----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:26:18]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935290180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.013744370000000 Atomic positions (fractional): *1 Sr 0.16308689990761 0.65344907964858 0.26588687495523 87.620 2 Sr 0.16308689990761 0.34655092035142 0.76588687495523 87.620 3 Sr 0.33691310009239 0.84655092035142 0.76588687495523 87.620 4 Sr 0.33691310009239 0.15344907964858 0.26588687495523 87.620 5 Sr 0.66308689990761 0.84655092035142 0.73411312504477 87.620 6 Sr 0.66308689990761 0.15344907964858 0.23411312504477 87.620 7 Sr 0.83691310009239 0.65344907964858 0.23411312504477 87.620 8 Sr 0.83691310009239 0.34655092035142 0.73411312504477 87.620 *9 Ca 0.00000000000000 0.86327258714204 0.75000000000000 40.078 10 Ca 0.00000000000000 0.13672741285796 0.25000000000000 40.078 11 Ca 0.50000000000000 0.63672741285796 0.25000000000000 40.078 12 Ca 0.50000000000000 0.36327258714204 0.75000000000000 40.078 *13 I 0.07975939922201 0.10142841167063 0.56817088969049 126.904 14 I 0.07975939922201 0.89857158832937 0.06817088969049 126.904 *15 I 0.08040232111757 0.61198493845778 0.59802977996584 126.904 16 I 0.08040232111757 0.38801506154222 0.09802977996584 126.904 *17 I 0.24812424357535 0.60108267799238 0.94064776472117 126.904 18 I 0.24812424357535 0.39891732200762 0.44064776472117 126.904 19 I 0.25187575642465 0.89891732200762 0.44064776472117 126.904 20 I 0.25187575642465 0.10108267799238 0.94064776472117 126.904 21 I 0.41959767888243 0.88801506154222 0.09802977996584 126.904 22 I 0.41959767888243 0.11198493845778 0.59802977996584 126.904 23 I 0.42024060077799 0.60142841167063 0.56817088969049 126.904 24 I 0.42024060077799 0.39857158832937 0.06817088969049 126.904 25 I 0.57975939922201 0.60142841167063 0.93182911030951 126.904 26 I 0.57975939922201 0.39857158832937 0.43182911030951 126.904 27 I 0.58040232111757 0.88801506154222 0.40197022003416 126.904 28 I 0.58040232111757 0.11198493845778 0.90197022003416 126.904 29 I 0.74812424357535 0.89891732200762 0.05935223527883 126.904 30 I 0.74812424357535 0.10108267799238 0.55935223527883 126.904 31 I 0.75187575642465 0.60108267799238 0.55935223527883 126.904 32 I 0.75187575642465 0.39891732200762 0.05935223527883 126.904 33 I 0.91959767888243 0.61198493845778 0.90197022003416 126.904 34 I 0.91959767888243 0.38801506154222 0.40197022003416 126.904 35 I 0.92024060077799 0.89857158832937 0.43182911030951 126.904 36 I 0.92024060077799 0.10142841167063 0.93182911030951 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935290180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.013744370000000 Atomic positions (fractional): *1 Sr 0.16308689990761 0.65344907964858 0.26588687495523 87.620 > 1 2 Sr 0.16308689990761 0.34655092035142 0.76588687495523 87.620 > 2 3 Sr 0.33691310009239 0.84655092035142 0.76588687495523 87.620 > 3 4 Sr 0.33691310009239 0.15344907964858 0.26588687495523 87.620 > 4 5 Sr 0.66308689990761 0.84655092035142 0.73411312504477 87.620 > 5 6 Sr 0.66308689990761 0.15344907964858 0.23411312504477 87.620 > 6 7 Sr 0.83691310009239 0.65344907964858 0.23411312504477 87.620 > 7 8 Sr 0.83691310009239 0.34655092035142 0.73411312504477 87.620 > 8 *9 Ca 0.00000000000000 0.86327258714204 0.75000000000000 40.078 > 9 10 Ca 0.00000000000000 0.13672741285796 0.25000000000000 40.078 > 10 11 Ca 0.50000000000000 0.63672741285796 0.25000000000000 40.078 > 11 12 Ca 0.50000000000000 0.36327258714204 0.75000000000000 40.078 > 12 *13 I 0.07975939922201 0.10142841167063 0.56817088969049 126.904 > 13 14 I 0.07975939922201 0.89857158832937 0.06817088969049 126.904 > 14 *15 I 0.08040232111757 0.61198493845778 0.59802977996584 126.904 > 15 16 I 0.08040232111757 0.38801506154222 0.09802977996584 126.904 > 16 *17 I 0.24812424357535 0.60108267799238 0.94064776472117 126.904 > 17 18 I 0.24812424357535 0.39891732200762 0.44064776472117 126.904 > 18 19 I 0.25187575642465 0.89891732200762 0.44064776472117 126.904 > 19 20 I 0.25187575642465 0.10108267799238 0.94064776472117 126.904 > 20 21 I 0.41959767888243 0.88801506154222 0.09802977996584 126.904 > 21 22 I 0.41959767888243 0.11198493845778 0.59802977996584 126.904 > 22 23 I 0.42024060077799 0.60142841167063 0.56817088969049 126.904 > 23 24 I 0.42024060077799 0.39857158832937 0.06817088969049 126.904 > 24 25 I 0.57975939922201 0.60142841167063 0.93182911030951 126.904 > 25 26 I 0.57975939922201 0.39857158832937 0.43182911030951 126.904 > 26 27 I 0.58040232111757 0.88801506154222 0.40197022003416 126.904 > 27 28 I 0.58040232111757 0.11198493845778 0.90197022003416 126.904 > 28 29 I 0.74812424357535 0.89891732200762 0.05935223527883 126.904 > 29 30 I 0.74812424357535 0.10108267799238 0.55935223527883 126.904 > 30 31 I 0.75187575642465 0.60108267799238 0.55935223527883 126.904 > 31 32 I 0.75187575642465 0.39891732200762 0.05935223527883 126.904 > 32 33 I 0.91959767888243 0.61198493845778 0.90197022003416 126.904 > 33 34 I 0.91959767888243 0.38801506154222 0.40197022003416 126.904 > 34 35 I 0.92024060077799 0.89857158832937 0.43182911030951 126.904 > 35 36 I 0.92024060077799 0.10142841167063 0.93182911030951 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.870580360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.027488739999999 Atomic positions (fractional): *1 Sr 0.16308689990761 0.32672453982429 0.13294343747761 87.620 > 1 2 Sr 0.16308689990761 0.82672453982429 0.13294343747761 87.620 > 1 3 Sr 0.16308689990761 0.32672453982429 0.63294343747761 87.620 > 1 4 Sr 0.16308689990761 0.82672453982429 0.63294343747761 87.620 > 1 5 Sr 0.16308689990761 0.17327546017571 0.38294343747761 87.620 > 2 6 Sr 0.16308689990761 0.67327546017571 0.38294343747761 87.620 > 2 7 Sr 0.16308689990761 0.17327546017571 0.88294343747761 87.620 > 2 8 Sr 0.16308689990761 0.67327546017571 0.88294343747761 87.620 > 2 9 Sr 0.33691310009239 0.42327546017571 0.38294343747761 87.620 > 3 10 Sr 0.33691310009239 0.92327546017571 0.38294343747761 87.620 > 3 11 Sr 0.33691310009239 0.42327546017571 0.88294343747761 87.620 > 3 12 Sr 0.33691310009239 0.92327546017571 0.88294343747761 87.620 > 3 13 Sr 0.33691310009239 0.07672453982429 0.13294343747761 87.620 > 4 14 Sr 0.33691310009239 0.57672453982429 0.13294343747761 87.620 > 4 15 Sr 0.33691310009239 0.07672453982429 0.63294343747761 87.620 > 4 16 Sr 0.33691310009239 0.57672453982429 0.63294343747761 87.620 > 4 17 Sr 0.66308689990761 0.42327546017571 0.36705656252239 87.620 > 5 18 Sr 0.66308689990761 0.92327546017571 0.36705656252239 87.620 > 5 19 Sr 0.66308689990761 0.42327546017571 0.86705656252239 87.620 > 5 20 Sr 0.66308689990761 0.92327546017571 0.86705656252239 87.620 > 5 21 Sr 0.66308689990761 0.07672453982429 0.11705656252239 87.620 > 6 22 Sr 0.66308689990761 0.57672453982429 0.11705656252239 87.620 > 6 23 Sr 0.66308689990761 0.07672453982429 0.61705656252239 87.620 > 6 24 Sr 0.66308689990761 0.57672453982429 0.61705656252239 87.620 > 6 25 Sr 0.83691310009239 0.32672453982429 0.11705656252239 87.620 > 7 26 Sr 0.83691310009239 0.82672453982429 0.11705656252239 87.620 > 7 27 Sr 0.83691310009239 0.32672453982429 0.61705656252239 87.620 > 7 28 Sr 0.83691310009239 0.82672453982429 0.61705656252239 87.620 > 7 29 Sr 0.83691310009239 0.17327546017571 0.36705656252239 87.620 > 8 30 Sr 0.83691310009239 0.67327546017571 0.36705656252239 87.620 > 8 31 Sr 0.83691310009239 0.17327546017571 0.86705656252239 87.620 > 8 32 Sr 0.83691310009239 0.67327546017571 0.86705656252239 87.620 > 8 *33 Ca 0.00000000000000 0.43163629357102 0.37500000000000 40.078 > 9 34 Ca 0.00000000000000 0.93163629357102 0.37500000000000 40.078 > 9 35 Ca 0.00000000000000 0.43163629357102 0.87500000000000 40.078 > 9 36 Ca 0.00000000000000 0.93163629357102 0.87500000000000 40.078 > 9 37 Ca 0.00000000000000 0.06836370642898 0.12500000000000 40.078 > 10 38 Ca 0.00000000000000 0.56836370642898 0.12500000000000 40.078 > 10 39 Ca 0.00000000000000 0.06836370642898 0.62500000000000 40.078 > 10 40 Ca 0.00000000000000 0.56836370642898 0.62500000000000 40.078 > 10 41 Ca 0.50000000000000 0.31836370642898 0.12500000000000 40.078 > 11 42 Ca 0.50000000000000 0.81836370642898 0.12500000000000 40.078 > 11 43 Ca 0.50000000000000 0.31836370642898 0.62500000000000 40.078 > 11 44 Ca 0.50000000000000 0.81836370642898 0.62500000000000 40.078 > 11 45 Ca 0.50000000000000 0.18163629357102 0.37500000000000 40.078 > 12 46 Ca 0.50000000000000 0.68163629357102 0.37500000000000 40.078 > 12 47 Ca 0.50000000000000 0.18163629357102 0.87500000000000 40.078 > 12 48 Ca 0.50000000000000 0.68163629357102 0.87500000000000 40.078 > 12 *49 I 0.07975939922201 0.05071420583531 0.28408544484525 126.904 > 13 50 I 0.07975939922201 0.55071420583531 0.28408544484525 126.904 > 13 51 I 0.07975939922201 0.05071420583531 0.78408544484525 126.904 > 13 52 I 0.07975939922201 0.55071420583531 0.78408544484525 126.904 > 13 53 I 0.07975939922201 0.44928579416469 0.03408544484525 126.904 > 14 54 I 0.07975939922201 0.94928579416469 0.03408544484525 126.904 > 14 55 I 0.07975939922201 0.44928579416469 0.53408544484525 126.904 > 14 56 I 0.07975939922201 0.94928579416469 0.53408544484525 126.904 > 14 *57 I 0.08040232111757 0.30599246922889 0.29901488998292 126.904 > 15 58 I 0.08040232111757 0.80599246922889 0.29901488998292 126.904 > 15 59 I 0.08040232111757 0.30599246922889 0.79901488998292 126.904 > 15 60 I 0.08040232111757 0.80599246922889 0.79901488998292 126.904 > 15 61 I 0.08040232111757 0.19400753077111 0.04901488998292 126.904 > 16 62 I 0.08040232111757 0.69400753077111 0.04901488998292 126.904 > 16 63 I 0.08040232111757 0.19400753077111 0.54901488998292 126.904 > 16 64 I 0.08040232111757 0.69400753077111 0.54901488998292 126.904 > 16 *65 I 0.24812424357535 0.30054133899619 0.47032388236059 126.904 > 17 66 I 0.24812424357535 0.80054133899619 0.47032388236059 126.904 > 17 67 I 0.24812424357535 0.30054133899619 0.97032388236059 126.904 > 17 68 I 0.24812424357535 0.80054133899619 0.97032388236059 126.904 > 17 69 I 0.24812424357535 0.19945866100381 0.22032388236059 126.904 > 18 70 I 0.24812424357535 0.69945866100381 0.22032388236059 126.904 > 18 71 I 0.24812424357535 0.19945866100381 0.72032388236059 126.904 > 18 72 I 0.24812424357535 0.69945866100381 0.72032388236059 126.904 > 18 73 I 0.25187575642465 0.44945866100381 0.22032388236059 126.904 > 19 74 I 0.25187575642465 0.94945866100381 0.22032388236059 126.904 > 19 75 I 0.25187575642465 0.44945866100381 0.72032388236059 126.904 > 19 76 I 0.25187575642465 0.94945866100381 0.72032388236059 126.904 > 19 77 I 0.25187575642465 0.05054133899619 0.47032388236059 126.904 > 20 78 I 0.25187575642465 0.55054133899619 0.47032388236059 126.904 > 20 79 I 0.25187575642465 0.05054133899619 0.97032388236059 126.904 > 20 80 I 0.25187575642465 0.55054133899619 0.97032388236059 126.904 > 20 81 I 0.41959767888243 0.44400753077111 0.04901488998292 126.904 > 21 82 I 0.41959767888243 0.94400753077111 0.04901488998292 126.904 > 21 83 I 0.41959767888243 0.44400753077111 0.54901488998292 126.904 > 21 84 I 0.41959767888243 0.94400753077111 0.54901488998292 126.904 > 21 85 I 0.41959767888243 0.05599246922889 0.29901488998292 126.904 > 22 86 I 0.41959767888243 0.55599246922889 0.29901488998292 126.904 > 22 87 I 0.41959767888243 0.05599246922889 0.79901488998292 126.904 > 22 88 I 0.41959767888243 0.55599246922889 0.79901488998292 126.904 > 22 89 I 0.42024060077799 0.30071420583531 0.28408544484525 126.904 > 23 90 I 0.42024060077799 0.80071420583531 0.28408544484525 126.904 > 23 91 I 0.42024060077799 0.30071420583531 0.78408544484525 126.904 > 23 92 I 0.42024060077799 0.80071420583531 0.78408544484525 126.904 > 23 93 I 0.42024060077799 0.19928579416469 0.03408544484525 126.904 > 24 94 I 0.42024060077799 0.69928579416469 0.03408544484525 126.904 > 24 95 I 0.42024060077799 0.19928579416469 0.53408544484525 126.904 > 24 96 I 0.42024060077799 0.69928579416469 0.53408544484525 126.904 > 24 97 I 0.57975939922201 0.30071420583531 0.46591455515475 126.904 > 25 98 I 0.57975939922201 0.80071420583531 0.46591455515475 126.904 > 25 99 I 0.57975939922201 0.30071420583531 0.96591455515475 126.904 > 25 100 I 0.57975939922201 0.80071420583531 0.96591455515475 126.904 > 25 101 I 0.57975939922201 0.19928579416469 0.21591455515475 126.904 > 26 102 I 0.57975939922201 0.69928579416469 0.21591455515475 126.904 > 26 103 I 0.57975939922201 0.19928579416469 0.71591455515475 126.904 > 26 104 I 0.57975939922201 0.69928579416469 0.71591455515475 126.904 > 26 105 I 0.58040232111757 0.44400753077111 0.20098511001708 126.904 > 27 106 I 0.58040232111757 0.94400753077111 0.20098511001708 126.904 > 27 107 I 0.58040232111757 0.44400753077111 0.70098511001708 126.904 > 27 108 I 0.58040232111757 0.94400753077111 0.70098511001708 126.904 > 27 109 I 0.58040232111757 0.05599246922889 0.45098511001708 126.904 > 28 110 I 0.58040232111757 0.55599246922889 0.45098511001708 126.904 > 28 111 I 0.58040232111757 0.05599246922889 0.95098511001708 126.904 > 28 112 I 0.58040232111757 0.55599246922889 0.95098511001708 126.904 > 28 113 I 0.74812424357535 0.44945866100381 0.02967611763941 126.904 > 29 114 I 0.74812424357535 0.94945866100381 0.02967611763941 126.904 > 29 115 I 0.74812424357535 0.44945866100381 0.52967611763941 126.904 > 29 116 I 0.74812424357535 0.94945866100381 0.52967611763941 126.904 > 29 117 I 0.74812424357535 0.05054133899619 0.27967611763941 126.904 > 30 118 I 0.74812424357535 0.55054133899619 0.27967611763941 126.904 > 30 119 I 0.74812424357535 0.05054133899619 0.77967611763941 126.904 > 30 120 I 0.74812424357535 0.55054133899619 0.77967611763941 126.904 > 30 121 I 0.75187575642465 0.30054133899619 0.27967611763941 126.904 > 31 122 I 0.75187575642465 0.80054133899619 0.27967611763941 126.904 > 31 123 I 0.75187575642465 0.30054133899619 0.77967611763941 126.904 > 31 124 I 0.75187575642465 0.80054133899619 0.77967611763941 126.904 > 31 125 I 0.75187575642465 0.19945866100381 0.02967611763941 126.904 > 32 126 I 0.75187575642465 0.69945866100381 0.02967611763941 126.904 > 32 127 I 0.75187575642465 0.19945866100381 0.52967611763941 126.904 > 32 128 I 0.75187575642465 0.69945866100381 0.52967611763941 126.904 > 32 129 I 0.91959767888243 0.30599246922889 0.45098511001708 126.904 > 33 130 I 0.91959767888243 0.80599246922889 0.45098511001708 126.904 > 33 131 I 0.91959767888243 0.30599246922889 0.95098511001708 126.904 > 33 132 I 0.91959767888243 0.80599246922889 0.95098511001708 126.904 > 33 133 I 0.91959767888243 0.19400753077111 0.20098511001708 126.904 > 34 134 I 0.91959767888243 0.69400753077111 0.20098511001708 126.904 > 34 135 I 0.91959767888243 0.19400753077111 0.70098511001708 126.904 > 34 136 I 0.91959767888243 0.69400753077111 0.70098511001708 126.904 > 34 137 I 0.92024060077799 0.44928579416469 0.21591455515475 126.904 > 35 138 I 0.92024060077799 0.94928579416469 0.21591455515475 126.904 > 35 139 I 0.92024060077799 0.44928579416469 0.71591455515475 126.904 > 35 140 I 0.92024060077799 0.94928579416469 0.71591455515475 126.904 > 35 141 I 0.92024060077799 0.05071420583531 0.46591455515475 126.904 > 36 142 I 0.92024060077799 0.55071420583531 0.46591455515475 126.904 > 36 143 I 0.92024060077799 0.05071420583531 0.96591455515475 126.904 > 36 144 I 0.92024060077799 0.55071420583531 0.96591455515475 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7157539 0.0000000 0.0000000 0.0000000 3.7933168 0.0000000 0.0000000 0.0000000 3.7675566 -------------------------- Born effective charges -------------------------- 1 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 2 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 3 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 4 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 5 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 6 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 7 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 8 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 9 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 10 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 11 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 12 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 13 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 14 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 15 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 16 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 17 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 18 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 19 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 20 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 21 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 22 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 23 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 24 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 25 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 26 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 27 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 28 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 29 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 30 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 31 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 32 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 33 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 34 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 35 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 36 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3026 Number of blocks in projector: 3026 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3026, 2985), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.308 Solver_block: 200 / 560 - Time: 1.059 Solver_block: 300 / 560 - Time: 1.062 Solver_block: 400 / 560 - Time: 1.034 Solver_block: 500 / 560 - Time: 1.036 Solver_block: 560 / 560 - Time: 0.692 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.314 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3026 Number of blocks in projector: 3026 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 362 Use standard eigh solver. Tree of FC basis block matrices: - (3026, 2985), data: False |-- (362, 357), data: True |-- (362, 357), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:26:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:26:56]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935290180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.013744370000000 Atomic positions (fractional): 1 Sr 0.16308689990761 0.65344907964858 0.26588687495523 87.620 2 Sr 0.16308689990761 0.34655092035142 0.76588687495523 87.620 3 Sr 0.33691310009239 0.84655092035142 0.76588687495523 87.620 4 Sr 0.33691310009239 0.15344907964858 0.26588687495523 87.620 5 Sr 0.66308689990761 0.84655092035142 0.73411312504477 87.620 6 Sr 0.66308689990761 0.15344907964858 0.23411312504477 87.620 7 Sr 0.83691310009239 0.65344907964858 0.23411312504477 87.620 8 Sr 0.83691310009239 0.34655092035142 0.73411312504477 87.620 9 Ca 0.00000000000000 0.86327258714204 0.75000000000000 40.078 10 Ca 0.00000000000000 0.13672741285796 0.25000000000000 40.078 11 Ca 0.50000000000000 0.63672741285796 0.25000000000000 40.078 12 Ca 0.50000000000000 0.36327258714204 0.75000000000000 40.078 13 I 0.07975939922201 0.10142841167063 0.56817088969049 126.904 14 I 0.07975939922201 0.89857158832937 0.06817088969049 126.904 15 I 0.08040232111757 0.61198493845778 0.59802977996584 126.904 16 I 0.08040232111757 0.38801506154222 0.09802977996584 126.904 17 I 0.24812424357535 0.60108267799238 0.94064776472117 126.904 18 I 0.24812424357535 0.39891732200762 0.44064776472117 126.904 19 I 0.25187575642465 0.89891732200762 0.44064776472117 126.904 20 I 0.25187575642465 0.10108267799238 0.94064776472117 126.904 21 I 0.41959767888243 0.88801506154222 0.09802977996584 126.904 22 I 0.41959767888243 0.11198493845778 0.59802977996584 126.904 23 I 0.42024060077799 0.60142841167063 0.56817088969049 126.904 24 I 0.42024060077799 0.39857158832937 0.06817088969049 126.904 25 I 0.57975939922201 0.60142841167063 0.93182911030951 126.904 26 I 0.57975939922201 0.39857158832937 0.43182911030951 126.904 27 I 0.58040232111757 0.88801506154222 0.40197022003416 126.904 28 I 0.58040232111757 0.11198493845778 0.90197022003416 126.904 29 I 0.74812424357535 0.89891732200762 0.05935223527883 126.904 30 I 0.74812424357535 0.10108267799238 0.55935223527883 126.904 31 I 0.75187575642465 0.60108267799238 0.55935223527883 126.904 32 I 0.75187575642465 0.39891732200762 0.05935223527883 126.904 33 I 0.91959767888243 0.61198493845778 0.90197022003416 126.904 34 I 0.91959767888243 0.38801506154222 0.40197022003416 126.904 35 I 0.92024060077799 0.89857158832937 0.43182911030951 126.904 36 I 0.92024060077799 0.10142841167063 0.93182911030951 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.870580360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.027488739999999 Atomic positions (fractional): 1 Sr 0.16308689990761 0.32672453982429 0.13294343747761 87.620 > 1 2 Sr 0.16308689990761 0.82672453982429 0.13294343747761 87.620 > 1 3 Sr 0.16308689990761 0.32672453982429 0.63294343747761 87.620 > 1 4 Sr 0.16308689990761 0.82672453982429 0.63294343747761 87.620 > 1 5 Sr 0.16308689990761 0.17327546017571 0.38294343747761 87.620 > 5 6 Sr 0.16308689990761 0.67327546017571 0.38294343747761 87.620 > 5 7 Sr 0.16308689990761 0.17327546017571 0.88294343747761 87.620 > 5 8 Sr 0.16308689990761 0.67327546017571 0.88294343747761 87.620 > 5 9 Sr 0.33691310009239 0.42327546017571 0.38294343747761 87.620 > 9 10 Sr 0.33691310009239 0.92327546017571 0.38294343747761 87.620 > 9 11 Sr 0.33691310009239 0.42327546017571 0.88294343747761 87.620 > 9 12 Sr 0.33691310009239 0.92327546017571 0.88294343747761 87.620 > 9 13 Sr 0.33691310009239 0.07672453982429 0.13294343747761 87.620 > 13 14 Sr 0.33691310009239 0.57672453982429 0.13294343747761 87.620 > 13 15 Sr 0.33691310009239 0.07672453982429 0.63294343747761 87.620 > 13 16 Sr 0.33691310009239 0.57672453982429 0.63294343747761 87.620 > 13 17 Sr 0.66308689990761 0.42327546017571 0.36705656252239 87.620 > 17 18 Sr 0.66308689990761 0.92327546017571 0.36705656252239 87.620 > 17 19 Sr 0.66308689990761 0.42327546017571 0.86705656252239 87.620 > 17 20 Sr 0.66308689990761 0.92327546017571 0.86705656252239 87.620 > 17 21 Sr 0.66308689990761 0.07672453982429 0.11705656252239 87.620 > 21 22 Sr 0.66308689990761 0.57672453982429 0.11705656252239 87.620 > 21 23 Sr 0.66308689990761 0.07672453982429 0.61705656252239 87.620 > 21 24 Sr 0.66308689990761 0.57672453982429 0.61705656252239 87.620 > 21 25 Sr 0.83691310009239 0.32672453982429 0.11705656252239 87.620 > 25 26 Sr 0.83691310009239 0.82672453982429 0.11705656252239 87.620 > 25 27 Sr 0.83691310009239 0.32672453982429 0.61705656252239 87.620 > 25 28 Sr 0.83691310009239 0.82672453982429 0.61705656252239 87.620 > 25 29 Sr 0.83691310009239 0.17327546017571 0.36705656252239 87.620 > 29 30 Sr 0.83691310009239 0.67327546017571 0.36705656252239 87.620 > 29 31 Sr 0.83691310009239 0.17327546017571 0.86705656252239 87.620 > 29 32 Sr 0.83691310009239 0.67327546017571 0.86705656252239 87.620 > 29 33 Ca 0.00000000000000 0.43163629357102 0.37500000000000 40.078 > 33 34 Ca 0.00000000000000 0.93163629357102 0.37500000000000 40.078 > 33 35 Ca 0.00000000000000 0.43163629357102 0.87500000000000 40.078 > 33 36 Ca 0.00000000000000 0.93163629357102 0.87500000000000 40.078 > 33 37 Ca 0.00000000000000 0.06836370642898 0.12500000000000 40.078 > 37 38 Ca 0.00000000000000 0.56836370642898 0.12500000000000 40.078 > 37 39 Ca 0.00000000000000 0.06836370642898 0.62500000000000 40.078 > 37 40 Ca 0.00000000000000 0.56836370642898 0.62500000000000 40.078 > 37 41 Ca 0.50000000000000 0.31836370642898 0.12500000000000 40.078 > 41 42 Ca 0.50000000000000 0.81836370642898 0.12500000000000 40.078 > 41 43 Ca 0.50000000000000 0.31836370642898 0.62500000000000 40.078 > 41 44 Ca 0.50000000000000 0.81836370642898 0.62500000000000 40.078 > 41 45 Ca 0.50000000000000 0.18163629357102 0.37500000000000 40.078 > 45 46 Ca 0.50000000000000 0.68163629357102 0.37500000000000 40.078 > 45 47 Ca 0.50000000000000 0.18163629357102 0.87500000000000 40.078 > 45 48 Ca 0.50000000000000 0.68163629357102 0.87500000000000 40.078 > 45 49 I 0.07975939922201 0.05071420583531 0.28408544484525 126.904 > 49 50 I 0.07975939922201 0.55071420583531 0.28408544484525 126.904 > 49 51 I 0.07975939922201 0.05071420583531 0.78408544484525 126.904 > 49 52 I 0.07975939922201 0.55071420583531 0.78408544484525 126.904 > 49 53 I 0.07975939922201 0.44928579416469 0.03408544484525 126.904 > 53 54 I 0.07975939922201 0.94928579416469 0.03408544484525 126.904 > 53 55 I 0.07975939922201 0.44928579416469 0.53408544484525 126.904 > 53 56 I 0.07975939922201 0.94928579416469 0.53408544484525 126.904 > 53 57 I 0.08040232111757 0.30599246922889 0.29901488998292 126.904 > 57 58 I 0.08040232111757 0.80599246922889 0.29901488998292 126.904 > 57 59 I 0.08040232111757 0.30599246922889 0.79901488998292 126.904 > 57 60 I 0.08040232111757 0.80599246922889 0.79901488998292 126.904 > 57 61 I 0.08040232111757 0.19400753077111 0.04901488998292 126.904 > 61 62 I 0.08040232111757 0.69400753077111 0.04901488998292 126.904 > 61 63 I 0.08040232111757 0.19400753077111 0.54901488998292 126.904 > 61 64 I 0.08040232111757 0.69400753077111 0.54901488998292 126.904 > 61 65 I 0.24812424357535 0.30054133899619 0.47032388236059 126.904 > 65 66 I 0.24812424357535 0.80054133899619 0.47032388236059 126.904 > 65 67 I 0.24812424357535 0.30054133899619 0.97032388236059 126.904 > 65 68 I 0.24812424357535 0.80054133899619 0.97032388236059 126.904 > 65 69 I 0.24812424357535 0.19945866100381 0.22032388236059 126.904 > 69 70 I 0.24812424357535 0.69945866100381 0.22032388236059 126.904 > 69 71 I 0.24812424357535 0.19945866100381 0.72032388236059 126.904 > 69 72 I 0.24812424357535 0.69945866100381 0.72032388236059 126.904 > 69 73 I 0.25187575642465 0.44945866100381 0.22032388236059 126.904 > 73 74 I 0.25187575642465 0.94945866100381 0.22032388236059 126.904 > 73 75 I 0.25187575642465 0.44945866100381 0.72032388236059 126.904 > 73 76 I 0.25187575642465 0.94945866100381 0.72032388236059 126.904 > 73 77 I 0.25187575642465 0.05054133899619 0.47032388236059 126.904 > 77 78 I 0.25187575642465 0.55054133899619 0.47032388236059 126.904 > 77 79 I 0.25187575642465 0.05054133899619 0.97032388236059 126.904 > 77 80 I 0.25187575642465 0.55054133899619 0.97032388236059 126.904 > 77 81 I 0.41959767888243 0.44400753077111 0.04901488998292 126.904 > 81 82 I 0.41959767888243 0.94400753077111 0.04901488998292 126.904 > 81 83 I 0.41959767888243 0.44400753077111 0.54901488998292 126.904 > 81 84 I 0.41959767888243 0.94400753077111 0.54901488998292 126.904 > 81 85 I 0.41959767888243 0.05599246922889 0.29901488998292 126.904 > 85 86 I 0.41959767888243 0.55599246922889 0.29901488998292 126.904 > 85 87 I 0.41959767888243 0.05599246922889 0.79901488998292 126.904 > 85 88 I 0.41959767888243 0.55599246922889 0.79901488998292 126.904 > 85 89 I 0.42024060077799 0.30071420583531 0.28408544484525 126.904 > 89 90 I 0.42024060077799 0.80071420583531 0.28408544484525 126.904 > 89 91 I 0.42024060077799 0.30071420583531 0.78408544484525 126.904 > 89 92 I 0.42024060077799 0.80071420583531 0.78408544484525 126.904 > 89 93 I 0.42024060077799 0.19928579416469 0.03408544484525 126.904 > 93 94 I 0.42024060077799 0.69928579416469 0.03408544484525 126.904 > 93 95 I 0.42024060077799 0.19928579416469 0.53408544484525 126.904 > 93 96 I 0.42024060077799 0.69928579416469 0.53408544484525 126.904 > 93 97 I 0.57975939922201 0.30071420583531 0.46591455515475 126.904 > 97 98 I 0.57975939922201 0.80071420583531 0.46591455515475 126.904 > 97 99 I 0.57975939922201 0.30071420583531 0.96591455515475 126.904 > 97 100 I 0.57975939922201 0.80071420583531 0.96591455515475 126.904 > 97 101 I 0.57975939922201 0.19928579416469 0.21591455515475 126.904 > 101 102 I 0.57975939922201 0.69928579416469 0.21591455515475 126.904 > 101 103 I 0.57975939922201 0.19928579416469 0.71591455515475 126.904 > 101 104 I 0.57975939922201 0.69928579416469 0.71591455515475 126.904 > 101 105 I 0.58040232111757 0.44400753077111 0.20098511001708 126.904 > 105 106 I 0.58040232111757 0.94400753077111 0.20098511001708 126.904 > 105 107 I 0.58040232111757 0.44400753077111 0.70098511001708 126.904 > 105 108 I 0.58040232111757 0.94400753077111 0.70098511001708 126.904 > 105 109 I 0.58040232111757 0.05599246922889 0.45098511001708 126.904 > 109 110 I 0.58040232111757 0.55599246922889 0.45098511001708 126.904 > 109 111 I 0.58040232111757 0.05599246922889 0.95098511001708 126.904 > 109 112 I 0.58040232111757 0.55599246922889 0.95098511001708 126.904 > 109 113 I 0.74812424357535 0.44945866100381 0.02967611763941 126.904 > 113 114 I 0.74812424357535 0.94945866100381 0.02967611763941 126.904 > 113 115 I 0.74812424357535 0.44945866100381 0.52967611763941 126.904 > 113 116 I 0.74812424357535 0.94945866100381 0.52967611763941 126.904 > 113 117 I 0.74812424357535 0.05054133899619 0.27967611763941 126.904 > 117 118 I 0.74812424357535 0.55054133899619 0.27967611763941 126.904 > 117 119 I 0.74812424357535 0.05054133899619 0.77967611763941 126.904 > 117 120 I 0.74812424357535 0.55054133899619 0.77967611763941 126.904 > 117 121 I 0.75187575642465 0.30054133899619 0.27967611763941 126.904 > 121 122 I 0.75187575642465 0.80054133899619 0.27967611763941 126.904 > 121 123 I 0.75187575642465 0.30054133899619 0.77967611763941 126.904 > 121 124 I 0.75187575642465 0.80054133899619 0.77967611763941 126.904 > 121 125 I 0.75187575642465 0.19945866100381 0.02967611763941 126.904 > 125 126 I 0.75187575642465 0.69945866100381 0.02967611763941 126.904 > 125 127 I 0.75187575642465 0.19945866100381 0.52967611763941 126.904 > 125 128 I 0.75187575642465 0.69945866100381 0.52967611763941 126.904 > 125 129 I 0.91959767888243 0.30599246922889 0.45098511001708 126.904 > 129 130 I 0.91959767888243 0.80599246922889 0.45098511001708 126.904 > 129 131 I 0.91959767888243 0.30599246922889 0.95098511001708 126.904 > 129 132 I 0.91959767888243 0.80599246922889 0.95098511001708 126.904 > 129 133 I 0.91959767888243 0.19400753077111 0.20098511001708 126.904 > 133 134 I 0.91959767888243 0.69400753077111 0.20098511001708 126.904 > 133 135 I 0.91959767888243 0.19400753077111 0.70098511001708 126.904 > 133 136 I 0.91959767888243 0.69400753077111 0.70098511001708 126.904 > 133 137 I 0.92024060077799 0.44928579416469 0.21591455515475 126.904 > 137 138 I 0.92024060077799 0.94928579416469 0.21591455515475 126.904 > 137 139 I 0.92024060077799 0.44928579416469 0.71591455515475 126.904 > 137 140 I 0.92024060077799 0.94928579416469 0.71591455515475 126.904 > 137 141 I 0.92024060077799 0.05071420583531 0.46591455515475 126.904 > 141 142 I 0.92024060077799 0.55071420583531 0.46591455515475 126.904 > 141 143 I 0.92024060077799 0.05071420583531 0.96591455515475 126.904 > 141 144 I 0.92024060077799 0.55071420583531 0.96591455515475 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7157539 0.0000000 0.0000000 0.0000000 3.7933168 0.0000000 0.0000000 0.0000000 3.7675566 -------------------------- Born effective charges -------------------------- 1 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 2 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 3 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 4 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 5 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 6 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 7 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 8 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 9 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 10 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 11 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 12 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 13 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 14 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 15 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 16 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 17 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 18 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 19 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 20 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 21 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 22 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 23 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 24 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 25 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 26 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 27 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 28 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 29 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 30 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 31 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 32 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 33 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 34 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 35 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 36 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 2026-01-09 02:27:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:27:35]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935290180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.013744370000000 Atomic positions (fractional): 1 Sr 0.16308689990761 0.65344907964858 0.26588687495523 87.620 2 Sr 0.16308689990761 0.34655092035142 0.76588687495523 87.620 3 Sr 0.33691310009239 0.84655092035142 0.76588687495523 87.620 4 Sr 0.33691310009239 0.15344907964858 0.26588687495523 87.620 5 Sr 0.66308689990761 0.84655092035142 0.73411312504477 87.620 6 Sr 0.66308689990761 0.15344907964858 0.23411312504477 87.620 7 Sr 0.83691310009239 0.65344907964858 0.23411312504477 87.620 8 Sr 0.83691310009239 0.34655092035142 0.73411312504477 87.620 9 Ca 0.00000000000000 0.86327258714204 0.75000000000000 40.078 10 Ca 0.00000000000000 0.13672741285796 0.25000000000000 40.078 11 Ca 0.50000000000000 0.63672741285796 0.25000000000000 40.078 12 Ca 0.50000000000000 0.36327258714204 0.75000000000000 40.078 13 I 0.07975939922201 0.10142841167063 0.56817088969049 126.904 14 I 0.07975939922201 0.89857158832937 0.06817088969049 126.904 15 I 0.08040232111757 0.61198493845778 0.59802977996584 126.904 16 I 0.08040232111757 0.38801506154222 0.09802977996584 126.904 17 I 0.24812424357535 0.60108267799238 0.94064776472117 126.904 18 I 0.24812424357535 0.39891732200762 0.44064776472117 126.904 19 I 0.25187575642465 0.89891732200762 0.44064776472117 126.904 20 I 0.25187575642465 0.10108267799238 0.94064776472117 126.904 21 I 0.41959767888243 0.88801506154222 0.09802977996584 126.904 22 I 0.41959767888243 0.11198493845778 0.59802977996584 126.904 23 I 0.42024060077799 0.60142841167063 0.56817088969049 126.904 24 I 0.42024060077799 0.39857158832937 0.06817088969049 126.904 25 I 0.57975939922201 0.60142841167063 0.93182911030951 126.904 26 I 0.57975939922201 0.39857158832937 0.43182911030951 126.904 27 I 0.58040232111757 0.88801506154222 0.40197022003416 126.904 28 I 0.58040232111757 0.11198493845778 0.90197022003416 126.904 29 I 0.74812424357535 0.89891732200762 0.05935223527883 126.904 30 I 0.74812424357535 0.10108267799238 0.55935223527883 126.904 31 I 0.75187575642465 0.60108267799238 0.55935223527883 126.904 32 I 0.75187575642465 0.39891732200762 0.05935223527883 126.904 33 I 0.91959767888243 0.61198493845778 0.90197022003416 126.904 34 I 0.91959767888243 0.38801506154222 0.40197022003416 126.904 35 I 0.92024060077799 0.89857158832937 0.43182911030951 126.904 36 I 0.92024060077799 0.10142841167063 0.93182911030951 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.875953559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.870580360000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.027488739999999 Atomic positions (fractional): 1 Sr 0.16308689990761 0.32672453982429 0.13294343747761 87.620 > 1 2 Sr 0.16308689990761 0.82672453982429 0.13294343747761 87.620 > 1 3 Sr 0.16308689990761 0.32672453982429 0.63294343747761 87.620 > 1 4 Sr 0.16308689990761 0.82672453982429 0.63294343747761 87.620 > 1 5 Sr 0.16308689990761 0.17327546017571 0.38294343747761 87.620 > 5 6 Sr 0.16308689990761 0.67327546017571 0.38294343747761 87.620 > 5 7 Sr 0.16308689990761 0.17327546017571 0.88294343747761 87.620 > 5 8 Sr 0.16308689990761 0.67327546017571 0.88294343747761 87.620 > 5 9 Sr 0.33691310009239 0.42327546017571 0.38294343747761 87.620 > 9 10 Sr 0.33691310009239 0.92327546017571 0.38294343747761 87.620 > 9 11 Sr 0.33691310009239 0.42327546017571 0.88294343747761 87.620 > 9 12 Sr 0.33691310009239 0.92327546017571 0.88294343747761 87.620 > 9 13 Sr 0.33691310009239 0.07672453982429 0.13294343747761 87.620 > 13 14 Sr 0.33691310009239 0.57672453982429 0.13294343747761 87.620 > 13 15 Sr 0.33691310009239 0.07672453982429 0.63294343747761 87.620 > 13 16 Sr 0.33691310009239 0.57672453982429 0.63294343747761 87.620 > 13 17 Sr 0.66308689990761 0.42327546017571 0.36705656252239 87.620 > 17 18 Sr 0.66308689990761 0.92327546017571 0.36705656252239 87.620 > 17 19 Sr 0.66308689990761 0.42327546017571 0.86705656252239 87.620 > 17 20 Sr 0.66308689990761 0.92327546017571 0.86705656252239 87.620 > 17 21 Sr 0.66308689990761 0.07672453982429 0.11705656252239 87.620 > 21 22 Sr 0.66308689990761 0.57672453982429 0.11705656252239 87.620 > 21 23 Sr 0.66308689990761 0.07672453982429 0.61705656252239 87.620 > 21 24 Sr 0.66308689990761 0.57672453982429 0.61705656252239 87.620 > 21 25 Sr 0.83691310009239 0.32672453982429 0.11705656252239 87.620 > 25 26 Sr 0.83691310009239 0.82672453982429 0.11705656252239 87.620 > 25 27 Sr 0.83691310009239 0.32672453982429 0.61705656252239 87.620 > 25 28 Sr 0.83691310009239 0.82672453982429 0.61705656252239 87.620 > 25 29 Sr 0.83691310009239 0.17327546017571 0.36705656252239 87.620 > 29 30 Sr 0.83691310009239 0.67327546017571 0.36705656252239 87.620 > 29 31 Sr 0.83691310009239 0.17327546017571 0.86705656252239 87.620 > 29 32 Sr 0.83691310009239 0.67327546017571 0.86705656252239 87.620 > 29 33 Ca 0.00000000000000 0.43163629357102 0.37500000000000 40.078 > 33 34 Ca 0.00000000000000 0.93163629357102 0.37500000000000 40.078 > 33 35 Ca 0.00000000000000 0.43163629357102 0.87500000000000 40.078 > 33 36 Ca 0.00000000000000 0.93163629357102 0.87500000000000 40.078 > 33 37 Ca 0.00000000000000 0.06836370642898 0.12500000000000 40.078 > 37 38 Ca 0.00000000000000 0.56836370642898 0.12500000000000 40.078 > 37 39 Ca 0.00000000000000 0.06836370642898 0.62500000000000 40.078 > 37 40 Ca 0.00000000000000 0.56836370642898 0.62500000000000 40.078 > 37 41 Ca 0.50000000000000 0.31836370642898 0.12500000000000 40.078 > 41 42 Ca 0.50000000000000 0.81836370642898 0.12500000000000 40.078 > 41 43 Ca 0.50000000000000 0.31836370642898 0.62500000000000 40.078 > 41 44 Ca 0.50000000000000 0.81836370642898 0.62500000000000 40.078 > 41 45 Ca 0.50000000000000 0.18163629357102 0.37500000000000 40.078 > 45 46 Ca 0.50000000000000 0.68163629357102 0.37500000000000 40.078 > 45 47 Ca 0.50000000000000 0.18163629357102 0.87500000000000 40.078 > 45 48 Ca 0.50000000000000 0.68163629357102 0.87500000000000 40.078 > 45 49 I 0.07975939922201 0.05071420583531 0.28408544484525 126.904 > 49 50 I 0.07975939922201 0.55071420583531 0.28408544484525 126.904 > 49 51 I 0.07975939922201 0.05071420583531 0.78408544484525 126.904 > 49 52 I 0.07975939922201 0.55071420583531 0.78408544484525 126.904 > 49 53 I 0.07975939922201 0.44928579416469 0.03408544484525 126.904 > 53 54 I 0.07975939922201 0.94928579416469 0.03408544484525 126.904 > 53 55 I 0.07975939922201 0.44928579416469 0.53408544484525 126.904 > 53 56 I 0.07975939922201 0.94928579416469 0.53408544484525 126.904 > 53 57 I 0.08040232111757 0.30599246922889 0.29901488998292 126.904 > 57 58 I 0.08040232111757 0.80599246922889 0.29901488998292 126.904 > 57 59 I 0.08040232111757 0.30599246922889 0.79901488998292 126.904 > 57 60 I 0.08040232111757 0.80599246922889 0.79901488998292 126.904 > 57 61 I 0.08040232111757 0.19400753077111 0.04901488998292 126.904 > 61 62 I 0.08040232111757 0.69400753077111 0.04901488998292 126.904 > 61 63 I 0.08040232111757 0.19400753077111 0.54901488998292 126.904 > 61 64 I 0.08040232111757 0.69400753077111 0.54901488998292 126.904 > 61 65 I 0.24812424357535 0.30054133899619 0.47032388236059 126.904 > 65 66 I 0.24812424357535 0.80054133899619 0.47032388236059 126.904 > 65 67 I 0.24812424357535 0.30054133899619 0.97032388236059 126.904 > 65 68 I 0.24812424357535 0.80054133899619 0.97032388236059 126.904 > 65 69 I 0.24812424357535 0.19945866100381 0.22032388236059 126.904 > 69 70 I 0.24812424357535 0.69945866100381 0.22032388236059 126.904 > 69 71 I 0.24812424357535 0.19945866100381 0.72032388236059 126.904 > 69 72 I 0.24812424357535 0.69945866100381 0.72032388236059 126.904 > 69 73 I 0.25187575642465 0.44945866100381 0.22032388236059 126.904 > 73 74 I 0.25187575642465 0.94945866100381 0.22032388236059 126.904 > 73 75 I 0.25187575642465 0.44945866100381 0.72032388236059 126.904 > 73 76 I 0.25187575642465 0.94945866100381 0.72032388236059 126.904 > 73 77 I 0.25187575642465 0.05054133899619 0.47032388236059 126.904 > 77 78 I 0.25187575642465 0.55054133899619 0.47032388236059 126.904 > 77 79 I 0.25187575642465 0.05054133899619 0.97032388236059 126.904 > 77 80 I 0.25187575642465 0.55054133899619 0.97032388236059 126.904 > 77 81 I 0.41959767888243 0.44400753077111 0.04901488998292 126.904 > 81 82 I 0.41959767888243 0.94400753077111 0.04901488998292 126.904 > 81 83 I 0.41959767888243 0.44400753077111 0.54901488998292 126.904 > 81 84 I 0.41959767888243 0.94400753077111 0.54901488998292 126.904 > 81 85 I 0.41959767888243 0.05599246922889 0.29901488998292 126.904 > 85 86 I 0.41959767888243 0.55599246922889 0.29901488998292 126.904 > 85 87 I 0.41959767888243 0.05599246922889 0.79901488998292 126.904 > 85 88 I 0.41959767888243 0.55599246922889 0.79901488998292 126.904 > 85 89 I 0.42024060077799 0.30071420583531 0.28408544484525 126.904 > 89 90 I 0.42024060077799 0.80071420583531 0.28408544484525 126.904 > 89 91 I 0.42024060077799 0.30071420583531 0.78408544484525 126.904 > 89 92 I 0.42024060077799 0.80071420583531 0.78408544484525 126.904 > 89 93 I 0.42024060077799 0.19928579416469 0.03408544484525 126.904 > 93 94 I 0.42024060077799 0.69928579416469 0.03408544484525 126.904 > 93 95 I 0.42024060077799 0.19928579416469 0.53408544484525 126.904 > 93 96 I 0.42024060077799 0.69928579416469 0.53408544484525 126.904 > 93 97 I 0.57975939922201 0.30071420583531 0.46591455515475 126.904 > 97 98 I 0.57975939922201 0.80071420583531 0.46591455515475 126.904 > 97 99 I 0.57975939922201 0.30071420583531 0.96591455515475 126.904 > 97 100 I 0.57975939922201 0.80071420583531 0.96591455515475 126.904 > 97 101 I 0.57975939922201 0.19928579416469 0.21591455515475 126.904 > 101 102 I 0.57975939922201 0.69928579416469 0.21591455515475 126.904 > 101 103 I 0.57975939922201 0.19928579416469 0.71591455515475 126.904 > 101 104 I 0.57975939922201 0.69928579416469 0.71591455515475 126.904 > 101 105 I 0.58040232111757 0.44400753077111 0.20098511001708 126.904 > 105 106 I 0.58040232111757 0.94400753077111 0.20098511001708 126.904 > 105 107 I 0.58040232111757 0.44400753077111 0.70098511001708 126.904 > 105 108 I 0.58040232111757 0.94400753077111 0.70098511001708 126.904 > 105 109 I 0.58040232111757 0.05599246922889 0.45098511001708 126.904 > 109 110 I 0.58040232111757 0.55599246922889 0.45098511001708 126.904 > 109 111 I 0.58040232111757 0.05599246922889 0.95098511001708 126.904 > 109 112 I 0.58040232111757 0.55599246922889 0.95098511001708 126.904 > 109 113 I 0.74812424357535 0.44945866100381 0.02967611763941 126.904 > 113 114 I 0.74812424357535 0.94945866100381 0.02967611763941 126.904 > 113 115 I 0.74812424357535 0.44945866100381 0.52967611763941 126.904 > 113 116 I 0.74812424357535 0.94945866100381 0.52967611763941 126.904 > 113 117 I 0.74812424357535 0.05054133899619 0.27967611763941 126.904 > 117 118 I 0.74812424357535 0.55054133899619 0.27967611763941 126.904 > 117 119 I 0.74812424357535 0.05054133899619 0.77967611763941 126.904 > 117 120 I 0.74812424357535 0.55054133899619 0.77967611763941 126.904 > 117 121 I 0.75187575642465 0.30054133899619 0.27967611763941 126.904 > 121 122 I 0.75187575642465 0.80054133899619 0.27967611763941 126.904 > 121 123 I 0.75187575642465 0.30054133899619 0.77967611763941 126.904 > 121 124 I 0.75187575642465 0.80054133899619 0.77967611763941 126.904 > 121 125 I 0.75187575642465 0.19945866100381 0.02967611763941 126.904 > 125 126 I 0.75187575642465 0.69945866100381 0.02967611763941 126.904 > 125 127 I 0.75187575642465 0.19945866100381 0.52967611763941 126.904 > 125 128 I 0.75187575642465 0.69945866100381 0.52967611763941 126.904 > 125 129 I 0.91959767888243 0.30599246922889 0.45098511001708 126.904 > 129 130 I 0.91959767888243 0.80599246922889 0.45098511001708 126.904 > 129 131 I 0.91959767888243 0.30599246922889 0.95098511001708 126.904 > 129 132 I 0.91959767888243 0.80599246922889 0.95098511001708 126.904 > 129 133 I 0.91959767888243 0.19400753077111 0.20098511001708 126.904 > 133 134 I 0.91959767888243 0.69400753077111 0.20098511001708 126.904 > 133 135 I 0.91959767888243 0.19400753077111 0.70098511001708 126.904 > 133 136 I 0.91959767888243 0.69400753077111 0.70098511001708 126.904 > 133 137 I 0.92024060077799 0.44928579416469 0.21591455515475 126.904 > 137 138 I 0.92024060077799 0.94928579416469 0.21591455515475 126.904 > 137 139 I 0.92024060077799 0.44928579416469 0.71591455515475 126.904 > 137 140 I 0.92024060077799 0.94928579416469 0.71591455515475 126.904 > 137 141 I 0.92024060077799 0.05071420583531 0.46591455515475 126.904 > 141 142 I 0.92024060077799 0.55071420583531 0.46591455515475 126.904 > 141 143 I 0.92024060077799 0.05071420583531 0.96591455515475 126.904 > 141 144 I 0.92024060077799 0.55071420583531 0.96591455515475 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7157539 0.0000000 0.0000000 0.0000000 3.7933168 0.0000000 0.0000000 0.0000000 3.7675566 -------------------------- Born effective charges -------------------------- 1 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 2 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 3 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 4 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 5 Sr 2.4060408 -0.0178708 -0.1440815 -0.0020720 2.4984683 0.0091996 -0.0395737 -0.0141769 2.5932017 6 Sr 2.4060408 0.0178708 -0.1440815 0.0020720 2.4984683 -0.0091996 -0.0395737 0.0141769 2.5932017 7 Sr 2.4060408 -0.0178708 0.1440815 -0.0020720 2.4984683 -0.0091996 0.0395737 0.0141769 2.5932017 8 Sr 2.4060408 0.0178708 0.1440815 0.0020720 2.4984683 0.0091996 0.0395737 -0.0141769 2.5932017 9 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 10 Ca 2.2682286 0.0000000 -0.1530153 0.0000000 2.4549014 0.0000000 -0.0265894 0.0000000 2.5835420 11 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 12 Ca 2.2682286 0.0000000 0.1530153 0.0000000 2.4549014 0.0000000 0.0265894 0.0000000 2.5835420 13 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 14 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 15 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 16 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 17 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 18 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 19 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 20 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 21 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 22 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 23 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 24 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 25 I -1.1256716 -0.4805123 0.3536087 -0.4975036 -1.1870446 -0.0231975 0.3494186 -0.0415234 -1.3464085 26 I -1.1256716 0.4805123 0.3536087 0.4975036 -1.1870446 0.0231975 0.3494186 0.0415234 -1.3464085 27 I -1.1678445 -0.5748676 -0.3541350 -0.5685718 -1.3012359 0.0233907 -0.3446206 0.0491405 -1.2455723 28 I -1.1678445 0.5748676 -0.3541350 0.5685718 -1.3012359 -0.0233907 -0.3446206 -0.0491405 -1.2455723 29 I -1.2466389 0.5046372 -0.3514943 0.5255152 -1.2376385 -0.0284190 -0.3413199 -0.0757592 -1.2929919 30 I -1.2466389 -0.5046372 -0.3514943 -0.5255152 -1.2376385 0.0284190 -0.3413199 0.0757592 -1.2929919 31 I -1.2466389 0.5046372 0.3514943 0.5255152 -1.2376385 0.0284190 0.3413199 0.0757592 -1.2929919 32 I -1.2466389 -0.5046372 0.3514943 -0.5255152 -1.2376385 -0.0284190 0.3413199 -0.0757592 -1.2929919 33 I -1.1678445 -0.5748676 0.3541350 -0.5685718 -1.3012359 -0.0233907 0.3446206 -0.0491405 -1.2455723 34 I -1.1678445 0.5748676 0.3541350 0.5685718 -1.3012359 0.0233907 0.3446206 0.0491405 -1.2455723 35 I -1.1256716 -0.4805123 -0.3536087 -0.4975036 -1.1870446 0.0231975 -0.3494186 0.0415234 -1.3464085 36 I -1.1256716 0.4805123 -0.3536087 0.4975036 -1.1870446 -0.0231975 -0.3494186 -0.0415234 -1.3464085 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 2 6 6 ] 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: 0.36, Number of G-points: 293, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.431 ( 0.000 0.000 0.000) 0.000 0.484 ( 0.000 0.000 0.000) 0.000 0.495 ( 0.000 0.000 0.000) 0.000 0.519 ( 0.000 0.000 0.000) 0.000 0.577 ( 0.000 0.000 0.000) 0.000 0.589 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( -9.962 0.000 0.000) 9.962 0.247 ( 9.962 0.000 0.000) 9.962 0.323 ( -12.261 0.000 0.000) 12.261 0.323 ( 12.261 0.000 0.000) 12.261 0.481 ( -3.405 0.000 0.000) 3.405 0.481 ( 3.405 0.000 0.000) 3.405 0.503 ( -10.535 0.000 0.000) 10.535 0.503 ( 10.535 0.000 0.000) 10.535 0.534 ( -0.624 0.000 0.000) 0.624 0.534 ( 0.624 0.000 0.000) 0.624 0.643 ( -7.157 0.000 0.000) 7.157 0.643 ( 7.157 0.000 0.000) 7.157 0.707 ( -6.143 0.000 0.000) 6.143 0.707 ( 6.143 0.000 0.000) 6.143 0.814 ( -4.333 0.000 0.000) 4.333 0.814 ( 4.333 0.000 0.000) 4.333 0.895 ( -3.021 0.000 0.000) 3.021 0.895 ( 3.021 0.000 0.000) 3.021 0.903 ( -1.248 0.000 0.000) 1.248 0.903 ( 1.248 0.000 0.000) 1.248 0.992 ( -5.214 0.000 0.000) 5.214 0.992 ( 5.214 0.000 0.000) 5.214 1.015 ( -2.387 0.000 0.000) 2.387 1.015 ( 2.387 0.000 0.000) 2.387 1.032 ( -2.362 0.000 0.000) 2.362 1.032 ( 2.362 0.000 0.000) 2.362 1.052 ( -2.638 0.000 0.000) 2.638 1.052 ( 2.638 0.000 0.000) 2.638 1.108 ( -0.657 0.000 0.000) 0.657 1.108 ( 0.657 0.000 0.000) 0.657 1.160 ( -1.856 0.000 0.000) 1.856 1.160 ( 1.856 0.000 0.000) 1.856 1.196 ( -0.301 0.000 0.000) 0.301 1.196 ( 0.301 0.000 0.000) 0.301 1.233 ( -1.893 0.000 0.000) 1.893 1.233 ( 1.893 0.000 0.000) 1.893 1.309 ( -0.467 0.000 0.000) 0.467 1.309 ( 0.467 0.000 0.000) 0.467 1.334 ( -2.958 0.000 0.000) 2.958 1.334 ( 2.958 0.000 0.000) 2.958 1.501 ( -13.176 0.000 0.000) 13.176 1.501 ( 13.176 0.000 0.000) 13.176 1.605 ( -4.765 0.000 0.000) 4.765 1.605 ( 4.765 0.000 0.000) 4.765 1.658 ( -13.092 0.000 0.000) 13.092 1.658 ( 13.092 0.000 0.000) 13.092 1.758 ( -6.886 0.000 0.000) 6.886 1.758 ( 6.886 0.000 0.000) 6.886 1.954 ( -6.303 0.000 0.000) 6.303 1.954 ( 6.303 0.000 0.000) 6.303 2.068 ( -2.802 0.000 0.000) 2.802 2.068 ( 2.802 0.000 0.000) 2.802 2.098 ( -5.366 0.000 0.000) 5.366 2.098 ( 5.366 0.000 0.000) 5.366 2.176 ( -0.519 0.000 0.000) 0.519 2.176 ( 0.519 0.000 0.000) 0.519 2.269 ( -8.050 0.000 0.000) 8.050 2.269 ( 8.050 0.000 0.000) 8.050 2.271 ( -2.738 0.000 0.000) 2.738 2.271 ( 2.738 0.000 0.000) 2.738 2.385 ( -10.679 0.000 0.000) 10.679 2.385 ( 10.679 0.000 0.000) 10.679 2.484 ( -1.319 0.000 0.000) 1.319 2.484 ( 1.319 0.000 0.000) 1.319 2.571 ( -1.337 0.000 0.000) 1.337 2.571 ( 1.337 0.000 0.000) 1.337 2.648 ( -0.896 0.000 0.000) 0.896 2.648 ( 0.896 0.000 0.000) 0.896 2.730 ( -2.253 0.000 0.000) 2.253 2.730 ( 2.253 0.000 0.000) 2.253 2.919 ( -8.949 0.000 0.000) 8.949 2.919 ( 8.949 0.000 0.000) 8.949 3.403 ( -0.385 0.000 0.000) 0.385 3.403 ( 0.385 0.000 0.000) 0.385 3.463 ( -0.752 0.000 0.000) 0.752 3.463 ( 0.752 0.000 0.000) 0.752 3.473 ( -0.316 0.000 0.000) 0.316 3.473 ( 0.316 0.000 0.000) 0.316 3.505 ( -0.621 0.000 0.000) 0.621 3.505 ( 0.621 0.000 0.000) 0.621 3.528 ( -0.268 0.000 0.000) 0.268 3.528 ( 0.268 0.000 0.000) 0.268 3.550 ( -0.373 0.000 0.000) 0.373 3.550 ( 0.373 0.000 0.000) 0.373 3.564 ( -0.025 0.000 0.000) 0.025 3.564 ( 0.025 0.000 0.000) 0.025 3.665 ( -0.590 0.000 0.000) 0.590 3.665 ( 0.590 0.000 0.000) 0.590 3.892 ( -0.607 0.000 0.000) 0.607 3.892 ( 0.607 0.000 0.000) 0.607 3.961 ( -0.474 0.000 0.000) 0.474 3.961 ( 0.474 0.000 0.000) 0.474 4.118 ( -4.754 0.000 0.000) 4.754 4.118 ( 4.754 0.000 0.000) 4.754 4.507 ( -0.171 0.000 0.000) 0.171 4.507 ( 0.171 0.000 0.000) 0.171 4.590 ( -0.038 0.000 0.000) 0.038 4.590 ( 0.038 0.000 0.000) 0.038 4.827 ( -0.065 0.000 0.000) 0.065 4.827 ( 0.065 0.000 0.000) 0.065 4.970 ( -0.336 0.000 0.000) 0.336 4.970 ( 0.336 0.000 0.000) 0.336 5.119 ( -0.592 0.000 0.000) 0.592 5.119 ( 0.592 0.000 0.000) 0.592 5.500 ( -0.311 0.000 0.000) 0.311 5.500 ( 0.311 0.000 0.000) 0.311 5.967 ( -1.182 0.000 0.000) 1.182 5.967 ( 1.182 0.000 0.000) 1.182 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 0.000 10.158 0.000) 10.158 0.254 ( 0.000 12.703 0.000) 12.703 0.418 ( 0.000 18.758 0.000) 18.758 0.439 ( 0.000 2.826 0.000) 2.826 0.467 ( 0.000 3.716 0.000) 3.716 0.490 ( 0.000 0.128 0.000) 0.128 0.505 ( 0.000 -1.713 0.000) 1.713 0.513 ( 0.000 4.294 0.000) 4.294 0.598 ( 0.000 2.198 0.000) 2.198 0.602 ( 0.000 1.709 0.000) 1.709 0.675 ( 0.000 -1.787 0.000) 1.787 0.675 ( 0.000 2.988 0.000) 2.988 0.709 ( 0.000 -4.994 0.000) 4.994 0.807 ( 0.000 -3.691 0.000) 3.691 0.807 ( 0.000 1.656 0.000) 1.656 0.825 ( 0.000 2.241 0.000) 2.241 0.834 ( 0.000 0.706 0.000) 0.706 0.850 ( 0.000 -8.121 0.000) 8.121 0.887 ( 0.000 0.848 0.000) 0.848 0.898 ( 0.000 -2.315 0.000) 2.315 0.943 ( 0.000 0.298 0.000) 0.298 0.971 ( 0.000 0.120 0.000) 0.120 0.997 ( 0.000 -1.518 0.000) 1.518 1.010 ( 0.000 -1.267 0.000) 1.267 1.017 ( 0.000 0.433 0.000) 0.433 1.027 ( 0.000 0.256 0.000) 0.256 1.065 ( 0.000 -0.686 0.000) 0.686 1.103 ( 0.000 0.124 0.000) 0.124 1.106 ( 0.000 -0.825 0.000) 0.825 1.128 ( 0.000 1.902 0.000) 1.902 1.158 ( 0.000 -2.789 0.000) 2.789 1.163 ( 0.000 -8.299 0.000) 8.299 1.173 ( 0.000 1.221 0.000) 1.221 1.209 ( 0.000 -3.176 0.000) 3.176 1.216 ( 0.000 4.686 0.000) 4.686 1.268 ( 0.000 -4.178 0.000) 4.178 1.268 ( 0.000 6.959 0.000) 6.959 1.311 ( 0.000 5.252 0.000) 5.252 1.315 ( 0.000 5.464 0.000) 5.464 1.421 ( 0.000 -0.225 0.000) 0.225 1.423 ( 0.000 1.977 0.000) 1.977 1.441 ( 0.000 -8.566 0.000) 8.566 1.484 ( 0.000 13.585 0.000) 13.585 1.658 ( 0.000 -6.349 0.000) 6.349 1.715 ( 0.000 -8.673 0.000) 8.673 1.791 ( 0.000 7.979 0.000) 7.979 1.897 ( 0.000 8.723 0.000) 8.723 1.918 ( 0.000 -1.862 0.000) 1.862 1.937 ( 0.000 1.888 0.000) 1.888 1.945 ( 0.000 1.626 0.000) 1.626 1.963 ( 0.000 8.691 0.000) 8.691 2.017 ( 0.000 -1.564 0.000) 1.564 2.070 ( 0.000 -1.930 0.000) 1.930 2.106 ( 0.000 -0.885 0.000) 0.885 2.164 ( 0.000 -0.515 0.000) 0.515 2.170 ( 0.000 -0.640 0.000) 0.640 2.190 ( 0.000 -1.436 0.000) 1.436 2.264 ( 0.000 4.551 0.000) 4.551 2.294 ( 0.000 -0.451 0.000) 0.451 2.297 ( 0.000 3.546 0.000) 3.546 2.425 ( 0.000 0.139 0.000) 0.139 2.435 ( 0.000 -0.352 0.000) 0.352 2.486 ( 0.000 -1.097 0.000) 1.097 2.532 ( 0.000 -6.658 0.000) 6.658 2.534 ( 0.000 -3.272 0.000) 3.272 2.585 ( 0.000 3.094 0.000) 3.094 2.636 ( 0.000 -5.603 0.000) 5.603 2.668 ( 0.000 0.673 0.000) 0.673 2.682 ( 0.000 -0.986 0.000) 0.986 2.743 ( 0.000 2.791 0.000) 2.791 2.761 ( 0.000 3.989 0.000) 3.989 2.999 ( 0.000 -4.622 0.000) 4.622 3.406 ( 0.000 0.768 0.000) 0.768 3.414 ( 0.000 0.518 0.000) 0.518 3.459 ( 0.000 0.588 0.000) 0.588 3.466 ( 0.000 -1.217 0.000) 1.217 3.470 ( 0.000 0.618 0.000) 0.618 3.497 ( 0.000 -0.995 0.000) 0.995 3.502 ( 0.000 2.619 0.000) 2.619 3.550 ( 0.000 0.925 0.000) 0.925 3.562 ( 0.000 -0.149 0.000) 0.149 3.568 ( 0.000 1.402 0.000) 1.402 3.568 ( 0.000 1.618 0.000) 1.618 3.579 ( 0.000 1.019 0.000) 1.019 3.583 ( 0.000 4.846 0.000) 4.846 3.655 ( 0.000 -0.174 0.000) 0.174 3.721 ( 0.000 4.498 0.000) 4.498 3.781 ( 0.000 -1.617 0.000) 1.617 3.870 ( 0.000 -1.381 0.000) 1.381 3.891 ( 0.000 -1.076 0.000) 1.076 3.925 ( 0.000 -2.792 0.000) 2.792 3.936 ( 0.000 -1.796 0.000) 1.796 4.013 ( 0.000 -3.389 0.000) 3.389 4.018 ( 0.000 -1.138 0.000) 1.138 4.123 ( 0.000 -6.099 0.000) 6.099 4.292 ( 0.000 -14.915 0.000) 14.915 4.599 ( 0.000 1.074 0.000) 1.074 4.604 ( 0.000 1.632 0.000) 1.632 4.824 ( 0.000 -0.086 0.000) 0.086 4.825 ( 0.000 -0.219 0.000) 0.219 5.112 ( 0.000 4.875 0.000) 4.875 5.126 ( 0.000 1.551 0.000) 1.551 5.211 ( 0.000 11.317 0.000) 11.317 5.463 ( 0.000 -3.202 0.000) 3.202 5.472 ( 0.000 -3.222 0.000) 3.222 5.547 ( 0.000 -6.150 0.000) 6.150 5.622 ( 0.000 -1.634 0.000) 1.634 5.822 ( 0.000 -12.257 0.000) 12.257 ======================= Grid point 4 (4/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( -8.235 2.342 0.000) 8.561 0.257 ( 8.235 2.342 0.000) 8.561 0.310 ( -5.954 5.708 0.000) 8.248 0.310 ( 5.954 5.708 0.000) 8.248 0.510 ( -5.094 2.397 0.000) 5.629 0.510 ( 5.094 2.397 0.000) 5.629 0.549 ( -1.496 1.785 0.000) 2.329 0.549 ( 1.496 1.785 0.000) 2.329 0.647 ( -9.933 7.342 0.000) 12.352 0.647 ( 9.933 7.342 0.000) 12.352 0.671 ( -7.265 4.338 0.000) 8.461 0.671 ( 7.265 4.338 0.000) 8.461 0.723 ( -5.681 1.668 0.000) 5.921 0.723 ( 5.681 1.668 0.000) 5.921 0.781 ( -1.520 -1.412 0.000) 2.075 0.781 ( 1.520 -1.412 0.000) 2.075 0.847 ( -2.397 -1.702 0.000) 2.940 0.847 ( 2.397 -1.702 0.000) 2.940 0.905 ( -1.816 -5.968 0.000) 6.238 0.905 ( 1.816 -5.968 0.000) 6.238 0.990 ( -3.804 -0.935 0.000) 3.917 0.990 ( 3.804 -0.935 0.000) 3.917 1.006 ( -1.905 -1.150 0.000) 2.225 1.006 ( 1.905 -1.150 0.000) 2.225 1.037 ( -2.429 0.566 0.000) 2.494 1.037 ( 2.429 0.566 0.000) 2.494 1.061 ( -4.018 0.820 0.000) 4.101 1.061 ( 4.018 0.820 0.000) 4.101 1.118 ( -0.302 -0.426 0.000) 0.522 1.118 ( 0.302 -0.426 0.000) 0.522 1.151 ( -0.504 -2.832 0.000) 2.876 1.151 ( 0.504 -2.832 0.000) 2.876 1.195 ( -1.280 3.801 0.000) 4.011 1.195 ( 1.280 3.801 0.000) 4.011 1.251 ( -4.191 -3.072 0.000) 5.196 1.251 ( 4.191 -3.072 0.000) 5.196 1.271 ( -0.585 1.522 0.000) 1.631 1.271 ( 0.585 1.522 0.000) 1.631 1.304 ( -1.774 2.158 0.000) 2.794 1.304 ( 1.774 2.158 0.000) 2.794 1.497 ( -4.870 -6.798 0.000) 8.362 1.497 ( 4.870 -6.798 0.000) 8.362 1.656 ( -3.436 9.119 0.000) 9.745 1.656 ( 3.436 9.119 0.000) 9.745 1.677 ( -4.016 2.112 0.000) 4.537 1.677 ( 4.016 2.112 0.000) 4.537 1.852 ( -5.295 4.321 0.000) 6.834 1.852 ( 5.295 4.321 0.000) 6.834 1.921 ( -6.856 -0.698 0.000) 6.892 1.921 ( 6.856 -0.698 0.000) 6.892 2.061 ( -3.705 -0.988 0.000) 3.835 2.061 ( 3.705 -0.988 0.000) 3.835 2.102 ( -3.194 -0.533 0.000) 3.238 2.102 ( 3.194 -0.533 0.000) 3.238 2.185 ( -0.534 1.801 0.000) 1.879 2.185 ( 0.534 1.801 0.000) 1.879 2.233 ( -1.061 -1.114 0.000) 1.538 2.233 ( 1.061 -1.114 0.000) 1.538 2.301 ( -6.643 0.241 0.000) 6.647 2.301 ( 6.643 0.241 0.000) 6.647 2.375 ( -2.939 1.760 0.000) 3.426 2.375 ( 2.939 1.760 0.000) 3.426 2.473 ( -1.279 -1.331 0.000) 1.846 2.473 ( 1.279 -1.331 0.000) 1.846 2.602 ( -0.422 -1.451 0.000) 1.511 2.602 ( 0.422 -1.451 0.000) 1.511 2.649 ( -1.073 -2.702 0.000) 2.907 2.649 ( 1.073 -2.702 0.000) 2.907 2.699 ( -1.587 2.926 0.000) 3.329 2.699 ( 1.587 2.926 0.000) 3.329 2.901 ( -7.347 -2.007 0.000) 7.616 2.901 ( 7.347 -2.007 0.000) 7.616 3.410 ( -0.294 0.754 0.000) 0.809 3.410 ( 0.294 0.754 0.000) 0.809 3.461 ( -0.147 0.320 0.000) 0.353 3.461 ( 0.147 0.320 0.000) 0.353 3.488 ( -0.822 -0.868 0.000) 1.196 3.488 ( 0.822 -0.868 0.000) 1.196 3.535 ( -2.775 2.908 0.000) 4.020 3.535 ( 2.775 2.908 0.000) 4.020 3.556 ( -0.565 1.245 0.000) 1.367 3.556 ( 0.565 1.245 0.000) 1.367 3.577 ( -0.480 2.347 0.000) 2.396 3.577 ( 0.480 2.347 0.000) 2.396 3.585 ( -1.532 1.999 0.000) 2.519 3.585 ( 1.532 1.999 0.000) 2.519 3.708 ( -0.803 4.241 0.000) 4.316 3.708 ( 0.803 4.241 0.000) 4.316 3.878 ( -0.674 -1.340 0.000) 1.500 3.878 ( 0.674 -1.340 0.000) 1.500 3.936 ( -0.486 -2.417 0.000) 2.465 3.936 ( 0.486 -2.417 0.000) 2.465 4.069 ( -3.771 -4.729 0.000) 6.049 4.069 ( 3.771 -4.729 0.000) 6.049 4.235 ( -6.023 -15.094 0.000) 16.252 4.235 ( 6.023 -15.094 0.000) 16.252 4.602 ( -0.159 1.376 0.000) 1.386 4.602 ( 0.159 1.376 0.000) 1.386 4.825 ( -0.009 -0.190 0.000) 0.190 4.825 ( 0.009 -0.190 0.000) 0.190 5.131 ( -0.373 2.330 0.000) 2.360 5.131 ( 0.373 2.330 0.000) 2.360 5.247 ( -5.959 13.228 0.000) 14.508 5.247 ( 5.959 13.228 0.000) 14.508 5.468 ( -0.260 -3.126 0.000) 3.136 5.468 ( 0.260 -3.126 0.000) 3.136 5.811 ( -2.195 -13.101 0.000) 13.283 5.811 ( 2.195 -13.101 0.000) 13.283 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 8.345 0.000) 8.345 0.453 ( 0.000 7.833 0.000) 7.833 0.479 ( 0.000 1.282 0.000) 1.282 0.511 ( 0.000 4.399 0.000) 4.399 0.539 ( 0.000 5.680 0.000) 5.680 0.559 ( 0.000 5.461 0.000) 5.461 0.561 ( 0.000 4.958 0.000) 4.958 0.611 ( 0.000 -4.829 0.000) 4.829 0.613 ( 0.000 1.817 0.000) 1.817 0.652 ( 0.000 3.359 0.000) 3.359 0.665 ( 0.000 -0.469 0.000) 0.469 0.725 ( 0.000 -3.242 0.000) 3.242 0.734 ( 0.000 -4.479 0.000) 4.479 0.737 ( 0.000 3.914 0.000) 3.914 0.794 ( 0.000 13.298 0.000) 13.298 0.821 ( 0.000 -6.221 0.000) 6.221 0.826 ( 0.000 -0.680 0.000) 0.680 0.884 ( 0.000 2.603 0.000) 2.603 0.902 ( 0.000 3.097 0.000) 3.097 0.905 ( 0.000 0.421 0.000) 0.421 0.917 ( 0.000 -3.434 0.000) 3.434 0.939 ( 0.000 -2.206 0.000) 2.206 0.971 ( 0.000 -4.078 0.000) 4.078 0.974 ( 0.000 -0.104 0.000) 0.104 0.993 ( 0.000 -1.998 0.000) 1.998 0.996 ( 0.000 -0.523 0.000) 0.523 0.997 ( 0.000 -6.205 0.000) 6.205 1.058 ( 0.000 -0.751 0.000) 0.751 1.067 ( 0.000 -1.650 0.000) 1.650 1.079 ( 0.000 -2.595 0.000) 2.595 1.100 ( 0.000 -2.987 0.000) 2.987 1.111 ( 0.000 -4.634 0.000) 4.634 1.185 ( 0.000 2.205 0.000) 2.205 1.218 ( 0.000 3.112 0.000) 3.112 1.226 ( 0.000 0.289 0.000) 0.289 1.272 ( 0.000 -2.015 0.000) 2.015 1.311 ( 0.000 -2.551 0.000) 2.551 1.355 ( 0.000 -2.660 0.000) 2.660 1.447 ( 0.000 1.312 0.000) 1.312 1.448 ( 0.000 8.020 0.000) 8.020 1.469 ( 0.000 7.534 0.000) 7.534 1.488 ( 0.000 -9.662 0.000) 9.662 1.516 ( 0.000 8.457 0.000) 8.457 1.589 ( 0.000 5.202 0.000) 5.202 1.767 ( 0.000 12.372 0.000) 12.372 1.841 ( 0.000 -1.106 0.000) 1.106 1.843 ( 0.000 -5.884 0.000) 5.884 1.883 ( 0.000 -7.272 0.000) 7.272 2.001 ( 0.000 -1.579 0.000) 1.579 2.048 ( 0.000 6.387 0.000) 6.387 2.052 ( 0.000 0.086 0.000) 0.086 2.060 ( 0.000 0.603 0.000) 0.603 2.121 ( 0.000 -2.809 0.000) 2.809 2.127 ( 0.000 8.973 0.000) 8.973 2.132 ( 0.000 7.963 0.000) 7.963 2.172 ( 0.000 3.053 0.000) 3.053 2.200 ( 0.000 1.840 0.000) 1.840 2.208 ( 0.000 -6.150 0.000) 6.150 2.353 ( 0.000 -5.947 0.000) 5.947 2.363 ( 0.000 1.081 0.000) 1.081 2.372 ( 0.000 -4.133 0.000) 4.133 2.379 ( 0.000 4.040 0.000) 4.040 2.447 ( 0.000 -2.788 0.000) 2.788 2.455 ( 0.000 -7.630 0.000) 7.630 2.493 ( 0.000 0.178 0.000) 0.178 2.522 ( 0.000 -0.318 0.000) 0.318 2.666 ( 0.000 4.999 0.000) 4.999 2.694 ( 0.000 2.181 0.000) 2.181 2.748 ( 0.000 4.690 0.000) 4.690 2.770 ( 0.000 0.122 0.000) 0.122 2.816 ( 0.000 1.652 0.000) 1.652 2.875 ( 0.000 -7.439 0.000) 7.439 3.426 ( 0.000 0.476 0.000) 0.476 3.432 ( 0.000 2.435 0.000) 2.435 3.443 ( 0.000 -1.087 0.000) 1.087 3.481 ( 0.000 1.872 0.000) 1.872 3.484 ( 0.000 -0.136 0.000) 0.136 3.518 ( 0.000 3.610 0.000) 3.610 3.521 ( 0.000 -0.746 0.000) 0.746 3.548 ( 0.000 -1.575 0.000) 1.575 3.566 ( 0.000 1.500 0.000) 1.500 3.574 ( 0.000 -1.359 0.000) 1.359 3.594 ( 0.000 0.956 0.000) 0.956 3.621 ( 0.000 3.057 0.000) 3.057 3.643 ( 0.000 -1.464 0.000) 1.464 3.670 ( 0.000 2.704 0.000) 2.704 3.757 ( 0.000 0.292 0.000) 0.292 3.797 ( 0.000 2.729 0.000) 2.729 3.843 ( 0.000 -0.923 0.000) 0.923 3.860 ( 0.000 -3.778 0.000) 3.778 3.868 ( 0.000 -1.077 0.000) 1.077 3.892 ( 0.000 -2.414 0.000) 2.414 3.936 ( 0.000 -4.433 0.000) 4.433 3.941 ( 0.000 -7.419 0.000) 7.419 4.039 ( 0.000 -1.393 0.000) 1.393 4.081 ( 0.000 -6.763 0.000) 6.763 4.634 ( 0.000 2.564 0.000) 2.564 4.648 ( 0.000 2.766 0.000) 2.766 4.816 ( 0.000 -0.893 0.000) 0.893 4.816 ( 0.000 -0.750 0.000) 0.750 5.161 ( 0.000 1.950 0.000) 1.950 5.168 ( 0.000 2.064 0.000) 2.064 5.397 ( 0.000 -3.041 0.000) 3.041 5.402 ( 0.000 7.643 0.000) 7.643 5.404 ( 0.000 -3.405 0.000) 3.405 5.423 ( 0.000 -5.716 0.000) 5.716 5.568 ( 0.000 -12.982 0.000) 12.982 5.578 ( 0.000 -3.094 0.000) 3.094 ======================= Grid point 7 (6/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -1.849 8.766 0.000) 8.959 0.398 ( 1.849 8.766 0.000) 8.959 0.444 ( -2.863 7.555 0.000) 8.079 0.444 ( 2.863 7.555 0.000) 8.079 0.565 ( -3.618 2.051 0.000) 4.159 0.565 ( 3.618 2.051 0.000) 4.159 0.592 ( -1.191 3.890 0.000) 4.068 0.592 ( 1.191 3.890 0.000) 4.068 0.682 ( -1.237 -1.335 0.000) 1.820 0.682 ( 1.237 -1.335 0.000) 1.820 0.738 ( -5.310 -0.259 0.000) 5.317 0.738 ( 5.310 -0.259 0.000) 5.317 0.758 ( -3.626 -0.030 0.000) 3.626 0.758 ( 3.626 -0.030 0.000) 3.626 0.777 ( -1.041 -1.084 0.000) 1.503 0.777 ( 1.041 -1.084 0.000) 1.503 0.822 ( -0.875 2.389 0.000) 2.544 0.822 ( 0.875 2.389 0.000) 2.544 0.869 ( -0.166 1.274 0.000) 1.284 0.869 ( 0.166 1.274 0.000) 1.284 0.910 ( -2.186 -2.406 0.000) 3.250 0.910 ( 2.186 -2.406 0.000) 3.250 0.979 ( -1.816 -3.514 0.000) 3.955 0.979 ( 1.816 -3.514 0.000) 3.955 1.024 ( -2.084 -2.872 0.000) 3.549 1.024 ( 2.084 -2.872 0.000) 3.549 1.052 ( -0.158 -2.018 0.000) 2.024 1.052 ( 0.158 -2.018 0.000) 2.024 1.072 ( -2.632 -0.307 0.000) 2.649 1.072 ( 2.632 -0.307 0.000) 2.649 1.109 ( -1.101 -1.531 0.000) 1.886 1.109 ( 1.101 -1.531 0.000) 1.886 1.171 ( -6.113 -3.177 0.000) 6.889 1.171 ( 6.113 -3.177 0.000) 6.889 1.278 ( -0.530 -0.113 0.000) 0.542 1.278 ( 0.530 -0.113 0.000) 0.542 1.340 ( -3.654 3.856 0.000) 5.312 1.340 ( 3.654 3.856 0.000) 5.312 1.358 ( -2.734 -0.549 0.000) 2.788 1.358 ( 2.734 -0.549 0.000) 2.788 1.501 ( -1.062 12.951 0.000) 12.995 1.501 ( 1.062 12.951 0.000) 12.995 1.622 ( -7.239 -3.438 0.000) 8.013 1.622 ( 7.239 -3.438 0.000) 8.013 1.756 ( -8.078 -8.093 0.000) 11.435 1.756 ( 8.078 -8.093 0.000) 11.435 1.904 ( -7.968 9.576 0.000) 12.457 1.904 ( 7.968 9.576 0.000) 12.457 1.990 ( -4.211 1.677 0.000) 4.533 1.990 ( 4.211 1.677 0.000) 4.533 2.047 ( -0.428 0.768 0.000) 0.879 2.047 ( 0.428 0.768 0.000) 0.879 2.088 ( -1.777 0.681 0.000) 1.902 2.088 ( 1.777 0.681 0.000) 1.902 2.205 ( -1.283 -1.946 0.000) 2.331 2.205 ( 1.283 -1.946 0.000) 2.331 2.266 ( -2.084 5.397 0.000) 5.785 2.266 ( 2.084 5.397 0.000) 5.785 2.295 ( -1.979 0.403 0.000) 2.019 2.295 ( 1.979 0.403 0.000) 2.019 2.388 ( -0.718 -9.815 0.000) 9.841 2.388 ( 0.718 -9.815 0.000) 9.841 2.455 ( -2.933 4.980 0.000) 5.779 2.455 ( 2.933 4.980 0.000) 5.779 2.490 ( -1.437 -3.832 0.000) 4.092 2.490 ( 1.437 -3.832 0.000) 4.092 2.672 ( -0.877 3.037 0.000) 3.161 2.672 ( 0.877 3.037 0.000) 3.161 2.774 ( -0.943 3.010 0.000) 3.155 2.774 ( 0.943 3.010 0.000) 3.155 2.847 ( -2.170 -3.607 0.000) 4.210 2.847 ( 2.170 -3.607 0.000) 4.210 3.427 ( -0.100 0.631 0.000) 0.639 3.427 ( 0.100 0.631 0.000) 0.639 3.466 ( -1.105 0.512 0.000) 1.218 3.466 ( 1.105 0.512 0.000) 1.218 3.495 ( -0.755 1.617 0.000) 1.784 3.495 ( 0.755 1.617 0.000) 1.784 3.540 ( -0.652 -0.786 0.000) 1.022 3.540 ( 0.652 -0.786 0.000) 1.022 3.577 ( -0.845 -0.581 0.000) 1.026 3.577 ( 0.845 -0.581 0.000) 1.026 3.603 ( -1.696 1.602 0.000) 2.333 3.603 ( 1.696 1.602 0.000) 2.333 3.649 ( -3.253 3.777 0.000) 4.984 3.649 ( 3.253 3.777 0.000) 4.984 3.753 ( -2.420 -0.333 0.000) 2.442 3.753 ( 2.420 -0.333 0.000) 2.442 3.849 ( -0.579 -1.580 0.000) 1.683 3.849 ( 0.579 -1.580 0.000) 1.683 3.886 ( -0.556 -2.410 0.000) 2.474 3.886 ( 0.556 -2.410 0.000) 2.474 3.966 ( -1.135 -6.146 0.000) 6.250 3.966 ( 1.135 -6.146 0.000) 6.250 4.056 ( -1.867 -3.902 0.000) 4.325 4.056 ( 1.867 -3.902 0.000) 4.325 4.642 ( -0.499 2.801 0.000) 2.845 4.642 ( 0.499 2.801 0.000) 2.845 4.816 ( -0.002 -0.828 0.000) 0.828 4.816 ( 0.002 -0.828 0.000) 0.828 5.176 ( -0.204 2.288 0.000) 2.297 5.176 ( 0.204 2.288 0.000) 2.297 5.371 ( -0.240 0.294 0.000) 0.380 5.371 ( 0.240 0.294 0.000) 0.380 5.407 ( -0.036 -2.557 0.000) 2.557 5.407 ( 0.036 -2.557 0.000) 2.557 5.592 ( -0.526 -8.095 0.000) 8.112 5.592 ( 0.526 -8.095 0.000) 8.112 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 -5.350 0.000) 5.350 0.495 ( 0.000 5.350 0.000) 5.350 0.524 ( 0.000 -1.573 0.000) 1.573 0.524 ( 0.000 1.573 0.000) 1.573 0.615 ( 0.000 -4.429 0.000) 4.429 0.615 ( 0.000 4.429 0.000) 4.429 0.633 ( 0.000 -0.450 0.000) 0.450 0.633 ( 0.000 0.450 0.000) 0.450 0.655 ( 0.000 -0.156 0.000) 0.156 0.655 ( 0.000 0.156 0.000) 0.156 0.674 ( 0.000 -5.887 0.000) 5.887 0.674 ( 0.000 5.887 0.000) 5.887 0.739 ( 0.000 -3.532 0.000) 3.532 0.739 ( 0.000 3.532 0.000) 3.532 0.752 ( 0.000 -5.970 0.000) 5.970 0.752 ( 0.000 5.970 0.000) 5.970 0.861 ( 0.000 -2.303 0.000) 2.303 0.861 ( 0.000 2.303 0.000) 2.303 0.898 ( 0.000 -0.562 0.000) 0.562 0.898 ( 0.000 0.562 0.000) 0.562 0.929 ( 0.000 -2.912 0.000) 2.912 0.929 ( 0.000 2.912 0.000) 2.912 0.968 ( 0.000 -0.899 0.000) 0.899 0.968 ( 0.000 0.899 0.000) 0.899 0.989 ( 0.000 -0.342 0.000) 0.342 0.989 ( 0.000 0.342 0.000) 0.342 1.026 ( 0.000 -3.281 0.000) 3.281 1.026 ( 0.000 3.281 0.000) 3.281 1.032 ( 0.000 -1.282 0.000) 1.282 1.032 ( 0.000 1.282 0.000) 1.282 1.060 ( 0.000 -0.006 0.000) 0.006 1.060 ( 0.000 0.006 0.000) 0.006 1.233 ( 0.000 -2.254 0.000) 2.254 1.233 ( 0.000 2.254 0.000) 2.254 1.274 ( 0.000 -0.581 0.000) 0.581 1.274 ( 0.000 0.581 0.000) 0.581 1.317 ( 0.000 -4.165 0.000) 4.165 1.317 ( 0.000 4.165 0.000) 4.165 1.331 ( 0.000 -5.577 0.000) 5.577 1.331 ( 0.000 5.577 0.000) 5.577 1.594 ( 0.000 -1.076 0.000) 1.076 1.594 ( 0.000 1.076 0.000) 1.076 1.693 ( 0.000 -9.261 0.000) 9.261 1.693 ( 0.000 9.261 0.000) 9.261 1.730 ( 0.000 -5.090 0.000) 5.090 1.730 ( 0.000 5.090 0.000) 5.090 1.864 ( 0.000 -11.518 0.000) 11.518 1.864 ( 0.000 11.518 0.000) 11.518 2.033 ( 0.000 -9.779 0.000) 9.779 2.033 ( 0.000 9.779 0.000) 9.779 2.072 ( 0.000 -0.657 0.000) 0.657 2.072 ( 0.000 0.657 0.000) 0.657 2.078 ( 0.000 -1.826 0.000) 1.826 2.078 ( 0.000 1.826 0.000) 1.826 2.250 ( 0.000 -4.372 0.000) 4.372 2.250 ( 0.000 4.372 0.000) 4.372 2.261 ( 0.000 -4.829 0.000) 4.829 2.261 ( 0.000 4.829 0.000) 4.829 2.284 ( 0.000 -5.581 0.000) 5.581 2.284 ( 0.000 5.581 0.000) 5.581 2.319 ( 0.000 -7.489 0.000) 7.489 2.319 ( 0.000 7.489 0.000) 7.489 2.473 ( 0.000 -2.667 0.000) 2.667 2.473 ( 0.000 2.667 0.000) 2.667 2.480 ( 0.000 -3.919 0.000) 3.919 2.480 ( 0.000 3.919 0.000) 3.919 2.745 ( 0.000 -2.929 0.000) 2.929 2.745 ( 0.000 2.929 0.000) 2.929 2.757 ( 0.000 -4.812 0.000) 4.812 2.757 ( 0.000 4.812 0.000) 4.812 2.816 ( 0.000 -1.866 0.000) 1.866 2.816 ( 0.000 1.866 0.000) 1.866 3.430 ( 0.000 -0.263 0.000) 0.263 3.430 ( 0.000 0.263 0.000) 0.263 3.497 ( 0.000 -3.787 0.000) 3.787 3.497 ( 0.000 3.787 0.000) 3.787 3.497 ( 0.000 -1.350 0.000) 1.350 3.497 ( 0.000 1.350 0.000) 1.350 3.528 ( 0.000 -2.838 0.000) 2.838 3.528 ( 0.000 2.838 0.000) 2.838 3.592 ( 0.000 -3.728 0.000) 3.728 3.592 ( 0.000 3.728 0.000) 3.728 3.594 ( 0.000 -1.059 0.000) 1.059 3.594 ( 0.000 1.059 0.000) 1.059 3.666 ( 0.000 -1.739 0.000) 1.739 3.666 ( 0.000 1.739 0.000) 1.739 3.799 ( 0.000 -2.750 0.000) 2.750 3.799 ( 0.000 2.750 0.000) 2.750 3.835 ( 0.000 -2.910 0.000) 2.910 3.835 ( 0.000 2.910 0.000) 2.910 3.861 ( 0.000 -3.105 0.000) 3.105 3.861 ( 0.000 3.105 0.000) 3.105 3.862 ( 0.000 -0.633 0.000) 0.633 3.862 ( 0.000 0.633 0.000) 0.633 4.029 ( 0.000 -0.168 0.000) 0.168 4.029 ( 0.000 0.168 0.000) 0.168 4.676 ( 0.000 -0.803 0.000) 0.803 4.676 ( 0.000 0.803 0.000) 0.803 4.802 ( 0.000 -0.156 0.000) 0.156 4.802 ( 0.000 0.156 0.000) 0.156 5.185 ( 0.000 -0.318 0.000) 0.318 5.185 ( 0.000 0.318 0.000) 0.318 5.369 ( 0.000 -0.154 0.000) 0.154 5.369 ( 0.000 0.154 0.000) 0.154 5.396 ( 0.000 -4.416 0.000) 4.416 5.396 ( 0.000 4.416 0.000) 4.416 5.509 ( 0.000 -4.388 0.000) 4.388 5.509 ( 0.000 4.388 0.000) 4.388 ======================= Grid point 11 (8/32) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -0.000 0.000 0.000) 0.000 0.513 ( 0.000 0.000 0.000) 0.000 0.515 ( -0.000 -0.000 0.000) 0.000 0.515 ( 0.000 -0.000 0.000) 0.000 0.598 ( -0.000 0.000 0.000) 0.000 0.598 ( 0.000 0.000 0.000) 0.000 0.601 ( -0.000 -0.000 0.000) 0.000 0.601 ( 0.000 -0.000 0.000) 0.000 0.667 ( -0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.710 ( -0.000 0.000 0.000) 0.000 0.710 ( 0.000 0.000 0.000) 0.000 0.786 ( -0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.803 ( -0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.808 ( -0.000 -0.000 0.000) 0.000 0.808 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.904 ( -0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.980 ( -0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.981 ( -0.000 -0.000 0.000) 0.000 0.981 ( 0.000 -0.000 0.000) 0.000 1.017 ( -0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.120 ( -0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.121 ( -0.000 -0.000 0.000) 0.000 1.121 ( 0.000 -0.000 0.000) 0.000 1.230 ( -0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.360 ( -0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 -0.000 0.000) 0.000 1.495 ( 0.000 -0.000 0.000) 0.000 1.497 ( -0.000 0.000 0.000) 0.000 1.497 ( -0.000 0.000 0.000) 0.000 1.631 ( -0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.839 ( -0.000 -0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.049 ( -0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.112 ( -0.000 -0.000 0.000) 0.000 2.112 ( 0.000 -0.000 0.000) 0.000 2.143 ( -0.000 0.000 0.000) 0.000 2.143 ( -0.000 0.000 0.000) 0.000 2.190 ( -0.935 -4.960 0.000) 5.047 2.190 ( 0.935 -4.960 0.000) 5.047 2.190 ( -0.935 4.960 0.000) 5.047 2.190 ( 0.935 4.960 0.000) 5.047 2.290 ( -0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.511 ( -0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.546 ( -0.000 -0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.623 ( -0.000 0.000 0.000) 0.000 3.623 ( -0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.702 ( -0.000 0.000 0.000) 0.000 3.726 ( 0.000 -0.000 0.000) 0.000 3.726 ( 0.000 -0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.862 ( -0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.894 ( -0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 4.033 ( -0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.350 ( -0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.530 ( -0.000 0.000 0.000) 0.000 5.530 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.000 0.000 9.683) 9.683 0.223 ( 0.000 0.000 10.083) 10.083 0.428 ( 0.000 0.000 2.872) 2.872 0.486 ( 0.000 0.000 9.222) 9.222 0.493 ( 0.000 0.000 -1.760) 1.760 0.503 ( 0.000 0.000 0.787) 0.787 0.507 ( 0.000 0.000 5.902) 5.902 0.530 ( 0.000 0.000 5.471) 5.471 0.602 ( 0.000 0.000 1.071) 1.071 0.604 ( 0.000 0.000 1.105) 1.105 0.607 ( 0.000 0.000 2.639) 2.639 0.642 ( 0.000 0.000 -3.287) 3.287 0.764 ( 0.000 0.000 1.515) 1.515 0.797 ( 0.000 0.000 -0.115) 0.115 0.798 ( 0.000 0.000 -1.453) 1.453 0.836 ( 0.000 0.000 -5.567) 5.567 0.872 ( 0.000 0.000 -0.084) 0.084 0.895 ( 0.000 0.000 2.683) 2.683 0.899 ( 0.000 0.000 -0.254) 0.254 0.902 ( 0.000 0.000 -3.519) 3.519 0.921 ( 0.000 0.000 -0.231) 0.231 0.943 ( 0.000 0.000 -2.838) 2.838 0.962 ( 0.000 0.000 0.892) 0.892 0.974 ( 0.000 0.000 -1.426) 1.426 1.007 ( 0.000 0.000 -0.962) 0.962 1.028 ( 0.000 0.000 1.337) 1.337 1.077 ( 0.000 0.000 -1.141) 1.141 1.102 ( 0.000 0.000 -5.018) 5.018 1.112 ( 0.000 0.000 -0.996) 0.996 1.121 ( 0.000 0.000 1.000) 1.000 1.140 ( 0.000 0.000 2.491) 2.491 1.143 ( 0.000 0.000 -1.956) 1.956 1.157 ( 0.000 0.000 3.343) 3.343 1.225 ( 0.000 0.000 0.428) 0.428 1.232 ( 0.000 0.000 -2.376) 2.376 1.243 ( 0.000 0.000 -1.479) 1.479 1.291 ( 0.000 0.000 -0.400) 0.400 1.306 ( 0.000 0.000 7.048) 7.048 1.356 ( 0.000 0.000 1.100) 1.100 1.416 ( 0.000 0.000 -1.357) 1.357 1.433 ( 0.000 0.000 7.647) 7.647 1.464 ( 0.000 0.000 -14.618) 14.618 1.472 ( 0.000 0.000 6.520) 6.520 1.504 ( 0.000 0.000 -2.452) 2.452 1.622 ( 0.000 0.000 0.930) 0.930 1.722 ( 0.000 0.000 -3.784) 3.784 1.801 ( 0.000 0.000 -1.932) 1.932 1.833 ( 0.000 0.000 -2.940) 2.940 1.973 ( 0.000 0.000 2.740) 2.740 1.979 ( 0.000 0.000 4.055) 4.055 2.060 ( 0.000 0.000 7.124) 7.124 2.102 ( 0.000 0.000 -0.562) 0.562 2.109 ( 0.000 0.000 -3.615) 3.615 2.144 ( 0.000 0.000 0.303) 0.303 2.150 ( 0.000 0.000 -0.669) 0.669 2.161 ( 0.000 0.000 -0.454) 0.454 2.172 ( 0.000 0.000 7.439) 7.439 2.297 ( 0.000 0.000 5.153) 5.153 2.301 ( 0.000 0.000 -6.050) 6.050 2.320 ( 0.000 0.000 4.043) 4.043 2.378 ( 0.000 0.000 -5.363) 5.363 2.385 ( 0.000 0.000 5.215) 5.215 2.409 ( 0.000 0.000 -8.108) 8.108 2.523 ( 0.000 0.000 -3.892) 3.892 2.540 ( 0.000 0.000 -0.122) 0.122 2.634 ( 0.000 0.000 0.183) 0.183 2.649 ( 0.000 0.000 -1.194) 1.194 2.661 ( 0.000 0.000 -0.689) 0.689 2.708 ( 0.000 0.000 -1.045) 1.045 2.756 ( 0.000 0.000 4.669) 4.669 2.779 ( 0.000 0.000 2.247) 2.247 3.012 ( 0.000 0.000 -1.964) 1.964 3.399 ( 0.000 0.000 -2.646) 2.646 3.417 ( 0.000 0.000 0.694) 0.694 3.422 ( 0.000 0.000 -1.830) 1.830 3.425 ( 0.000 0.000 1.842) 1.842 3.470 ( 0.000 0.000 -2.562) 2.562 3.488 ( 0.000 0.000 1.046) 1.046 3.505 ( 0.000 0.000 1.815) 1.815 3.520 ( 0.000 0.000 -1.661) 1.661 3.525 ( 0.000 0.000 -0.986) 0.986 3.538 ( 0.000 0.000 1.708) 1.708 3.546 ( 0.000 0.000 2.961) 2.961 3.572 ( 0.000 0.000 -0.807) 0.807 3.630 ( 0.000 0.000 3.270) 3.270 3.663 ( 0.000 0.000 0.803) 0.803 3.699 ( 0.000 0.000 2.851) 2.851 3.801 ( 0.000 0.000 0.150) 0.150 3.858 ( 0.000 0.000 -1.226) 1.226 3.931 ( 0.000 0.000 1.428) 1.428 3.936 ( 0.000 0.000 -0.007) 0.007 3.986 ( 0.000 0.000 0.873) 0.873 4.026 ( 0.000 0.000 3.541) 3.541 4.061 ( 0.000 0.000 -3.174) 3.174 4.113 ( 0.000 0.000 -5.662) 5.662 4.246 ( 0.000 0.000 -14.541) 14.541 4.592 ( 0.000 0.000 0.751) 0.751 4.600 ( 0.000 0.000 1.444) 1.444 4.983 ( 0.000 0.000 1.930) 1.930 4.989 ( 0.000 0.000 2.107) 2.107 4.997 ( 0.000 0.000 2.130) 2.130 5.083 ( 0.000 0.000 -2.669) 2.669 5.214 ( 0.000 0.000 9.793) 9.793 5.509 ( 0.000 0.000 1.200) 1.200 5.531 ( 0.000 0.000 2.262) 2.262 5.532 ( 0.000 0.000 -6.677) 6.677 5.635 ( 0.000 0.000 -0.447) 0.447 5.800 ( 0.000 0.000 -12.994) 12.994 ======================= Grid point 22 (10/32) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -7.758 0.000 6.090) 9.863 0.327 ( 7.758 0.000 6.090) 9.863 0.359 ( -8.608 0.000 2.979) 9.109 0.359 ( 8.608 0.000 2.979) 9.109 0.462 ( -3.731 0.000 0.148) 3.734 0.462 ( 3.731 0.000 0.148) 3.734 0.543 ( -2.048 0.000 1.081) 2.316 0.543 ( 2.048 0.000 1.081) 2.316 0.646 ( -4.786 0.000 7.243) 8.681 0.646 ( 4.786 0.000 7.243) 8.681 0.669 ( -2.974 0.000 3.002) 4.226 0.669 ( 2.974 0.000 3.002) 4.226 0.708 ( -5.285 0.000 0.209) 5.289 0.708 ( 5.285 0.000 0.209) 5.289 0.757 ( -4.836 0.000 -4.127) 6.358 0.757 ( 4.836 0.000 -4.127) 6.358 0.915 ( -2.218 0.000 0.164) 2.224 0.915 ( 2.218 0.000 0.164) 2.224 0.923 ( -2.836 0.000 1.336) 3.135 0.923 ( 2.836 0.000 1.336) 3.135 0.977 ( -3.651 0.000 -3.226) 4.872 0.977 ( 3.651 0.000 -3.226) 4.872 0.981 ( -4.603 0.000 -0.097) 4.604 0.981 ( 4.603 0.000 -0.097) 4.604 1.027 ( -4.998 0.000 -0.999) 5.096 1.027 ( 4.998 0.000 -0.999) 5.096 1.035 ( -5.025 0.000 -0.092) 5.026 1.035 ( 5.025 0.000 -0.092) 5.026 1.112 ( -2.676 0.000 0.024) 2.676 1.112 ( 2.676 0.000 0.024) 2.676 1.121 ( -2.493 0.000 -0.745) 2.602 1.121 ( 2.493 0.000 -0.745) 2.602 1.207 ( -0.490 0.000 0.613) 0.785 1.207 ( 0.490 0.000 0.613) 0.785 1.225 ( -1.431 0.000 -0.821) 1.649 1.225 ( 1.431 0.000 -0.821) 1.649 1.325 ( -1.981 0.000 1.810) 2.683 1.325 ( 1.981 0.000 1.810) 2.683 1.388 ( -2.318 0.000 -2.669) 3.535 1.388 ( 2.318 0.000 -2.669) 3.535 1.477 ( -12.970 0.000 -2.343) 13.180 1.477 ( 12.970 0.000 -2.343) 13.180 1.536 ( -5.853 0.000 -1.685) 6.091 1.536 ( 5.853 0.000 -1.685) 6.091 1.617 ( -6.961 0.000 -2.881) 7.533 1.617 ( 6.961 0.000 -2.881) 7.533 1.739 ( -11.861 0.000 6.860) 13.702 1.739 ( 11.861 0.000 6.860) 13.702 2.071 ( -3.039 0.000 -0.590) 3.096 2.071 ( 3.039 0.000 -0.590) 3.096 2.099 ( -4.819 0.000 -1.600) 5.077 2.099 ( 4.819 0.000 -1.600) 5.077 2.111 ( -3.277 0.000 5.778) 6.642 2.111 ( 3.277 0.000 5.778) 6.642 2.148 ( -1.375 0.000 -0.301) 1.407 2.148 ( 1.375 0.000 -0.301) 1.407 2.215 ( -3.988 0.000 -2.735) 4.836 2.215 ( 3.988 0.000 -2.735) 4.836 2.349 ( -3.350 0.000 5.028) 6.042 2.349 ( 3.350 0.000 5.028) 6.042 2.386 ( -7.860 0.000 0.883) 7.909 2.386 ( 7.860 0.000 0.883) 7.909 2.446 ( -2.307 0.000 -4.652) 5.192 2.446 ( 2.307 0.000 -4.652) 5.192 2.517 ( -6.648 0.000 -5.016) 8.328 2.517 ( 6.648 0.000 -5.016) 8.328 2.639 ( -4.959 0.000 2.271) 5.454 2.639 ( 4.959 0.000 2.271) 5.454 2.787 ( -1.101 0.000 2.301) 2.551 2.787 ( 1.101 0.000 2.301) 2.551 2.907 ( -8.685 0.000 -1.271) 8.778 2.907 ( 8.685 0.000 -1.271) 8.778 3.406 ( -0.560 0.000 -1.673) 1.764 3.406 ( 0.560 0.000 -1.673) 1.764 3.425 ( -0.070 0.000 0.715) 0.719 3.425 ( 0.070 0.000 0.715) 0.719 3.487 ( -1.421 0.000 -2.128) 2.559 3.487 ( 1.421 0.000 -2.128) 2.559 3.497 ( -0.572 0.000 1.273) 1.395 3.497 ( 0.572 0.000 1.273) 1.395 3.542 ( -0.271 0.000 2.480) 2.494 3.542 ( 0.271 0.000 2.480) 2.494 3.550 ( -1.272 0.000 -0.394) 1.332 3.550 ( 1.272 0.000 -0.394) 1.332 3.655 ( -1.353 0.000 2.005) 2.419 3.655 ( 1.353 0.000 2.005) 2.419 3.703 ( -1.416 0.000 5.198) 5.387 3.703 ( 1.416 0.000 5.198) 5.387 3.879 ( -1.770 0.000 -0.662) 1.890 3.879 ( 1.770 0.000 -0.662) 1.890 3.996 ( -2.359 0.000 2.538) 3.465 3.996 ( 2.359 0.000 2.538) 3.465 4.067 ( -3.183 0.000 -4.472) 5.489 4.067 ( 3.183 0.000 -4.472) 5.489 4.191 ( -5.361 0.000 -12.769) 13.849 4.191 ( 5.361 0.000 -12.769) 13.849 4.596 ( -0.272 0.000 1.095) 1.128 4.596 ( 0.272 0.000 1.095) 1.128 4.993 ( -0.256 0.000 2.123) 2.139 4.993 ( 0.256 0.000 2.123) 2.139 5.032 ( -3.729 0.000 -0.648) 3.785 5.032 ( 3.729 0.000 -0.648) 3.785 5.263 ( -5.993 0.000 13.016) 14.329 5.263 ( 5.993 0.000 13.016) 14.329 5.520 ( -0.744 0.000 1.736) 1.889 5.520 ( 0.744 0.000 1.736) 1.889 5.786 ( -2.202 0.000 -13.310) 13.491 5.786 ( 2.202 0.000 -13.310) 13.491 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 0.000 7.229 8.122) 10.873 0.316 ( 0.000 7.668 5.045) 9.179 0.422 ( 0.000 0.620 1.652) 1.765 0.495 ( 0.000 0.579 0.395) 0.701 0.510 ( 0.000 1.689 1.964) 2.591 0.528 ( 0.000 2.695 0.595) 2.760 0.538 ( 0.000 3.018 5.120) 5.943 0.596 ( 0.000 5.409 1.634) 5.651 0.616 ( 0.000 1.270 0.690) 1.445 0.632 ( 0.000 2.605 1.311) 2.917 0.655 ( 0.000 7.031 8.367) 10.929 0.658 ( 0.000 0.533 -0.037) 0.534 0.751 ( 0.000 -1.825 2.569) 3.152 0.784 ( 0.000 -2.814 -2.897) 4.039 0.823 ( 0.000 1.818 -1.070) 2.110 0.827 ( 0.000 0.430 -1.462) 1.524 0.830 ( 0.000 0.178 1.108) 1.122 0.836 ( 0.000 -4.469 -1.147) 4.614 0.875 ( 0.000 -0.407 0.056) 0.410 0.896 ( 0.000 -3.238 -0.113) 3.240 0.912 ( 0.000 1.105 -0.024) 1.105 0.939 ( 0.000 -0.336 -1.489) 1.526 0.970 ( 0.000 0.196 0.324) 0.379 0.999 ( 0.000 0.331 -1.258) 1.301 1.035 ( 0.000 -5.571 -6.172) 8.315 1.045 ( 0.000 1.422 -1.301) 1.927 1.060 ( 0.000 -1.364 1.019) 1.703 1.095 ( 0.000 -2.363 0.807) 2.497 1.100 ( 0.000 1.305 2.900) 3.180 1.112 ( 0.000 -1.872 -0.605) 1.968 1.147 ( 0.000 1.460 -1.656) 2.208 1.158 ( 0.000 0.680 -0.100) 0.688 1.163 ( 0.000 1.997 2.578) 3.261 1.221 ( 0.000 -3.150 -1.542) 3.507 1.233 ( 0.000 1.413 -0.575) 1.526 1.253 ( 0.000 -4.531 -2.392) 5.124 1.255 ( 0.000 0.402 -0.113) 0.418 1.293 ( 0.000 4.897 -0.644) 4.940 1.304 ( 0.000 2.340 -1.018) 2.552 1.434 ( 0.000 1.322 -3.439) 3.684 1.445 ( 0.000 -6.909 1.834) 7.148 1.495 ( 0.000 2.633 2.740) 3.800 1.503 ( 0.000 2.575 4.516) 5.199 1.583 ( 0.000 9.885 -8.796) 13.232 1.674 ( 0.000 5.802 3.688) 6.875 1.701 ( 0.000 0.434 1.021) 1.109 1.859 ( 0.000 2.225 -3.563) 4.200 1.895 ( 0.000 -3.590 -3.418) 4.957 1.942 ( 0.000 3.210 -0.377) 3.232 1.948 ( 0.000 0.151 1.055) 1.066 2.016 ( 0.000 -2.960 4.436) 5.333 2.047 ( 0.000 -4.090 -1.436) 4.335 2.107 ( 0.000 -0.640 0.730) 0.971 2.115 ( 0.000 -0.841 -2.544) 2.680 2.163 ( 0.000 0.680 5.558) 5.600 2.206 ( 0.000 3.285 -0.905) 3.407 2.221 ( 0.000 3.972 4.141) 5.737 2.274 ( 0.000 0.749 1.515) 1.690 2.309 ( 0.000 -0.445 1.426) 1.494 2.354 ( 0.000 -1.496 2.459) 2.878 2.383 ( 0.000 2.289 -0.301) 2.308 2.411 ( 0.000 2.014 -3.165) 3.752 2.429 ( 0.000 0.995 -7.645) 7.709 2.507 ( 0.000 -2.222 -0.341) 2.248 2.549 ( 0.000 0.858 2.681) 2.815 2.615 ( 0.000 -8.063 -1.441) 8.191 2.629 ( 0.000 0.405 0.820) 0.915 2.643 ( 0.000 0.085 -1.888) 1.890 2.662 ( 0.000 0.652 0.447) 0.790 2.792 ( 0.000 1.849 2.250) 2.912 2.794 ( 0.000 2.914 2.967) 4.159 2.969 ( 0.000 -5.269 -2.739) 5.938 3.419 ( 0.000 1.434 -2.538) 2.915 3.424 ( 0.000 0.464 1.365) 1.441 3.432 ( 0.000 1.069 0.875) 1.382 3.442 ( 0.000 1.327 -3.428) 3.676 3.443 ( 0.000 -0.718 -0.799) 1.075 3.498 ( 0.000 -1.262 0.658) 1.423 3.498 ( 0.000 -0.742 -0.116) 0.751 3.528 ( 0.000 1.318 1.540) 2.027 3.531 ( 0.000 2.732 -1.392) 3.066 3.544 ( 0.000 0.627 -0.401) 0.744 3.590 ( 0.000 2.539 0.435) 2.576 3.619 ( 0.000 2.843 0.490) 2.885 3.651 ( 0.000 1.993 2.036) 2.849 3.653 ( 0.000 -1.007 -0.223) 1.031 3.711 ( 0.000 1.086 2.044) 2.314 3.787 ( 0.000 -1.189 -0.011) 1.189 3.863 ( 0.000 0.412 -0.162) 0.443 3.885 ( 0.000 -4.228 -0.860) 4.314 3.931 ( 0.000 0.310 2.586) 2.604 3.973 ( 0.000 -2.025 1.212) 2.360 3.979 ( 0.000 -3.816 1.638) 4.152 4.045 ( 0.000 -4.220 -5.283) 6.762 4.095 ( 0.000 -0.048 0.378) 0.381 4.154 ( 0.000 -7.892 -9.682) 12.491 4.610 ( 0.000 1.768 0.800) 1.941 4.615 ( 0.000 1.338 1.459) 1.980 4.861 ( 0.000 -3.789 1.993) 4.281 4.887 ( 0.000 -5.327 2.817) 6.026 5.150 ( 0.000 3.024 -0.639) 3.091 5.161 ( 0.000 7.290 -3.944) 8.289 5.217 ( 0.000 -0.131 6.805) 6.806 5.435 ( 0.000 -6.562 0.953) 6.631 5.483 ( 0.000 -3.344 -2.848) 4.392 5.506 ( 0.000 -0.775 1.244) 1.466 5.640 ( 0.000 -2.876 -2.203) 3.622 5.717 ( 0.000 -6.633 -7.554) 10.053 ======================= Grid point 25 (12/32) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -5.705 4.138 6.164) 9.363 0.330 ( 5.705 4.138 6.164) 9.363 0.415 ( -4.813 3.162 5.957) 8.285 0.415 ( 4.813 3.162 5.957) 8.285 0.495 ( -4.679 3.346 -0.462) 5.771 0.495 ( 4.679 3.346 -0.462) 5.771 0.564 ( -2.612 2.188 1.262) 3.634 0.564 ( 2.612 2.188 1.262) 3.634 0.674 ( -3.367 1.275 2.428) 4.343 0.674 ( 3.367 1.275 2.428) 4.343 0.691 ( -4.589 1.849 0.760) 5.006 0.691 ( 4.589 1.849 0.760) 5.006 0.727 ( -1.231 0.488 0.177) 1.336 0.727 ( 1.231 0.488 0.177) 1.336 0.763 ( -1.160 3.427 0.522) 3.655 0.763 ( 1.160 3.427 0.522) 3.655 0.856 ( -3.612 -1.316 0.683) 3.904 0.856 ( 3.612 -1.316 0.683) 3.904 0.902 ( -3.022 -4.799 -1.119) 5.781 0.902 ( 3.022 -4.799 -1.119) 5.781 0.983 ( -2.431 -1.080 -1.509) 3.058 0.983 ( 2.431 -1.080 -1.509) 3.058 1.000 ( -2.587 -1.473 -1.710) 3.433 1.000 ( 2.587 -1.473 -1.710) 3.433 1.034 ( -2.184 0.184 -2.303) 3.179 1.034 ( 2.184 0.184 -2.303) 3.179 1.043 ( -2.525 1.416 -1.131) 3.108 1.043 ( 2.525 1.416 -1.131) 3.108 1.090 ( -2.290 -1.379 1.299) 2.972 1.090 ( 2.290 -1.379 1.299) 2.972 1.161 ( -0.807 1.894 1.967) 2.847 1.161 ( 0.807 1.894 1.967) 2.847 1.198 ( -1.297 1.823 -2.565) 3.404 1.198 ( 1.297 1.823 -2.565) 3.404 1.220 ( -1.285 1.548 0.723) 2.138 1.220 ( 1.285 1.548 0.723) 2.138 1.289 ( -2.881 -2.476 -0.258) 3.808 1.289 ( 2.881 -2.476 -0.258) 3.808 1.377 ( -3.675 -2.307 5.388) 6.918 1.377 ( 3.675 -2.307 5.388) 6.918 1.450 ( -1.775 -5.011 -2.766) 5.993 1.450 ( 1.775 -5.011 -2.766) 5.993 1.578 ( -6.869 8.609 -6.673) 12.877 1.578 ( 6.869 8.609 -6.673) 12.877 1.709 ( -7.323 8.726 -0.896) 11.427 1.709 ( 7.323 8.726 -0.896) 11.427 1.786 ( -6.866 0.292 5.814) 9.001 1.786 ( 6.866 0.292 5.814) 9.001 2.008 ( -1.961 -3.476 -3.347) 5.209 2.008 ( 1.961 -3.476 -3.347) 5.209 2.035 ( -2.581 -4.113 -1.637) 5.125 2.035 ( 2.581 -4.113 -1.637) 5.125 2.113 ( -0.861 -0.980 3.217) 3.472 2.113 ( 0.861 -0.980 3.217) 3.472 2.167 ( -1.419 2.138 1.326) 2.888 2.167 ( 1.419 2.138 1.326) 2.888 2.290 ( -2.528 3.657 -0.158) 4.448 2.290 ( 2.528 3.657 -0.158) 4.448 2.338 ( -2.665 0.436 3.260) 4.233 2.338 ( 2.665 0.436 3.260) 4.233 2.366 ( -5.705 -0.641 1.276) 5.881 2.366 ( 5.705 -0.641 1.276) 5.881 2.457 ( -1.616 0.611 -3.069) 3.522 2.457 ( 1.616 0.611 -3.069) 3.522 2.517 ( -4.323 -0.412 -3.417) 5.526 2.517 ( 4.323 -0.412 -3.417) 5.526 2.685 ( -2.050 0.847 1.847) 2.887 2.685 ( 2.050 0.847 1.847) 2.887 2.735 ( -1.605 -1.729 1.772) 2.950 2.735 ( 1.605 -1.729 1.772) 2.950 2.887 ( -6.032 -1.815 -1.206) 6.413 2.887 ( 6.032 -1.815 -1.206) 6.413 3.421 ( -0.208 1.124 -1.382) 1.794 3.421 ( 0.208 1.124 -1.382) 1.794 3.433 ( -0.155 0.747 0.247) 0.802 3.433 ( 0.155 0.747 0.247) 0.802 3.466 ( -1.348 -0.534 -1.235) 1.905 3.466 ( 1.348 -0.534 -1.235) 1.905 3.520 ( -0.648 0.414 1.091) 1.335 3.520 ( 0.648 0.414 1.091) 1.335 3.537 ( -0.419 1.450 -0.937) 1.776 3.537 ( 0.419 1.450 -0.937) 1.776 3.601 ( -0.897 2.406 0.696) 2.661 3.601 ( 0.897 2.406 0.696) 2.661 3.659 ( -0.238 0.191 0.748) 0.808 3.659 ( 0.238 0.191 0.748) 0.808 3.725 ( -1.851 1.898 3.686) 4.540 3.725 ( 1.851 1.898 3.686) 4.540 3.875 ( -1.136 -0.451 -0.143) 1.231 3.875 ( 1.136 -0.451 -0.143) 1.231 3.966 ( -1.635 -2.889 2.227) 3.998 3.966 ( 1.635 -2.889 2.227) 3.998 4.024 ( -2.256 -4.541 -4.273) 6.631 4.024 ( 2.256 -4.541 -4.273) 6.631 4.126 ( -2.336 -4.702 -5.919) 7.912 4.126 ( 2.336 -4.702 -5.919) 7.912 4.612 ( -0.144 1.547 1.131) 1.922 4.612 ( 0.144 1.547 1.131) 1.922 4.873 ( -0.862 -4.505 2.376) 5.165 4.873 ( 0.862 -4.505 2.376) 5.165 5.155 ( -0.539 4.521 -2.434) 5.162 5.155 ( 0.539 4.521 -2.434) 5.162 5.282 ( -5.979 0.644 5.739) 8.312 5.282 ( 5.979 0.644 5.739) 8.312 5.506 ( -0.317 -1.352 2.023) 2.454 5.506 ( 0.317 -1.352 2.023) 2.454 5.698 ( -2.085 -7.435 -8.324) 11.354 5.698 ( 2.085 -7.435 -8.324) 11.354 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 6.181 6.631) 9.065 0.450 ( 0.000 5.923 0.643) 5.958 0.458 ( 0.000 3.060 -0.292) 3.074 0.528 ( 0.000 3.414 2.535) 4.253 0.575 ( 0.000 4.362 1.498) 4.612 0.586 ( 0.000 3.561 0.191) 3.566 0.601 ( 0.000 0.202 1.113) 1.131 0.629 ( 0.000 2.298 3.069) 3.834 0.659 ( 0.000 1.904 2.910) 3.478 0.666 ( 0.000 1.589 2.307) 2.801 0.682 ( 0.000 2.409 0.790) 2.535 0.728 ( 0.000 1.193 0.903) 1.496 0.732 ( 0.000 -4.895 0.061) 4.895 0.747 ( 0.000 -0.807 1.180) 1.429 0.794 ( 0.000 1.488 -0.015) 1.488 0.810 ( 0.000 -4.849 -0.936) 4.938 0.834 ( 0.000 -0.300 -0.135) 0.328 0.876 ( 0.000 1.943 -1.086) 2.226 0.884 ( 0.000 -2.323 -1.934) 3.023 0.895 ( 0.000 -0.150 -1.313) 1.321 0.903 ( 0.000 5.198 1.999) 5.570 0.927 ( 0.000 -3.405 -2.502) 4.225 0.934 ( 0.000 -0.436 0.490) 0.656 0.968 ( 0.000 -0.192 -0.654) 0.681 0.974 ( 0.000 -0.378 0.863) 0.942 1.027 ( 0.000 -1.750 -0.409) 1.797 1.030 ( 0.000 -1.332 2.888) 3.180 1.060 ( 0.000 -0.352 -0.499) 0.611 1.087 ( 0.000 -1.328 4.118) 4.327 1.089 ( 0.000 -1.466 -0.500) 1.549 1.147 ( 0.000 -1.679 1.044) 1.977 1.154 ( 0.000 -2.692 -0.910) 2.842 1.160 ( 0.000 -0.390 0.003) 0.390 1.164 ( 0.000 -0.848 0.314) 0.904 1.223 ( 0.000 0.248 -0.867) 0.901 1.258 ( 0.000 -0.742 -1.670) 1.828 1.323 ( 0.000 -3.937 -2.555) 4.693 1.325 ( 0.000 -0.674 1.465) 1.613 1.367 ( 0.000 3.985 -5.177) 6.533 1.393 ( 0.000 3.507 -1.821) 3.951 1.452 ( 0.000 10.226 0.850) 10.261 1.601 ( 0.000 -2.148 -0.660) 2.247 1.612 ( 0.000 8.996 2.604) 9.365 1.646 ( 0.000 -3.539 6.845) 7.705 1.658 ( 0.000 -0.270 -2.950) 2.962 1.806 ( 0.000 -4.536 -3.631) 5.810 1.811 ( 0.000 13.222 -1.380) 13.294 1.881 ( 0.000 -3.966 -3.321) 5.173 1.960 ( 0.000 0.424 -1.875) 1.922 1.991 ( 0.000 0.329 -4.728) 4.739 1.994 ( 0.000 1.054 -0.468) 1.153 2.007 ( 0.000 0.743 -1.501) 1.674 2.082 ( 0.000 -2.391 1.283) 2.713 2.102 ( 0.000 -1.023 -4.582) 4.695 2.203 ( 0.000 3.264 7.776) 8.433 2.273 ( 0.000 -2.764 1.689) 3.240 2.292 ( 0.000 3.563 3.157) 4.761 2.294 ( 0.000 2.148 5.254) 5.676 2.312 ( 0.000 0.106 -1.778) 1.782 2.315 ( 0.000 0.767 2.652) 2.761 2.394 ( 0.000 -0.560 -3.256) 3.304 2.400 ( 0.000 -1.536 -0.705) 1.690 2.422 ( 0.000 -5.652 -2.344) 6.119 2.443 ( 0.000 0.445 -3.152) 3.184 2.504 ( 0.000 0.025 2.716) 2.716 2.555 ( 0.000 -1.077 4.475) 4.603 2.657 ( 0.000 1.376 -0.616) 1.508 2.699 ( 0.000 3.750 0.811) 3.836 2.713 ( 0.000 4.628 -0.912) 4.717 2.819 ( 0.000 -1.788 -0.064) 1.789 2.837 ( 0.000 -4.983 -1.334) 5.159 2.839 ( 0.000 1.663 2.266) 2.811 3.434 ( 0.000 -0.078 -0.472) 0.479 3.440 ( 0.000 -1.073 -1.145) 1.569 3.443 ( 0.000 1.701 1.395) 2.199 3.453 ( 0.000 2.269 -2.156) 3.130 3.463 ( 0.000 1.565 -0.690) 1.710 3.495 ( 0.000 0.640 -1.575) 1.700 3.499 ( 0.000 1.051 -0.567) 1.194 3.535 ( 0.000 -0.792 0.688) 1.049 3.557 ( 0.000 -0.308 -1.334) 1.369 3.566 ( 0.000 1.518 -0.726) 1.683 3.615 ( 0.000 -2.541 0.692) 2.633 3.615 ( 0.000 0.104 -0.879) 0.885 3.674 ( 0.000 2.386 -1.299) 2.717 3.683 ( 0.000 0.847 -3.306) 3.413 3.729 ( 0.000 0.819 3.472) 3.567 3.773 ( 0.000 0.261 0.625) 0.678 3.793 ( 0.000 -5.601 -4.378) 7.109 3.865 ( 0.000 -0.257 0.762) 0.804 3.885 ( 0.000 -5.664 0.527) 5.688 3.912 ( 0.000 -3.513 1.250) 3.729 3.938 ( 0.000 -0.533 2.852) 2.902 3.974 ( 0.000 -2.568 0.020) 2.568 4.043 ( 0.000 -1.795 -1.946) 2.647 4.089 ( 0.000 -0.874 2.817) 2.950 4.647 ( 0.000 2.187 1.349) 2.569 4.654 ( 0.000 2.680 0.738) 2.779 4.821 ( 0.000 -1.243 0.406) 1.308 4.828 ( 0.000 -1.652 0.818) 1.843 5.173 ( 0.000 -2.988 -1.186) 3.215 5.185 ( 0.000 0.512 -0.084) 0.519 5.244 ( 0.000 1.154 -7.515) 7.603 5.310 ( 0.000 -6.447 -5.058) 8.195 5.425 ( 0.000 -1.694 1.992) 2.614 5.511 ( 0.000 -7.211 -2.960) 7.795 5.526 ( 0.000 2.475 4.328) 4.986 5.640 ( 0.000 -3.073 2.256) 3.812 ======================= Grid point 28 (14/32) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -2.048 3.654 2.168) 4.716 0.430 ( 2.048 3.654 2.168) 4.716 0.493 ( -2.624 5.700 4.393) 7.660 0.493 ( 2.624 5.700 4.393) 7.660 0.580 ( -4.384 5.232 0.679) 6.860 0.580 ( 4.384 5.232 0.679) 6.860 0.616 ( -2.580 3.012 1.855) 4.378 0.616 ( 2.580 3.012 1.855) 4.378 0.681 ( -0.577 0.644 0.141) 0.876 0.681 ( 0.577 0.644 0.141) 0.876 0.713 ( -3.344 -0.317 -1.443) 3.656 0.713 ( 3.344 -0.317 -1.443) 3.656 0.747 ( -4.682 -0.125 1.400) 4.888 0.747 ( 4.682 -0.125 1.400) 4.888 0.784 ( -2.293 -0.298 1.241) 2.625 0.784 ( 2.293 -0.298 1.241) 2.625 0.844 ( -3.682 1.207 0.658) 3.930 0.844 ( 3.682 1.207 0.658) 3.930 0.886 ( -3.761 -0.926 0.781) 3.951 0.886 ( 3.761 -0.926 0.781) 3.951 0.920 ( -1.319 -3.839 -3.680) 5.479 0.920 ( 1.319 -3.839 -3.680) 5.479 0.949 ( -2.378 -1.136 0.382) 2.662 0.949 ( 2.378 -1.136 0.382) 2.662 1.021 ( -2.659 -2.122 1.182) 3.601 1.021 ( 2.659 -2.122 1.182) 3.601 1.035 ( -3.190 -1.638 0.014) 3.586 1.035 ( 3.190 -1.638 0.014) 3.586 1.091 ( -2.192 1.824 1.168) 3.081 1.091 ( 2.192 1.824 1.168) 3.081 1.138 ( -1.198 -2.269 2.687) 3.715 1.138 ( 1.198 -2.269 2.687) 3.715 1.215 ( -2.734 -4.179 0.922) 5.078 1.215 ( 2.734 -4.179 0.922) 5.078 1.242 ( -3.567 -0.398 -2.934) 4.636 1.242 ( 3.567 -0.398 -2.934) 4.636 1.306 ( -2.754 1.494 -1.805) 3.616 1.306 ( 2.754 1.494 -1.805) 3.616 1.331 ( -3.343 4.618 -1.182) 5.822 1.331 ( 3.343 4.618 -1.182) 5.822 1.503 ( -5.256 7.660 -1.702) 9.444 1.503 ( 5.256 7.660 -1.702) 9.444 1.678 ( -2.819 -2.177 2.852) 4.562 1.678 ( 2.819 -2.177 2.852) 4.562 1.725 ( -1.871 -0.920 -0.368) 2.117 1.725 ( 1.871 -0.920 -0.368) 2.117 1.869 ( -1.521 4.643 -3.258) 5.872 1.869 ( 1.521 4.643 -3.258) 5.872 1.960 ( -0.434 -0.239 -1.921) 1.983 1.960 ( 0.434 -0.239 -1.921) 1.983 2.004 ( -0.576 0.714 -1.718) 1.948 2.004 ( 0.576 0.714 -1.718) 1.948 2.086 ( -1.660 -1.733 0.708) 2.502 2.086 ( 1.660 -1.733 0.708) 2.502 2.224 ( -2.199 3.558 -0.689) 4.239 2.224 ( 2.199 3.558 -0.689) 4.239 2.268 ( -1.103 -2.408 0.704) 2.741 2.268 ( 1.103 -2.408 0.704) 2.741 2.345 ( -0.759 -0.291 1.138) 1.399 2.345 ( 0.759 -0.291 1.138) 1.399 2.413 ( -2.881 -3.881 2.442) 5.415 2.413 ( 2.881 -3.881 2.442) 5.415 2.461 ( -3.771 3.358 2.366) 5.576 2.461 ( 3.771 3.358 2.366) 5.576 2.498 ( -2.217 0.412 0.968) 2.454 2.498 ( 2.217 0.412 0.968) 2.454 2.637 ( -2.001 0.296 -3.425) 3.978 2.637 ( 2.001 0.296 -3.425) 3.978 2.794 ( -3.154 2.791 1.827) 4.590 2.794 ( 3.154 2.791 1.827) 4.590 2.846 ( -0.730 -2.405 -0.113) 2.516 2.846 ( 0.730 -2.405 -0.113) 2.516 3.438 ( -0.142 -0.534 -0.001) 0.553 3.438 ( 0.142 -0.534 -0.001) 0.553 3.447 ( -0.340 2.014 -0.887) 2.227 3.447 ( 0.340 2.014 -0.887) 2.227 3.469 ( -0.765 1.007 -1.758) 2.166 3.469 ( 0.765 1.007 -1.758) 2.166 3.524 ( -0.854 -0.184 0.250) 0.909 3.524 ( 0.854 -0.184 0.250) 0.909 3.563 ( -0.362 0.556 -1.177) 1.351 3.563 ( 0.362 0.556 -1.177) 1.351 3.624 ( -1.723 0.558 0.500) 1.879 3.624 ( 1.723 0.558 0.500) 1.879 3.660 ( -1.589 -0.292 -1.852) 2.457 3.660 ( 1.589 -0.292 -1.852) 2.457 3.750 ( -1.137 0.674 1.049) 1.687 3.750 ( 1.137 0.674 1.049) 1.687 3.842 ( -1.943 -3.237 -0.492) 3.807 3.842 ( 1.943 -3.237 -0.492) 3.807 3.918 ( -2.652 -2.964 0.207) 3.983 3.918 ( 2.652 -2.964 0.207) 3.983 3.923 ( -0.932 -3.451 0.282) 3.586 3.923 ( 0.932 -3.451 0.282) 3.586 4.079 ( -1.331 -0.465 1.217) 1.862 4.079 ( 1.331 -0.465 1.217) 1.862 4.651 ( -0.249 2.535 0.981) 2.730 4.651 ( 0.249 2.535 0.981) 2.730 4.825 ( -0.244 -1.416 0.591) 1.554 4.825 ( 0.244 -1.416 0.591) 1.554 5.183 ( -1.417 -1.792 -1.790) 2.902 5.183 ( 1.417 -1.792 -1.790) 2.902 5.265 ( -2.623 -1.019 -4.502) 5.309 5.265 ( 2.623 -1.019 -4.502) 5.309 5.458 ( -2.212 -3.410 1.313) 4.271 5.458 ( 2.212 -3.410 1.313) 4.271 5.598 ( -3.297 -2.366 1.018) 4.184 5.598 ( 3.297 -2.366 1.018) 4.184 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 -0.608 -0.974) 1.148 0.493 ( 0.000 0.608 -0.974) 1.148 0.552 ( 0.000 -2.999 3.425) 4.552 0.552 ( 0.000 2.999 3.425) 4.552 0.620 ( 0.000 -5.964 0.326) 5.973 0.620 ( 0.000 5.964 0.326) 5.973 0.649 ( 0.000 -2.185 1.376) 2.583 0.649 ( 0.000 2.185 1.376) 2.583 0.675 ( 0.000 -0.956 1.393) 1.689 0.675 ( 0.000 0.956 1.393) 1.689 0.693 ( 0.000 -2.807 1.554) 3.209 0.693 ( 0.000 2.807 1.554) 3.209 0.734 ( 0.000 -0.251 1.064) 1.093 0.734 ( 0.000 0.251 1.064) 1.093 0.802 ( 0.000 -2.696 2.882) 3.947 0.802 ( 0.000 2.696 2.882) 3.947 0.807 ( 0.000 -1.600 -2.953) 3.358 0.807 ( 0.000 1.600 -2.953) 3.358 0.871 ( 0.000 -0.368 -0.534) 0.648 0.871 ( 0.000 0.368 -0.534) 0.648 0.924 ( 0.000 -0.940 -0.409) 1.026 0.924 ( 0.000 0.941 -0.409) 1.026 0.961 ( 0.000 -0.501 -1.811) 1.879 0.961 ( 0.000 0.501 -1.811) 1.879 1.013 ( 0.000 -1.070 2.826) 3.021 1.013 ( 0.000 1.070 2.826) 3.021 1.036 ( 0.000 -3.203 1.886) 3.717 1.036 ( 0.000 3.203 1.886) 3.717 1.078 ( 0.000 -0.316 2.510) 2.530 1.078 ( 0.000 0.316 2.510) 2.530 1.130 ( 0.000 -0.268 4.202) 4.210 1.130 ( 0.000 0.268 4.202) 4.210 1.149 ( 0.000 -0.086 -4.879) 4.879 1.149 ( 0.000 0.086 -4.879) 4.879 1.225 ( 0.000 -0.080 -1.105) 1.108 1.225 ( 0.000 0.080 -1.105) 1.108 1.309 ( 0.000 -3.061 -0.931) 3.199 1.309 ( 0.000 3.061 -0.931) 3.199 1.422 ( 0.000 -2.127 0.534) 2.193 1.422 ( 0.000 2.127 0.534) 2.193 1.554 ( 0.000 -1.101 -0.857) 1.395 1.554 ( 0.000 1.101 -0.857) 1.395 1.632 ( 0.000 -4.430 -4.966) 6.655 1.632 ( 0.000 4.430 -4.966) 6.655 1.770 ( 0.000 -2.977 -0.090) 2.978 1.770 ( 0.000 2.977 -0.090) 2.978 1.870 ( 0.000 -11.853 1.682) 11.972 1.870 ( 0.000 11.853 1.682) 11.972 1.999 ( 0.000 -0.368 -2.364) 2.393 1.999 ( 0.000 0.368 -2.364) 2.393 2.022 ( 0.000 -0.015 -1.804) 1.804 2.022 ( 0.000 0.015 -1.804) 1.804 2.038 ( 0.000 -5.038 -1.424) 5.236 2.038 ( 0.000 5.038 -1.424) 5.236 2.207 ( 0.000 -0.761 -0.706) 1.038 2.207 ( 0.000 0.761 -0.706) 1.038 2.307 ( 0.000 -0.006 -0.872) 0.872 2.307 ( 0.000 0.006 -0.872) 0.872 2.339 ( 0.000 -2.757 1.681) 3.229 2.339 ( 0.000 2.757 1.681) 3.229 2.381 ( 0.000 -0.101 5.100) 5.101 2.381 ( 0.000 0.101 5.100) 5.101 2.461 ( 0.000 -0.228 -2.021) 2.034 2.461 ( 0.000 0.228 -2.021) 2.034 2.501 ( 0.000 -2.159 4.729) 5.198 2.501 ( 0.000 2.159 4.729) 5.198 2.703 ( 0.000 -4.122 -4.294) 5.952 2.703 ( 0.000 4.122 -4.294) 5.952 2.754 ( 0.000 -0.492 0.719) 0.871 2.754 ( 0.000 0.492 0.719) 0.871 2.849 ( 0.000 -0.712 2.564) 2.661 2.849 ( 0.000 0.712 2.564) 2.661 3.428 ( 0.000 -0.016 -0.619) 0.620 3.428 ( 0.000 0.016 -0.619) 0.620 3.483 ( 0.000 -0.161 -1.152) 1.163 3.483 ( 0.000 0.161 -1.152) 1.163 3.500 ( 0.000 -3.024 0.700) 3.104 3.500 ( 0.000 3.024 0.700) 3.104 3.515 ( 0.000 -1.411 -1.868) 2.342 3.515 ( 0.000 1.411 -1.868) 2.342 3.550 ( 0.000 -2.434 0.144) 2.438 3.550 ( 0.000 2.434 0.144) 2.438 3.598 ( 0.000 -1.252 -1.622) 2.048 3.598 ( 0.000 1.252 -1.622) 2.048 3.700 ( 0.000 -1.021 -4.890) 4.995 3.700 ( 0.000 1.021 -4.890) 4.995 3.723 ( 0.000 -0.419 -1.282) 1.348 3.723 ( 0.000 0.419 -1.282) 1.348 3.806 ( 0.000 -2.932 2.628) 3.938 3.806 ( 0.000 2.932 2.628) 3.938 3.866 ( 0.000 -1.026 1.588) 1.891 3.866 ( 0.000 1.026 1.588) 1.891 3.938 ( 0.000 -1.112 1.408) 1.794 3.938 ( 0.000 1.112 1.408) 1.794 4.062 ( 0.000 -1.898 2.925) 3.487 4.062 ( 0.000 1.898 2.925) 3.487 4.682 ( 0.000 -0.565 0.696) 0.896 4.682 ( 0.000 0.565 0.696) 0.896 4.809 ( 0.000 -0.284 0.450) 0.532 4.809 ( 0.000 0.284 0.450) 0.532 5.156 ( 0.000 -1.838 -3.126) 3.626 5.156 ( 0.000 1.838 -3.126) 3.626 5.247 ( 0.000 -0.171 -7.835) 7.837 5.247 ( 0.000 0.171 -7.835) 7.837 5.429 ( 0.000 -1.912 3.255) 3.775 5.429 ( 0.000 1.912 3.255) 3.775 5.581 ( 0.000 -3.139 3.533) 4.726 5.581 ( 0.000 3.139 3.533) 4.726 ======================= Grid point 32 (16/32) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -1.882 0.000 -0.767) 2.032 0.460 ( 1.882 0.000 -0.767) 2.032 0.580 ( -2.469 0.000 2.884) 3.796 0.580 ( 2.469 0.000 2.884) 3.796 0.612 ( -1.629 -0.000 2.019) 2.594 0.612 ( 1.629 -0.000 2.019) 2.594 0.645 ( -1.747 0.000 1.721) 2.452 0.645 ( 1.747 0.000 1.721) 2.452 0.693 ( -4.581 0.000 -2.480) 5.209 0.693 ( 4.581 0.000 -2.480) 5.209 0.703 ( -1.223 0.000 2.487) 2.771 0.703 ( 1.223 0.000 2.487) 2.771 0.769 ( -2.624 0.000 -0.326) 2.644 0.769 ( 2.624 0.000 -0.326) 2.644 0.801 ( -0.653 -0.000 0.902) 1.113 0.801 ( 0.653 -0.000 0.902) 1.113 0.832 ( -3.789 0.000 1.538) 4.089 0.832 ( 3.789 0.000 1.538) 4.089 0.836 ( -0.332 -0.000 -1.672) 1.704 0.836 ( 0.332 -0.000 -1.672) 1.704 0.880 ( -3.450 0.000 1.706) 3.849 0.880 ( 3.450 0.000 1.706) 3.849 0.968 ( -1.068 -0.000 -0.952) 1.431 0.968 ( 1.068 -0.000 -0.952) 1.431 1.002 ( -2.060 0.000 0.153) 2.066 1.002 ( 2.060 0.000 0.153) 2.066 1.017 ( -0.151 -0.000 1.908) 1.914 1.017 ( 0.151 -0.000 1.908) 1.914 1.103 ( -0.072 0.000 1.514) 1.515 1.103 ( 0.072 0.000 1.514) 1.515 1.115 ( -2.166 0.000 1.724) 2.769 1.115 ( 2.166 0.000 1.724) 2.769 1.155 ( -1.019 0.000 0.348) 1.077 1.155 ( 1.019 0.000 0.348) 1.077 1.236 ( -2.094 -0.000 0.127) 2.098 1.236 ( 2.094 -0.000 0.127) 2.098 1.320 ( -2.934 0.000 -2.209) 3.673 1.320 ( 2.934 0.000 -2.209) 3.673 1.427 ( -8.016 -0.000 -3.556) 8.770 1.427 ( 8.016 -0.000 -3.556) 8.770 1.565 ( -4.149 0.000 1.375) 4.371 1.565 ( 4.149 0.000 1.375) 4.371 1.632 ( -2.803 0.000 -2.721) 3.906 1.632 ( 2.803 0.000 -2.721) 3.906 1.729 ( -7.346 0.000 -0.609) 7.371 1.729 ( 7.346 0.000 -0.609) 7.371 1.890 ( -1.318 0.000 4.222) 4.423 1.890 ( 1.318 0.000 4.222) 4.423 1.974 ( -1.173 0.000 -2.929) 3.155 1.974 ( 1.173 0.000 -2.929) 3.155 2.032 ( -0.308 0.000 -1.755) 1.782 2.032 ( 0.308 0.000 -1.755) 1.782 2.062 ( -5.070 0.000 -7.624) 9.156 2.062 ( 5.070 0.000 -7.624) 9.156 2.237 ( -1.153 -0.000 1.115) 1.604 2.237 ( 1.153 -0.000 1.115) 1.604 2.271 ( -0.107 0.000 -0.097) 0.145 2.271 ( 0.107 0.000 -0.097) 0.145 2.334 ( -5.898 -0.000 4.426) 7.374 2.334 ( 5.898 -0.000 4.426) 7.374 2.347 ( -0.267 0.000 2.638) 2.652 2.347 ( 0.267 0.000 2.638) 2.652 2.475 ( -1.224 -0.000 0.063) 1.225 2.475 ( 1.224 0.000 0.063) 1.225 2.540 ( -1.373 0.000 3.932) 4.165 2.540 ( 1.373 0.000 3.932) 4.165 2.669 ( -2.753 -0.000 -4.731) 5.473 2.669 ( 2.753 -0.000 -4.731) 5.473 2.789 ( -1.751 0.000 0.960) 1.997 2.789 ( 1.751 0.000 0.960) 1.997 2.836 ( -0.428 0.000 1.836) 1.885 2.836 ( 0.428 0.000 1.836) 1.885 3.428 ( -0.182 0.000 -0.075) 0.196 3.428 ( 0.182 0.000 -0.075) 0.196 3.482 ( -0.430 0.000 -2.388) 2.426 3.482 ( 0.430 0.000 -2.388) 2.426 3.496 ( -0.553 0.000 -1.243) 1.361 3.496 ( 0.553 0.000 -1.243) 1.361 3.503 ( -0.296 -0.000 0.463) 0.549 3.503 ( 0.296 -0.000 0.463) 0.549 3.557 ( -1.185 0.000 -0.013) 1.185 3.557 ( 1.185 0.000 -0.013) 1.185 3.634 ( -1.695 0.000 -1.266) 2.116 3.634 ( 1.695 0.000 -1.266) 2.116 3.653 ( -0.357 0.000 -2.198) 2.226 3.653 ( 0.357 0.000 -2.198) 2.226 3.748 ( -0.100 0.000 -3.698) 3.699 3.748 ( 0.100 -0.000 -3.698) 3.699 3.811 ( -0.348 0.000 2.312) 2.338 3.811 ( 0.348 0.000 2.312) 2.338 3.868 ( -1.478 0.000 0.546) 1.575 3.868 ( 1.478 0.000 0.546) 1.575 3.909 ( -1.721 0.000 2.967) 3.430 3.909 ( 1.721 0.000 2.967) 3.430 4.080 ( -0.432 0.000 2.640) 2.675 4.080 ( 0.432 0.000 2.640) 2.675 4.685 ( -0.145 0.000 0.580) 0.598 4.685 ( 0.145 0.000 0.580) 0.598 4.808 ( -0.005 0.000 0.470) 0.470 4.808 ( 0.005 0.000 0.470) 0.470 5.145 ( -1.016 0.000 -4.483) 4.597 5.145 ( 1.016 0.000 -4.483) 4.597 5.259 ( -1.081 0.000 -6.756) 6.842 5.259 ( 1.081 0.000 -6.756) 6.842 5.424 ( -0.895 0.000 4.329) 4.421 5.424 ( 0.895 0.000 4.329) 4.421 5.581 ( -0.857 0.000 2.795) 2.924 5.581 ( 0.857 0.000 2.795) 2.924 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 0.000 5.036) 5.036 0.419 ( 0.000 0.000 8.825) 8.825 0.419 ( 0.000 0.000 -0.870) 0.870 0.470 ( 0.000 0.000 0.348) 0.348 0.520 ( 0.000 0.000 -0.048) 0.048 0.525 ( 0.000 0.000 1.145) 1.145 0.588 ( 0.000 0.000 -0.455) 0.455 0.610 ( 0.000 0.000 2.044) 2.044 0.616 ( 0.000 0.000 5.596) 5.596 0.642 ( 0.000 0.000 2.903) 2.903 0.672 ( 0.000 0.000 3.147) 3.147 0.720 ( 0.000 0.000 0.898) 0.898 0.751 ( 0.000 0.000 -2.392) 2.392 0.757 ( 0.000 0.000 -0.590) 0.590 0.789 ( 0.000 0.000 -6.887) 6.887 0.800 ( 0.000 0.000 0.280) 0.280 0.804 ( 0.000 0.000 1.156) 1.156 0.859 ( 0.000 0.000 -0.811) 0.811 0.880 ( 0.000 0.000 -3.292) 3.292 0.911 ( 0.000 0.000 1.825) 1.825 0.915 ( 0.000 0.000 -8.487) 8.487 0.917 ( 0.000 0.000 -0.858) 0.858 0.917 ( 0.000 0.000 -3.153) 3.153 0.986 ( 0.000 0.000 -2.435) 2.435 0.987 ( 0.000 0.000 3.718) 3.718 1.040 ( 0.000 0.000 -5.993) 5.993 1.061 ( 0.000 0.000 -1.019) 1.019 1.073 ( 0.000 0.000 1.864) 1.864 1.101 ( 0.000 0.000 -5.838) 5.838 1.109 ( 0.000 0.000 4.819) 4.819 1.124 ( 0.000 0.000 -0.831) 0.831 1.129 ( 0.000 0.000 -1.193) 1.193 1.141 ( 0.000 0.000 -6.988) 6.988 1.163 ( 0.000 0.000 -5.338) 5.338 1.174 ( 0.000 0.000 1.477) 1.477 1.190 ( 0.000 0.000 -7.790) 7.790 1.258 ( 0.000 0.000 9.982) 9.982 1.310 ( 0.000 0.000 0.203) 0.203 1.356 ( 0.000 0.000 -1.071) 1.071 1.377 ( 0.000 0.000 5.417) 5.417 1.441 ( 0.000 0.000 5.353) 5.353 1.602 ( 0.000 0.000 8.347) 8.347 1.633 ( 0.000 0.000 4.877) 4.877 1.659 ( 0.000 0.000 12.737) 12.737 1.725 ( 0.000 0.000 -5.407) 5.407 1.744 ( 0.000 0.000 4.790) 4.790 1.756 ( 0.000 0.000 -1.783) 1.783 1.769 ( 0.000 0.000 9.266) 9.266 1.995 ( 0.000 0.000 -1.158) 1.158 2.015 ( 0.000 0.000 -1.310) 1.310 2.032 ( 0.000 0.000 -3.733) 3.733 2.072 ( 0.000 0.000 -5.334) 5.334 2.107 ( 0.000 0.000 -4.574) 4.574 2.126 ( 0.000 0.000 2.676) 2.676 2.140 ( 0.000 0.000 -13.263) 13.263 2.171 ( 0.000 0.000 2.722) 2.722 2.188 ( 0.000 0.000 3.654) 3.654 2.248 ( 0.000 0.000 0.740) 0.740 2.275 ( 0.000 0.000 -2.502) 2.502 2.278 ( 0.000 0.000 -1.269) 1.269 2.378 ( 0.000 0.000 0.594) 0.594 2.395 ( 0.000 0.000 3.624) 3.624 2.448 ( 0.000 0.000 -4.452) 4.452 2.502 ( 0.000 0.000 5.559) 5.559 2.510 ( 0.000 0.000 -2.994) 2.994 2.630 ( 0.000 0.000 -0.683) 0.683 2.637 ( 0.000 0.000 0.904) 0.904 2.654 ( 0.000 0.000 0.920) 0.920 2.709 ( 0.000 0.000 0.903) 0.903 2.797 ( 0.000 0.000 -1.263) 1.263 2.807 ( 0.000 0.000 1.430) 1.430 2.958 ( 0.000 0.000 -3.247) 3.247 3.377 ( 0.000 0.000 0.575) 0.575 3.417 ( 0.000 0.000 -0.192) 0.192 3.423 ( 0.000 0.000 2.735) 2.735 3.432 ( 0.000 0.000 -1.109) 1.109 3.451 ( 0.000 0.000 0.379) 0.379 3.480 ( 0.000 0.000 -1.887) 1.887 3.490 ( 0.000 0.000 -2.991) 2.991 3.539 ( 0.000 0.000 -1.483) 1.483 3.545 ( 0.000 0.000 2.395) 2.395 3.570 ( 0.000 0.000 4.512) 4.512 3.583 ( 0.000 0.000 4.235) 4.235 3.601 ( 0.000 0.000 2.361) 2.361 3.655 ( 0.000 0.000 -0.330) 0.330 3.669 ( 0.000 0.000 -0.678) 0.678 3.783 ( 0.000 0.000 3.641) 3.641 3.796 ( 0.000 0.000 -0.797) 0.797 3.839 ( 0.000 0.000 -0.622) 0.622 3.880 ( 0.000 0.000 -11.329) 11.329 3.947 ( 0.000 0.000 -0.061) 0.061 3.950 ( 0.000 0.000 1.107) 1.107 3.992 ( 0.000 0.000 -0.846) 0.846 4.007 ( 0.000 0.000 -8.102) 8.102 4.079 ( 0.000 0.000 0.847) 0.847 4.085 ( 0.000 0.000 1.753) 1.753 4.642 ( 0.000 0.000 4.430) 4.430 4.676 ( 0.000 0.000 6.194) 6.194 4.923 ( 0.000 0.000 -5.822) 5.822 4.996 ( 0.000 0.000 -5.845) 5.845 5.047 ( 0.000 0.000 3.442) 3.442 5.068 ( 0.000 0.000 4.884) 4.884 5.290 ( 0.000 0.000 -6.591) 6.591 5.470 ( 0.000 0.000 3.998) 3.998 5.478 ( 0.000 0.000 -14.803) 14.803 5.535 ( 0.000 0.000 1.008) 1.008 5.583 ( 0.000 0.000 2.409) 2.409 5.639 ( 0.000 0.000 -0.676) 0.676 ======================= Grid point 43 (18/32) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -2.876 0.000 2.208) 3.625 0.419 ( 2.876 0.000 2.208) 3.625 0.433 ( -0.941 0.000 1.966) 2.179 0.433 ( 0.941 0.000 1.966) 2.179 0.501 ( -2.782 0.000 5.188) 5.887 0.501 ( 2.782 0.000 5.188) 5.887 0.580 ( -3.218 0.000 2.267) 3.936 0.580 ( 3.218 0.000 2.267) 3.936 0.679 ( -4.044 0.000 -1.206) 4.220 0.679 ( 4.044 0.000 -1.206) 4.220 0.722 ( -2.145 0.000 1.164) 2.440 0.722 ( 2.145 0.000 1.164) 2.440 0.726 ( -3.489 0.000 1.951) 3.998 0.726 ( 3.489 0.000 1.951) 3.998 0.748 ( -1.927 0.000 1.796) 2.635 0.748 ( 1.927 0.000 1.796) 2.635 0.837 ( -3.496 0.000 -6.525) 7.403 0.837 ( 3.496 0.000 -6.525) 7.403 0.900 ( -2.022 0.000 -4.664) 5.083 0.900 ( 2.022 0.000 -4.664) 5.083 0.903 ( -2.626 0.000 -2.204) 3.428 0.903 ( 2.626 0.000 -2.204) 3.428 0.993 ( -4.180 0.000 1.253) 4.364 0.993 ( 4.180 0.000 1.253) 4.364 1.021 ( -0.716 0.000 -2.910) 2.997 1.021 ( 0.716 0.000 -2.910) 2.997 1.028 ( -4.777 0.000 0.632) 4.818 1.028 ( 4.777 0.000 0.632) 4.818 1.111 ( -1.240 0.000 -2.373) 2.677 1.111 ( 1.240 0.000 -2.373) 2.677 1.136 ( -2.726 0.000 -3.797) 4.674 1.136 ( 2.726 0.000 -3.797) 4.674 1.188 ( -4.059 0.000 -3.424) 5.310 1.188 ( 4.059 0.000 -3.424) 5.310 1.204 ( -1.639 0.000 3.851) 4.185 1.204 ( 1.639 0.000 3.851) 4.185 1.247 ( -4.002 0.000 -1.081) 4.146 1.247 ( 4.002 0.000 -1.081) 4.146 1.389 ( -8.164 0.000 -2.938) 8.676 1.389 ( 8.164 0.000 -2.938) 8.676 1.444 ( -9.698 0.000 8.725) 13.045 1.444 ( 9.698 0.000 8.725) 13.045 1.655 ( -6.348 0.000 6.096) 8.801 1.655 ( 6.348 0.000 6.096) 8.801 1.685 ( -4.772 0.000 8.964) 10.155 1.685 ( 4.772 0.000 8.964) 10.155 1.888 ( -6.423 0.000 5.809) 8.660 1.888 ( 6.423 0.000 5.809) 8.660 2.024 ( -3.335 0.000 -4.501) 5.602 2.024 ( 3.335 0.000 -4.501) 5.602 2.041 ( -6.536 0.000 -2.644) 7.050 2.041 ( 6.536 0.000 -2.644) 7.050 2.084 ( -1.409 0.000 -5.928) 6.093 2.084 ( 1.409 0.000 -5.928) 6.093 2.146 ( -2.272 0.000 -6.184) 6.589 2.146 ( 2.272 0.000 -6.184) 6.589 2.164 ( -1.501 0.000 1.934) 2.448 2.164 ( 1.501 0.000 1.934) 2.448 2.336 ( -5.065 0.000 -4.600) 6.842 2.336 ( 5.065 0.000 -4.600) 6.842 2.419 ( -6.698 0.000 3.809) 7.705 2.419 ( 6.698 0.000 3.809) 7.705 2.469 ( -2.838 0.000 4.734) 5.520 2.469 ( 2.838 0.000 4.734) 5.520 2.486 ( -8.971 0.000 1.362) 9.074 2.486 ( 8.971 0.000 1.362) 9.074 2.640 ( -6.329 0.000 -2.566) 6.829 2.640 ( 6.329 0.000 -2.566) 6.829 2.816 ( -1.454 0.000 0.781) 1.650 2.816 ( 1.454 0.000 0.781) 1.650 2.870 ( -7.405 0.000 -2.116) 7.702 2.870 ( 7.405 0.000 -2.116) 7.702 3.391 ( -1.088 0.000 0.845) 1.378 3.391 ( 1.088 0.000 0.845) 1.378 3.443 ( -0.706 0.000 0.671) 0.974 3.443 ( 0.706 0.000 0.671) 0.974 3.447 ( -1.227 0.000 -1.641) 2.049 3.447 ( 1.227 0.000 -1.641) 2.049 3.528 ( -1.266 0.000 -1.811) 2.210 3.528 ( 1.266 0.000 -1.811) 2.210 3.556 ( -0.921 0.000 4.258) 4.356 3.556 ( 0.921 0.000 4.258) 4.356 3.593 ( -0.679 0.000 2.678) 2.762 3.593 ( 0.679 0.000 2.678) 2.762 3.660 ( -0.845 0.000 -0.964) 1.282 3.660 ( 0.845 0.000 -0.964) 1.282 3.784 ( -0.556 0.000 1.007) 1.150 3.784 ( 0.556 0.000 1.007) 1.150 3.870 ( -2.537 0.000 -0.340) 2.559 3.870 ( 2.537 0.000 -0.340) 2.559 3.922 ( -3.068 0.000 -7.742) 8.328 3.922 ( 3.068 0.000 -7.742) 8.328 4.041 ( -3.510 0.000 1.475) 3.807 4.041 ( 3.510 0.000 1.475) 3.807 4.060 ( -1.737 0.000 -1.420) 2.244 4.060 ( 1.737 0.000 -1.420) 2.244 4.658 ( -1.152 0.000 5.210) 5.336 4.658 ( 1.152 0.000 5.210) 5.336 4.953 ( -2.417 0.000 -5.866) 6.345 4.953 ( 2.417 0.000 -5.866) 6.345 5.058 ( -0.717 0.000 4.273) 4.333 5.058 ( 0.717 0.000 4.273) 4.333 5.361 ( -4.897 0.000 -5.829) 7.613 5.361 ( 4.897 0.000 -5.829) 7.613 5.559 ( -1.632 0.000 1.683) 2.344 5.559 ( 1.632 0.000 1.683) 2.344 5.579 ( -4.313 0.000 -2.701) 5.089 5.579 ( 4.313 0.000 -2.701) 5.089 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 3.940 2.106) 4.467 0.442 ( 0.000 2.526 7.092) 7.528 0.477 ( 0.000 5.846 1.706) 6.090 0.503 ( 0.000 3.247 1.865) 3.745 0.539 ( 0.000 2.089 0.213) 2.100 0.546 ( 0.000 2.102 1.594) 2.639 0.603 ( 0.000 0.128 -0.418) 0.438 0.616 ( 0.000 1.403 5.498) 5.674 0.628 ( 0.000 3.053 1.871) 3.581 0.681 ( 0.000 3.009 2.535) 3.935 0.698 ( 0.000 2.187 2.479) 3.305 0.724 ( 0.000 -1.312 -1.488) 1.983 0.742 ( 0.000 0.145 -0.515) 0.535 0.784 ( 0.000 3.338 -1.432) 3.632 0.790 ( 0.000 -1.548 -2.046) 2.566 0.809 ( 0.000 -0.363 -2.094) 2.125 0.829 ( 0.000 2.338 1.325) 2.687 0.846 ( 0.000 1.840 0.618) 1.941 0.877 ( 0.000 0.708 -4.788) 4.840 0.888 ( 0.000 -1.918 -2.085) 2.833 0.907 ( 0.000 -0.137 1.793) 1.798 0.919 ( 0.000 -0.002 -3.521) 3.521 0.941 ( 0.000 -1.027 1.134) 1.530 0.960 ( 0.000 0.102 0.341) 0.356 0.992 ( 0.000 2.250 1.685) 2.811 1.053 ( 0.000 -0.452 2.583) 2.622 1.057 ( 0.000 1.117 -8.170) 8.246 1.085 ( 0.000 0.376 1.257) 1.312 1.093 ( 0.000 -1.533 -0.413) 1.588 1.116 ( 0.000 -2.854 -7.330) 7.866 1.131 ( 0.000 1.231 -1.943) 2.300 1.132 ( 0.000 1.086 -1.183) 1.605 1.151 ( 0.000 1.003 -1.240) 1.595 1.161 ( 0.000 0.394 -4.101) 4.120 1.184 ( 0.000 0.588 -2.042) 2.125 1.208 ( 0.000 0.194 -5.642) 5.645 1.268 ( 0.000 -8.370 5.095) 9.799 1.270 ( 0.000 -6.222 3.543) 7.160 1.351 ( 0.000 3.440 1.139) 3.624 1.365 ( 0.000 9.808 12.266) 15.705 1.472 ( 0.000 10.760 -4.399) 11.625 1.511 ( 0.000 -8.893 0.369) 8.901 1.601 ( 0.000 -6.939 1.031) 7.015 1.610 ( 0.000 1.552 7.626) 7.782 1.772 ( 0.000 -2.802 -0.825) 2.921 1.806 ( 0.000 -1.378 0.339) 1.420 1.828 ( 0.000 4.711 5.546) 7.277 1.836 ( 0.000 9.023 9.613) 13.184 1.936 ( 0.000 -3.336 -0.701) 3.409 1.949 ( 0.000 -5.962 -1.592) 6.171 1.998 ( 0.000 -2.146 -3.363) 3.989 2.066 ( 0.000 -0.837 -2.767) 2.891 2.103 ( 0.000 -0.550 2.541) 2.600 2.133 ( 0.000 0.392 1.919) 1.959 2.157 ( 0.000 1.530 -13.177) 13.266 2.205 ( 0.000 2.720 1.077) 2.925 2.211 ( 0.000 4.406 0.294) 4.416 2.267 ( 0.000 -0.599 -1.851) 1.946 2.277 ( 0.000 2.235 -1.058) 2.472 2.287 ( 0.000 0.746 -3.390) 3.471 2.371 ( 0.000 -0.233 0.030) 0.235 2.398 ( 0.000 0.198 2.802) 2.809 2.485 ( 0.000 -1.736 5.310) 5.587 2.492 ( 0.000 4.920 -2.849) 5.685 2.563 ( 0.000 4.970 -2.933) 5.771 2.632 ( 0.000 -9.850 3.887) 10.589 2.635 ( 0.000 0.326 -0.067) 0.333 2.646 ( 0.000 1.789 2.737) 3.270 2.675 ( 0.000 2.104 2.233) 3.068 2.808 ( 0.000 1.900 -0.633) 2.003 2.831 ( 0.000 2.970 -0.526) 3.016 2.893 ( 0.000 -6.836 -4.385) 8.121 3.390 ( 0.000 1.220 0.257) 1.247 3.415 ( 0.000 0.038 -0.327) 0.329 3.415 ( 0.000 -0.451 1.272) 1.350 3.439 ( 0.000 0.646 -0.922) 1.126 3.461 ( 0.000 0.964 0.932) 1.341 3.486 ( 0.000 0.197 -0.810) 0.834 3.507 ( 0.000 0.483 -0.715) 0.863 3.516 ( 0.000 -0.132 -1.739) 1.744 3.560 ( 0.000 -0.893 2.925) 3.058 3.562 ( 0.000 0.186 1.343) 1.356 3.596 ( 0.000 0.735 2.215) 2.334 3.605 ( 0.000 0.121 0.395) 0.413 3.650 ( 0.000 -0.864 -1.350) 1.603 3.656 ( 0.000 -1.195 -0.694) 1.382 3.771 ( 0.000 -1.533 0.171) 1.543 3.807 ( 0.000 1.656 2.566) 3.054 3.827 ( 0.000 -5.643 -8.841) 10.488 3.855 ( 0.000 1.019 -0.675) 1.222 3.924 ( 0.000 -2.178 0.762) 2.308 3.967 ( 0.000 0.946 -0.200) 0.967 3.986 ( 0.000 -0.533 -0.510) 0.738 3.988 ( 0.000 -0.078 -4.270) 4.271 4.050 ( 0.000 -2.616 2.603) 3.690 4.099 ( 0.000 1.033 -0.106) 1.038 4.656 ( 0.000 1.337 3.887) 4.111 4.682 ( 0.000 0.608 5.349) 5.383 4.870 ( 0.000 -3.540 -2.077) 4.104 4.914 ( 0.000 -5.309 -0.995) 5.402 5.089 ( 0.000 2.291 -1.760) 2.889 5.115 ( 0.000 2.008 -0.480) 2.064 5.228 ( 0.000 -5.953 -5.534) 8.128 5.393 ( 0.000 -8.589 -10.465) 13.538 5.479 ( 0.000 0.899 3.655) 3.764 5.545 ( 0.000 -2.184 2.145) 3.061 5.548 ( 0.000 1.318 1.190) 1.776 5.656 ( 0.000 0.533 -1.580) 1.668 ======================= Grid point 46 (20/32) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -2.558 3.609 4.805) 6.531 0.459 ( 2.558 3.609 4.805) 6.531 0.476 ( -1.055 3.352 1.172) 3.705 0.476 ( 1.055 3.352 1.172) 3.705 0.521 ( -2.864 2.800 2.902) 4.946 0.521 ( 2.864 2.800 2.902) 4.946 0.602 ( -3.077 2.270 2.507) 4.572 0.602 ( 3.077 2.270 2.507) 4.572 0.671 ( -1.515 -0.179 -0.728) 1.690 0.671 ( 1.515 -0.179 -0.728) 1.690 0.738 ( -1.400 0.972 2.432) 2.970 0.738 ( 1.400 0.972 2.432) 2.970 0.749 ( -0.210 2.025 1.165) 2.345 0.749 ( 0.210 2.025 1.165) 2.345 0.798 ( -0.874 4.221 -0.142) 4.313 0.798 ( 0.874 4.221 -0.142) 4.313 0.819 ( -1.840 -0.752 -3.130) 3.708 0.819 ( 1.840 -0.752 -3.130) 3.708 0.869 ( -1.520 -1.742 -2.533) 3.429 0.869 ( 1.520 -1.742 -2.533) 3.429 0.923 ( -2.174 0.589 -2.729) 3.538 0.923 ( 2.174 0.589 -2.729) 3.538 0.992 ( -2.007 -2.378 0.674) 3.184 0.992 ( 2.007 -2.378 0.674) 3.184 1.010 ( -3.254 -1.012 0.374) 3.428 1.010 ( 3.254 -1.012 0.374) 3.428 1.046 ( -2.558 1.761 -0.070) 3.106 1.046 ( 2.558 1.761 -0.070) 3.106 1.096 ( -1.380 -0.924 -0.461) 1.724 1.096 ( 1.380 -0.924 -0.461) 1.724 1.114 ( -1.401 0.750 -2.891) 3.299 1.114 ( 1.401 0.750 -2.891) 3.299 1.167 ( -1.189 0.985 -4.907) 5.144 1.167 ( 1.189 0.985 -4.907) 5.144 1.219 ( -3.917 -0.179 0.276) 3.931 1.219 ( 3.917 -0.179 0.276) 3.931 1.232 ( -2.040 -0.031 -1.541) 2.557 1.232 ( 2.040 -0.031 -1.541) 2.557 1.424 ( -1.239 0.467 -2.160) 2.533 1.424 ( 1.239 0.467 -2.160) 2.533 1.510 ( -7.544 -7.294 7.576) 12.942 1.510 ( 7.544 -7.294 7.576) 12.942 1.594 ( -8.568 9.142 7.926) 14.826 1.594 ( 8.568 9.142 7.926) 14.826 1.729 ( -5.569 4.716 4.092) 8.366 1.729 ( 5.569 4.716 4.092) 8.366 1.851 ( -5.134 -10.953 -4.155) 12.790 1.851 ( 5.134 -10.953 -4.155) 12.790 1.967 ( -1.989 1.174 1.293) 2.647 1.967 ( 1.989 1.174 1.293) 2.647 2.010 ( -2.728 -0.536 0.769) 2.884 2.010 ( 2.728 -0.536 0.769) 2.884 2.116 ( -1.433 1.358 -6.867) 7.146 2.116 ( 1.433 1.358 -6.867) 7.146 2.161 ( -1.934 0.494 2.100) 2.897 2.161 ( 1.934 0.494 2.100) 2.897 2.229 ( -0.402 3.995 -4.729) 6.204 2.229 ( 0.402 3.995 -4.729) 6.204 2.354 ( -4.519 1.870 -4.632) 6.736 2.354 ( 4.519 1.870 -4.632) 6.736 2.401 ( -4.633 -4.413 4.081) 7.589 2.401 ( 4.633 -4.413 4.081) 7.589 2.466 ( -6.936 4.598 5.071) 9.745 2.466 ( 6.936 4.598 5.071) 9.745 2.514 ( -5.110 0.658 1.358) 5.328 2.514 ( 5.110 0.658 1.358) 5.328 2.692 ( -4.221 2.925 -1.598) 5.378 2.692 ( 4.221 2.925 -1.598) 5.378 2.756 ( -2.019 -3.881 0.790) 4.446 2.756 ( 2.019 -3.881 0.790) 4.446 2.855 ( -2.723 -1.187 -1.933) 3.544 2.855 ( 2.723 -1.187 -1.933) 3.544 3.397 ( -0.529 0.638 0.336) 0.895 3.397 ( 0.529 0.638 0.336) 0.895 3.446 ( -0.593 0.213 -0.286) 0.692 3.446 ( 0.593 0.213 -0.286) 0.692 3.454 ( -0.531 0.344 0.047) 0.634 3.454 ( 0.531 0.344 0.047) 0.634 3.522 ( -0.190 0.187 -0.996) 1.031 3.522 ( 0.190 0.187 -0.996) 1.031 3.555 ( -0.233 -0.480 2.463) 2.520 3.555 ( 0.233 -0.480 2.463) 2.520 3.605 ( -0.490 0.545 0.823) 1.102 3.605 ( 0.490 0.545 0.823) 1.102 3.649 ( -0.514 -1.115 -1.240) 1.745 3.649 ( 0.514 -1.115 -1.240) 1.745 3.779 ( -0.842 -1.234 -0.532) 1.586 3.779 ( 0.842 -1.234 -0.532) 1.586 3.875 ( -2.158 -0.148 -0.489) 2.218 3.875 ( 2.158 -0.148 -0.489) 2.218 3.903 ( -3.124 -1.161 -4.293) 5.435 3.903 ( 3.124 -1.161 -4.293) 5.435 4.014 ( -2.261 -1.849 2.047) 3.566 4.014 ( 2.261 -1.849 2.047) 3.566 4.068 ( -2.496 0.596 -0.840) 2.700 4.068 ( 2.496 0.596 -0.840) 2.700 4.668 ( -0.900 1.009 4.563) 4.759 4.668 ( 0.900 1.009 4.563) 4.759 4.888 ( -1.466 -4.315 -1.669) 4.853 4.888 ( 1.466 -4.315 -1.669) 4.853 5.100 ( -0.805 2.029 -0.893) 2.358 5.100 ( 0.805 2.029 -0.893) 2.358 5.304 ( -5.107 -6.191 -6.158) 10.116 5.304 ( 5.107 -6.191 -6.158) 10.116 5.522 ( -1.619 -1.639 1.989) 3.043 5.522 ( 1.619 -1.639 1.989) 3.043 5.602 ( -3.690 0.962 -0.931) 3.926 5.602 ( 3.690 0.962 -0.931) 3.926 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 1.403 2.250) 2.652 0.497 ( 0.000 1.993 4.107) 4.565 0.561 ( 0.000 3.116 0.399) 3.142 0.587 ( 0.000 2.598 0.479) 2.642 0.591 ( 0.000 4.345 0.002) 4.345 0.600 ( 0.000 4.306 3.950) 5.844 0.618 ( 0.000 1.564 1.056) 1.887 0.675 ( 0.000 0.490 1.277) 1.368 0.681 ( 0.000 4.041 5.171) 6.562 0.718 ( 0.000 0.760 0.205) 0.787 0.723 ( 0.000 -0.358 -0.799) 0.875 0.731 ( 0.000 0.843 1.022) 1.325 0.741 ( 0.000 1.749 0.659) 1.869 0.769 ( 0.000 0.244 2.286) 2.299 0.801 ( 0.000 -0.711 -0.970) 1.203 0.804 ( 0.000 -0.101 1.993) 1.996 0.831 ( 0.000 -1.560 -1.525) 2.181 0.860 ( 0.000 -1.342 1.663) 2.137 0.892 ( 0.000 0.360 0.576) 0.680 0.904 ( 0.000 1.697 -0.066) 1.698 0.914 ( 0.000 2.583 3.780) 4.578 0.936 ( 0.000 0.692 0.027) 0.692 0.966 ( 0.000 -3.751 3.594) 5.195 0.977 ( 0.000 4.138 -0.312) 4.149 1.001 ( 0.000 2.271 1.226) 2.581 1.044 ( 0.000 -2.392 -3.952) 4.619 1.044 ( 0.000 -2.685 -1.250) 2.961 1.064 ( 0.000 1.828 -0.161) 1.835 1.078 ( 0.000 0.763 -2.221) 2.348 1.096 ( 0.000 -1.447 0.365) 1.492 1.109 ( 0.000 -0.980 6.461) 6.535 1.142 ( 0.000 1.023 -0.403) 1.100 1.143 ( 0.000 -0.716 -1.180) 1.380 1.173 ( 0.000 2.443 -2.482) 3.482 1.198 ( 0.000 2.718 -7.345) 7.832 1.208 ( 0.000 -2.261 -1.332) 2.624 1.224 ( 0.000 1.801 -4.324) 4.684 1.243 ( 0.000 0.509 -3.915) 3.948 1.367 ( 0.000 -2.730 0.453) 2.767 1.454 ( 0.000 0.426 4.209) 4.231 1.486 ( 0.000 0.696 -0.215) 0.729 1.559 ( 0.000 5.311 9.918) 11.250 1.625 ( 0.000 -5.402 -8.227) 9.842 1.647 ( 0.000 -10.032 -3.019) 10.476 1.707 ( 0.000 8.951 5.413) 10.461 1.737 ( 0.000 9.729 -6.173) 11.522 1.778 ( 0.000 -6.233 -0.725) 6.275 1.785 ( 0.000 -9.133 -3.603) 9.818 1.973 ( 0.000 -0.013 -3.161) 3.161 1.982 ( 0.000 4.603 6.121) 7.658 1.986 ( 0.000 3.762 3.372) 5.052 2.053 ( 0.000 -0.542 1.563) 1.654 2.082 ( 0.000 -1.646 5.508) 5.749 2.140 ( 0.000 0.584 3.990) 4.032 2.200 ( 0.000 2.847 -11.154) 11.512 2.243 ( 0.000 -0.435 -2.723) 2.757 2.245 ( 0.000 -0.589 -3.354) 3.406 2.303 ( 0.000 -0.191 -4.989) 4.993 2.308 ( 0.000 1.844 -4.269) 4.650 2.324 ( 0.000 2.946 -3.406) 4.503 2.391 ( 0.000 -11.840 6.438) 13.477 2.417 ( 0.000 0.532 5.213) 5.240 2.427 ( 0.000 5.980 5.353) 8.026 2.452 ( 0.000 1.395 5.312) 5.493 2.599 ( 0.000 3.957 2.513) 4.688 2.616 ( 0.000 -2.827 -1.367) 3.140 2.674 ( 0.000 6.025 -3.083) 6.768 2.691 ( 0.000 0.165 -3.115) 3.119 2.711 ( 0.000 0.657 6.019) 6.054 2.741 ( 0.000 -5.132 -1.536) 5.357 2.854 ( 0.000 2.325 -0.272) 2.341 2.882 ( 0.000 2.007 0.791) 2.157 3.411 ( 0.000 0.251 -0.368) 0.445 3.416 ( 0.000 0.045 -0.347) 0.350 3.420 ( 0.000 1.621 -0.230) 1.638 3.455 ( 0.000 0.777 -0.860) 1.159 3.479 ( 0.000 0.291 1.077) 1.115 3.485 ( 0.000 0.732 -0.494) 0.883 3.493 ( 0.000 -0.626 0.376) 0.730 3.535 ( 0.000 0.793 -2.409) 2.536 3.542 ( 0.000 -0.833 0.539) 0.992 3.556 ( 0.000 -0.998 0.867) 1.322 3.592 ( 0.000 -1.216 0.000) 1.216 3.592 ( 0.000 -0.923 -2.294) 2.472 3.625 ( 0.000 -1.406 -2.664) 3.012 3.638 ( 0.000 -0.594 -1.241) 1.376 3.691 ( 0.000 -7.781 -5.631) 9.605 3.721 ( 0.000 -3.847 -2.668) 4.682 3.839 ( 0.000 1.224 2.260) 2.570 3.881 ( 0.000 2.265 0.093) 2.267 3.884 ( 0.000 -1.840 1.571) 2.419 3.956 ( 0.000 0.161 2.159) 2.165 3.973 ( 0.000 -1.145 -0.556) 1.273 3.997 ( 0.000 -2.482 4.547) 5.180 4.048 ( 0.000 3.902 0.572) 3.944 4.114 ( 0.000 0.358 -0.373) 0.517 4.688 ( 0.000 1.964 2.749) 3.378 4.698 ( 0.000 1.048 3.706) 3.851 4.822 ( 0.000 -1.535 -0.908) 1.783 4.837 ( 0.000 -2.689 -0.361) 2.713 5.092 ( 0.000 -3.079 -4.816) 5.716 5.119 ( 0.000 -2.853 -4.413) 5.255 5.122 ( 0.000 -0.943 -3.507) 3.632 5.206 ( 0.000 -10.032 -6.205) 11.796 5.500 ( 0.000 1.222 4.148) 4.325 5.520 ( 0.000 -0.571 3.540) 3.586 5.580 ( 0.000 1.992 0.905) 2.188 5.650 ( 0.000 -1.113 -1.140) 1.593 ======================= Grid point 49 (22/32) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -2.469 0.641 3.084) 4.002 0.487 ( 2.469 0.641 3.084) 4.002 0.564 ( -1.758 4.230 0.260) 4.588 0.564 ( 1.758 4.230 0.260) 4.588 0.597 ( -3.098 4.018 3.059) 5.925 0.597 ( 3.098 4.018 3.059) 5.925 0.648 ( -2.122 1.652 0.717) 2.783 0.648 ( 2.122 1.652 0.717) 2.783 0.687 ( -1.399 2.040 1.535) 2.912 0.687 ( 1.399 2.040 1.535) 2.912 0.740 ( -3.366 -0.888 1.565) 3.817 0.740 ( 3.366 -0.888 1.565) 3.817 0.773 ( -2.490 0.922 -0.864) 2.792 0.773 ( 2.490 0.922 -0.864) 2.792 0.821 ( -1.429 -0.360 1.979) 2.467 0.821 ( 1.429 -0.360 1.979) 2.467 0.825 ( -0.169 0.151 1.160) 1.181 0.825 ( 0.169 0.151 1.160) 1.181 0.888 ( -2.005 0.953 1.265) 2.555 0.888 ( 2.005 0.953 1.265) 2.555 0.917 ( -1.007 1.137 1.311) 2.007 0.917 ( 1.007 1.137 1.311) 2.007 0.961 ( -1.144 -0.544 -0.042) 1.268 0.961 ( 1.144 -0.544 -0.042) 1.268 1.009 ( -1.808 1.407 -0.278) 2.308 1.009 ( 1.808 1.407 -0.278) 2.308 1.063 ( -0.919 -0.329 -1.119) 1.485 1.063 ( 0.919 -0.329 -1.119) 1.485 1.106 ( -1.515 1.769 -1.254) 2.646 1.106 ( 1.515 1.769 -1.254) 2.646 1.130 ( -1.356 -0.527 -1.454) 2.057 1.130 ( 1.356 -0.527 -1.454) 2.057 1.197 ( -2.670 -1.026 -1.901) 3.434 1.197 ( 2.670 -1.026 -1.901) 3.434 1.211 ( -2.476 -0.122 -3.338) 4.158 1.211 ( 2.476 -0.122 -3.338) 4.158 1.269 ( -3.392 1.547 0.204) 3.734 1.269 ( 3.392 1.547 0.204) 3.734 1.316 ( -4.234 -1.611 2.867) 5.361 1.316 ( 4.234 -1.611 2.867) 5.361 1.494 ( -5.441 2.465 1.107) 6.075 1.494 ( 5.441 2.465 1.107) 6.075 1.633 ( -4.572 -8.460 -5.985) 11.327 1.633 ( 4.572 -8.460 -5.985) 11.327 1.763 ( -1.057 1.417 -3.932) 4.311 1.763 ( 1.057 1.417 -3.932) 4.311 1.837 ( -5.125 7.453 8.046) 12.106 1.837 ( 5.125 7.453 8.046) 12.106 1.919 ( -3.644 -2.851 -2.926) 5.475 1.919 ( 3.644 -2.851 -2.926) 5.475 2.036 ( -1.485 1.051 3.537) 3.978 2.036 ( 1.485 1.051 3.537) 3.978 2.107 ( -1.838 -2.257 1.031) 3.088 2.107 ( 1.838 -2.257 1.031) 3.088 2.216 ( -2.182 3.448 0.347) 4.095 2.216 ( 2.182 3.448 0.347) 4.095 2.254 ( -0.957 -0.511 -2.306) 2.548 2.254 ( 0.957 -0.511 -2.306) 2.548 2.303 ( -0.619 -2.129 -2.329) 3.216 2.303 ( 0.619 -2.129 -2.329) 3.216 2.433 ( -3.403 2.141 -1.963) 4.474 2.433 ( 3.403 2.141 -1.963) 4.474 2.488 ( -2.579 0.406 -2.911) 3.910 2.488 ( 2.579 0.406 -2.911) 3.910 2.588 ( -2.393 2.446 6.340) 7.204 2.588 ( 2.393 2.446 6.340) 7.204 2.609 ( -2.705 -2.003 4.727) 5.803 2.609 ( 2.705 -2.003 4.727) 5.803 2.810 ( -1.170 0.933 -1.253) 1.952 2.810 ( 1.170 0.933 -1.253) 1.952 2.836 ( -1.604 1.374 -1.435) 2.554 2.836 ( 1.604 1.374 -1.435) 2.554 3.412 ( -0.288 0.858 -0.339) 0.966 3.412 ( 0.288 0.858 -0.339) 0.966 3.438 ( -1.693 -0.617 -0.190) 1.812 3.438 ( 1.693 -0.617 -0.190) 1.812 3.471 ( -0.872 1.187 0.240) 1.492 3.471 ( 0.872 1.187 0.240) 1.492 3.528 ( -0.982 0.037 -0.933) 1.355 3.528 ( 0.982 0.037 -0.933) 1.355 3.546 ( -0.722 -0.258 0.553) 0.945 3.546 ( 0.722 -0.258 0.553) 0.945 3.595 ( -0.403 -1.179 -2.352) 2.662 3.595 ( 0.403 -1.179 -2.352) 2.662 3.625 ( -0.751 -1.313 -1.023) 1.826 3.625 ( 0.751 -1.313 -1.023) 1.826 3.712 ( -1.007 -5.275 -3.847) 6.606 3.712 ( 1.007 -5.275 -3.847) 6.606 3.868 ( -1.862 0.197 1.560) 2.437 3.868 ( 1.862 0.197 1.560) 2.437 3.896 ( -1.457 -0.373 0.253) 1.525 3.896 ( 1.457 -0.373 0.253) 1.525 3.993 ( -0.262 -0.367 3.602) 3.630 3.993 ( 0.262 -0.367 3.602) 3.630 4.089 ( -2.301 1.528 -0.465) 2.801 4.089 ( 2.301 1.528 -0.465) 2.801 4.693 ( -0.332 1.518 3.239) 3.592 4.693 ( 0.332 1.518 3.239) 3.592 4.829 ( -0.528 -1.972 -0.661) 2.146 4.829 ( 0.528 -1.972 -0.661) 2.146 5.102 ( -0.656 -2.073 -3.647) 4.246 5.102 ( 0.656 -2.073 -3.647) 4.246 5.168 ( -2.555 -6.348 -5.596) 8.840 5.168 ( 2.555 -6.348 -5.596) 8.840 5.513 ( -0.627 0.382 3.785) 3.855 5.513 ( 0.627 0.382 3.785) 3.855 5.612 ( -2.464 0.193 -0.187) 2.478 5.612 ( 2.464 0.193 -0.187) 2.478 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 -0.188 2.415) 2.423 0.503 ( 0.000 0.188 2.415) 2.423 0.608 ( 0.000 -1.391 0.206) 1.406 0.608 ( 0.000 1.391 0.206) 1.406 0.645 ( 0.000 -0.000 -1.431) 1.431 0.645 ( 0.000 0.000 -1.431) 1.431 0.668 ( 0.000 -3.648 1.386) 3.902 0.668 ( 0.000 3.648 1.386) 3.902 0.685 ( 0.000 -1.454 3.367) 3.667 0.685 ( 0.000 1.454 3.367) 3.667 0.736 ( 0.000 -0.481 2.049) 2.105 0.736 ( 0.000 0.481 2.049) 2.105 0.767 ( 0.000 -0.260 1.637) 1.658 0.767 ( 0.000 0.260 1.637) 1.658 0.815 ( 0.000 -0.948 3.608) 3.731 0.815 ( 0.000 0.948 3.608) 3.731 0.839 ( 0.000 -0.454 2.008) 2.059 0.839 ( 0.000 0.454 2.008) 2.059 0.886 ( 0.000 -0.053 1.059) 1.060 0.886 ( 0.000 0.053 1.059) 1.060 0.933 ( 0.000 -0.744 0.317) 0.809 0.933 ( 0.000 0.744 0.317) 0.809 0.965 ( 0.000 -2.617 2.192) 3.414 0.965 ( 0.000 2.617 2.192) 3.414 1.043 ( 0.000 -2.569 -1.737) 3.101 1.043 ( 0.000 2.569 -1.737) 3.101 1.054 ( 0.000 -1.837 0.418) 1.884 1.054 ( 0.000 1.837 0.418) 1.884 1.091 ( 0.000 -0.017 -0.027) 0.032 1.091 ( 0.000 0.017 -0.027) 0.032 1.154 ( 0.000 -2.672 -1.681) 3.157 1.154 ( 0.000 2.672 -1.681) 3.157 1.158 ( 0.000 -3.403 3.275) 4.722 1.158 ( 0.000 3.403 3.274) 4.722 1.202 ( 0.000 -0.429 -2.328) 2.368 1.202 ( 0.000 0.429 -2.328) 2.368 1.243 ( 0.000 -1.600 -4.969) 5.221 1.243 ( 0.000 1.600 -4.969) 5.221 1.382 ( 0.000 -0.101 0.966) 0.971 1.382 ( 0.000 0.101 0.966) 0.971 1.555 ( 0.000 -0.677 -1.262) 1.432 1.555 ( 0.000 0.677 -1.262) 1.432 1.590 ( 0.000 -0.057 2.664) 2.664 1.590 ( 0.000 0.057 2.664) 2.664 1.627 ( 0.000 -0.983 -10.891) 10.936 1.627 ( 0.000 0.983 -10.891) 10.936 1.906 ( 0.000 -2.870 -3.547) 4.563 1.906 ( 0.000 2.870 -3.547) 4.563 2.010 ( 0.000 -6.769 3.321) 7.539 2.010 ( 0.000 6.769 3.321) 7.539 2.042 ( 0.000 -1.280 4.712) 4.882 2.042 ( 0.000 1.280 4.712) 4.882 2.061 ( 0.000 -6.234 4.257) 7.549 2.061 ( 0.000 6.234 4.257) 7.549 2.210 ( 0.000 -1.681 -0.363) 1.719 2.210 ( 0.000 1.681 -0.363) 1.719 2.246 ( 0.000 -1.184 -3.841) 4.020 2.246 ( 0.000 1.184 -3.841) 4.020 2.309 ( 0.000 -0.008 -4.146) 4.146 2.309 ( 0.000 0.008 -4.146) 4.146 2.399 ( 0.000 -1.228 -0.232) 1.250 2.399 ( 0.000 1.228 -0.232) 1.250 2.520 ( 0.000 -0.000 6.098) 6.098 2.520 ( 0.000 0.000 6.098) 6.098 2.573 ( 0.000 -0.426 -3.683) 3.708 2.573 ( 0.000 0.426 -3.683) 3.708 2.677 ( 0.000 -2.135 5.583) 5.978 2.677 ( 0.000 2.135 5.583) 5.978 2.751 ( 0.000 -0.367 -0.935) 1.004 2.751 ( 0.000 0.367 -0.935) 1.004 2.891 ( 0.000 -0.996 0.552) 1.139 2.891 ( 0.000 0.996 0.552) 1.139 3.414 ( 0.000 -0.223 -0.254) 0.338 3.414 ( 0.000 0.223 -0.254) 0.338 3.454 ( 0.000 -1.065 -1.359) 1.726 3.454 ( 0.000 1.065 -1.359) 1.726 3.486 ( 0.000 -0.187 -0.512) 0.545 3.486 ( 0.000 0.187 -0.512) 0.545 3.516 ( 0.000 -2.233 -0.392) 2.267 3.516 ( 0.000 2.233 -0.392) 2.267 3.544 ( 0.000 -1.130 -0.822) 1.397 3.544 ( 0.000 1.130 -0.822) 1.397 3.568 ( 0.000 -0.004 -0.043) 0.043 3.568 ( 0.000 0.004 -0.043) 0.043 3.612 ( 0.000 -0.154 -3.773) 3.776 3.612 ( 0.000 0.154 -3.773) 3.776 3.652 ( 0.000 -2.619 -3.563) 4.421 3.652 ( 0.000 2.619 -3.563) 4.421 3.857 ( 0.000 -1.084 2.046) 2.316 3.857 ( 0.000 1.084 2.046) 2.316 3.932 ( 0.000 -2.799 0.357) 2.822 3.932 ( 0.000 2.799 0.357) 2.822 3.970 ( 0.000 -0.691 4.730) 4.780 3.970 ( 0.000 0.691 4.730) 4.780 4.103 ( 0.000 -1.661 0.321) 1.692 4.103 ( 0.000 1.661 0.321) 1.692 4.712 ( 0.000 -0.060 2.279) 2.279 4.712 ( 0.000 0.060 2.279) 2.279 4.810 ( 0.000 -0.330 -0.618) 0.701 4.810 ( 0.000 0.330 -0.618) 0.701 5.070 ( 0.000 -3.118 -4.060) 5.119 5.070 ( 0.000 3.118 -4.060) 5.119 5.106 ( 0.000 -0.417 -5.291) 5.307 5.106 ( 0.000 0.417 -5.291) 5.307 5.515 ( 0.000 -0.239 4.368) 4.374 5.515 ( 0.000 0.239 4.368) 4.374 5.619 ( 0.000 -2.025 0.116) 2.028 5.619 ( 0.000 2.025 0.116) 2.028 ======================= Grid point 53 (24/32) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -2.530 0.000 2.585) 3.617 0.493 ( 2.530 0.000 2.585) 3.617 0.612 ( -0.276 0.000 -1.970) 1.989 0.612 ( 0.276 0.000 -1.970) 1.989 0.640 ( -3.582 0.000 1.985) 4.095 0.640 ( 3.582 0.000 1.985) 4.095 0.651 ( -0.380 0.000 0.926) 1.001 0.651 ( 0.380 0.000 0.926) 1.001 0.712 ( -0.674 0.000 3.982) 4.039 0.712 ( 0.674 0.000 3.982) 4.039 0.734 ( -1.924 0.000 2.001) 2.776 0.734 ( 1.924 0.000 2.001) 2.776 0.773 ( -0.687 -0.000 0.413) 0.801 0.773 ( 0.687 -0.000 0.413) 0.801 0.809 ( -1.108 0.000 -0.546) 1.235 0.809 ( 1.108 0.000 -0.546) 1.235 0.852 ( -1.137 0.000 3.230) 3.424 0.852 ( 1.137 0.000 3.230) 3.424 0.882 ( -1.712 0.000 3.291) 3.710 0.882 ( 1.712 0.000 3.291) 3.710 0.929 ( -5.485 -0.000 2.231) 5.922 0.929 ( 5.485 -0.000 2.231) 5.922 0.971 ( -0.305 0.000 -0.662) 0.728 0.971 ( 0.305 0.000 -0.662) 0.728 1.030 ( -0.122 -0.000 -0.110) 0.164 1.030 ( 0.122 0.000 -0.110) 0.164 1.047 ( -4.203 -0.000 1.806) 4.575 1.047 ( 4.203 -0.000 1.806) 4.575 1.100 ( -2.055 0.000 2.336) 3.112 1.100 ( 2.055 0.000 2.336) 3.112 1.131 ( -2.093 0.000 -0.777) 2.232 1.131 ( 2.093 0.000 -0.777) 2.232 1.180 ( -0.332 -0.000 -5.338) 5.348 1.180 ( 0.332 -0.000 -5.338) 5.348 1.211 ( -1.868 0.000 0.921) 2.083 1.211 ( 1.868 0.000 0.921) 2.083 1.238 ( -0.917 0.000 -4.682) 4.771 1.238 ( 0.917 0.000 -4.682) 4.771 1.395 ( -9.440 0.000 2.152) 9.682 1.395 ( 9.440 0.000 2.152) 9.682 1.505 ( -0.405 -0.000 -7.431) 7.442 1.505 ( 0.405 -0.000 -7.431) 7.442 1.558 ( -4.808 0.000 2.082) 5.239 1.558 ( 4.808 0.000 2.082) 5.239 1.751 ( -5.477 0.000 -3.167) 6.327 1.751 ( 5.477 0.000 -3.167) 6.327 1.854 ( -3.025 0.000 -9.497) 9.967 1.854 ( 3.025 0.000 -9.497) 9.967 1.979 ( -2.721 -0.000 6.562) 7.103 1.979 ( 2.721 -0.000 6.562) 7.103 2.031 ( -0.790 0.000 5.041) 5.102 2.031 ( 0.790 0.000 5.041) 5.102 2.067 ( -0.419 0.000 4.261) 4.281 2.067 ( 0.419 0.000 4.261) 4.281 2.196 ( -1.966 0.000 -2.436) 3.130 2.196 ( 1.966 0.000 -2.436) 3.130 2.275 ( -0.638 0.000 -3.456) 3.514 2.275 ( 0.638 0.000 -3.456) 3.514 2.328 ( -5.372 0.000 0.042) 5.372 2.328 ( 5.372 0.000 0.042) 5.372 2.408 ( -5.035 -0.000 -2.141) 5.471 2.408 ( 5.035 0.000 -2.141) 5.471 2.516 ( -7.545 0.000 6.734) 10.113 2.516 ( 7.545 0.000 6.734) 10.113 2.560 ( -8.113 -0.000 -5.085) 9.575 2.560 ( 8.113 -0.000 -5.085) 9.575 2.667 ( -3.020 0.000 6.564) 7.225 2.667 ( 3.020 0.000 6.564) 7.225 2.780 ( -5.589 0.000 -1.718) 5.847 2.780 ( 5.589 0.000 -1.718) 5.847 2.872 ( -2.783 0.000 0.562) 2.839 2.872 ( 2.783 0.000 0.562) 2.839 3.421 ( -0.395 0.000 -0.502) 0.639 3.421 ( 0.395 0.000 -0.502) 0.639 3.434 ( -1.078 0.000 -0.723) 1.298 3.434 ( 1.078 0.000 -0.723) 1.298 3.488 ( -1.126 0.000 -0.182) 1.141 3.488 ( 1.126 0.000 -0.182) 1.141 3.525 ( -0.057 0.000 -0.002) 0.057 3.525 ( 0.057 0.000 -0.002) 0.057 3.539 ( -0.390 0.000 -0.264) 0.470 3.539 ( 0.390 0.000 -0.264) 0.470 3.588 ( -0.113 0.000 -3.178) 3.180 3.588 ( 0.113 0.000 -3.178) 3.180 3.610 ( -1.374 0.000 -1.889) 2.336 3.610 ( 1.374 0.000 -1.889) 2.336 3.644 ( -0.648 -0.000 -3.804) 3.859 3.644 ( 0.648 -0.000 -3.804) 3.859 3.872 ( -0.227 0.000 2.087) 2.099 3.872 ( 0.227 0.000 2.087) 2.099 3.891 ( -0.416 0.000 1.261) 1.328 3.891 ( 0.416 0.000 1.261) 1.328 3.992 ( -1.185 0.000 4.364) 4.522 3.992 ( 1.185 0.000 4.364) 4.522 4.107 ( -1.280 0.000 -0.278) 1.310 4.107 ( 1.280 0.000 -0.278) 1.310 4.712 ( -0.090 0.000 2.215) 2.217 4.712 ( 0.090 0.000 2.215) 2.217 4.811 ( -0.018 0.000 -0.523) 0.523 4.811 ( 0.018 0.000 -0.523) 0.523 5.056 ( -0.115 0.000 -3.321) 3.323 5.056 ( 0.115 0.000 -3.321) 3.323 5.118 ( -0.084 0.000 -6.040) 6.041 5.118 ( 0.084 0.000 -6.040) 6.041 5.520 ( -0.437 0.000 4.323) 4.345 5.520 ( 0.437 0.000 4.323) 4.345 5.613 ( -0.370 0.000 0.208) 0.424 5.613 ( 0.370 0.000 0.208) 0.424 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 0.000 -0.012) 0.012 0.411 ( 0.000 0.000 0.012) 0.012 0.510 ( 0.000 0.000 -1.582) 1.582 0.510 ( 0.000 0.000 1.582) 1.582 0.536 ( 0.000 0.000 -0.844) 0.844 0.536 ( 0.000 0.000 0.844) 0.844 0.657 ( 0.000 0.000 -3.695) 3.695 0.657 ( 0.000 0.000 3.695) 3.695 0.673 ( 0.000 0.000 -10.302) 10.302 0.673 ( 0.000 0.000 10.302) 10.302 0.703 ( 0.000 0.000 -1.395) 1.395 0.703 ( 0.000 0.000 1.395) 1.395 0.722 ( 0.000 0.000 -0.730) 0.730 0.722 ( 0.000 0.000 0.730) 0.730 0.739 ( 0.000 0.000 -1.608) 1.608 0.739 ( 0.000 0.000 1.608) 1.608 0.817 ( 0.000 0.000 -4.619) 4.619 0.817 ( 0.000 0.000 4.619) 4.619 0.836 ( 0.000 0.000 -2.100) 2.100 0.836 ( 0.000 0.000 2.100) 2.100 0.911 ( 0.000 0.000 -3.387) 3.387 0.911 ( 0.000 0.000 3.387) 3.387 0.928 ( 0.000 0.000 -6.395) 6.395 0.928 ( 0.000 0.000 6.395) 6.395 0.988 ( 0.000 0.000 -5.476) 5.476 0.988 ( 0.000 0.000 5.476) 5.476 1.028 ( 0.000 0.000 -3.974) 3.974 1.028 ( 0.000 0.000 3.974) 3.974 1.085 ( 0.000 0.000 -2.825) 2.825 1.085 ( 0.000 0.000 2.825) 2.825 1.093 ( 0.000 0.000 -0.780) 0.780 1.093 ( 0.000 0.000 0.780) 0.780 1.121 ( 0.000 0.000 -0.646) 0.646 1.121 ( 0.000 0.000 0.646) 0.646 1.149 ( 0.000 0.000 -2.018) 2.018 1.149 ( 0.000 0.000 2.018) 2.018 1.327 ( 0.000 0.000 -1.336) 1.336 1.327 ( 0.000 0.000 1.336) 1.336 1.520 ( 0.000 0.000 -4.716) 4.716 1.520 ( 0.000 0.000 4.716) 4.716 1.584 ( 0.000 0.000 -7.458) 7.458 1.584 ( 0.000 0.000 7.458) 7.458 1.617 ( 0.000 0.000 -9.373) 9.373 1.617 ( 0.000 0.000 9.373) 9.373 1.822 ( 0.000 0.000 -0.463) 0.463 1.822 ( 0.000 0.000 0.463) 0.463 1.917 ( 0.000 0.000 -8.244) 8.244 1.917 ( 0.000 0.000 8.244) 8.244 1.942 ( 0.000 0.000 -2.817) 2.817 1.942 ( 0.000 0.000 2.817) 2.817 1.949 ( 0.000 0.000 -0.018) 0.018 1.949 ( 0.000 0.000 0.018) 0.018 1.986 ( 0.000 0.000 -1.135) 1.135 1.986 ( 0.000 0.000 1.135) 1.135 2.193 ( 0.000 0.000 -3.722) 3.722 2.193 ( 0.000 0.000 3.722) 3.722 2.241 ( 0.000 0.000 -3.088) 3.088 2.241 ( 0.000 0.000 3.088) 3.088 2.275 ( 0.000 0.000 -2.182) 2.182 2.275 ( 0.000 0.000 2.182) 2.182 2.365 ( 0.000 0.000 -0.929) 0.929 2.365 ( 0.000 0.000 0.929) 0.929 2.446 ( 0.000 0.000 -2.311) 2.311 2.446 ( 0.000 0.000 2.311) 2.311 2.594 ( 0.000 0.000 -3.007) 3.007 2.594 ( 0.000 0.000 3.007) 3.007 2.686 ( 0.000 0.000 -2.809) 2.809 2.686 ( 0.000 0.000 2.809) 2.809 2.722 ( 0.000 0.000 -4.808) 4.808 2.722 ( 0.000 0.000 4.808) 4.808 2.876 ( 0.000 0.000 -4.385) 4.385 2.876 ( 0.000 0.000 4.385) 4.385 3.417 ( 0.000 0.000 -3.186) 3.186 3.417 ( 0.000 0.000 3.186) 3.186 3.419 ( 0.000 0.000 -0.329) 0.329 3.419 ( 0.000 0.000 0.329) 0.329 3.455 ( 0.000 0.000 -0.394) 0.394 3.455 ( 0.000 0.000 0.394) 0.394 3.502 ( 0.000 0.000 -2.857) 2.857 3.502 ( 0.000 0.000 2.857) 2.857 3.626 ( 0.000 0.000 -2.294) 2.294 3.626 ( 0.000 0.000 2.294) 2.294 3.633 ( 0.000 0.000 -3.914) 3.914 3.633 ( 0.000 0.000 3.914) 3.914 3.660 ( 0.000 0.000 -6.747) 6.747 3.660 ( 0.000 0.000 6.747) 6.747 3.719 ( 0.000 0.000 -6.263) 6.263 3.719 ( 0.000 0.000 6.263) 6.263 3.828 ( 0.000 0.000 -0.664) 0.664 3.828 ( 0.000 0.000 0.664) 0.664 3.934 ( 0.000 0.000 -0.349) 0.349 3.934 ( 0.000 0.000 0.349) 0.349 3.973 ( 0.000 0.000 -0.995) 0.995 3.973 ( 0.000 0.000 0.995) 0.995 4.097 ( 0.000 0.000 -0.445) 0.445 4.097 ( 0.000 0.000 0.445) 0.445 4.774 ( 0.000 0.000 -7.629) 7.629 4.774 ( 0.000 0.000 7.629) 7.629 4.841 ( 0.000 0.000 -8.624) 8.624 4.841 ( 0.000 0.000 8.624) 8.624 5.141 ( 0.000 0.000 -5.960) 5.960 5.141 ( 0.000 0.000 5.960) 5.960 5.215 ( 0.000 0.000 -9.753) 9.753 5.215 ( 0.000 0.000 9.753) 9.753 5.535 ( 0.000 0.000 -1.402) 1.402 5.535 ( 0.000 0.000 1.402) 1.402 5.622 ( 0.000 0.000 -1.267) 1.267 5.622 ( 0.000 0.000 1.267) 1.267 ======================= Grid point 65 (26/32) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -2.696 0.000 -0.280) 2.710 0.443 ( -2.696 0.000 0.280) 2.710 0.443 ( 2.696 0.000 -0.280) 2.710 0.443 ( 2.696 0.000 0.280) 2.710 0.608 ( -3.349 0.000 -1.529) 3.681 0.608 ( 3.349 0.000 -1.529) 3.681 0.608 ( -3.349 0.000 1.529) 3.681 0.608 ( 3.349 0.000 1.529) 3.681 0.690 ( -1.316 0.000 -4.494) 4.683 0.690 ( 1.316 0.000 -4.494) 4.683 0.690 ( -1.316 0.000 4.494) 4.683 0.690 ( 1.316 0.000 4.494) 4.683 0.754 ( -1.413 0.000 -0.615) 1.541 0.754 ( 1.413 0.000 -0.615) 1.541 0.754 ( -1.413 0.000 0.615) 1.541 0.754 ( 1.413 0.000 0.615) 1.541 0.792 ( -1.482 0.000 -4.396) 4.639 0.792 ( 1.482 0.000 -4.396) 4.639 0.792 ( -1.482 0.000 4.396) 4.639 0.792 ( 1.482 0.000 4.396) 4.639 0.917 ( -2.280 0.000 -4.305) 4.872 0.917 ( 2.280 0.000 -4.305) 4.872 0.917 ( -2.280 0.000 4.305) 4.872 0.917 ( 2.280 0.000 4.305) 4.872 1.016 ( -3.037 0.000 -2.031) 3.654 1.016 ( 3.037 0.000 -2.031) 3.654 1.016 ( -3.037 0.000 2.031) 3.654 1.016 ( 3.037 0.000 2.031) 3.654 1.085 ( -1.723 0.000 -3.735) 4.113 1.085 ( 1.723 0.000 -3.735) 4.113 1.085 ( -1.723 0.000 3.735) 4.113 1.085 ( 1.723 0.000 3.735) 4.113 1.217 ( -6.452 0.000 -1.788) 6.695 1.217 ( -6.452 0.000 1.788) 6.695 1.217 ( 6.452 0.000 -1.788) 6.695 1.217 ( 6.452 0.000 1.788) 6.695 1.282 ( -9.202 0.000 -4.639) 10.305 1.282 ( 9.202 0.000 -4.639) 10.305 1.282 ( -9.202 0.000 4.639) 10.305 1.282 ( 9.202 0.000 4.639) 10.305 1.695 ( -6.690 0.000 -8.301) 10.661 1.695 ( 6.690 0.000 -8.301) 10.661 1.695 ( -6.690 0.000 8.301) 10.661 1.695 ( 6.690 0.000 8.301) 10.661 1.855 ( -8.338 0.000 -7.402) 11.150 1.855 ( 8.338 0.000 -7.402) 11.150 1.855 ( -8.338 0.000 7.402) 11.150 1.855 ( 8.338 0.000 7.402) 11.150 1.955 ( -0.187 0.000 -0.118) 0.221 1.955 ( 0.187 0.000 -0.118) 0.221 1.955 ( -0.187 0.000 0.118) 0.221 1.955 ( 0.187 0.000 0.118) 0.221 2.054 ( -7.563 0.000 -3.511) 8.339 2.054 ( 7.563 0.000 -3.511) 8.339 2.054 ( -7.563 0.000 3.511) 8.339 2.054 ( 7.563 0.000 3.511) 8.339 2.235 ( -3.164 0.000 -4.643) 5.619 2.235 ( 3.164 0.000 -4.643) 5.619 2.235 ( -3.164 0.000 4.643) 5.619 2.235 ( 3.164 0.000 4.643) 5.619 2.501 ( -7.375 0.000 -1.862) 7.606 2.501 ( -7.375 0.000 1.862) 7.606 2.501 ( 7.375 0.000 -1.862) 7.606 2.501 ( 7.375 0.000 1.862) 7.606 2.553 ( -5.694 0.000 -4.415) 7.205 2.553 ( 5.694 0.000 -4.415) 7.205 2.553 ( -5.694 0.000 4.415) 7.205 2.553 ( 5.694 0.000 4.415) 7.205 2.833 ( -3.854 0.000 -1.200) 4.037 2.833 ( -3.854 0.000 1.200) 4.037 2.833 ( 3.854 0.000 -1.200) 4.037 2.833 ( 3.854 0.000 1.200) 4.037 3.420 ( -0.072 0.000 -1.172) 1.174 3.420 ( 0.072 0.000 -1.172) 1.174 3.420 ( -0.072 0.000 1.172) 1.174 3.420 ( 0.072 0.000 1.172) 1.174 3.476 ( -1.729 0.000 -2.730) 3.231 3.476 ( 1.729 0.000 -2.730) 3.231 3.476 ( -1.729 0.000 2.730) 3.231 3.476 ( 1.729 0.000 2.730) 3.231 3.623 ( -0.570 0.000 -2.280) 2.350 3.623 ( 0.570 0.000 -2.280) 2.350 3.623 ( -0.570 0.000 2.280) 2.350 3.623 ( 0.570 0.000 2.280) 2.350 3.696 ( -1.848 0.000 -6.847) 7.092 3.696 ( 1.848 0.000 -6.847) 7.092 3.696 ( -1.848 0.000 6.847) 7.092 3.696 ( 1.848 0.000 6.847) 7.092 3.862 ( -2.822 0.000 -0.224) 2.831 3.862 ( -2.822 0.000 0.224) 2.831 3.862 ( 2.822 0.000 -0.224) 2.831 3.862 ( 2.822 0.000 0.224) 2.831 4.055 ( -3.452 0.000 -0.021) 3.453 4.055 ( -3.452 0.000 0.021) 3.453 4.055 ( 3.452 0.000 -0.021) 3.453 4.055 ( 3.452 0.000 0.021) 3.453 4.803 ( -2.257 0.000 -7.951) 8.265 4.803 ( 2.257 0.000 -7.951) 8.265 4.803 ( -2.257 0.000 7.951) 8.265 4.803 ( 2.257 0.000 7.951) 8.265 5.182 ( -2.464 0.000 -7.926) 8.300 5.182 ( 2.464 0.000 -7.926) 8.300 5.182 ( -2.464 0.000 7.926) 8.300 5.182 ( 2.464 0.000 7.926) 8.300 5.578 ( -2.972 0.000 -0.002) 2.972 5.578 ( -2.972 0.000 0.002) 2.972 5.578 ( 2.972 0.000 -0.002) 2.972 5.578 ( 2.972 0.000 0.002) 2.972 ======================= Grid point 69 (27/32) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 4.603 -1.054) 4.722 0.464 ( 0.000 4.603 1.054) 4.722 0.542 ( 0.000 2.770 -0.447) 2.806 0.542 ( 0.000 2.770 0.447) 2.806 0.567 ( 0.000 2.468 -2.384) 3.431 0.567 ( 0.000 2.468 2.384) 3.431 0.641 ( 0.000 0.263 -5.213) 5.219 0.641 ( 0.000 0.263 5.213) 5.219 0.681 ( 0.000 -0.133 -1.661) 1.667 0.681 ( 0.000 -0.133 1.661) 1.667 0.715 ( 0.000 1.334 -0.824) 1.568 0.715 ( 0.000 1.334 0.824) 1.568 0.756 ( 0.000 1.501 -2.481) 2.900 0.756 ( 0.000 1.501 2.481) 2.900 0.767 ( 0.000 4.362 -2.673) 5.116 0.767 ( 0.000 4.362 2.673) 5.116 0.833 ( 0.000 2.141 -2.219) 3.083 0.833 ( 0.000 2.141 2.219) 3.083 0.838 ( 0.000 0.453 -1.542) 1.607 0.838 ( 0.000 0.454 1.542) 1.607 0.914 ( 0.000 0.517 -3.988) 4.021 0.914 ( 0.000 0.517 3.988) 4.021 0.924 ( 0.000 -0.169 -4.077) 4.081 0.924 ( 0.000 -0.169 4.077) 4.081 1.019 ( 0.000 2.183 -4.407) 4.918 1.019 ( 0.000 2.183 4.407) 4.918 1.030 ( 0.000 0.488 -4.349) 4.377 1.030 ( 0.000 0.488 4.349) 4.377 1.077 ( 0.000 -0.536 -3.963) 3.999 1.077 ( 0.000 -0.536 3.963) 3.999 1.114 ( 0.000 1.052 -2.650) 2.851 1.114 ( 0.000 1.052 2.650) 2.851 1.139 ( 0.000 -0.639 -2.652) 2.728 1.139 ( 0.000 -0.639 2.652) 2.728 1.150 ( 0.000 2.053 -0.931) 2.254 1.150 ( 0.000 2.053 0.931) 2.254 1.381 ( 0.000 6.235 -3.828) 7.317 1.381 ( 0.000 6.235 3.828) 7.317 1.399 ( 0.000 -9.615 -7.602) 12.257 1.399 ( 0.000 -9.615 7.602) 12.257 1.466 ( 0.000 -8.437 -9.407) 12.636 1.466 ( 0.000 -8.437 9.407) 12.636 1.663 ( 0.000 5.833 -8.616) 10.405 1.663 ( 0.000 5.833 8.616) 10.405 1.860 ( 0.000 -4.667 -5.107) 6.919 1.860 ( 0.000 -4.667 5.107) 6.919 1.867 ( 0.000 -7.620 -5.760) 9.552 1.867 ( 0.000 -7.620 5.760) 9.552 1.934 ( 0.000 -1.061 -0.892) 1.386 1.934 ( 0.000 -1.061 0.892) 1.386 1.989 ( 0.000 4.527 -4.896) 6.668 1.989 ( 0.000 4.527 4.896) 6.668 2.034 ( 0.000 8.104 -7.841) 11.277 2.034 ( 0.000 8.104 7.841) 11.277 2.203 ( 0.000 0.932 -3.907) 4.017 2.203 ( 0.000 0.932 3.907) 4.017 2.239 ( 0.000 -0.316 -1.339) 1.376 2.239 ( 0.000 -0.316 1.339) 1.376 2.244 ( 0.000 -2.726 -1.984) 3.372 2.244 ( 0.000 -2.726 1.984) 3.372 2.407 ( 0.000 4.992 -3.820) 6.286 2.407 ( 0.000 4.992 3.820) 6.286 2.470 ( 0.000 3.158 -4.437) 5.446 2.470 ( 0.000 3.158 4.437) 5.446 2.586 ( 0.000 -1.161 -3.955) 4.122 2.586 ( 0.000 -1.161 3.955) 4.122 2.704 ( 0.000 -0.796 -0.508) 0.944 2.704 ( 0.000 -0.796 0.508) 0.944 2.767 ( 0.000 4.165 -4.904) 6.434 2.767 ( 0.000 4.165 4.904) 6.434 2.804 ( 0.000 -4.957 -2.645) 5.619 2.804 ( 0.000 -4.957 2.645) 5.619 3.420 ( 0.000 0.266 -0.695) 0.745 3.420 ( 0.000 0.266 0.695) 0.745 3.423 ( 0.000 0.586 -2.450) 2.519 3.423 ( 0.000 0.586 2.450) 2.519 3.472 ( 0.000 1.267 -0.506) 1.364 3.472 ( 0.000 1.267 0.506) 1.364 3.498 ( 0.000 -0.438 -1.909) 1.959 3.498 ( 0.000 -0.438 1.909) 1.959 3.604 ( 0.000 -2.083 -2.474) 3.234 3.604 ( 0.000 -2.083 2.474) 3.234 3.609 ( 0.000 -2.411 -2.867) 3.746 3.609 ( 0.000 -2.411 2.867) 3.746 3.655 ( 0.000 -0.844 -4.286) 4.369 3.655 ( 0.000 -0.844 4.286) 4.369 3.704 ( 0.000 -1.886 -5.794) 6.093 3.704 ( 0.000 -1.886 5.794) 6.093 3.838 ( 0.000 1.021 -1.076) 1.483 3.838 ( 0.000 1.021 1.076) 1.483 3.961 ( 0.000 2.855 -1.312) 3.142 3.961 ( 0.000 2.855 1.312) 3.142 3.962 ( 0.000 -1.090 -1.842) 2.141 3.962 ( 0.000 -1.090 1.842) 2.141 4.087 ( 0.000 -0.746 -1.088) 1.319 4.087 ( 0.000 -0.746 1.088) 1.319 4.769 ( 0.000 -0.386 -6.378) 6.389 4.769 ( 0.000 -0.386 6.378) 6.389 4.821 ( 0.000 -1.749 -6.961) 7.177 4.821 ( 0.000 -1.749 6.961) 7.177 5.115 ( 0.000 -2.742 -3.948) 4.807 5.115 ( 0.000 -2.742 3.948) 4.807 5.187 ( 0.000 -3.163 -7.344) 7.997 5.187 ( 0.000 -3.163 7.344) 7.997 5.543 ( 0.000 0.907 -1.757) 1.977 5.543 ( 0.000 0.907 1.757) 1.977 5.611 ( 0.000 -0.838 -2.844) 2.964 5.611 ( 0.000 -0.838 2.844) 2.964 ======================= Grid point 71 (28/32) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -1.881 3.941 -0.355) 4.381 0.492 ( -1.669 3.941 -0.207) 4.285 0.492 ( 1.669 3.941 0.207) 4.285 0.492 ( 1.881 3.941 0.355) 4.381 0.618 ( -1.646 1.196 -4.053) 4.536 0.618 ( 1.107 1.196 -4.033) 4.350 0.618 ( -1.107 1.196 4.033) 4.350 0.618 ( 1.646 1.196 4.053) 4.536 0.694 ( -1.060 0.826 -3.778) 4.010 0.694 ( 0.822 0.826 -3.771) 3.947 0.694 ( -0.822 0.826 3.771) 3.947 0.694 ( 1.060 0.826 3.778) 4.010 0.767 ( -1.672 1.383 -2.494) 3.306 0.767 ( 1.375 1.383 -2.474) 3.150 0.767 ( -1.375 1.383 2.474) 3.150 0.767 ( 1.672 1.383 2.494) 3.306 0.823 ( -1.576 2.788 -1.530) 3.549 0.823 ( 0.108 2.788 -1.438) 3.139 0.823 ( -0.108 2.788 1.438) 3.139 0.823 ( 1.576 2.788 1.530) 3.549 0.924 ( -2.624 0.899 -4.271) 5.092 0.924 ( 2.539 0.899 -4.265) 5.044 0.924 ( -2.539 0.899 4.265) 5.044 0.924 ( 2.624 0.899 4.271) 5.092 1.024 ( -1.689 0.820 -1.554) 2.437 1.024 ( 1.049 0.820 -1.490) 1.998 1.024 ( -1.049 0.820 1.490) 1.998 1.024 ( 1.689 0.820 1.554) 2.437 1.079 ( -1.309 -0.838 -2.363) 2.828 1.079 ( 1.076 -0.838 -2.350) 2.717 1.079 ( -1.076 -0.838 2.350) 2.717 1.079 ( 1.309 -0.838 2.363) 2.828 1.204 ( -2.760 -1.961 -2.136) 4.003 1.204 ( 2.636 -1.961 -2.119) 3.909 1.204 ( -2.636 -1.961 2.119) 3.909 1.204 ( 2.760 -1.961 2.136) 4.003 1.289 ( -3.527 2.626 -7.915) 9.055 1.289 ( 3.242 2.626 -7.902) 8.936 1.289 ( -3.242 2.626 7.902) 8.936 1.289 ( 3.527 2.626 7.915) 9.055 1.681 ( -9.034 -10.651 -7.051) 15.645 1.681 ( 6.143 -10.651 -6.696) 14.000 1.681 ( -6.143 -10.651 6.696) 14.000 1.681 ( 9.034 -10.651 7.051) 15.645 1.811 ( -6.970 6.181 -3.746) 10.041 1.811 ( 6.951 6.181 -3.743) 10.026 1.811 ( -6.951 6.181 3.743) 10.026 1.811 ( 6.970 6.181 3.746) 10.041 1.934 ( -0.674 -1.582 -2.483) 3.020 1.934 ( 0.674 -1.582 -2.483) 3.020 1.934 ( -0.674 -1.582 2.483) 3.020 1.934 ( 0.674 -1.582 2.483) 3.020 2.122 ( -3.256 3.888 -5.175) 7.246 2.122 ( 1.626 3.888 -5.089) 6.608 2.122 ( -1.626 3.888 5.089) 6.608 2.122 ( 3.256 3.888 5.175) 7.246 2.244 ( -3.033 1.004 -5.121) 6.036 2.244 ( 3.028 1.004 -5.120) 6.033 2.244 ( -3.028 1.004 5.120) 6.033 2.244 ( 3.033 1.004 5.121) 6.036 2.483 ( -6.652 -3.236 -3.009) 7.986 2.483 ( 5.874 -3.236 -2.823) 7.277 2.483 ( -5.874 -3.236 2.823) 7.277 2.483 ( 6.652 -3.236 3.009) 7.986 2.604 ( -7.066 5.948 -6.138) 11.090 2.604 ( 7.051 5.948 -6.136) 11.079 2.604 ( -7.051 5.948 6.136) 11.079 2.604 ( 7.066 5.948 6.138) 11.090 2.802 ( -0.701 -2.655 -3.010) 4.075 2.802 ( 0.284 -2.655 -3.003) 4.018 2.802 ( -0.284 -2.655 3.003) 4.018 2.802 ( 0.701 -2.655 3.010) 4.075 3.423 ( -0.160 0.380 -1.538) 1.592 3.423 ( 0.153 0.380 -1.538) 1.592 3.423 ( -0.153 0.380 1.538) 1.592 3.423 ( 0.160 0.380 1.538) 1.592 3.481 ( -0.786 0.294 -2.373) 2.517 3.481 ( 0.691 0.294 -2.369) 2.486 3.481 ( -0.691 0.294 2.369) 2.486 3.481 ( 0.786 0.294 2.373) 2.517 3.605 ( -0.468 -1.819 -1.981) 2.730 3.605 ( 0.467 -1.819 -1.981) 2.730 3.605 ( -0.467 -1.819 1.981) 2.730 3.605 ( 0.468 -1.819 1.981) 2.730 3.684 ( -1.672 -1.586 -5.660) 6.112 3.684 ( 1.672 -1.586 -5.660) 6.112 3.684 ( -1.672 -1.586 5.660) 6.112 3.684 ( 1.672 -1.586 5.660) 6.112 3.876 ( -3.004 1.174 -0.884) 3.344 3.876 ( -1.623 1.174 0.268) 2.021 3.876 ( 1.623 1.174 -0.268) 2.021 3.876 ( 3.004 1.174 0.884) 3.344 4.050 ( -2.972 -0.193 -1.208) 3.214 4.050 ( 0.230 -0.193 -0.696) 0.758 4.050 ( -0.230 -0.193 0.696) 0.758 4.050 ( 2.972 -0.193 1.208) 3.214 4.793 ( -1.772 -0.936 -6.529) 6.829 4.793 ( 1.772 -0.936 -6.529) 6.829 4.793 ( -1.772 -0.936 6.529) 6.829 4.793 ( 1.772 -0.936 6.529) 6.829 5.154 ( -2.386 -3.048 -5.780) 6.956 5.154 ( 2.355 -3.048 -5.778) 6.945 5.154 ( -2.355 -3.048 5.778) 6.945 5.154 ( 2.386 -3.048 5.780) 6.956 5.576 ( -2.321 0.026 -2.105) 3.134 5.576 ( 2.296 0.026 -2.103) 3.114 5.576 ( -2.296 0.026 2.103) 3.114 5.576 ( 2.321 0.026 2.105) 3.134 ======================= Grid point 75 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 2.908 -2.598) 3.900 0.540 ( 0.000 2.908 2.598) 3.900 0.587 ( 0.000 -0.072 -2.004) 2.005 0.587 ( 0.000 -0.072 2.004) 2.005 0.593 ( 0.000 2.404 -1.079) 2.635 0.593 ( 0.000 2.404 1.079) 2.635 0.652 ( 0.000 -0.997 -2.510) 2.701 0.652 ( 0.000 -0.997 2.510) 2.701 0.722 ( 0.000 5.352 -1.882) 5.674 0.722 ( 0.000 5.352 1.882) 5.674 0.747 ( 0.000 1.810 -0.415) 1.857 0.747 ( 0.000 1.810 0.415) 1.857 0.783 ( 0.000 1.396 -0.749) 1.584 0.783 ( 0.000 1.396 0.749) 1.584 0.850 ( 0.000 3.703 -2.349) 4.385 0.850 ( 0.000 3.703 2.349) 4.385 0.860 ( 0.000 1.843 -3.726) 4.157 0.860 ( 0.000 1.843 3.726) 4.157 0.895 ( 0.000 2.101 -2.815) 3.512 0.895 ( 0.000 2.101 2.815) 3.512 0.929 ( 0.000 0.920 -2.500) 2.664 0.929 ( 0.000 0.920 2.500) 2.664 0.934 ( 0.000 2.313 -1.923) 3.008 0.934 ( 0.000 2.313 1.923) 3.008 1.012 ( 0.000 -1.880 -5.401) 5.719 1.012 ( 0.000 -1.880 5.401) 5.719 1.045 ( 0.000 0.596 -2.486) 2.557 1.045 ( 0.000 0.596 2.486) 2.557 1.068 ( 0.000 -1.551 -3.165) 3.525 1.068 ( 0.000 -1.551 3.165) 3.525 1.115 ( 0.000 -1.379 -1.719) 2.204 1.115 ( 0.000 -1.379 1.719) 2.204 1.171 ( 0.000 0.389 -1.158) 1.222 1.171 ( 0.000 0.389 1.158) 1.222 1.174 ( 0.000 4.222 -2.751) 5.039 1.174 ( 0.000 4.222 2.751) 5.039 1.257 ( 0.000 -3.363 -7.943) 8.625 1.257 ( 0.000 -3.363 7.943) 8.625 1.343 ( 0.000 -2.150 -12.496) 12.679 1.343 ( 0.000 -2.150 12.496) 12.679 1.548 ( 0.000 7.472 -5.202) 9.104 1.548 ( 0.000 7.472 5.202) 9.104 1.665 ( 0.000 -10.836 -4.103) 11.586 1.665 ( 0.000 -10.836 4.103) 11.586 1.682 ( 0.000 -9.530 -4.697) 10.625 1.682 ( 0.000 -9.530 4.697) 10.625 1.807 ( 0.000 1.978 -7.566) 7.820 1.807 ( 0.000 1.978 7.566) 7.820 1.933 ( 0.000 5.252 -9.247) 10.634 1.933 ( 0.000 5.252 9.247) 10.634 2.084 ( 0.000 3.959 -0.766) 4.032 2.084 ( 0.000 3.959 0.766) 4.032 2.138 ( 0.000 2.183 -6.976) 7.310 2.138 ( 0.000 2.183 6.976) 7.310 2.186 ( 0.000 -1.641 -4.395) 4.692 2.186 ( 0.000 -1.641 4.395) 4.692 2.227 ( 0.000 -0.877 -2.059) 2.238 2.227 ( 0.000 -0.877 2.059) 2.238 2.236 ( 0.000 1.111 -4.599) 4.731 2.236 ( 0.000 1.111 4.599) 4.731 2.535 ( 0.000 -3.720 -5.440) 6.591 2.535 ( 0.000 -3.720 5.440) 6.591 2.545 ( 0.000 3.349 -4.526) 5.631 2.545 ( 0.000 3.349 4.526) 5.630 2.557 ( 0.000 -5.294 -7.024) 8.796 2.557 ( 0.000 -5.294 7.024) 8.796 2.572 ( 0.000 6.230 -5.892) 8.575 2.572 ( 0.000 6.230 5.892) 8.575 2.808 ( 0.000 1.996 -4.068) 4.531 2.808 ( 0.000 1.996 4.068) 4.531 2.839 ( 0.000 2.473 -4.932) 5.517 2.839 ( 0.000 2.473 4.932) 5.517 3.428 ( 0.000 0.470 -1.301) 1.383 3.428 ( 0.000 0.470 1.301) 1.383 3.434 ( 0.000 0.352 -1.024) 1.083 3.434 ( 0.000 0.352 1.024) 1.083 3.486 ( 0.000 -0.635 -0.584) 0.863 3.486 ( 0.000 0.054 -0.783) 0.785 3.486 ( 0.000 -0.677 0.570) 0.885 3.486 ( 0.000 0.098 0.798) 0.804 3.560 ( 0.000 -2.122 -0.524) 2.186 3.560 ( 0.000 -2.122 0.524) 2.186 3.564 ( 0.000 -1.751 -2.403) 2.974 3.564 ( 0.000 -1.751 2.403) 2.974 3.624 ( 0.000 -2.166 -0.676) 2.269 3.624 ( 0.000 -2.166 0.676) 2.269 3.649 ( 0.000 -3.624 -3.891) 5.317 3.649 ( 0.000 -3.624 3.891) 5.317 3.866 ( 0.000 1.906 -0.966) 2.137 3.866 ( 0.000 1.906 0.966) 2.137 3.936 ( 0.000 -1.578 -2.653) 3.086 3.936 ( 0.000 -1.578 2.653) 3.086 4.025 ( 0.000 3.283 -2.805) 4.318 4.025 ( 0.000 3.283 2.805) 4.318 4.078 ( 0.000 -0.250 -2.974) 2.984 4.078 ( 0.000 -0.250 2.974) 2.984 4.765 ( 0.000 0.049 -4.095) 4.095 4.765 ( 0.000 0.049 4.095) 4.095 4.790 ( 0.000 -1.396 -4.225) 4.450 4.790 ( 0.000 -1.396 4.225) 4.450 5.054 ( 0.000 -3.009 -1.276) 3.269 5.054 ( 0.000 -3.009 1.276) 3.269 5.103 ( 0.000 -5.045 -2.354) 5.568 5.103 ( 0.000 -5.045 2.354) 5.568 5.568 ( 0.000 1.515 -2.038) 2.539 5.568 ( 0.000 1.515 2.038) 2.539 5.600 ( 0.000 -0.330 -3.444) 3.459 5.600 ( 0.000 -0.330 3.444) 3.459 ======================= Grid point 77 (30/32) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.919 0.785 -2.260) 2.563 0.538 ( 0.875 0.785 -2.258) 2.546 0.538 ( -0.875 0.785 2.258) 2.546 0.538 ( 0.919 0.785 2.260) 2.563 0.661 ( -3.040 3.080 -2.203) 4.856 0.661 ( 2.439 3.080 -2.118) 4.463 0.661 ( -2.439 3.080 2.118) 4.463 0.661 ( 3.040 3.080 2.203) 4.856 0.715 ( -2.440 0.698 -0.843) 2.674 0.715 ( -1.575 0.698 -0.571) 1.815 0.715 ( 1.575 0.698 0.571) 1.815 0.715 ( 2.440 0.698 0.843) 2.674 0.810 ( -2.031 3.317 -4.774) 6.158 0.810 ( 1.785 3.317 -4.763) 6.072 0.810 ( -1.785 3.317 4.763) 6.072 0.810 ( 2.031 3.317 4.774) 6.158 0.879 ( -0.983 2.641 -0.976) 2.983 0.879 ( 0.947 2.641 -0.972) 2.970 0.879 ( -0.947 2.641 0.972) 2.970 0.879 ( 0.983 2.641 0.976) 2.983 0.950 ( -1.352 1.331 -1.506) 2.422 0.950 ( 0.588 1.331 -1.451) 2.055 0.950 ( -0.588 1.331 1.451) 2.055 0.950 ( 1.352 1.331 1.506) 2.422 1.024 ( -0.956 -1.363 -3.490) 3.866 1.024 ( 0.860 -1.363 -3.487) 3.841 1.024 ( -0.860 -1.363 3.487) 3.841 1.024 ( 0.956 -1.363 3.490) 3.866 1.073 ( -2.081 1.078 -2.528) 3.448 1.073 ( 1.942 1.078 -2.516) 3.356 1.073 ( -1.942 1.078 2.516) 3.356 1.073 ( 2.081 1.078 2.528) 3.448 1.167 ( -1.025 -1.217 -1.280) 2.042 1.167 ( 1.024 -1.217 -1.280) 2.041 1.167 ( -1.024 -1.217 1.280) 2.041 1.167 ( 1.025 -1.217 1.280) 2.042 1.382 ( -8.563 3.599 -5.988) 11.052 1.382 ( 8.103 3.599 -5.917) 10.659 1.382 ( -8.103 3.599 5.917) 10.659 1.382 ( 8.563 3.599 5.988) 11.052 1.474 ( -8.037 -6.139 -6.752) 12.160 1.474 ( 7.558 -6.139 -6.690) 11.814 1.474 ( -7.558 -6.139 6.690) 11.814 1.474 ( 8.037 -6.139 6.752) 12.160 1.809 ( -3.015 -6.305 -6.149) 9.309 1.809 ( 3.015 -6.305 -6.149) 9.308 1.809 ( -3.015 -6.305 6.149) 9.308 1.809 ( 3.015 -6.305 6.149) 9.309 2.014 ( -5.173 7.637 -6.374) 11.212 2.014 ( 5.124 7.637 -6.370) 11.187 2.014 ( -5.124 7.637 6.370) 11.187 2.014 ( 5.173 7.637 6.374) 11.212 2.167 ( -1.216 0.871 -4.577) 4.815 2.167 ( 1.141 0.871 -4.575) 4.795 2.167 ( -1.141 0.871 4.575) 4.795 2.167 ( 1.216 0.871 4.577) 4.815 2.259 ( -1.132 -0.887 -2.781) 3.131 2.259 ( 1.110 -0.887 -2.781) 3.123 2.259 ( -1.110 -0.887 2.781) 3.123 2.259 ( 1.132 -0.887 2.781) 3.131 2.418 ( -0.710 -0.758 -1.784) 2.064 2.418 ( 0.511 -0.758 -1.776) 1.998 2.418 ( -0.511 -0.758 1.776) 1.998 2.418 ( 0.710 -0.758 1.784) 2.064 2.704 ( -2.214 0.205 -1.863) 2.901 2.704 ( 1.943 0.205 -1.829) 2.677 2.704 ( -1.943 0.205 1.829) 2.677 2.704 ( 2.214 0.205 1.863) 2.901 2.773 ( -2.334 2.588 -2.217) 4.131 2.773 ( 1.492 2.588 -2.135) 3.672 2.773 ( -1.492 2.588 2.135) 3.672 2.773 ( 2.334 2.588 2.217) 4.131 3.432 ( -0.253 0.510 -1.457) 1.565 3.432 ( 0.246 0.510 -1.457) 1.563 3.432 ( -0.246 0.510 1.457) 1.563 3.432 ( 0.253 0.510 1.457) 1.565 3.482 ( -0.274 -0.175 -2.624) 2.644 3.482 ( 0.273 -0.175 -2.624) 2.644 3.482 ( -0.273 -0.175 2.624) 2.644 3.482 ( 0.274 -0.175 2.624) 2.644 3.567 ( -0.297 -1.745 -1.035) 2.050 3.567 ( 0.267 -1.745 -1.034) 2.046 3.567 ( -0.267 -1.745 1.034) 2.046 3.567 ( 0.297 -1.745 1.035) 2.050 3.636 ( -0.922 -3.117 -2.654) 4.197 3.636 ( 0.921 -3.117 -2.654) 4.196 3.636 ( -0.921 -3.117 2.654) 4.196 3.636 ( 0.922 -3.117 2.654) 4.197 3.894 ( -2.252 0.633 -0.820) 2.479 3.894 ( 0.629 0.633 -0.391) 0.975 3.894 ( -0.629 0.633 0.391) 0.975 3.894 ( 2.252 0.633 0.820) 2.479 4.058 ( -1.688 0.992 -2.417) 3.110 4.058 ( 1.687 0.992 -2.417) 3.110 4.058 ( -1.687 0.992 2.417) 3.110 4.058 ( 1.688 0.992 2.417) 3.110 4.777 ( -0.856 -0.543 -4.108) 4.231 4.777 ( 0.856 -0.543 -4.108) 4.231 4.777 ( -0.856 -0.543 4.108) 4.231 4.777 ( 0.856 -0.543 4.108) 4.231 5.079 ( -1.442 -4.161 -1.880) 4.789 5.079 ( 0.975 -4.161 -1.846) 4.656 5.079 ( -0.975 -4.161 1.846) 4.656 5.079 ( 1.442 -4.161 1.880) 4.789 5.583 ( -1.118 0.596 -2.572) 2.867 5.583 ( 1.113 0.596 -2.571) 2.865 5.583 ( -1.113 0.596 2.571) 2.865 5.583 ( 1.118 0.596 2.572) 2.867 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 -1.152 -3.990) 4.153 0.575 ( 0.000 1.152 -3.990) 4.153 0.575 ( 0.000 -1.152 3.990) 4.153 0.575 ( 0.000 1.152 3.990) 4.153 0.628 ( 0.000 -1.466 -1.757) 2.288 0.628 ( 0.000 1.466 -1.757) 2.288 0.628 ( 0.000 -1.466 1.757) 2.288 0.628 ( 0.000 1.466 1.757) 2.288 0.771 ( 0.000 -0.370 -1.052) 1.115 0.771 ( 0.000 0.370 -1.052) 1.115 0.771 ( 0.000 -0.370 1.052) 1.115 0.771 ( 0.000 0.370 1.052) 1.115 0.846 ( 0.000 -4.377 -4.920) 6.585 0.846 ( 0.000 4.378 -4.920) 6.585 0.846 ( 0.000 -4.378 4.920) 6.585 0.846 ( 0.000 4.378 4.920) 6.585 0.894 ( 0.000 -1.139 -1.842) 2.166 0.894 ( 0.000 1.139 -1.842) 2.166 0.894 ( 0.000 -1.139 1.842) 2.166 0.894 ( 0.000 1.139 1.842) 2.166 0.949 ( 0.000 -1.019 -3.203) 3.361 0.949 ( 0.000 1.019 -3.203) 3.361 0.949 ( 0.000 -1.019 3.203) 3.361 0.949 ( 0.000 1.019 3.203) 3.361 1.028 ( 0.000 -1.989 -4.412) 4.839 1.028 ( 0.000 1.990 -4.412) 4.839 1.028 ( 0.000 -1.989 4.412) 4.839 1.028 ( 0.000 1.990 4.412) 4.839 1.070 ( 0.000 -2.691 -1.957) 3.328 1.070 ( 0.000 2.691 -1.957) 3.328 1.070 ( 0.000 -2.691 1.957) 3.328 1.070 ( 0.000 2.691 1.957) 3.328 1.173 ( 0.000 -0.595 -2.038) 2.123 1.173 ( 0.000 0.595 -2.038) 2.123 1.173 ( 0.000 -0.595 2.038) 2.123 1.173 ( 0.000 0.595 2.038) 2.123 1.354 ( 0.000 -4.644 -10.540) 11.518 1.354 ( 0.000 4.644 -10.540) 11.518 1.354 ( 0.000 -4.644 10.540) 11.518 1.354 ( 0.000 4.644 10.540) 11.518 1.483 ( 0.000 -1.965 -4.547) 4.953 1.483 ( 0.000 1.965 -4.547) 4.953 1.483 ( 0.000 -1.965 4.547) 4.953 1.483 ( 0.000 1.965 4.547) 4.953 1.745 ( 0.000 -6.527 -9.480) 11.510 1.745 ( 0.000 6.527 -9.480) 11.510 1.745 ( 0.000 -6.527 9.480) 11.510 1.745 ( 0.000 6.527 9.480) 11.510 2.101 ( 0.000 -6.255 -2.318) 6.671 2.101 ( 0.000 -6.255 2.319) 6.671 2.101 ( 0.000 6.255 -2.319) 6.671 2.101 ( 0.000 6.255 2.319) 6.671 2.157 ( 0.000 -5.086 -4.632) 6.879 2.157 ( 0.000 5.086 -4.632) 6.879 2.157 ( 0.000 -5.086 4.632) 6.879 2.157 ( 0.000 5.086 4.632) 6.879 2.215 ( 0.000 -0.412 -3.510) 3.534 2.215 ( 0.000 0.412 -3.510) 3.534 2.215 ( 0.000 -0.412 3.510) 3.534 2.215 ( 0.000 0.412 3.510) 3.534 2.458 ( 0.000 -1.161 -5.280) 5.406 2.458 ( 0.000 1.161 -5.280) 5.406 2.458 ( 0.000 -1.161 5.280) 5.406 2.458 ( 0.000 1.161 5.280) 5.406 2.652 ( 0.000 -0.002 -5.614) 5.614 2.652 ( 0.000 0.002 -5.614) 5.614 2.652 ( 0.000 -0.002 5.614) 5.614 2.652 ( 0.000 0.002 5.614) 5.614 2.839 ( 0.000 -1.229 -5.498) 5.633 2.839 ( 0.000 1.229 -5.498) 5.633 2.839 ( 0.000 -1.229 5.498) 5.633 2.839 ( 0.000 1.229 5.498) 5.633 3.434 ( 0.000 -0.189 -2.233) 2.241 3.434 ( 0.000 0.189 -2.233) 2.241 3.434 ( 0.000 -0.189 2.233) 2.241 3.434 ( 0.000 0.189 2.233) 2.241 3.482 ( 0.000 -0.205 -1.682) 1.695 3.482 ( 0.000 0.205 -1.682) 1.695 3.482 ( 0.000 -0.205 1.682) 1.695 3.482 ( 0.000 0.205 1.682) 1.695 3.546 ( 0.000 -0.350 -1.734) 1.769 3.546 ( 0.000 0.350 -1.734) 1.769 3.546 ( 0.000 -0.350 1.734) 1.769 3.546 ( 0.000 0.350 1.734) 1.769 3.601 ( 0.000 -0.549 -1.986) 2.061 3.601 ( 0.000 0.549 -1.986) 2.061 3.601 ( 0.000 -0.549 1.986) 2.061 3.601 ( 0.000 0.549 1.986) 2.061 3.904 ( 0.000 -1.921 -2.193) 2.916 3.904 ( 0.000 1.921 -2.193) 2.916 3.904 ( 0.000 -1.921 2.193) 2.916 3.904 ( 0.000 1.921 2.193) 2.916 4.068 ( 0.000 -1.222 -3.568) 3.771 4.068 ( 0.000 1.222 -3.568) 3.771 4.068 ( 0.000 -1.222 3.568) 3.771 4.068 ( 0.000 1.222 3.568) 3.771 4.771 ( 0.000 -0.640 -2.954) 3.022 4.771 ( 0.000 0.640 -2.954) 3.022 4.771 ( 0.000 -0.640 2.954) 3.022 4.771 ( 0.000 0.640 2.954) 3.022 5.035 ( 0.000 -1.497 -1.150) 1.888 5.035 ( 0.000 1.497 -1.150) 1.888 5.035 ( 0.000 -1.497 1.150) 1.888 5.035 ( 0.000 1.497 1.150) 1.888 5.591 ( 0.000 -0.852 -2.652) 2.786 5.591 ( 0.000 0.852 -2.652) 2.786 5.591 ( 0.000 -0.852 2.652) 2.786 5.591 ( 0.000 0.852 2.652) 2.786 ======================= Grid point 85 (32/32) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.229 0.000 -2.859) 2.868 0.542 ( 0.229 0.000 -2.859) 2.868 0.542 ( -0.229 0.000 2.859) 2.868 0.542 ( 0.229 0.000 2.859) 2.868 0.704 ( -3.650 0.000 -2.768) 4.581 0.704 ( 3.650 0.000 -2.768) 4.581 0.704 ( -3.650 0.000 2.768) 4.581 0.704 ( 3.650 0.000 2.768) 4.581 0.710 ( -3.800 0.000 -3.680) 5.290 0.710 ( 3.800 0.000 -3.680) 5.290 0.710 ( -3.800 0.000 3.680) 5.290 0.710 ( 3.800 0.000 3.680) 5.290 0.875 ( -0.997 0.000 -6.721) 6.795 0.875 ( 0.997 -0.000 -6.721) 6.795 0.875 ( -0.997 -0.000 6.721) 6.795 0.875 ( 0.997 0.000 6.721) 6.795 0.885 ( -0.589 0.000 -1.189) 1.327 0.885 ( 0.589 0.000 -1.189) 1.327 0.885 ( -0.589 0.000 1.189) 1.327 0.885 ( 0.589 0.000 1.189) 1.327 0.953 ( -1.560 0.000 -2.271) 2.755 0.953 ( 1.560 0.000 -2.271) 2.755 0.953 ( -1.560 0.000 2.271) 2.755 0.953 ( 1.560 0.000 2.271) 2.755 1.016 ( -1.998 0.000 -3.505) 4.034 1.016 ( 1.998 0.000 -3.505) 4.034 1.016 ( -1.998 0.000 3.505) 4.034 1.016 ( 1.998 0.000 3.505) 4.034 1.085 ( -0.533 0.000 -2.536) 2.592 1.085 ( 0.533 0.000 -2.536) 2.592 1.085 ( -0.533 0.000 2.536) 2.592 1.085 ( 0.533 0.000 2.536) 2.592 1.172 ( -2.228 0.000 -2.108) 3.067 1.172 ( 2.228 0.000 -2.108) 3.067 1.172 ( -2.228 0.000 2.108) 3.067 1.172 ( 2.228 0.000 2.108) 3.067 1.309 ( -4.329 0.000 -8.394) 9.444 1.309 ( 4.329 0.000 -8.394) 9.444 1.309 ( -4.329 0.000 8.394) 9.444 1.309 ( 4.329 0.000 8.394) 9.444 1.564 ( -7.708 0.000 -10.216) 12.798 1.564 ( 7.708 0.000 -10.216) 12.798 1.564 ( -7.708 0.000 10.216) 12.798 1.564 ( 7.708 0.000 10.216) 12.798 1.687 ( -5.584 0.000 -7.255) 9.155 1.687 ( 5.584 0.000 -7.255) 9.155 1.687 ( -5.584 -0.000 7.255) 9.155 1.687 ( 5.584 -0.000 7.255) 9.155 2.110 ( -0.415 0.000 -2.598) 2.631 2.110 ( 0.415 0.000 -2.598) 2.631 2.110 ( -0.415 0.000 2.598) 2.631 2.110 ( 0.415 0.000 2.598) 2.631 2.154 ( -0.793 0.000 -4.969) 5.032 2.154 ( 0.793 0.000 -4.969) 5.032 2.154 ( -0.793 0.000 4.969) 5.032 2.154 ( 0.793 -0.000 4.969) 5.032 2.227 ( -0.653 -0.000 -5.067) 5.109 2.227 ( 0.653 0.000 -5.067) 5.109 2.227 ( -0.653 0.000 5.067) 5.109 2.227 ( 0.653 -0.000 5.067) 5.109 2.453 ( -7.113 0.000 -4.644) 8.494 2.453 ( 7.112 0.000 -4.644) 8.494 2.453 ( -7.112 0.000 4.644) 8.494 2.453 ( 7.113 0.000 4.644) 8.494 2.664 ( -8.731 0.000 -6.185) 10.700 2.664 ( 8.731 0.000 -6.185) 10.700 2.664 ( -8.731 0.000 6.185) 10.700 2.664 ( 8.731 0.000 6.185) 10.700 2.826 ( -3.875 0.000 -4.795) 6.165 2.826 ( 3.875 0.000 -4.795) 6.165 2.826 ( -3.875 0.000 4.795) 6.165 2.826 ( 3.875 0.000 4.795) 6.165 3.438 ( -0.179 0.000 -0.982) 0.998 3.438 ( 0.179 0.000 -0.982) 0.998 3.438 ( -0.179 0.000 0.982) 0.998 3.438 ( 0.179 0.000 0.982) 0.998 3.478 ( -0.180 0.000 -2.082) 2.090 3.478 ( 0.180 0.000 -2.082) 2.090 3.478 ( -0.180 0.000 2.082) 2.090 3.478 ( 0.180 0.000 2.082) 2.090 3.551 ( -0.074 0.000 -0.237) 0.248 3.551 ( 0.074 0.000 -0.237) 0.248 3.551 ( -0.074 0.000 0.237) 0.248 3.551 ( 0.074 0.000 0.237) 0.248 3.599 ( -0.095 0.000 -0.895) 0.900 3.599 ( 0.095 0.000 -0.895) 0.900 3.599 ( -0.095 0.000 0.895) 0.900 3.599 ( 0.095 0.000 0.895) 0.900 3.899 ( -0.480 0.000 -0.540) 0.722 3.899 ( 0.480 0.000 -0.540) 0.722 3.899 ( -0.480 0.000 0.540) 0.722 3.899 ( 0.480 0.000 0.540) 0.722 4.071 ( -0.399 0.000 -2.987) 3.014 4.071 ( 0.399 0.000 -2.987) 3.014 4.071 ( -0.399 0.000 2.987) 3.014 4.071 ( 0.399 0.000 2.987) 3.014 4.773 ( -0.020 0.000 -3.050) 3.050 4.773 ( 0.020 0.000 -3.050) 3.050 4.773 ( -0.020 0.000 3.050) 3.050 4.773 ( 0.020 0.000 3.050) 3.050 5.034 ( -0.030 0.000 -1.617) 1.617 5.034 ( 0.030 0.000 -1.617) 1.617 5.034 ( -0.030 0.000 1.617) 1.617 5.034 ( 0.030 0.000 1.617) 1.617 5.590 ( -0.013 0.000 -2.318) 2.318 5.590 ( 0.013 0.000 -2.318) 2.318 5.590 ( -0.013 0.000 2.318) 2.318 5.590 ( 0.013 0.000 2.318) 2.318 =================== 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 3/7776 10.0 2.027 3.008 2.384 0.000 0.000 -0.000 3/7776 20.0 0.897 1.296 1.216 0.000 0.000 -0.000 3/7776 30.0 0.663 0.947 0.958 0.000 0.000 -0.000 3/7776 40.0 0.541 0.772 0.812 0.000 0.000 -0.000 3/7776 50.0 0.457 0.654 0.704 0.000 0.000 -0.000 3/7776 60.0 0.394 0.567 0.620 0.000 0.000 -0.000 3/7776 70.0 0.345 0.500 0.553 0.000 0.000 -0.000 3/7776 80.0 0.307 0.447 0.498 0.000 0.000 -0.000 3/7776 90.0 0.276 0.404 0.453 0.000 0.000 -0.000 3/7776 100.0 0.251 0.368 0.414 0.000 0.000 -0.000 3/7776 110.0 0.229 0.338 0.382 0.000 0.000 -0.000 3/7776 120.0 0.211 0.313 0.354 0.000 0.000 -0.000 3/7776 130.0 0.196 0.291 0.329 0.000 0.000 -0.000 3/7776 140.0 0.182 0.271 0.308 0.000 0.000 -0.000 3/7776 150.0 0.171 0.254 0.289 0.000 0.000 -0.000 3/7776 160.0 0.160 0.239 0.273 0.000 0.000 -0.000 3/7776 170.0 0.151 0.226 0.258 0.000 0.000 -0.000 3/7776 180.0 0.143 0.214 0.244 0.000 0.000 -0.000 3/7776 190.0 0.136 0.203 0.232 0.000 0.000 -0.000 3/7776 200.0 0.129 0.194 0.221 0.000 0.000 -0.000 3/7776 210.0 0.123 0.185 0.211 0.000 0.000 -0.000 3/7776 220.0 0.118 0.177 0.202 0.000 0.000 -0.000 3/7776 230.0 0.113 0.169 0.194 0.000 0.000 -0.000 3/7776 240.0 0.108 0.162 0.186 0.000 0.000 -0.000 3/7776 250.0 0.104 0.156 0.179 0.000 0.000 -0.000 3/7776 260.0 0.100 0.150 0.172 0.000 0.000 -0.000 3/7776 270.0 0.096 0.145 0.166 0.000 0.000 -0.000 3/7776 280.0 0.093 0.140 0.160 0.000 0.000 -0.000 3/7776 290.0 0.090 0.135 0.155 0.000 0.000 -0.000 3/7776 300.0 0.087 0.131 0.150 0.000 0.000 -0.000 3/7776 310.0 0.084 0.126 0.145 0.000 0.000 -0.000 3/7776 320.0 0.081 0.123 0.141 0.000 0.000 -0.000 3/7776 330.0 0.079 0.119 0.136 0.000 0.000 -0.000 3/7776 340.0 0.077 0.115 0.132 0.000 0.000 -0.000 3/7776 350.0 0.074 0.112 0.129 0.000 0.000 -0.000 3/7776 360.0 0.072 0.109 0.125 0.000 0.000 -0.000 3/7776 370.0 0.070 0.106 0.122 0.000 0.000 -0.000 3/7776 380.0 0.069 0.103 0.119 0.000 0.000 -0.000 3/7776 390.0 0.067 0.101 0.116 0.000 0.000 -0.000 3/7776 400.0 0.065 0.098 0.113 0.000 0.000 -0.000 3/7776 410.0 0.064 0.096 0.110 0.000 0.000 -0.000 3/7776 420.0 0.062 0.094 0.108 0.000 0.000 -0.000 3/7776 430.0 0.061 0.092 0.105 0.000 0.000 -0.000 3/7776 440.0 0.059 0.090 0.103 0.000 0.000 -0.000 3/7776 450.0 0.058 0.088 0.101 0.000 0.000 -0.000 3/7776 460.0 0.057 0.086 0.098 0.000 0.000 -0.000 3/7776 470.0 0.055 0.084 0.096 0.000 0.000 -0.000 3/7776 480.0 0.054 0.082 0.094 0.000 0.000 -0.000 3/7776 490.0 0.053 0.080 0.092 0.000 0.000 -0.000 3/7776 500.0 0.052 0.079 0.091 0.000 0.000 -0.000 3/7776 510.0 0.051 0.077 0.089 0.000 0.000 -0.000 3/7776 520.0 0.050 0.076 0.087 0.000 0.000 -0.000 3/7776 530.0 0.049 0.074 0.086 0.000 0.000 -0.000 3/7776 540.0 0.048 0.073 0.084 0.000 0.000 -0.000 3/7776 550.0 0.047 0.072 0.082 0.000 0.000 -0.000 3/7776 560.0 0.047 0.070 0.081 0.000 0.000 -0.000 3/7776 570.0 0.046 0.069 0.080 0.000 0.000 -0.000 3/7776 580.0 0.045 0.068 0.078 0.000 0.000 -0.000 3/7776 590.0 0.044 0.067 0.077 0.000 0.000 -0.000 3/7776 600.0 0.044 0.066 0.076 0.000 0.000 -0.000 3/7776 610.0 0.043 0.065 0.074 0.000 0.000 -0.000 3/7776 620.0 0.042 0.064 0.073 0.000 0.000 -0.000 3/7776 630.0 0.041 0.063 0.072 0.000 0.000 -0.000 3/7776 640.0 0.041 0.062 0.071 0.000 0.000 -0.000 3/7776 650.0 0.040 0.061 0.070 0.000 0.000 -0.000 3/7776 660.0 0.040 0.060 0.069 0.000 0.000 -0.000 3/7776 670.0 0.039 0.059 0.068 0.000 0.000 -0.000 3/7776 680.0 0.038 0.058 0.067 0.000 0.000 -0.000 3/7776 690.0 0.038 0.057 0.066 0.000 0.000 -0.000 3/7776 700.0 0.037 0.056 0.065 0.000 0.000 -0.000 3/7776 710.0 0.037 0.056 0.064 0.000 0.000 -0.000 3/7776 720.0 0.036 0.055 0.063 0.000 0.000 -0.000 3/7776 730.0 0.036 0.054 0.062 0.000 0.000 -0.000 3/7776 740.0 0.035 0.053 0.061 0.000 0.000 -0.000 3/7776 750.0 0.035 0.053 0.061 0.000 0.000 -0.000 3/7776 760.0 0.034 0.052 0.060 0.000 0.000 -0.000 3/7776 770.0 0.034 0.051 0.059 0.000 0.000 -0.000 3/7776 780.0 0.033 0.051 0.058 0.000 0.000 -0.000 3/7776 790.0 0.033 0.050 0.058 0.000 0.000 -0.000 3/7776 800.0 0.033 0.049 0.057 0.000 0.000 -0.000 3/7776 810.0 0.032 0.049 0.056 0.000 0.000 -0.000 3/7776 820.0 0.032 0.048 0.055 0.000 0.000 -0.000 3/7776 830.0 0.031 0.048 0.055 0.000 0.000 -0.000 3/7776 840.0 0.031 0.047 0.054 0.000 0.000 -0.000 3/7776 850.0 0.031 0.047 0.054 0.000 0.000 -0.000 3/7776 860.0 0.030 0.046 0.053 0.000 0.000 -0.000 3/7776 870.0 0.030 0.045 0.052 0.000 0.000 -0.000 3/7776 880.0 0.030 0.045 0.052 0.000 0.000 -0.000 3/7776 890.0 0.029 0.044 0.051 0.000 0.000 -0.000 3/7776 900.0 0.029 0.044 0.051 0.000 0.000 -0.000 3/7776 910.0 0.029 0.043 0.050 0.000 0.000 -0.000 3/7776 920.0 0.028 0.043 0.049 0.000 0.000 -0.000 3/7776 930.0 0.028 0.043 0.049 0.000 0.000 -0.000 3/7776 940.0 0.028 0.042 0.048 0.000 0.000 -0.000 3/7776 950.0 0.028 0.042 0.048 0.000 0.000 -0.000 3/7776 960.0 0.027 0.041 0.047 0.000 0.000 -0.000 3/7776 970.0 0.027 0.041 0.047 0.000 0.000 -0.000 3/7776 980.0 0.027 0.040 0.046 0.000 0.000 -0.000 3/7776 990.0 0.026 0.040 0.046 0.000 0.000 -0.000 3/7776 1000.0 0.026 0.040 0.046 0.000 0.000 -0.000 3/7776 Thermal conductivity related properties were written into "kappa-m266.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:31:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|