.055) 8.785 5.504 ( -2.195 -2.843 12.622) 13.123 5.672 ( -6.548 -1.362 -2.417) 7.111 5.837 ( 5.004 -4.138 4.786) 8.067 5.969 ( 4.411 -1.626 -5.929) 7.567 6.091 ( -0.617 8.619 3.554) 9.343 6.137 ( -0.627 8.785 -1.085) 8.874 6.237 ( -4.326 0.210 5.978) 7.382 6.386 ( -2.547 1.273 -6.329) 6.940 6.498 ( 4.059 -1.674 9.185) 10.181 6.586 ( 3.617 -2.169 3.245) 5.321 6.638 ( 4.043 -1.197 -0.337) 4.230 6.706 ( 6.784 -3.064 -8.358) 11.192 7.049 ( 4.492 5.939 -1.126) 7.531 7.097 ( 2.367 6.162 -5.412) 8.536 7.564 ( -4.871 5.185 3.423) 7.894 7.641 ( -6.591 1.902 -3.258) 7.594 7.737 ( -6.341 1.413 4.216) 7.744 7.786 ( -5.063 2.609 -0.084) 5.696 7.821 ( -3.021 2.669 -0.316) 4.043 7.860 ( -2.963 0.217 -2.915) 4.162 8.020 ( -2.963 8.544 2.109) 9.286 8.068 ( -2.194 7.243 -2.268) 7.900 8.141 ( -0.668 3.287 1.609) 3.720 8.179 ( -1.226 0.958 -0.792) 1.746 8.193 ( -2.300 4.378 1.796) 5.261 8.239 ( -0.927 4.329 -1.527) 4.683 8.472 ( 2.720 6.992 2.879) 8.036 8.509 ( 5.417 -0.961 1.482) 5.698 8.533 ( 5.775 8.128 -0.365) 9.978 8.577 ( 2.929 4.306 -2.327) 5.704 8.772 ( 4.851 -11.204 1.664) 12.322 8.799 ( 5.831 -9.150 -1.194) 10.916 9.262 ( -2.822 7.855 6.136) 10.359 9.389 ( -4.667 5.297 -5.829) 9.155 9.660 ( -4.809 8.396 3.649) 10.341 9.743 ( -2.914 10.209 -4.431) 11.505 10.695 ( 5.185 -3.020 4.295) 7.379 10.780 ( 4.225 -5.637 -3.686) 7.950 10.996 ( -1.795 -1.158 0.485) 2.190 11.016 ( -2.834 -0.892 -1.758) 3.452 11.184 ( 3.327 3.922 0.896) 5.221 11.224 ( 5.342 0.815 -2.935) 6.149 11.683 ( -5.883 -9.436 7.827) 13.598 11.858 ( -7.119 -14.905 -9.104) 18.860 17.630 ( 1.305 2.092 0.328) 2.487 17.639 ( 1.317 1.937 -0.452) 2.385 17.775 ( -1.628 2.548 0.518) 3.068 17.788 ( -1.825 1.864 -0.731) 2.709 17.944 ( 0.608 -0.167 0.945) 1.136 17.962 ( 0.558 -0.585 -0.628) 1.024 18.024 ( 0.193 -1.825 1.687) 2.493 18.060 ( -0.442 -2.629 -1.665) 3.142 31.819 ( -0.450 0.223 0.109) 0.513 31.825 ( -0.793 0.318 -0.501) 0.991 31.886 ( 1.131 -0.840 0.434) 1.474 31.892 ( 0.766 -0.721 -0.265) 1.085 51.587 ( 0.304 -3.424 4.756) 5.868 51.662 ( -1.682 -5.515 -0.972) 5.847 51.842 ( 2.548 -11.163 5.633) 12.760 51.995 ( -1.158 -15.193 -7.687) 17.067 ======================= Grid point 177 (66/72) ======================= q-point: ( 0.40 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( 6.547 14.223 13.361) 20.584 3.455 ( -1.617 13.559 5.691) 14.793 3.686 ( -0.887 14.089 1.322) 14.178 3.728 ( -3.127 14.596 -2.942) 15.214 3.949 ( 0.804 14.651 4.745) 15.421 4.052 ( -6.934 10.253 -1.225) 12.438 4.268 ( 4.585 18.338 -5.479) 19.681 4.390 ( -7.235 16.157 -15.357) 23.436 4.812 ( 3.502 3.775 -0.924) 5.231 4.834 ( 1.391 3.856 -3.000) 5.079 5.259 ( 3.358 -4.112 2.399) 5.826 5.294 ( 0.040 -5.493 -0.765) 5.546 5.488 ( 1.764 2.829 8.740) 9.355 5.561 ( -3.877 4.620 2.210) 6.423 5.971 ( 4.348 3.150 2.617) 5.973 6.017 ( -0.628 6.493 -0.045) 6.523 6.101 ( 1.247 -1.467 -0.327) 1.953 6.131 ( 0.019 1.353 -1.161) 1.783 6.192 ( 3.499 0.107 7.310) 8.105 6.321 ( -4.542 -1.007 -4.283) 6.324 6.608 ( 6.324 -4.942 8.619) 11.778 6.677 ( 2.027 0.165 3.921) 4.417 6.733 ( 4.893 -0.947 -3.261) 5.956 6.819 ( 1.407 -4.326 -8.251) 9.422 7.142 ( 2.018 12.523 -0.734) 12.706 7.166 ( 4.878 4.593 -3.080) 7.374 7.301 ( -12.867 4.985 1.160) 13.848 7.352 ( -12.255 7.727 -2.999) 14.795 7.695 ( 0.921 0.485 1.191) 1.582 7.730 ( 0.190 -0.450 -1.386) 1.469 7.762 ( -2.746 1.164 -0.252) 2.993 7.806 ( -3.950 -1.782 -3.717) 5.709 8.020 ( 3.213 2.743 2.527) 4.923 8.064 ( 0.347 3.127 -1.685) 3.569 8.149 ( 0.746 4.821 1.636) 5.145 8.172 ( -0.759 3.893 0.908) 4.069 8.199 ( 1.691 6.583 1.659) 6.996 8.232 ( -0.650 6.045 -0.229) 6.085 8.496 ( 1.482 3.476 1.896) 4.227 8.542 ( -1.740 1.446 -2.291) 3.220 8.640 ( 3.527 6.995 1.281) 7.938 8.652 ( 2.638 7.234 0.732) 7.734 8.845 ( 1.183 -9.685 0.817) 9.792 8.868 ( -0.460 -7.565 -1.549) 7.736 9.272 ( 4.408 6.633 3.728) 8.794 9.342 ( 0.097 6.461 -2.721) 7.011 9.545 ( -3.516 5.338 2.733) 6.952 9.617 ( -7.398 6.828 -3.944) 10.812 10.818 ( 5.243 -1.009 2.944) 6.097 10.868 ( 2.745 -1.848 -1.851) 3.791 10.938 ( -3.091 1.560 0.738) 3.540 10.952 ( -2.606 4.563 -0.653) 5.295 11.304 ( 7.534 -5.548 3.050) 9.841 11.390 ( 7.893 -9.466 -4.747) 13.207 11.522 ( -6.814 -3.684 4.454) 8.935 11.653 ( -10.691 -9.362 -7.753) 16.188 17.668 ( 1.859 2.596 0.226) 3.201 17.675 ( 1.635 2.455 -0.472) 2.987 17.734 ( -1.760 2.486 0.441) 3.078 17.742 ( -2.085 2.180 -0.354) 3.038 17.959 ( 0.603 -0.536 0.958) 1.253 17.968 ( -0.109 -0.708 0.327) 0.787 18.033 ( 0.577 -2.260 0.067) 2.334 18.047 ( -0.668 -2.545 -1.119) 2.860 31.811 ( -0.181 0.778 -0.316) 0.859 31.812 ( -0.315 0.818 -0.454) 0.987 31.905 ( 0.517 -1.497 0.467) 1.651 31.907 ( 0.379 -1.431 0.307) 1.512 51.599 ( 0.868 -4.090 4.007) 5.791 51.625 ( -1.492 -4.887 2.321) 5.612 51.903 ( 2.789 -12.717 -0.183) 13.021 51.959 ( -2.161 -14.223 -4.693) 15.133 ======================= Grid point 180 (67/72) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( 0.000 10.301 2.680) 10.643 3.547 ( 0.000 5.796 -4.610) 7.406 4.060 ( 0.000 9.716 4.574) 10.738 4.135 ( 0.000 9.399 -1.051) 9.457 4.172 ( 0.000 7.690 11.053) 13.465 4.322 ( 0.000 4.998 -1.974) 5.374 4.681 ( 0.000 19.456 1.807) 19.540 4.704 ( 0.000 2.978 1.089) 3.171 4.824 ( 0.000 -5.312 0.907) 5.389 4.909 ( 0.000 9.620 -10.249) 14.057 5.108 ( 0.000 11.110 1.835) 11.260 5.216 ( 0.000 8.707 -4.231) 9.681 5.392 ( 0.000 -8.484 9.495) 12.733 5.579 ( 0.000 -15.638 -3.890) 16.115 5.663 ( 0.000 -6.433 0.092) 6.433 5.679 ( 0.000 -9.619 -1.324) 9.710 6.137 ( 0.000 -3.402 1.076) 3.568 6.165 ( 0.000 -3.227 -2.059) 3.828 6.332 ( 0.000 -4.510 1.489) 4.750 6.366 ( 0.000 -4.534 0.582) 4.571 6.468 ( 0.000 0.428 4.206) 4.228 6.532 ( 0.000 -0.219 -0.061) 0.227 6.554 ( 0.000 0.551 0.704) 0.894 6.612 ( 0.000 2.263 -2.818) 3.614 7.205 ( 0.000 9.981 -2.615) 10.318 7.214 ( 0.000 7.528 -3.071) 8.130 7.610 ( 0.000 -1.183 2.417) 2.691 7.653 ( 0.000 -2.762 -1.865) 3.333 7.811 ( 0.000 5.564 2.357) 6.043 7.819 ( 0.000 4.973 0.803) 5.037 7.966 ( 0.000 1.552 1.658) 2.271 8.008 ( 0.000 1.067 -2.760) 2.959 8.173 ( 0.000 2.647 3.089) 4.068 8.205 ( 0.000 -0.242 -0.314) 0.397 8.262 ( 0.000 0.415 2.712) 2.743 8.297 ( 0.000 -2.410 -1.098) 2.648 8.340 ( 0.000 5.874 3.395) 6.784 8.435 ( 0.000 6.349 -0.738) 6.391 8.442 ( 0.000 2.485 -3.794) 4.536 8.446 ( 0.000 1.620 -0.217) 1.635 8.522 ( 0.000 -3.404 1.812) 3.857 8.560 ( 0.000 -5.289 -1.678) 5.549 8.572 ( 0.000 1.921 -0.464) 1.977 8.580 ( 0.000 5.896 -1.155) 6.008 9.433 ( 0.000 4.645 6.477) 7.970 9.501 ( 0.000 0.549 0.024) 0.550 10.022 ( 0.000 15.311 -2.699) 15.547 10.037 ( 0.000 18.101 -4.018) 18.541 10.567 ( 0.000 -1.683 2.445) 2.968 10.608 ( 0.000 -3.730 -1.401) 3.984 10.900 ( 0.000 -8.193 -0.174) 8.195 10.918 ( 0.000 -5.839 -1.587) 6.051 11.217 ( 0.000 -0.460 4.854) 4.876 11.320 ( 0.000 2.392 -5.269) 5.787 11.604 ( 0.000 -3.534 0.052) 3.534 11.623 ( 0.000 -11.891 -1.821) 12.029 17.645 ( 0.000 1.089 0.189) 1.106 17.650 ( 0.000 0.888 -0.240) 0.920 17.828 ( 0.000 1.026 0.027) 1.026 17.831 ( 0.000 0.685 -0.325) 0.758 17.939 ( 0.000 0.122 0.371) 0.391 17.947 ( 0.000 -0.276 -0.383) 0.473 18.000 ( 0.000 -0.607 1.301) 1.435 18.022 ( 0.000 -1.693 -0.819) 1.880 31.823 ( 0.000 0.055 0.311) 0.315 31.831 ( 0.000 -0.312 -0.398) 0.506 31.873 ( 0.000 0.364 0.316) 0.482 31.881 ( 0.000 -0.023 -0.461) 0.462 51.543 ( 0.000 -0.877 2.463) 2.615 51.594 ( 0.000 -3.491 -2.399) 4.235 51.660 ( 0.000 -4.402 5.253) 6.853 51.761 ( 0.000 -9.449 -4.399) 10.423 ======================= Grid point 181 (68/72) ======================= q-point: ( 0.20 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( 2.302 9.920 4.804) 11.260 3.592 ( 3.430 4.830 -4.587) 7.492 3.953 ( -7.880 5.783 6.474) 11.724 4.008 ( -7.616 5.943 0.742) 9.688 4.235 ( 3.908 12.439 8.572) 15.604 4.401 ( 3.715 10.280 -6.848) 12.898 4.575 ( -4.775 15.998 6.606) 17.955 4.742 ( 0.245 6.119 -8.174) 10.213 4.821 ( 0.472 -0.037 0.421) 0.634 4.919 ( 0.317 9.277 -8.075) 12.304 5.115 ( 0.354 1.735 4.172) 4.532 5.235 ( -0.879 1.045 -5.604) 5.768 5.432 ( 4.405 -2.854 10.931) 12.126 5.574 ( 2.588 -6.500 -1.017) 7.070 5.728 ( 6.478 -6.050 2.807) 9.297 5.826 ( 9.163 -9.931 -5.922) 14.753 6.130 ( -0.605 -3.071 1.454) 3.451 6.145 ( -1.506 -1.529 -0.066) 2.147 6.297 ( -4.343 0.031 2.607) 5.065 6.327 ( -1.762 -4.650 0.797) 5.036 6.460 ( 0.561 -1.044 4.174) 4.339 6.544 ( 0.479 1.219 -2.841) 3.129 6.592 ( 3.383 -4.419 2.296) 6.020 6.665 ( 2.856 -2.816 -2.513) 4.733 7.183 ( -0.389 7.361 -0.037) 7.371 7.255 ( 1.666 6.557 -5.886) 8.967 7.574 ( -4.257 -2.977 1.906) 5.533 7.614 ( -5.729 -4.050 -1.174) 7.114 7.769 ( -2.532 3.189 2.387) 4.720 7.809 ( -2.061 4.272 -1.677) 5.031 7.876 ( -5.852 1.918 0.383) 6.170 7.914 ( -7.069 2.788 -2.181) 7.906 8.144 ( -3.850 1.779 2.702) 5.029 8.165 ( -3.051 1.520 0.844) 3.512 8.204 ( 0.635 1.673 -0.834) 1.975 8.214 ( -1.682 2.203 -2.205) 3.542 8.360 ( 3.181 11.957 1.879) 12.515 8.393 ( 1.570 9.570 -0.609) 9.717 8.502 ( 3.916 0.804 2.620) 4.780 8.516 ( 1.195 0.494 0.462) 1.374 8.556 ( 2.425 -4.598 1.694) 5.467 8.596 ( 3.757 -5.900 -1.060) 7.074 8.689 ( 6.089 3.617 1.620) 7.265 8.740 ( 7.383 0.252 -2.931) 7.947 9.397 ( -1.908 5.397 4.794) 7.467 9.462 ( -2.146 2.000 -1.395) 3.248 9.894 ( -9.002 13.622 1.733) 16.420 9.983 ( -7.084 11.993 -6.269) 15.275 10.650 ( 6.435 -1.102 2.473) 6.981 10.689 ( 6.620 -3.055 -1.280) 7.402 10.924 ( 1.565 -3.778 0.283) 4.099 10.946 ( 2.978 -4.294 -1.581) 5.460 11.206 ( -0.991 -2.382 3.952) 4.719 11.294 ( -2.177 1.352 -4.620) 5.284 11.554 ( -4.147 -4.041 0.099) 5.792 11.580 ( -3.736 -9.886 -2.404) 10.838 17.664 ( 1.608 1.225 0.188) 2.030 17.668 ( 1.605 1.018 -0.246) 1.917 17.812 ( -1.417 1.189 0.071) 1.851 17.815 ( -1.413 0.921 -0.259) 1.706 17.943 ( 0.371 0.058 0.496) 0.622 17.953 ( 0.439 -0.342 -0.416) 0.695 17.997 ( -0.257 -0.893 1.081) 1.426 18.016 ( -0.490 -1.766 -0.778) 1.991 31.826 ( 0.192 0.420 0.191) 0.499 31.832 ( 0.055 0.268 -0.388) 0.475 31.875 ( 0.188 -0.246 0.331) 0.453 31.882 ( 0.042 -0.412 -0.302) 0.512 51.544 ( 0.156 -0.760 2.422) 2.543 51.584 ( -0.760 -2.259 -0.701) 2.484 51.672 ( 0.947 -5.991 3.041) 6.785 51.751 ( -0.829 -9.441 -3.903) 10.249 ======================= Grid point 182 (69/72) ======================= q-point: ( 0.40 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( 4.541 8.921 7.422) 12.462 3.648 ( -0.446 6.672 1.798) 6.924 3.803 ( -2.704 0.807 2.266) 3.619 3.861 ( -5.556 1.148 -1.713) 5.927 4.312 ( 3.052 18.834 6.759) 20.241 4.383 ( -3.548 20.448 1.806) 20.831 4.594 ( 4.638 12.880 -4.290) 14.346 4.691 ( -3.672 11.290 -11.099) 16.252 4.877 ( 3.044 2.300 -0.347) 3.831 4.916 ( -0.509 4.558 -3.503) 5.771 5.108 ( -0.026 -9.372 2.260) 9.641 5.161 ( -4.371 -7.826 -2.296) 9.254 5.566 ( 6.626 5.300 7.284) 11.182 5.645 ( 0.824 4.991 0.151) 5.061 5.930 ( 9.376 -6.786 1.735) 11.704 5.991 ( 4.564 -6.527 -3.767) 8.811 6.097 ( -1.905 0.367 1.934) 2.740 6.118 ( -1.779 -0.379 0.078) 1.821 6.211 ( -0.748 -1.481 4.279) 4.589 6.273 ( -3.824 -4.446 -1.472) 6.047 6.498 ( 3.322 -2.792 6.579) 7.881 6.566 ( -0.615 -5.353 1.471) 5.586 6.644 ( 1.931 -6.815 2.919) 7.661 6.691 ( -0.961 -7.778 -1.326) 7.948 7.199 ( 2.322 3.370 -2.249) 4.670 7.271 ( -0.999 2.946 -7.869) 8.461 7.382 ( -6.854 -0.333 0.667) 6.894 7.443 ( -8.064 -1.858 -4.505) 9.422 7.734 ( -0.279 3.485 1.160) 3.683 7.757 ( -1.982 2.680 -1.020) 3.486 7.798 ( -1.981 3.240 -1.592) 4.117 7.806 ( -1.744 1.623 -2.131) 3.196 8.122 ( 2.028 4.994 2.333) 5.873 8.161 ( -0.332 4.307 -1.346) 4.525 8.208 ( 1.238 1.369 1.632) 2.464 8.231 ( 0.083 1.369 -0.284) 1.400 8.428 ( 2.012 13.555 2.462) 13.923 8.437 ( 1.932 12.765 1.718) 13.025 8.514 ( 0.335 0.180 2.357) 2.387 8.544 ( -0.665 1.380 0.505) 1.613 8.635 ( 3.493 -5.755 2.563) 7.203 8.666 ( 1.151 -6.549 0.405) 6.662 8.780 ( 2.626 2.360 -0.375) 3.551 8.816 ( -0.081 0.271 -3.119) 3.132 9.425 ( 5.237 7.430 2.730) 9.491 9.483 ( 4.121 5.968 -3.122) 7.896 9.673 ( -8.859 7.006 3.480) 11.818 9.756 ( -11.735 5.549 -4.398) 13.705 10.793 ( 5.506 -0.298 2.179) 5.929 10.833 ( 3.625 -0.997 -1.631) 4.098 10.961 ( 2.735 -0.684 2.706) 3.907 11.014 ( 0.764 -0.756 -2.311) 2.549 11.192 ( 0.838 -3.894 1.959) 4.439 11.240 ( -2.517 -1.580 -2.703) 4.017 11.460 ( -2.865 -4.334 -1.003) 5.291 11.481 ( -4.197 -7.672 -2.893) 9.211 17.710 ( 2.344 1.575 0.131) 2.827 17.714 ( 2.264 1.401 -0.252) 2.674 17.771 ( -2.155 1.235 0.170) 2.489 17.774 ( -2.179 1.062 -0.152) 2.429 17.953 ( 0.467 0.020 0.557) 0.727 17.959 ( 0.015 -0.063 0.067) 0.093 17.994 ( 0.128 -1.651 0.216) 1.670 18.003 ( -0.610 -1.884 -0.573) 2.062 31.830 ( 0.167 1.085 -0.080) 1.101 31.832 ( -0.022 1.109 -0.303) 1.149 31.880 ( 0.175 -1.135 0.280) 1.182 31.882 ( -0.025 -1.115 0.038) 1.116 51.551 ( 0.490 -0.621 2.112) 2.255 51.566 ( -0.815 -0.970 1.180) 1.731 51.698 ( 1.319 -8.075 -0.084) 8.183 51.727 ( -1.295 -9.157 -2.444) 9.566 ======================= Grid point 185 (70/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.587 ( 0.000 -1.978 -1.874) 2.725 3.587 ( 0.000 1.978 -1.874) 2.725 4.177 ( 0.000 -2.307 1.660) 2.842 4.177 ( 0.000 2.307 1.660) 2.842 4.330 ( 0.000 -4.507 8.913) 9.988 4.330 ( 0.000 4.507 8.913) 9.988 4.736 ( 0.000 -2.659 -2.530) 3.670 4.736 ( 0.000 2.659 -2.530) 3.670 5.006 ( 0.000 -8.866 -4.409) 9.902 5.006 ( 0.000 8.866 -4.409) 9.902 5.280 ( 0.000 -4.030 2.850) 4.936 5.280 ( 0.000 4.030 2.850) 4.936 5.345 ( 0.000 -1.829 -0.713) 1.963 5.345 ( 0.000 1.829 -0.713) 1.963 5.543 ( 0.000 -2.312 -0.098) 2.314 5.543 ( 0.000 2.312 -0.098) 2.314 6.104 ( 0.000 -1.070 -1.522) 1.861 6.104 ( 0.000 1.070 -1.522) 1.861 6.293 ( 0.000 -1.090 -0.393) 1.159 6.293 ( 0.000 1.090 -0.393) 1.159 6.503 ( 0.000 -2.340 4.426) 5.007 6.503 ( 0.000 2.340 4.426) 5.007 6.595 ( 0.000 -2.578 -2.184) 3.379 6.595 ( 0.000 2.578 -2.184) 3.379 7.300 ( 0.000 -0.422 -1.975) 2.019 7.300 ( 0.000 0.422 -1.975) 2.019 7.599 ( 0.000 -1.383 -0.105) 1.387 7.599 ( 0.000 1.383 -0.105) 1.387 7.904 ( 0.000 -0.829 3.816) 3.905 7.904 ( 0.000 0.829 3.816) 3.905 8.004 ( 0.000 -2.217 -1.776) 2.841 8.004 ( 0.000 2.217 -1.776) 2.841 8.212 ( 0.000 -0.818 0.960) 1.261 8.212 ( 0.000 0.818 0.960) 1.261 8.227 ( 0.000 -2.324 -0.668) 2.418 8.227 ( 0.000 2.324 -0.668) 2.418 8.437 ( 0.000 -2.110 1.140) 2.398 8.437 ( 0.000 2.110 1.140) 2.399 8.457 ( 0.000 -0.670 -1.403) 1.555 8.457 ( 0.000 0.670 -1.403) 1.555 8.534 ( 0.000 -1.722 0.641) 1.838 8.534 ( 0.000 1.722 0.641) 1.838 8.608 ( 0.000 -2.163 -1.459) 2.609 8.608 ( 0.000 2.163 -1.459) 2.609 9.493 ( 0.000 -1.529 4.194) 4.464 9.493 ( 0.000 1.529 4.194) 4.464 10.246 ( 0.000 -2.342 -3.320) 4.062 10.246 ( 0.000 2.342 -3.320) 4.062 10.565 ( 0.000 -1.124 0.860) 1.415 10.565 ( 0.000 1.124 0.860) 1.415 10.812 ( 0.000 -2.348 -2.974) 3.789 10.812 ( 0.000 2.348 -2.974) 3.789 11.230 ( 0.000 -4.671 1.376) 4.869 11.230 ( 0.000 4.671 1.376) 4.869 11.566 ( 0.000 -1.530 -1.165) 1.923 11.566 ( 0.000 1.530 -1.165) 1.923 17.657 ( 0.000 -0.120 -0.009) 0.121 17.657 ( 0.000 0.120 -0.009) 0.121 17.838 ( 0.000 -0.030 -0.169) 0.171 17.838 ( 0.000 0.030 -0.169) 0.171 17.942 ( 0.000 -0.195 0.002) 0.195 17.942 ( 0.000 0.195 0.002) 0.195 17.999 ( 0.000 -0.552 0.253) 0.607 17.999 ( 0.000 0.552 0.253) 0.607 31.826 ( 0.000 -0.192 -0.026) 0.194 31.826 ( 0.000 0.192 -0.026) 0.194 31.879 ( 0.000 -0.204 -0.062) 0.214 31.879 ( 0.000 0.204 -0.062) 0.214 51.548 ( 0.000 -1.263 0.025) 1.263 51.548 ( 0.000 1.263 0.025) 1.263 51.640 ( 0.000 -2.574 0.295) 2.591 51.640 ( 0.000 2.574 0.295) 2.591 ======================= Grid point 187 (71/72) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.611 ( 2.225 -2.629 -0.888) 3.557 3.611 ( 2.225 2.629 -0.888) 3.557 4.032 ( -9.290 -2.143 4.322) 10.468 4.032 ( -9.290 2.143 4.322) 10.468 4.459 ( 8.133 -6.856 4.382) 11.504 4.459 ( 8.133 6.856 4.382) 11.504 4.723 ( -0.658 -2.886 -3.016) 4.226 4.723 ( -0.658 2.886 -3.016) 4.226 4.961 ( -2.877 -9.128 -1.998) 9.777 4.961 ( -2.877 9.128 -1.998) 9.777 5.204 ( -6.396 -6.111 -1.830) 9.033 5.204 ( -6.396 6.111 -1.830) 9.033 5.456 ( 9.644 -5.024 4.027) 11.596 5.456 ( 9.644 5.025 4.027) 11.596 5.667 ( 8.797 -2.695 -1.525) 9.326 5.667 ( 8.797 2.695 -1.525) 9.326 6.108 ( 0.345 -0.974 -0.418) 1.115 6.108 ( 0.345 0.974 -0.418) 1.115 6.273 ( -2.193 -0.547 -0.283) 2.278 6.273 ( -2.193 0.547 -0.283) 2.278 6.501 ( 0.148 -4.085 4.652) 6.193 6.501 ( 0.148 4.085 4.652) 6.193 6.595 ( -0.373 -3.584 -2.214) 4.229 6.595 ( -0.373 3.584 -2.214) 4.229 7.297 ( -0.666 -2.775 -1.733) 3.339 7.297 ( -0.666 2.775 -1.733) 3.339 7.542 ( -5.917 -1.579 -0.270) 6.130 7.542 ( -5.917 1.579 -0.270) 6.130 7.845 ( -3.446 -2.979 2.214) 5.065 7.845 ( -3.446 2.980 2.214) 5.065 7.916 ( -6.467 -2.665 -3.513) 7.828 7.916 ( -6.467 2.666 -3.513) 7.828 8.166 ( -0.844 -0.921 1.488) 1.943 8.166 ( -0.844 0.921 1.488) 1.943 8.226 ( 0.548 -0.763 -1.170) 1.500 8.226 ( 0.548 0.763 -1.170) 1.500 8.466 ( 1.833 -0.063 1.385) 2.298 8.466 ( 1.833 0.063 1.385) 2.298 8.520 ( 2.789 -0.819 1.027) 3.083 8.520 ( 2.789 0.819 1.027) 3.083 8.584 ( 5.171 -1.110 -0.164) 5.291 8.584 ( 5.171 1.110 -0.164) 5.292 8.695 ( 4.916 -1.308 -0.190) 5.091 8.695 ( 4.916 1.308 -0.190) 5.091 9.467 ( -1.034 -1.581 2.520) 3.149 9.467 ( -1.034 1.581 2.520) 3.149 10.091 ( -12.107 -3.320 -2.559) 12.812 10.091 ( -12.107 3.320 -2.559) 12.812 10.654 ( 6.621 -1.083 0.868) 6.765 10.654 ( 6.621 1.083 0.868) 6.765 10.890 ( 5.611 -1.105 -2.089) 6.088 10.890 ( 5.611 1.105 -2.089) 6.088 11.204 ( -1.756 -4.711 0.380) 5.042 11.204 ( -1.756 4.711 0.380) 5.042 11.519 ( -4.198 -1.562 -1.048) 4.601 11.519 ( -4.198 1.562 -1.048) 4.601 17.677 ( 1.727 -0.121 -0.008) 1.731 17.677 ( 1.727 0.121 -0.008) 1.731 17.824 ( -1.278 -0.059 -0.117) 1.285 17.824 ( -1.278 0.059 -0.117) 1.285 17.947 ( 0.427 -0.279 0.002) 0.510 17.947 ( 0.427 0.279 0.002) 0.510 17.993 ( -0.582 -0.529 0.205) 0.813 17.993 ( -0.582 0.529 0.205) 0.813 31.832 ( 0.558 -0.192 -0.018) 0.590 31.832 ( 0.558 0.192 -0.018) 0.590 31.875 ( -0.338 -0.202 -0.049) 0.397 31.875 ( -0.338 0.202 -0.048) 0.397 51.555 ( 0.613 -1.437 0.043) 1.563 51.555 ( 0.613 1.437 0.043) 1.563 51.629 ( -0.948 -2.475 0.261) 2.663 51.629 ( -0.948 2.475 0.261) 2.663 ======================= Grid point 189 (72/72) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.688 ( 4.887 -3.102 1.182) 5.908 3.688 ( 4.887 3.102 1.182) 5.908 3.832 ( -8.206 -2.834 3.257) 9.273 3.832 ( -8.206 2.834 3.257) 9.273 4.629 ( 6.543 -8.558 2.168) 10.988 4.629 ( 6.543 8.558 2.168) 10.988 4.716 ( -1.020 -5.665 -0.921) 5.829 4.716 ( -1.020 5.665 -0.921) 5.829 4.927 ( 1.166 -4.902 -1.661) 5.305 4.927 ( 1.166 4.902 -1.661) 5.305 5.038 ( -7.660 -4.948 -3.415) 9.737 5.038 ( -7.660 4.948 -3.415) 9.738 5.709 ( 11.291 -7.449 2.991) 13.854 5.709 ( 11.291 7.450 2.991) 13.854 5.822 ( 2.748 -7.195 -0.734) 7.737 5.822 ( 2.748 7.195 -0.734) 7.737 6.118 ( 0.886 -1.135 0.929) 1.713 6.118 ( 0.886 1.135 0.929) 1.713 6.187 ( -5.063 -2.107 -0.160) 5.487 6.187 ( -5.063 2.108 -0.160) 5.487 6.519 ( 1.547 -4.235 4.396) 6.297 6.519 ( 1.547 4.235 4.396) 6.297 6.565 ( -2.252 -4.004 1.569) 4.854 6.565 ( -2.252 4.004 1.569) 4.854 7.283 ( 0.699 -3.795 -3.105) 4.953 7.283 ( 0.699 3.795 -3.105) 4.953 7.372 ( -7.291 -3.124 -4.258) 9.003 7.372 ( -7.291 3.124 -4.258) 9.003 7.801 ( -0.628 -1.998 -0.213) 2.105 7.801 ( -0.628 1.998 -0.213) 2.105 7.817 ( -2.280 -1.408 -1.708) 3.178 7.817 ( -2.280 1.408 -1.708) 3.178 8.189 ( 2.268 -1.588 1.744) 3.272 8.189 ( 2.268 1.588 1.744) 3.272 8.231 ( -0.831 -1.088 -0.812) 1.592 8.231 ( -0.831 1.088 -0.812) 1.592 8.516 ( 2.500 -0.959 2.224) 3.481 8.516 ( 2.500 0.959 2.224) 3.481 8.549 ( -0.034 -1.861 2.174) 2.862 8.549 ( -0.034 1.861 2.174) 2.862 8.699 ( 3.924 -2.297 0.047) 4.547 8.699 ( 3.924 2.297 0.047) 4.547 8.748 ( -0.287 -2.719 -0.206) 2.742 8.748 ( -0.287 2.719 -0.206) 2.742 9.526 ( 7.609 -1.962 0.140) 7.859 9.526 ( 7.609 1.962 0.140) 7.859 9.784 ( -14.380 -2.939 -1.115) 14.719 9.784 ( -14.380 2.939 -1.115) 14.719 10.816 ( 7.483 -1.750 0.307) 7.691 10.816 ( 7.483 1.750 0.307) 7.691 10.945 ( -2.748 -2.210 0.246) 3.535 10.945 ( -2.748 2.211 0.246) 3.535 11.229 ( 5.586 -3.692 -1.506) 6.863 11.229 ( 5.586 3.692 -1.506) 6.863 11.389 ( -7.359 -1.799 -1.061) 7.650 11.389 ( -7.359 1.799 -1.061) 7.650 17.727 ( 2.612 -0.108 -0.010) 2.614 17.727 ( 2.612 0.108 -0.010) 2.614 17.783 ( -2.340 -0.084 -0.040) 2.342 17.783 ( -2.340 0.084 -0.040) 2.342 17.960 ( 0.708 -0.398 0.033) 0.813 17.960 ( 0.708 0.398 0.033) 0.813 17.977 ( -0.798 -0.476 0.109) 0.936 17.977 ( -0.798 0.476 0.109) 0.936 31.848 ( 0.788 -0.193 -0.011) 0.811 31.848 ( 0.788 0.193 -0.011) 0.811 31.864 ( -0.652 -0.197 -0.022) 0.681 31.864 ( -0.652 0.197 -0.022) 0.681 51.574 ( 1.151 -1.817 0.097) 2.153 51.574 ( 1.151 1.817 0.097) 2.153 51.603 ( -1.358 -2.202 0.181) 2.593 51.603 ( -1.358 2.202 0.181) 2.593 =================== 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 3/25200 10.0 615.255 1014.032 633.010 0.000 0.000 0.000 3/25200 20.0 320.215 426.312 299.276 0.000 0.000 0.000 3/25200 30.0 131.639 226.950 127.128 0.000 0.000 0.000 3/25200 40.0 65.996 126.363 61.173 0.000 0.000 -0.000 3/25200 50.0 38.739 78.424 34.745 0.000 0.000 0.000 3/25200 60.0 25.718 53.815 22.548 0.000 0.000 0.000 3/25200 70.0 18.717 39.948 16.131 0.000 0.000 0.000 3/25200 80.0 14.560 31.432 12.378 0.000 0.000 0.000 3/25200 90.0 11.884 25.813 9.991 0.000 0.000 0.000 3/25200 100.0 10.045 21.884 8.369 0.000 0.000 0.000 3/25200 110.0 8.714 19.005 7.207 0.000 0.000 0.000 3/25200 120.0 7.710 16.812 6.339 0.000 0.000 0.000 3/25200 130.0 6.926 15.091 5.668 0.000 0.000 0.000 3/25200 140.0 6.298 13.704 5.134 0.000 0.000 0.000 3/25200 150.0 5.782 12.563 4.702 0.000 0.000 0.000 3/25200 160.0 5.352 11.606 4.344 0.000 0.000 0.000 3/25200 170.0 4.986 10.793 4.044 0.000 0.000 0.000 3/25200 180.0 4.673 10.092 3.791 0.000 0.000 0.000 3/25200 190.0 4.400 9.482 3.574 0.000 0.000 0.000 3/25200 200.0 4.161 8.945 3.387 0.000 0.000 0.000 3/25200 210.0 3.950 8.469 3.224 0.000 0.000 0.000 3/25200 220.0 3.763 8.043 3.083 0.000 0.000 0.000 3/25200 230.0 3.595 7.661 2.958 0.000 0.000 0.000 3/25200 240.0 3.444 7.315 2.849 0.000 0.000 0.000 3/25200 250.0 3.307 7.001 2.751 0.000 0.000 0.000 3/25200 260.0 3.182 6.714 2.664 0.000 0.000 0.000 3/25200 270.0 3.068 6.451 2.586 0.000 0.000 0.000 3/25200 280.0 2.964 6.209 2.516 0.000 0.000 0.000 3/25200 290.0 2.868 5.985 2.453 0.000 0.000 0.000 3/25200 300.0 2.779 5.777 2.395 0.000 0.000 0.000 3/25200 310.0 2.696 5.585 2.341 0.000 0.000 0.000 3/25200 320.0 2.619 5.405 2.293 0.000 0.000 0.000 3/25200 330.0 2.547 5.237 2.247 0.000 0.000 0.000 3/25200 340.0 2.480 5.080 2.205 0.000 0.000 0.000 3/25200 350.0 2.417 4.933 2.166 0.000 0.000 0.000 3/25200 360.0 2.358 4.794 2.129 0.000 0.000 0.000 3/25200 370.0 2.302 4.664 2.094 0.000 0.000 0.000 3/25200 380.0 2.249 4.540 2.061 0.000 0.000 0.000 3/25200 390.0 2.199 4.424 2.030 0.000 0.000 0.000 3/25200 400.0 2.151 4.313 2.000 0.000 0.000 0.000 3/25200 410.0 2.106 4.208 1.971 0.000 0.000 0.000 3/25200 420.0 2.063 4.109 1.944 0.000 0.000 0.000 3/25200 430.0 2.021 4.014 1.917 0.000 0.000 0.000 3/25200 440.0 1.982 3.924 1.892 0.000 0.000 0.000 3/25200 450.0 1.944 3.838 1.867 0.000 0.000 0.000 3/25200 460.0 1.908 3.756 1.844 0.000 0.000 0.000 3/25200 470.0 1.874 3.678 1.821 0.000 0.000 0.000 3/25200 480.0 1.840 3.603 1.798 0.000 0.000 0.000 3/25200 490.0 1.808 3.531 1.776 0.000 0.000 0.000 3/25200 500.0 1.778 3.462 1.755 0.000 0.000 0.000 3/25200 510.0 1.748 3.396 1.735 0.000 0.000 0.000 3/25200 520.0 1.719 3.333 1.715 0.000 0.000 0.000 3/25200 530.0 1.692 3.272 1.695 0.000 0.000 0.000 3/25200 540.0 1.665 3.214 1.676 0.000 0.000 0.000 3/25200 550.0 1.639 3.157 1.657 0.000 0.000 0.000 3/25200 560.0 1.614 3.103 1.639 0.000 0.000 0.000 3/25200 570.0 1.590 3.051 1.621 0.000 0.000 0.000 3/25200 580.0 1.567 3.000 1.603 0.000 0.000 0.000 3/25200 590.0 1.544 2.951 1.586 0.000 0.000 0.000 3/25200 600.0 1.522 2.904 1.569 0.000 0.000 0.000 3/25200 610.0 1.501 2.859 1.553 0.000 0.000 0.000 3/25200 620.0 1.480 2.815 1.536 0.000 0.000 0.000 3/25200 630.0 1.460 2.772 1.520 0.000 0.000 0.000 3/25200 640.0 1.440 2.731 1.505 0.000 0.000 0.000 3/25200 650.0 1.421 2.691 1.490 0.000 0.000 0.000 3/25200 660.0 1.403 2.652 1.475 0.000 0.000 0.000 3/25200 670.0 1.385 2.615 1.460 0.000 0.000 0.000 3/25200 680.0 1.367 2.579 1.446 0.000 0.000 0.000 3/25200 690.0 1.350 2.543 1.431 0.000 0.000 0.000 3/25200 700.0 1.333 2.509 1.417 0.000 0.000 0.000 3/25200 710.0 1.317 2.476 1.404 0.000 0.000 0.000 3/25200 720.0 1.301 2.443 1.390 0.000 0.000 0.000 3/25200 730.0 1.286 2.412 1.377 0.000 0.000 0.000 3/25200 740.0 1.271 2.381 1.364 0.000 0.000 0.000 3/25200 750.0 1.256 2.351 1.352 0.000 0.000 0.000 3/25200 760.0 1.242 2.322 1.339 0.000 0.000 0.000 3/25200 770.0 1.228 2.294 1.327 0.000 0.000 0.000 3/25200 780.0 1.214 2.267 1.315 0.000 0.000 0.000 3/25200 790.0 1.201 2.240 1.303 0.000 0.000 0.000 3/25200 800.0 1.188 2.214 1.291 0.000 0.000 0.000 3/25200 810.0 1.175 2.188 1.280 0.000 0.000 0.000 3/25200 820.0 1.163 2.163 1.269 0.000 0.000 0.000 3/25200 830.0 1.150 2.139 1.257 0.000 0.000 0.000 3/25200 840.0 1.138 2.115 1.247 0.000 0.000 0.000 3/25200 850.0 1.127 2.092 1.236 0.000 0.000 0.000 3/25200 860.0 1.115 2.070 1.225 0.000 0.000 0.000 3/25200 870.0 1.104 2.048 1.215 0.000 0.000 0.000 3/25200 880.0 1.093 2.026 1.205 0.000 0.000 0.000 3/25200 890.0 1.082 2.005 1.195 0.000 0.000 0.000 3/25200 900.0 1.072 1.984 1.185 0.000 0.000 0.000 3/25200 910.0 1.061 1.964 1.175 0.000 0.000 0.000 3/25200 920.0 1.051 1.945 1.166 0.000 0.000 0.000 3/25200 930.0 1.041 1.925 1.156 0.000 0.000 0.000 3/25200 940.0 1.032 1.906 1.147 0.000 0.000 0.000 3/25200 950.0 1.022 1.888 1.138 0.000 0.000 0.000 3/25200 960.0 1.013 1.870 1.129 0.000 0.000 0.000 3/25200 970.0 1.004 1.852 1.120 0.000 0.000 0.000 3/25200 980.0 0.995 1.835 1.112 0.000 0.000 0.000 3/25200 990.0 0.986 1.818 1.103 0.000 0.000 0.000 3/25200 1000.0 0.977 1.801 1.095 0.000 0.000 0.000 3/25200 Thermal conductivity related properties were written into "kappa-m5145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|