----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:41:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.036634182930005 0.000000000000000 0.000000000000000 b -3.018317091465002 5.227878555770902 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): *1 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 *2 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 3 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 4 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 5 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 6 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 *7 Sc 0.33346405405963 0.33346405405963 0.50137009294329 44.956 8 Sc 0.66653594594037 0.66653594594037 0.00137009294329 44.956 9 Sc 0.00000000000000 0.66653594594037 0.50137009294329 44.956 10 Sc 0.00000000000000 0.33346405405963 0.00137009294329 44.956 11 Sc 0.33346405405963 0.00000000000000 0.00137009294329 44.956 12 Sc 0.66653594594037 0.00000000000000 0.50137009294329 44.956 *13 O 0.30483744775046 0.30483744775046 0.33075456462682 15.999 *14 O 0.36307145202496 0.36307145202496 0.67024752806217 15.999 15 O 0.63692854797504 0.63692854797504 0.17024752806217 15.999 16 O 0.69516255224954 0.69516255224954 0.83075456462682 15.999 *17 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 *18 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 19 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 20 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 21 O 0.00000000000000 0.69516255224954 0.33075456462682 15.999 22 O 0.00000000000000 0.63692854797504 0.67024752806217 15.999 23 O 0.30483744775046 0.00000000000000 0.83075456462682 15.999 24 O 0.00000000000000 0.36307145202496 0.17024752806217 15.999 25 O 0.00000000000000 0.30483744775046 0.83075456462682 15.999 26 O 0.36307145202496 0.00000000000000 0.17024752806217 15.999 27 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 28 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 29 O 0.63692854797504 0.00000000000000 0.67024752806217 15.999 30 O 0.69516255224954 0.00000000000000 0.33075456462682 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.036634182930005 0.000000000000000 0.000000000000000 b -3.018317091465002 5.227878555770902 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): *1 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 > 1 *2 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 > 2 3 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 > 3 4 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 > 4 5 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 > 5 6 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 > 6 *7 Sc 0.33346405405963 0.33346405405963 0.50137009294329 44.956 > 7 8 Sc 0.66653594594037 0.66653594594037 0.00137009294329 44.956 > 8 9 Sc 0.00000000000000 0.66653594594037 0.50137009294329 44.956 > 9 10 Sc 0.00000000000000 0.33346405405963 0.00137009294329 44.956 > 10 11 Sc 0.33346405405963 0.00000000000000 0.00137009294329 44.956 > 11 12 Sc 0.66653594594037 0.00000000000000 0.50137009294329 44.956 > 12 *13 O 0.30483744775046 0.30483744775046 0.33075456462682 15.999 > 13 *14 O 0.36307145202496 0.36307145202496 0.67024752806217 15.999 > 14 15 O 0.63692854797504 0.63692854797504 0.17024752806217 15.999 > 15 16 O 0.69516255224954 0.69516255224954 0.83075456462682 15.999 > 16 *17 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 > 17 *18 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 > 19 20 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 > 20 21 O 0.00000000000000 0.69516255224954 0.33075456462682 15.999 > 21 22 O 0.00000000000000 0.63692854797504 0.67024752806217 15.999 > 22 23 O 0.30483744775046 0.00000000000000 0.83075456462682 15.999 > 23 24 O 0.00000000000000 0.36307145202496 0.17024752806217 15.999 > 24 25 O 0.00000000000000 0.30483744775046 0.83075456462682 15.999 > 25 26 O 0.36307145202496 0.00000000000000 0.17024752806217 15.999 > 26 27 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 > 28 29 O 0.63692854797504 0.00000000000000 0.67024752806217 15.999 > 29 30 O 0.69516255224954 0.00000000000000 0.33075456462682 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.073268365860010 0.000000000000000 0.000000000000000 b -6.036634182930004 10.455757111541804 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): *1 Lu 0.33333333333333 0.16666666666667 0.76839286364338 174.967 > 1 2 Lu 0.83333333333333 0.16666666666667 0.76839286364338 174.967 > 1 3 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 > 1 4 Lu 0.83333333333333 0.66666666666667 0.76839286364338 174.967 > 1 *5 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 > 2 6 Lu 0.50000000000000 0.00000000000000 0.72849357023341 174.967 > 2 7 Lu 0.00000000000000 0.50000000000000 0.72849357023341 174.967 > 2 8 Lu 0.50000000000000 0.50000000000000 0.72849357023341 174.967 > 2 9 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 > 3 10 Lu 0.50000000000000 0.00000000000000 0.22849357023341 174.967 > 3 11 Lu 0.00000000000000 0.50000000000000 0.22849357023341 174.967 > 3 12 Lu 0.50000000000000 0.50000000000000 0.22849357023341 174.967 > 3 13 Lu 0.33333333333333 0.16666666666667 0.26839286364338 174.967 > 4 14 Lu 0.83333333333333 0.16666666666667 0.26839286364338 174.967 > 4 15 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 > 4 16 Lu 0.83333333333333 0.66666666666667 0.26839286364338 174.967 > 4 17 Lu 0.16666666666667 0.33333333333333 0.26839286364338 174.967 > 5 18 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 > 5 19 Lu 0.16666666666667 0.83333333333333 0.26839286364338 174.967 > 5 20 Lu 0.66666666666667 0.83333333333333 0.26839286364338 174.967 > 5 21 Lu 0.16666666666667 0.33333333333333 0.76839286364338 174.967 > 6 22 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 > 6 23 Lu 0.16666666666667 0.83333333333333 0.76839286364338 174.967 > 6 24 Lu 0.66666666666667 0.83333333333333 0.76839286364338 174.967 > 6 *25 Sc 0.16673202702981 0.16673202702981 0.50137009294329 44.956 > 7 26 Sc 0.66673202702981 0.16673202702981 0.50137009294329 44.956 > 7 27 Sc 0.16673202702981 0.66673202702981 0.50137009294329 44.956 > 7 28 Sc 0.66673202702981 0.66673202702981 0.50137009294329 44.956 > 7 29 Sc 0.33326797297019 0.33326797297019 0.00137009294329 44.956 > 8 30 Sc 0.83326797297019 0.33326797297019 0.00137009294329 44.956 > 8 31 Sc 0.33326797297019 0.83326797297019 0.00137009294329 44.956 > 8 32 Sc 0.83326797297019 0.83326797297019 0.00137009294329 44.956 > 8 33 Sc 0.00000000000000 0.33326797297019 0.50137009294329 44.956 > 9 34 Sc 0.50000000000000 0.33326797297019 0.50137009294329 44.956 > 9 35 Sc 0.00000000000000 0.83326797297019 0.50137009294329 44.956 > 9 36 Sc 0.50000000000000 0.83326797297019 0.50137009294329 44.956 > 9 37 Sc 0.00000000000000 0.16673202702981 0.00137009294329 44.956 > 10 38 Sc 0.50000000000000 0.16673202702981 0.00137009294329 44.956 > 10 39 Sc 0.00000000000000 0.66673202702981 0.00137009294329 44.956 > 10 40 Sc 0.50000000000000 0.66673202702981 0.00137009294329 44.956 > 10 41 Sc 0.16673202702981 0.00000000000000 0.00137009294329 44.956 > 11 42 Sc 0.66673202702981 0.00000000000000 0.00137009294329 44.956 > 11 43 Sc 0.16673202702981 0.50000000000000 0.00137009294329 44.956 > 11 44 Sc 0.66673202702981 0.50000000000000 0.00137009294329 44.956 > 11 45 Sc 0.33326797297019 0.00000000000000 0.50137009294329 44.956 > 12 46 Sc 0.83326797297019 0.00000000000000 0.50137009294329 44.956 > 12 47 Sc 0.33326797297019 0.50000000000000 0.50137009294329 44.956 > 12 48 Sc 0.83326797297019 0.50000000000000 0.50137009294329 44.956 > 12 *49 O 0.15241872387523 0.15241872387523 0.33075456462682 15.999 > 13 50 O 0.65241872387523 0.15241872387523 0.33075456462682 15.999 > 13 51 O 0.15241872387523 0.65241872387523 0.33075456462682 15.999 > 13 52 O 0.65241872387523 0.65241872387523 0.33075456462682 15.999 > 13 *53 O 0.18153572601248 0.18153572601248 0.67024752806217 15.999 > 14 54 O 0.68153572601248 0.18153572601248 0.67024752806217 15.999 > 14 55 O 0.18153572601248 0.68153572601248 0.67024752806217 15.999 > 14 56 O 0.68153572601248 0.68153572601248 0.67024752806217 15.999 > 14 57 O 0.31846427398752 0.31846427398752 0.17024752806217 15.999 > 15 58 O 0.81846427398752 0.31846427398752 0.17024752806217 15.999 > 15 59 O 0.31846427398752 0.81846427398752 0.17024752806217 15.999 > 15 60 O 0.81846427398752 0.81846427398752 0.17024752806217 15.999 > 15 61 O 0.34758127612477 0.34758127612477 0.83075456462682 15.999 > 16 62 O 0.84758127612477 0.34758127612477 0.83075456462682 15.999 > 16 63 O 0.34758127612477 0.84758127612477 0.83075456462682 15.999 > 16 64 O 0.84758127612477 0.84758127612477 0.83075456462682 15.999 > 16 *65 O 0.33333333333333 0.16666666666667 0.97633215091548 15.999 > 17 66 O 0.83333333333333 0.16666666666667 0.97633215091548 15.999 > 17 67 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 > 17 68 O 0.83333333333333 0.66666666666667 0.97633215091548 15.999 > 17 *69 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 > 18 70 O 0.50000000000000 0.00000000000000 0.53166685375203 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.53166685375203 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.53166685375203 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.03166685375203 15.999 > 19 75 O 0.00000000000000 0.50000000000000 0.03166685375203 15.999 > 19 76 O 0.50000000000000 0.50000000000000 0.03166685375203 15.999 > 19 77 O 0.33333333333333 0.16666666666667 0.47633215091548 15.999 > 20 78 O 0.83333333333333 0.16666666666667 0.47633215091548 15.999 > 20 79 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 > 20 80 O 0.83333333333333 0.66666666666667 0.47633215091548 15.999 > 20 81 O 0.00000000000000 0.34758127612477 0.33075456462682 15.999 > 21 82 O 0.50000000000000 0.34758127612477 0.33075456462682 15.999 > 21 83 O 0.00000000000000 0.84758127612477 0.33075456462682 15.999 > 21 84 O 0.50000000000000 0.84758127612477 0.33075456462682 15.999 > 21 85 O 0.00000000000000 0.31846427398752 0.67024752806217 15.999 > 22 86 O 0.50000000000000 0.31846427398752 0.67024752806217 15.999 > 22 87 O 0.00000000000000 0.81846427398752 0.67024752806217 15.999 > 22 88 O 0.50000000000000 0.81846427398752 0.67024752806217 15.999 > 22 89 O 0.15241872387523 0.00000000000000 0.83075456462682 15.999 > 23 90 O 0.65241872387523 0.00000000000000 0.83075456462682 15.999 > 23 91 O 0.15241872387523 0.50000000000000 0.83075456462682 15.999 > 23 92 O 0.65241872387523 0.50000000000000 0.83075456462682 15.999 > 23 93 O 0.00000000000000 0.18153572601248 0.17024752806217 15.999 > 24 94 O 0.50000000000000 0.18153572601248 0.17024752806217 15.999 > 24 95 O 0.00000000000000 0.68153572601248 0.17024752806217 15.999 > 24 96 O 0.50000000000000 0.68153572601248 0.17024752806217 15.999 > 24 97 O 0.00000000000000 0.15241872387523 0.83075456462682 15.999 > 25 98 O 0.50000000000000 0.15241872387523 0.83075456462682 15.999 > 25 99 O 0.00000000000000 0.65241872387523 0.83075456462682 15.999 > 25 100 O 0.50000000000000 0.65241872387523 0.83075456462682 15.999 > 25 101 O 0.18153572601248 0.00000000000000 0.17024752806217 15.999 > 26 102 O 0.68153572601248 0.00000000000000 0.17024752806217 15.999 > 26 103 O 0.18153572601248 0.50000000000000 0.17024752806217 15.999 > 26 104 O 0.68153572601248 0.50000000000000 0.17024752806217 15.999 > 26 105 O 0.16666666666667 0.33333333333333 0.47633215091548 15.999 > 27 106 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 > 27 107 O 0.16666666666667 0.83333333333333 0.47633215091548 15.999 > 27 108 O 0.66666666666667 0.83333333333333 0.47633215091548 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.97633215091548 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.97633215091548 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.97633215091548 15.999 > 28 113 O 0.31846427398752 0.00000000000000 0.67024752806217 15.999 > 29 114 O 0.81846427398752 0.00000000000000 0.67024752806217 15.999 > 29 115 O 0.31846427398752 0.50000000000000 0.67024752806217 15.999 > 29 116 O 0.81846427398752 0.50000000000000 0.67024752806217 15.999 > 29 117 O 0.34758127612477 0.00000000000000 0.33075456462682 15.999 > 30 118 O 0.84758127612477 0.00000000000000 0.33075456462682 15.999 > 30 119 O 0.34758127612477 0.50000000000000 0.33075456462682 15.999 > 30 120 O 0.84758127612477 0.50000000000000 0.33075456462682 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2084195 -0.0000000 0.0000000 0.0000000 4.2084195 0.0000000 0.0000000 0.0000000 4.5276220 -------------------------- Born effective charges -------------------------- 1 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 2 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 3 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 4 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 5 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 6 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 7 Sc 3.2790127 -0.0306289 -0.0892172 -0.0306289 3.2436454 -0.1545288 -0.0357610 -0.0619399 4.5089804 8 Sc 3.2790127 -0.0306289 0.0892172 -0.0306289 3.2436454 0.1545288 0.0357610 0.0619399 4.5089804 9 Sc 3.2790127 0.0306289 -0.0892172 0.0306289 3.2436454 0.1545288 -0.0357610 0.0619399 4.5089804 10 Sc 3.2790127 0.0306289 0.0892172 0.0306289 3.2436454 -0.1545288 0.0357610 -0.0619399 4.5089804 11 Sc 3.2259618 -0.0000000 -0.1784345 -0.0000000 3.2966963 0.0000000 -0.0715220 -0.0000000 4.5089804 12 Sc 3.2259618 -0.0000000 0.1784345 -0.0000000 3.2966963 0.0000000 0.0715220 0.0000000 4.5089804 13 O -2.3301005 -0.0027300 -0.1185890 -0.0027300 -2.3332528 -0.2054022 -0.0696333 -0.1206085 -3.0289664 14 O -2.2595679 0.0264016 -0.0988187 0.0264016 -2.2290819 -0.1711591 -0.0536755 -0.0929687 -3.1513164 15 O -2.2595679 0.0264016 0.0988187 0.0264016 -2.2290819 0.1711591 0.0536755 0.0929687 -3.1513164 16 O -2.3301005 -0.0027300 0.1185890 -0.0027300 -2.3332528 0.2054022 0.0696333 0.1206085 -3.0289664 17 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 18 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 19 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 20 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 21 O -2.3301005 0.0027300 -0.1185890 0.0027300 -2.3332528 0.2054022 -0.0696333 0.1206085 -3.0289664 22 O -2.2595679 -0.0264016 -0.0988187 -0.0264016 -2.2290819 0.1711591 -0.0536755 0.0929687 -3.1513164 23 O -2.3348290 -0.0000000 -0.2371781 -0.0000000 -2.3285244 0.0000000 -0.1392667 -0.0000000 -3.0289664 24 O -2.2595679 -0.0264016 0.0988187 -0.0264016 -2.2290819 -0.1711591 0.0536755 -0.0929687 -3.1513164 25 O -2.3301005 0.0027300 0.1185890 0.0027300 -2.3332528 -0.2054022 0.0696333 -0.1206085 -3.0289664 26 O -2.2138389 0.0000000 -0.1976375 -0.0000000 -2.2748109 0.0000000 -0.1073510 -0.0000000 -3.1513164 27 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 28 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 29 O -2.2138389 0.0000000 0.1976375 -0.0000000 -2.2748109 0.0000000 0.1073510 0.0000000 -3.1513164 30 O -2.3348290 -0.0000000 0.2371781 -0.0000000 -2.3285244 0.0000000 0.1392667 0.0000000 -3.0289664 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 762 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.988 Solver_block: 200 / 320 - Time: 2.016 Solver_block: 300 / 320 - Time: 2.007 Solver_block: 320 / 320 - Time: 0.475 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.522 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 762 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:41:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:41:56]------------------------- 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): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.036634182930005 0.000000000000000 0.000000000000000 b -3.018317091465002 5.227878555770902 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): 1 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 2 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 3 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 4 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 5 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 6 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 7 Sc 0.33346405405963 0.33346405405963 0.50137009294329 44.956 8 Sc 0.66653594594037 0.66653594594037 0.00137009294329 44.956 9 Sc 0.00000000000000 0.66653594594037 0.50137009294329 44.956 10 Sc 0.00000000000000 0.33346405405963 0.00137009294329 44.956 11 Sc 0.33346405405963 0.00000000000000 0.00137009294329 44.956 12 Sc 0.66653594594037 0.00000000000000 0.50137009294329 44.956 13 O 0.30483744775046 0.30483744775046 0.33075456462682 15.999 14 O 0.36307145202496 0.36307145202496 0.67024752806217 15.999 15 O 0.63692854797504 0.63692854797504 0.17024752806217 15.999 16 O 0.69516255224954 0.69516255224954 0.83075456462682 15.999 17 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 18 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 19 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 20 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 21 O 0.00000000000000 0.69516255224954 0.33075456462682 15.999 22 O 0.00000000000000 0.63692854797504 0.67024752806217 15.999 23 O 0.30483744775046 0.00000000000000 0.83075456462682 15.999 24 O 0.00000000000000 0.36307145202496 0.17024752806217 15.999 25 O 0.00000000000000 0.30483744775046 0.83075456462682 15.999 26 O 0.36307145202496 0.00000000000000 0.17024752806217 15.999 27 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 28 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 29 O 0.63692854797504 0.00000000000000 0.67024752806217 15.999 30 O 0.69516255224954 0.00000000000000 0.33075456462682 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.073268365860010 0.000000000000000 0.000000000000000 b -6.036634182930004 10.455757111541804 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): 1 Lu 0.33333333333333 0.16666666666667 0.76839286364338 174.967 > 1 2 Lu 0.83333333333333 0.16666666666667 0.76839286364338 174.967 > 1 3 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 > 1 4 Lu 0.83333333333333 0.66666666666667 0.76839286364338 174.967 > 1 5 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 > 5 6 Lu 0.50000000000000 0.00000000000000 0.72849357023341 174.967 > 5 7 Lu 0.00000000000000 0.50000000000000 0.72849357023341 174.967 > 5 8 Lu 0.50000000000000 0.50000000000000 0.72849357023341 174.967 > 5 9 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 > 9 10 Lu 0.50000000000000 0.00000000000000 0.22849357023341 174.967 > 9 11 Lu 0.00000000000000 0.50000000000000 0.22849357023341 174.967 > 9 12 Lu 0.50000000000000 0.50000000000000 0.22849357023341 174.967 > 9 13 Lu 0.33333333333333 0.16666666666667 0.26839286364338 174.967 > 13 14 Lu 0.83333333333333 0.16666666666667 0.26839286364338 174.967 > 13 15 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 > 13 16 Lu 0.83333333333333 0.66666666666667 0.26839286364338 174.967 > 13 17 Lu 0.16666666666667 0.33333333333333 0.26839286364338 174.967 > 17 18 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 > 17 19 Lu 0.16666666666667 0.83333333333333 0.26839286364338 174.967 > 17 20 Lu 0.66666666666667 0.83333333333333 0.26839286364338 174.967 > 17 21 Lu 0.16666666666667 0.33333333333333 0.76839286364338 174.967 > 21 22 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 > 21 23 Lu 0.16666666666667 0.83333333333333 0.76839286364338 174.967 > 21 24 Lu 0.66666666666667 0.83333333333333 0.76839286364338 174.967 > 21 25 Sc 0.16673202702981 0.16673202702981 0.50137009294329 44.956 > 25 26 Sc 0.66673202702981 0.16673202702981 0.50137009294329 44.956 > 25 27 Sc 0.16673202702981 0.66673202702981 0.50137009294329 44.956 > 25 28 Sc 0.66673202702981 0.66673202702981 0.50137009294329 44.956 > 25 29 Sc 0.33326797297019 0.33326797297019 0.00137009294329 44.956 > 29 30 Sc 0.83326797297019 0.33326797297019 0.00137009294329 44.956 > 29 31 Sc 0.33326797297019 0.83326797297019 0.00137009294329 44.956 > 29 32 Sc 0.83326797297019 0.83326797297019 0.00137009294329 44.956 > 29 33 Sc 0.00000000000000 0.33326797297019 0.50137009294329 44.956 > 33 34 Sc 0.50000000000000 0.33326797297019 0.50137009294329 44.956 > 33 35 Sc 0.00000000000000 0.83326797297019 0.50137009294329 44.956 > 33 36 Sc 0.50000000000000 0.83326797297019 0.50137009294329 44.956 > 33 37 Sc 0.00000000000000 0.16673202702981 0.00137009294329 44.956 > 37 38 Sc 0.50000000000000 0.16673202702981 0.00137009294329 44.956 > 37 39 Sc 0.00000000000000 0.66673202702981 0.00137009294329 44.956 > 37 40 Sc 0.50000000000000 0.66673202702981 0.00137009294329 44.956 > 37 41 Sc 0.16673202702981 0.00000000000000 0.00137009294329 44.956 > 41 42 Sc 0.66673202702981 0.00000000000000 0.00137009294329 44.956 > 41 43 Sc 0.16673202702981 0.50000000000000 0.00137009294329 44.956 > 41 44 Sc 0.66673202702981 0.50000000000000 0.00137009294329 44.956 > 41 45 Sc 0.33326797297019 0.00000000000000 0.50137009294329 44.956 > 45 46 Sc 0.83326797297019 0.00000000000000 0.50137009294329 44.956 > 45 47 Sc 0.33326797297019 0.50000000000000 0.50137009294329 44.956 > 45 48 Sc 0.83326797297019 0.50000000000000 0.50137009294329 44.956 > 45 49 O 0.15241872387523 0.15241872387523 0.33075456462682 15.999 > 49 50 O 0.65241872387523 0.15241872387523 0.33075456462682 15.999 > 49 51 O 0.15241872387523 0.65241872387523 0.33075456462682 15.999 > 49 52 O 0.65241872387523 0.65241872387523 0.33075456462682 15.999 > 49 53 O 0.18153572601248 0.18153572601248 0.67024752806217 15.999 > 53 54 O 0.68153572601248 0.18153572601248 0.67024752806217 15.999 > 53 55 O 0.18153572601248 0.68153572601248 0.67024752806217 15.999 > 53 56 O 0.68153572601248 0.68153572601248 0.67024752806217 15.999 > 53 57 O 0.31846427398752 0.31846427398752 0.17024752806217 15.999 > 57 58 O 0.81846427398752 0.31846427398752 0.17024752806217 15.999 > 57 59 O 0.31846427398752 0.81846427398752 0.17024752806217 15.999 > 57 60 O 0.81846427398752 0.81846427398752 0.17024752806217 15.999 > 57 61 O 0.34758127612477 0.34758127612477 0.83075456462682 15.999 > 61 62 O 0.84758127612477 0.34758127612477 0.83075456462682 15.999 > 61 63 O 0.34758127612477 0.84758127612477 0.83075456462682 15.999 > 61 64 O 0.84758127612477 0.84758127612477 0.83075456462682 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97633215091548 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97633215091548 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97633215091548 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53166685375203 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53166685375203 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53166685375203 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.03166685375203 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.03166685375203 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.03166685375203 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.47633215091548 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.47633215091548 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.47633215091548 15.999 > 77 81 O 0.00000000000000 0.34758127612477 0.33075456462682 15.999 > 81 82 O 0.50000000000000 0.34758127612477 0.33075456462682 15.999 > 81 83 O 0.00000000000000 0.84758127612477 0.33075456462682 15.999 > 81 84 O 0.50000000000000 0.84758127612477 0.33075456462682 15.999 > 81 85 O 0.00000000000000 0.31846427398752 0.67024752806217 15.999 > 85 86 O 0.50000000000000 0.31846427398752 0.67024752806217 15.999 > 85 87 O 0.00000000000000 0.81846427398752 0.67024752806217 15.999 > 85 88 O 0.50000000000000 0.81846427398752 0.67024752806217 15.999 > 85 89 O 0.15241872387523 0.00000000000000 0.83075456462682 15.999 > 89 90 O 0.65241872387523 0.00000000000000 0.83075456462682 15.999 > 89 91 O 0.15241872387523 0.50000000000000 0.83075456462682 15.999 > 89 92 O 0.65241872387523 0.50000000000000 0.83075456462682 15.999 > 89 93 O 0.00000000000000 0.18153572601248 0.17024752806217 15.999 > 93 94 O 0.50000000000000 0.18153572601248 0.17024752806217 15.999 > 93 95 O 0.00000000000000 0.68153572601248 0.17024752806217 15.999 > 93 96 O 0.50000000000000 0.68153572601248 0.17024752806217 15.999 > 93 97 O 0.00000000000000 0.15241872387523 0.83075456462682 15.999 > 97 98 O 0.50000000000000 0.15241872387523 0.83075456462682 15.999 > 97 99 O 0.00000000000000 0.65241872387523 0.83075456462682 15.999 > 97 100 O 0.50000000000000 0.65241872387523 0.83075456462682 15.999 > 97 101 O 0.18153572601248 0.00000000000000 0.17024752806217 15.999 > 101 102 O 0.68153572601248 0.00000000000000 0.17024752806217 15.999 > 101 103 O 0.18153572601248 0.50000000000000 0.17024752806217 15.999 > 101 104 O 0.68153572601248 0.50000000000000 0.17024752806217 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47633215091548 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47633215091548 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47633215091548 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97633215091548 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97633215091548 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97633215091548 15.999 > 109 113 O 0.31846427398752 0.00000000000000 0.67024752806217 15.999 > 113 114 O 0.81846427398752 0.00000000000000 0.67024752806217 15.999 > 113 115 O 0.31846427398752 0.50000000000000 0.67024752806217 15.999 > 113 116 O 0.81846427398752 0.50000000000000 0.67024752806217 15.999 > 113 117 O 0.34758127612477 0.00000000000000 0.33075456462682 15.999 > 117 118 O 0.84758127612477 0.00000000000000 0.33075456462682 15.999 > 117 119 O 0.34758127612477 0.50000000000000 0.33075456462682 15.999 > 117 120 O 0.84758127612477 0.50000000000000 0.33075456462682 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2084195 -0.0000000 0.0000000 0.0000000 4.2084195 0.0000000 0.0000000 0.0000000 4.5276220 -------------------------- Born effective charges -------------------------- 1 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 2 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 3 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 4 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 5 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 6 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 7 Sc 3.2790127 -0.0306289 -0.0892172 -0.0306289 3.2436454 -0.1545288 -0.0357610 -0.0619399 4.5089804 8 Sc 3.2790127 -0.0306289 0.0892172 -0.0306289 3.2436454 0.1545288 0.0357610 0.0619399 4.5089804 9 Sc 3.2790127 0.0306289 -0.0892172 0.0306289 3.2436454 0.1545288 -0.0357610 0.0619399 4.5089804 10 Sc 3.2790127 0.0306289 0.0892172 0.0306289 3.2436454 -0.1545288 0.0357610 -0.0619399 4.5089804 11 Sc 3.2259618 -0.0000000 -0.1784345 -0.0000000 3.2966963 0.0000000 -0.0715220 -0.0000000 4.5089804 12 Sc 3.2259618 -0.0000000 0.1784345 -0.0000000 3.2966963 0.0000000 0.0715220 0.0000000 4.5089804 13 O -2.3301005 -0.0027300 -0.1185890 -0.0027300 -2.3332528 -0.2054022 -0.0696333 -0.1206085 -3.0289664 14 O -2.2595679 0.0264016 -0.0988187 0.0264016 -2.2290819 -0.1711591 -0.0536755 -0.0929687 -3.1513164 15 O -2.2595679 0.0264016 0.0988187 0.0264016 -2.2290819 0.1711591 0.0536755 0.0929687 -3.1513164 16 O -2.3301005 -0.0027300 0.1185890 -0.0027300 -2.3332528 0.2054022 0.0696333 0.1206085 -3.0289664 17 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 18 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 19 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 20 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 21 O -2.3301005 0.0027300 -0.1185890 0.0027300 -2.3332528 0.2054022 -0.0696333 0.1206085 -3.0289664 22 O -2.2595679 -0.0264016 -0.0988187 -0.0264016 -2.2290819 0.1711591 -0.0536755 0.0929687 -3.1513164 23 O -2.3348290 -0.0000000 -0.2371781 -0.0000000 -2.3285244 0.0000000 -0.1392667 -0.0000000 -3.0289664 24 O -2.2595679 -0.0264016 0.0988187 -0.0264016 -2.2290819 -0.1711591 0.0536755 -0.0929687 -3.1513164 25 O -2.3301005 0.0027300 0.1185890 0.0027300 -2.3332528 -0.2054022 0.0696333 -0.1206085 -3.0289664 26 O -2.2138389 0.0000000 -0.1976375 -0.0000000 -2.2748109 0.0000000 -0.1073510 -0.0000000 -3.1513164 27 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 28 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 29 O -2.2138389 0.0000000 0.1976375 -0.0000000 -2.2748109 0.0000000 0.1073510 0.0000000 -3.1513164 30 O -2.3348290 -0.0000000 0.2371781 -0.0000000 -2.3285244 0.0000000 0.1392667 0.0000000 -3.0289664 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000003 (yxy) 0.00000003 (yxy) 0.00000003 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (yx) 0.00000004 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:42:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:42:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.036634182930005 0.000000000000000 0.000000000000000 b -3.018317091465002 5.227878555770902 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): 1 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 2 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 3 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 4 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 5 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 6 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 7 Sc 0.33346405405963 0.33346405405963 0.50137009294329 44.956 8 Sc 0.66653594594037 0.66653594594037 0.00137009294329 44.956 9 Sc 0.00000000000000 0.66653594594037 0.50137009294329 44.956 10 Sc 0.00000000000000 0.33346405405963 0.00137009294329 44.956 11 Sc 0.33346405405963 0.00000000000000 0.00137009294329 44.956 12 Sc 0.66653594594037 0.00000000000000 0.50137009294329 44.956 13 O 0.30483744775046 0.30483744775046 0.33075456462682 15.999 14 O 0.36307145202496 0.36307145202496 0.67024752806217 15.999 15 O 0.63692854797504 0.63692854797504 0.17024752806217 15.999 16 O 0.69516255224954 0.69516255224954 0.83075456462682 15.999 17 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 18 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 19 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 20 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 21 O 0.00000000000000 0.69516255224954 0.33075456462682 15.999 22 O 0.00000000000000 0.63692854797504 0.67024752806217 15.999 23 O 0.30483744775046 0.00000000000000 0.83075456462682 15.999 24 O 0.00000000000000 0.36307145202496 0.17024752806217 15.999 25 O 0.00000000000000 0.30483744775046 0.83075456462682 15.999 26 O 0.36307145202496 0.00000000000000 0.17024752806217 15.999 27 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 28 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 29 O 0.63692854797504 0.00000000000000 0.67024752806217 15.999 30 O 0.69516255224954 0.00000000000000 0.33075456462682 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.073268365860010 0.000000000000000 0.000000000000000 b -6.036634182930004 10.455757111541804 0.000000000000000 c 0.000000000000000 0.000000000000000 11.955367980000000 Atomic positions (fractional): 1 Lu 0.33333333333333 0.16666666666667 0.76839286364338 174.967 > 1 2 Lu 0.83333333333333 0.16666666666667 0.76839286364338 174.967 > 1 3 Lu 0.33333333333333 0.66666666666667 0.76839286364338 174.967 > 1 4 Lu 0.83333333333333 0.66666666666667 0.76839286364338 174.967 > 1 5 Lu 0.00000000000000 0.00000000000000 0.72849357023341 174.967 > 5 6 Lu 0.50000000000000 0.00000000000000 0.72849357023341 174.967 > 5 7 Lu 0.00000000000000 0.50000000000000 0.72849357023341 174.967 > 5 8 Lu 0.50000000000000 0.50000000000000 0.72849357023341 174.967 > 5 9 Lu 0.00000000000000 0.00000000000000 0.22849357023341 174.967 > 9 10 Lu 0.50000000000000 0.00000000000000 0.22849357023341 174.967 > 9 11 Lu 0.00000000000000 0.50000000000000 0.22849357023341 174.967 > 9 12 Lu 0.50000000000000 0.50000000000000 0.22849357023341 174.967 > 9 13 Lu 0.33333333333333 0.16666666666667 0.26839286364338 174.967 > 13 14 Lu 0.83333333333333 0.16666666666667 0.26839286364338 174.967 > 13 15 Lu 0.33333333333333 0.66666666666667 0.26839286364338 174.967 > 13 16 Lu 0.83333333333333 0.66666666666667 0.26839286364338 174.967 > 13 17 Lu 0.16666666666667 0.33333333333333 0.26839286364338 174.967 > 17 18 Lu 0.66666666666667 0.33333333333333 0.26839286364338 174.967 > 17 19 Lu 0.16666666666667 0.83333333333333 0.26839286364338 174.967 > 17 20 Lu 0.66666666666667 0.83333333333333 0.26839286364338 174.967 > 17 21 Lu 0.16666666666667 0.33333333333333 0.76839286364338 174.967 > 21 22 Lu 0.66666666666667 0.33333333333333 0.76839286364338 174.967 > 21 23 Lu 0.16666666666667 0.83333333333333 0.76839286364338 174.967 > 21 24 Lu 0.66666666666667 0.83333333333333 0.76839286364338 174.967 > 21 25 Sc 0.16673202702981 0.16673202702981 0.50137009294329 44.956 > 25 26 Sc 0.66673202702981 0.16673202702981 0.50137009294329 44.956 > 25 27 Sc 0.16673202702981 0.66673202702981 0.50137009294329 44.956 > 25 28 Sc 0.66673202702981 0.66673202702981 0.50137009294329 44.956 > 25 29 Sc 0.33326797297019 0.33326797297019 0.00137009294329 44.956 > 29 30 Sc 0.83326797297019 0.33326797297019 0.00137009294329 44.956 > 29 31 Sc 0.33326797297019 0.83326797297019 0.00137009294329 44.956 > 29 32 Sc 0.83326797297019 0.83326797297019 0.00137009294329 44.956 > 29 33 Sc 0.00000000000000 0.33326797297019 0.50137009294329 44.956 > 33 34 Sc 0.50000000000000 0.33326797297019 0.50137009294329 44.956 > 33 35 Sc 0.00000000000000 0.83326797297019 0.50137009294329 44.956 > 33 36 Sc 0.50000000000000 0.83326797297019 0.50137009294329 44.956 > 33 37 Sc 0.00000000000000 0.16673202702981 0.00137009294329 44.956 > 37 38 Sc 0.50000000000000 0.16673202702981 0.00137009294329 44.956 > 37 39 Sc 0.00000000000000 0.66673202702981 0.00137009294329 44.956 > 37 40 Sc 0.50000000000000 0.66673202702981 0.00137009294329 44.956 > 37 41 Sc 0.16673202702981 0.00000000000000 0.00137009294329 44.956 > 41 42 Sc 0.66673202702981 0.00000000000000 0.00137009294329 44.956 > 41 43 Sc 0.16673202702981 0.50000000000000 0.00137009294329 44.956 > 41 44 Sc 0.66673202702981 0.50000000000000 0.00137009294329 44.956 > 41 45 Sc 0.33326797297019 0.00000000000000 0.50137009294329 44.956 > 45 46 Sc 0.83326797297019 0.00000000000000 0.50137009294329 44.956 > 45 47 Sc 0.33326797297019 0.50000000000000 0.50137009294329 44.956 > 45 48 Sc 0.83326797297019 0.50000000000000 0.50137009294329 44.956 > 45 49 O 0.15241872387523 0.15241872387523 0.33075456462682 15.999 > 49 50 O 0.65241872387523 0.15241872387523 0.33075456462682 15.999 > 49 51 O 0.15241872387523 0.65241872387523 0.33075456462682 15.999 > 49 52 O 0.65241872387523 0.65241872387523 0.33075456462682 15.999 > 49 53 O 0.18153572601248 0.18153572601248 0.67024752806217 15.999 > 53 54 O 0.68153572601248 0.18153572601248 0.67024752806217 15.999 > 53 55 O 0.18153572601248 0.68153572601248 0.67024752806217 15.999 > 53 56 O 0.68153572601248 0.68153572601248 0.67024752806217 15.999 > 53 57 O 0.31846427398752 0.31846427398752 0.17024752806217 15.999 > 57 58 O 0.81846427398752 0.31846427398752 0.17024752806217 15.999 > 57 59 O 0.31846427398752 0.81846427398752 0.17024752806217 15.999 > 57 60 O 0.81846427398752 0.81846427398752 0.17024752806217 15.999 > 57 61 O 0.34758127612477 0.34758127612477 0.83075456462682 15.999 > 61 62 O 0.84758127612477 0.34758127612477 0.83075456462682 15.999 > 61 63 O 0.34758127612477 0.84758127612477 0.83075456462682 15.999 > 61 64 O 0.84758127612477 0.84758127612477 0.83075456462682 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97633215091548 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97633215091548 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97633215091548 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97633215091548 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53166685375203 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53166685375203 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53166685375203 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53166685375203 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.03166685375203 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.03166685375203 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.03166685375203 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.03166685375203 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.47633215091548 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.47633215091548 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.47633215091548 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.47633215091548 15.999 > 77 81 O 0.00000000000000 0.34758127612477 0.33075456462682 15.999 > 81 82 O 0.50000000000000 0.34758127612477 0.33075456462682 15.999 > 81 83 O 0.00000000000000 0.84758127612477 0.33075456462682 15.999 > 81 84 O 0.50000000000000 0.84758127612477 0.33075456462682 15.999 > 81 85 O 0.00000000000000 0.31846427398752 0.67024752806217 15.999 > 85 86 O 0.50000000000000 0.31846427398752 0.67024752806217 15.999 > 85 87 O 0.00000000000000 0.81846427398752 0.67024752806217 15.999 > 85 88 O 0.50000000000000 0.81846427398752 0.67024752806217 15.999 > 85 89 O 0.15241872387523 0.00000000000000 0.83075456462682 15.999 > 89 90 O 0.65241872387523 0.00000000000000 0.83075456462682 15.999 > 89 91 O 0.15241872387523 0.50000000000000 0.83075456462682 15.999 > 89 92 O 0.65241872387523 0.50000000000000 0.83075456462682 15.999 > 89 93 O 0.00000000000000 0.18153572601248 0.17024752806217 15.999 > 93 94 O 0.50000000000000 0.18153572601248 0.17024752806217 15.999 > 93 95 O 0.00000000000000 0.68153572601248 0.17024752806217 15.999 > 93 96 O 0.50000000000000 0.68153572601248 0.17024752806217 15.999 > 93 97 O 0.00000000000000 0.15241872387523 0.83075456462682 15.999 > 97 98 O 0.50000000000000 0.15241872387523 0.83075456462682 15.999 > 97 99 O 0.00000000000000 0.65241872387523 0.83075456462682 15.999 > 97 100 O 0.50000000000000 0.65241872387523 0.83075456462682 15.999 > 97 101 O 0.18153572601248 0.00000000000000 0.17024752806217 15.999 > 101 102 O 0.68153572601248 0.00000000000000 0.17024752806217 15.999 > 101 103 O 0.18153572601248 0.50000000000000 0.17024752806217 15.999 > 101 104 O 0.68153572601248 0.50000000000000 0.17024752806217 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47633215091548 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47633215091548 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47633215091548 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47633215091548 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97633215091548 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97633215091548 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97633215091548 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97633215091548 15.999 > 109 113 O 0.31846427398752 0.00000000000000 0.67024752806217 15.999 > 113 114 O 0.81846427398752 0.00000000000000 0.67024752806217 15.999 > 113 115 O 0.31846427398752 0.50000000000000 0.67024752806217 15.999 > 113 116 O 0.81846427398752 0.50000000000000 0.67024752806217 15.999 > 113 117 O 0.34758127612477 0.00000000000000 0.33075456462682 15.999 > 117 118 O 0.84758127612477 0.00000000000000 0.33075456462682 15.999 > 117 119 O 0.34758127612477 0.50000000000000 0.33075456462682 15.999 > 117 120 O 0.84758127612477 0.50000000000000 0.33075456462682 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2084195 -0.0000000 0.0000000 0.0000000 4.2084195 0.0000000 0.0000000 0.0000000 4.5276220 -------------------------- Born effective charges -------------------------- 1 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 2 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 3 Lu 3.8554101 -0.0000000 -0.0000000 -0.0000000 3.8554101 0.0000000 0.0000000 -0.0000000 3.5371273 4 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 5 Lu 3.8946327 -0.0574593 -0.0000000 0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 6 Lu 3.8946327 0.0574593 -0.0000000 -0.0574593 3.8946327 0.0000000 0.0000000 -0.0000000 3.4677701 7 Sc 3.2790127 -0.0306289 -0.0892172 -0.0306289 3.2436454 -0.1545288 -0.0357610 -0.0619399 4.5089804 8 Sc 3.2790127 -0.0306289 0.0892172 -0.0306289 3.2436454 0.1545288 0.0357610 0.0619399 4.5089804 9 Sc 3.2790127 0.0306289 -0.0892172 0.0306289 3.2436454 0.1545288 -0.0357610 0.0619399 4.5089804 10 Sc 3.2790127 0.0306289 0.0892172 0.0306289 3.2436454 -0.1545288 0.0357610 -0.0619399 4.5089804 11 Sc 3.2259618 -0.0000000 -0.1784345 -0.0000000 3.2966963 0.0000000 -0.0715220 -0.0000000 4.5089804 12 Sc 3.2259618 -0.0000000 0.1784345 -0.0000000 3.2966963 0.0000000 0.0715220 0.0000000 4.5089804 13 O -2.3301005 -0.0027300 -0.1185890 -0.0027300 -2.3332528 -0.2054022 -0.0696333 -0.1206085 -3.0289664 14 O -2.2595679 0.0264016 -0.0988187 0.0264016 -2.2290819 -0.1711591 -0.0536755 -0.0929687 -3.1513164 15 O -2.2595679 0.0264016 0.0988187 0.0264016 -2.2290819 0.1711591 0.0536755 0.0929687 -3.1513164 16 O -2.3301005 -0.0027300 0.1185890 -0.0027300 -2.3332528 0.2054022 0.0696333 0.1206085 -3.0289664 17 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 18 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 19 O -2.5273267 -0.0000000 -0.0000000 -0.0000000 -2.5273267 0.0000000 0.0000000 -0.0000000 -1.8774723 20 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 21 O -2.3301005 0.0027300 -0.1185890 0.0027300 -2.3332528 0.2054022 -0.0696333 0.1206085 -3.0289664 22 O -2.2595679 -0.0264016 -0.0988187 -0.0264016 -2.2290819 0.1711591 -0.0536755 0.0929687 -3.1513164 23 O -2.3348290 -0.0000000 -0.2371781 -0.0000000 -2.3285244 0.0000000 -0.1392667 -0.0000000 -3.0289664 24 O -2.2595679 -0.0264016 0.0988187 -0.0264016 -2.2290819 -0.1711591 0.0536755 -0.0929687 -3.1513164 25 O -2.3301005 0.0027300 0.1185890 0.0027300 -2.3332528 -0.2054022 0.0696333 -0.1206085 -3.0289664 26 O -2.2138389 0.0000000 -0.1976375 -0.0000000 -2.2748109 0.0000000 -0.1073510 -0.0000000 -3.1513164 27 O -2.5866655 0.0053623 -0.0000000 -0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 28 O -2.5866655 -0.0053623 -0.0000000 0.0053623 -2.5866655 0.0000000 0.0000000 -0.0000000 -1.7906441 29 O -2.2138389 0.0000000 0.1976375 -0.0000000 -2.2748109 0.0000000 0.1073510 0.0000000 -3.1513164 30 O -2.3348290 -0.0000000 0.2371781 -0.0000000 -2.3285244 0.0000000 0.1392667 0.0000000 -3.0289664 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yxy) 0.00000003 (yxy) 0.00000003 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] 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: 0.57, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 -0.000 0.000) 0.000 2.568 ( -0.000 -0.000 0.000) 0.000 2.948 ( 0.000 -0.000 0.000) 0.000 3.300 ( 0.000 -0.000 -0.000) 0.000 3.364 ( 0.000 0.000 -0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.382 ( -0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 -0.000) 0.000 3.682 ( 0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 -0.000 0.000) 0.000 4.713 ( 0.000 -0.000 -0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 -0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 5.847 ( -0.000 0.000 -0.000) 0.000 5.939 ( -0.000 -0.000 0.000) 0.000 6.250 ( -0.000 -0.000 -0.000) 0.000 7.476 ( -0.000 0.000 0.000) 0.000 7.703 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 -0.000 0.000) 0.000 7.733 ( -0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.915 ( 0.000 -0.000 0.000) 0.000 7.915 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 -0.000 -0.000) 0.000 8.093 ( -0.000 -0.000 -0.000) 0.000 8.499 ( -0.000 0.000 -0.000) 0.000 8.620 ( 0.000 -0.000 -0.000) 0.000 8.620 ( -0.000 0.000 -0.000) 0.000 8.642 ( 0.000 -0.000 -0.000) 0.000 8.642 ( -0.000 0.000 -0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 -0.000 -0.000) 0.000 10.261 ( -0.000 0.000 0.000) 0.000 10.589 ( 0.000 -0.000 0.000) 0.000 10.589 ( 0.000 -0.000 0.000) 0.000 10.656 ( 0.000 -0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 -0.000) 0.000 11.073 ( -0.000 -0.000 0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 11.269 ( 0.000 0.000 -0.000) 0.000 11.472 ( 0.000 0.000 0.000) 0.000 11.472 ( 0.000 -0.000 0.000) 0.000 11.624 ( -0.000 -0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 11.966 ( -0.000 0.000 0.000) 0.000 12.176 ( 0.000 0.000 0.000) 0.000 12.284 ( 0.000 -0.000 -0.000) 0.000 12.284 ( 0.000 0.000 -0.000) 0.000 12.344 ( 0.000 0.000 0.000) 0.000 12.344 ( 0.000 -0.000 0.000) 0.000 12.823 ( 0.000 0.000 0.000) 0.000 13.712 ( 0.000 -0.000 0.000) 0.000 14.045 ( -0.000 -0.000 0.000) 0.000 14.045 ( 0.000 0.000 -0.000) 0.000 14.085 ( 0.000 0.000 -0.000) 0.000 14.085 ( 0.000 -0.000 0.000) 0.000 14.542 ( -0.000 0.000 0.000) 0.000 14.542 ( -0.000 -0.000 0.000) 0.000 14.759 ( 0.000 0.000 -0.000) 0.000 14.759 ( 0.000 0.000 0.000) 0.000 15.141 ( 0.000 0.000 0.000) 0.000 15.185 ( 0.000 0.000 0.000) 0.000 15.358 ( 0.000 0.000 0.000) 0.000 15.462 ( -0.000 -0.000 0.000) 0.000 15.462 ( 0.000 -0.000 -0.000) 0.000 15.743 ( 0.000 0.000 0.000) 0.000 15.743 ( 0.000 0.000 -0.000) 0.000 16.164 ( -0.000 0.000 0.000) 0.000 16.287 ( 0.000 -0.000 0.000) 0.000 16.287 ( 0.000 0.000 0.000) 0.000 16.343 ( -0.000 0.000 -0.000) 0.000 16.343 ( 0.000 0.000 0.000) 0.000 19.022 ( 0.000 0.000 -0.000) 0.000 19.022 ( 0.000 0.000 0.000) 0.000 19.045 ( -0.000 0.000 -0.000) 0.000 19.045 ( 0.000 0.000 -0.000) 0.000 19.200 ( 0.000 0.000 -0.000) 0.000 19.310 ( 0.000 0.000 -0.000) 0.000 21.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 27.060 15.623 0.000) 31.246 0.653 ( 28.832 16.646 0.000) 33.292 1.146 ( 49.469 28.561 0.000) 57.121 2.050 ( 5.807 3.352 0.000) 6.705 2.065 ( 7.059 4.076 0.000) 8.151 2.570 ( 0.138 0.080 0.000) 0.160 2.959 ( 0.985 0.569 0.000) 1.137 3.273 ( 0.195 0.113 0.000) 0.225 3.367 ( -1.050 -0.606 0.000) 1.212 3.445 ( 7.160 4.134 0.000) 8.268 3.583 ( 12.533 7.236 0.000) 14.472 3.713 ( 2.272 1.312 0.000) 2.623 3.880 ( 10.250 5.918 0.000) 11.835 4.072 ( -3.909 -2.257 0.000) 4.514 4.123 ( 5.081 2.933 0.000) 5.867 4.333 ( 1.296 0.748 0.000) 1.496 4.409 ( -14.315 -8.265 0.000) 16.529 4.416 ( 3.315 1.914 0.000) 3.828 4.423 ( -1.220 -0.704 0.000) 1.408 4.473 ( 2.203 1.272 0.000) 2.544 5.031 ( 7.503 4.332 0.000) 8.664 5.077 ( 11.910 6.876 0.000) 13.753 5.877 ( 2.631 1.519 0.000) 3.038 5.942 ( 0.303 0.175 0.000) 0.350 6.295 ( 3.669 2.118 0.000) 4.236 7.304 ( -20.687 -11.944 0.000) 23.887 7.487 ( -20.924 -12.081 0.000) 24.161 7.501 ( 0.449 0.259 0.000) 0.518 7.575 ( -13.575 -7.838 0.000) 15.675 7.672 ( -15.315 -8.842 0.000) 17.684 7.700 ( -17.441 -10.069 0.000) 20.139 7.931 ( -9.025 -5.211 0.000) 10.422 8.059 ( -0.071 -0.041 0.000) 0.082 8.091 ( 10.627 6.136 0.000) 12.271 8.266 ( 6.652 3.841 0.000) 7.681 8.554 ( 4.583 2.646 0.000) 5.292 8.650 ( 1.180 0.681 0.000) 1.363 8.692 ( 5.567 3.214 0.000) 6.428 8.742 ( 6.952 4.014 0.000) 8.027 9.021 ( 3.440 1.986 0.000) 3.972 9.390 ( 1.716 0.990 0.000) 1.981 10.228 ( -3.175 -1.833 0.000) 3.667 10.507 ( -11.104 -6.411 0.000) 12.822 10.528 ( -7.564 -4.367 0.000) 8.735 10.543 ( -4.427 -2.556 0.000) 5.112 10.550 ( -4.090 -2.361 0.000) 4.722 10.909 ( 2.623 1.514 0.000) 3.028 11.021 ( -2.925 -1.689 0.000) 3.377 11.149 ( -10.534 -6.082 0.000) 12.164 11.292 ( -4.134 -2.387 0.000) 4.773 11.401 ( 3.870 2.234 0.000) 4.468 11.473 ( 3.893 2.247 0.000) 4.495 11.619 ( -0.752 -0.434 0.000) 0.869 11.636 ( -2.168 -1.252 0.000) 2.503 11.874 ( -0.360 -0.208 0.000) 0.416 11.937 ( -2.432 -1.404 0.000) 2.808 12.165 ( -1.811 -1.045 0.000) 2.091 12.262 ( -5.554 -3.206 0.000) 6.413 12.314 ( 0.916 0.529 0.000) 1.058 12.340 ( 1.166 0.673 0.000) 1.346 12.637 ( -3.040 -1.755 0.000) 3.510 12.933 ( 5.961 3.441 0.000) 6.883 13.672 ( -3.008 -1.736 0.000) 3.473 13.955 ( -4.481 -2.587 0.000) 5.175 14.022 ( 1.420 0.820 0.000) 1.639 14.243 ( 4.448 2.568 0.000) 5.136 14.249 ( 5.880 3.395 0.000) 6.790 14.314 ( -10.845 -6.261 0.000) 12.522 14.559 ( 1.539 0.888 0.000) 1.777 14.581 ( -14.162 -8.176 0.000) 16.353 15.024 ( -0.847 -0.489 0.000) 0.978 15.117 ( -1.520 -0.878 0.000) 1.755 15.133 ( -2.205 -1.273 0.000) 2.546 15.286 ( -1.614 -0.932 0.000) 1.863 15.645 ( -0.406 -0.235 0.000) 0.469 15.673 ( 10.465 6.042 0.000) 12.084 15.894 ( 10.519 6.073 0.000) 12.147 15.958 ( 12.359 7.135 0.000) 14.271 16.112 ( -9.899 -5.715 0.000) 11.430 16.241 ( 5.919 3.417 0.000) 6.834 16.277 ( -0.033 -0.019 0.000) 0.038 16.395 ( 5.398 3.116 0.000) 6.233 19.046 ( 2.307 1.332 0.000) 2.664 19.058 ( -1.170 -0.675 0.000) 1.351 19.066 ( -3.750 -2.165 0.000) 4.330 19.089 ( 4.008 2.314 0.000) 4.628 19.098 ( 1.646 0.950 0.000) 1.900 19.512 ( 15.457 8.924 0.000) 17.848 20.284 ( 3.248 1.875 0.000) 3.751 20.994 ( -14.433 -8.333 0.000) 16.666 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 26.156 15.101 0.000) 30.203 1.257 ( 25.529 14.739 0.000) 29.478 2.147 ( 39.176 22.618 0.000) 45.237 2.233 ( 11.997 6.926 0.000) 13.853 2.285 ( 12.587 7.267 0.000) 14.534 2.573 ( 0.045 0.026 0.000) 0.052 2.990 ( 1.821 1.052 0.000) 2.103 3.295 ( 1.319 0.762 0.000) 1.523 3.341 ( -1.105 -0.638 0.000) 1.276 3.643 ( -5.933 -3.425 0.000) 6.851 3.645 ( 7.674 4.431 0.000) 8.861 3.822 ( 5.166 2.983 0.000) 5.965 3.865 ( -2.502 -1.444 0.000) 2.889 3.985 ( -19.009 -10.975 0.000) 21.950 4.055 ( 2.713 1.566 0.000) 3.133 4.108 ( -14.360 -8.291 0.000) 16.582 4.326 ( -1.872 -1.081 0.000) 2.161 4.383 ( 6.595 3.807 0.000) 7.615 4.867 ( 36.704 21.191 0.000) 42.382 5.076 ( 36.726 21.204 0.000) 42.408 5.121 ( 0.678 0.391 0.000) 0.783 5.324 ( 11.603 6.699 0.000) 13.397 5.956 ( 1.092 0.630 0.000) 1.261 5.957 ( 4.296 2.480 0.000) 4.960 6.379 ( 2.516 1.453 0.000) 2.905 6.803 ( -27.140 -15.669 0.000) 31.338 6.901 ( -27.554 -15.908 0.000) 31.817 7.044 ( -28.511 -16.461 0.000) 32.922 7.230 ( -22.942 -13.246 0.000) 26.491 7.244 ( -22.001 -12.702 0.000) 25.404 7.586 ( 3.563 2.057 0.000) 4.115 7.673 ( -12.401 -7.160 0.000) 14.320 8.137 ( 7.300 4.215 0.000) 8.429 8.319 ( 9.732 5.619 0.000) 11.238 8.435 ( 8.480 4.896 0.000) 9.792 8.688 ( 7.093 4.095 0.000) 8.191 8.715 ( 4.858 2.805 0.000) 5.609 8.796 ( 0.059 0.034 0.000) 0.069 8.862 ( 5.981 3.453 0.000) 6.906 9.167 ( 9.575 5.528 0.000) 11.056 9.444 ( 3.275 1.891 0.000) 3.782 10.105 ( -8.378 -4.837 0.000) 9.674 10.226 ( -13.288 -7.672 0.000) 15.343 10.320 ( -11.350 -6.553 0.000) 13.106 10.412 ( -7.338 -4.237 0.000) 8.474 10.440 ( -6.485 -3.744 0.000) 7.488 10.834 ( -13.425 -7.751 0.000) 15.502 10.928 ( -6.080 -3.510 0.000) 7.020 10.961 ( -0.331 -0.191 0.000) 0.382 11.173 ( -6.135 -3.542 0.000) 7.084 11.377 ( -2.244 -1.296 0.000) 2.591 11.548 ( -4.957 -2.862 0.000) 5.724 11.587 ( 0.697 0.402 0.000) 0.805 11.594 ( -2.414 -1.394 0.000) 2.788 11.869 ( -3.750 -2.165 0.000) 4.330 11.911 ( 5.183 2.992 0.000) 5.985 12.102 ( -3.178 -1.835 0.000) 3.670 12.105 ( -6.880 -3.972 0.000) 7.945 12.335 ( 0.251 0.145 0.000) 0.289 12.415 ( 5.156 2.977 0.000) 5.953 12.577 ( -2.749 -1.587 0.000) 3.175 13.034 ( 3.299 1.904 0.000) 3.809 13.589 ( -4.655 -2.688 0.000) 5.375 13.876 ( -2.901 -1.675 0.000) 3.350 13.886 ( -16.827 -9.715 0.000) 19.430 14.103 ( 0.785 0.453 0.000) 0.906 14.263 ( -10.062 -5.809 0.000) 11.619 14.352 ( 3.027 1.748 0.000) 3.496 14.525 ( 12.247 7.071 0.000) 14.142 14.610 ( 3.053 1.762 0.000) 3.525 14.999 ( 0.267 0.154 0.000) 0.308 15.080 ( -1.782 -1.029 0.000) 2.057 15.135 ( 1.534 0.886 0.000) 1.771 15.278 ( 0.253 0.146 0.000) 0.292 15.658 ( 1.448 0.836 0.000) 1.672 15.699 ( -13.550 -7.823 0.000) 15.646 15.839 ( -0.128 -0.074 0.000) 0.148 16.081 ( 3.502 2.022 0.000) 4.044 16.261 ( 1.496 0.864 0.000) 1.728 16.342 ( 12.375 7.144 0.000) 14.289 16.472 ( 13.374 7.722 0.000) 15.443 16.665 ( 19.818 11.442 0.000) 22.884 18.762 ( -16.183 -9.343 0.000) 18.686 19.101 ( 2.024 1.169 0.000) 2.337 19.131 ( 3.084 1.781 0.000) 3.561 19.224 ( 7.934 4.581 0.000) 9.161 19.254 ( 9.779 5.646 0.000) 11.292 19.866 ( 14.438 8.336 0.000) 16.672 20.346 ( 1.653 0.954 0.000) 1.909 20.572 ( -22.202 -12.818 0.000) 25.636 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 24.699 14.260 0.000) 28.520 1.765 ( 20.154 11.636 0.000) 23.272 2.474 ( 12.134 7.005 0.000) 14.011 2.567 ( -0.761 -0.439 0.000) 0.878 2.607 ( 16.142 9.319 0.000) 18.639 2.935 ( 26.341 15.208 0.000) 30.416 3.034 ( 1.978 1.142 0.000) 2.284 3.310 ( -0.632 -0.365 0.000) 0.730 3.357 ( 5.927 3.422 0.000) 6.844 3.469 ( -8.634 -4.985 0.000) 9.970 3.541 ( -18.363 -10.602 0.000) 21.203 3.577 ( -8.986 -5.188 0.000) 10.377 3.738 ( -12.351 -7.131 0.000) 14.261 3.879 ( -4.946 -2.855 0.000) 5.711 4.115 ( 18.273 10.550 0.000) 21.100 4.195 ( 2.074 1.197 0.000) 2.395 4.314 ( 7.563 4.367 0.000) 8.733 4.472 ( 2.685 1.550 0.000) 3.101 5.039 ( -7.376 -4.258 0.000) 8.517 5.465 ( 6.378 3.682 0.000) 7.364 5.745 ( 28.550 16.483 0.000) 32.967 5.833 ( 1.406 0.812 0.000) 1.623 6.014 ( 0.017 0.010 0.000) 0.019 6.032 ( 1.982 1.145 0.000) 2.289 6.214 ( -8.987 -5.189 0.000) 10.377 6.284 ( -9.827 -5.674 0.000) 11.347 6.408 ( -6.545 -3.779 0.000) 7.557 6.517 ( -13.779 -7.955 0.000) 15.911 6.759 ( -18.534 -10.700 0.000) 21.401 6.840 ( -7.692 -4.441 0.000) 8.882 7.425 ( -9.113 -5.261 0.000) 10.523 7.672 ( 4.140 2.390 0.000) 4.781 8.368 ( 12.930 7.465 0.000) 14.930 8.532 ( 8.062 4.655 0.000) 9.309 8.629 ( 8.602 4.966 0.000) 9.933 8.693 ( -5.912 -3.413 0.000) 6.827 8.853 ( 7.051 4.071 0.000) 8.141 8.858 ( 7.619 4.399 0.000) 8.798 9.015 ( 6.885 3.975 0.000) 7.950 9.381 ( 8.742 5.047 0.000) 10.095 9.529 ( 3.971 2.293 0.000) 4.586 9.837 ( -17.133 -9.892 0.000) 19.783 9.951 ( -11.032 -6.369 0.000) 12.739 9.975 ( -18.052 -10.422 0.000) 20.845 10.229 ( -9.092 -5.249 0.000) 10.498 10.275 ( -8.387 -4.842 0.000) 9.684 10.582 ( -9.119 -5.265 0.000) 10.530 10.747 ( -9.968 -5.755 0.000) 11.511 10.959 ( 0.006 0.003 0.000) 0.007 11.055 ( -3.607 -2.082 0.000) 4.165 11.314 ( -4.084 -2.358 0.000) 4.716 11.426 ( -5.736 -3.312 0.000) 6.624 11.523 ( -3.715 -2.145 0.000) 4.290 11.524 ( -4.055 -2.341 0.000) 4.683 11.758 ( -6.417 -3.705 0.000) 7.410 11.948 ( -2.898 -1.673 0.000) 3.347 12.050 ( -1.156 -0.667 0.000) 1.335 12.124 ( 8.464 4.887 0.000) 9.774 12.325 ( -0.794 -0.459 0.000) 0.917 12.501 ( -2.904 -1.677 0.000) 3.353 12.554 ( 5.847 3.376 0.000) 6.752 13.093 ( 2.137 1.234 0.000) 2.468 13.458 ( -7.390 -4.267 0.000) 8.534 13.557 ( -12.274 -7.086 0.000) 14.173 13.814 ( -2.816 -1.626 0.000) 3.252 13.902 ( -11.183 -6.457 0.000) 12.913 14.323 ( 7.446 4.299 0.000) 8.598 14.384 ( 0.323 0.187 0.000) 0.373 14.685 ( 3.473 2.005 0.000) 4.010 14.786 ( 10.972 6.335 0.000) 12.669 15.027 ( -3.816 -2.203 0.000) 4.406 15.065 ( 5.506 3.179 0.000) 6.358 15.181 ( 2.524 1.457 0.000) 2.914 15.288 ( 0.840 0.485 0.000) 0.970 15.431 ( -8.677 -5.010 0.000) 10.019 15.691 ( 0.964 0.557 0.000) 1.113 15.796 ( -4.116 -2.377 0.000) 4.753 16.052 ( -3.830 -2.211 0.000) 4.422 16.317 ( 1.954 1.128 0.000) 2.256 16.562 ( 8.096 4.674 0.000) 9.348 16.814 ( 16.827 9.715 0.000) 19.431 17.183 ( 25.398 14.664 0.000) 29.328 18.379 ( -18.037 -10.414 0.000) 20.827 19.101 ( -3.349 -1.934 0.000) 3.867 19.189 ( 2.086 1.204 0.000) 2.409 19.390 ( 4.816 2.781 0.000) 5.561 19.507 ( 12.704 7.335 0.000) 14.670 20.028 ( -7.190 -4.151 0.000) 8.302 20.186 ( -1.956 -1.130 0.000) 2.259 20.341 ( -2.281 -1.317 0.000) 2.634 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 13.116 7.573 0.000) 15.145 2.278 ( 22.690 13.100 0.000) 26.200 2.527 ( -2.888 -1.668 0.000) 3.335 2.753 ( 12.799 7.390 0.000) 14.779 2.970 ( 15.379 8.879 0.000) 17.758 3.049 ( -3.104 -1.792 0.000) 3.584 3.151 ( 0.355 0.205 0.000) 0.409 3.198 ( -11.504 -6.642 0.000) 13.284 3.234 ( -7.967 -4.600 0.000) 9.199 3.267 ( -4.956 -2.862 0.000) 5.723 3.336 ( -11.387 -6.574 0.000) 13.148 3.555 ( -3.107 -1.794 0.000) 3.588 3.711 ( -10.458 -6.038 0.000) 12.076 3.804 ( 26.334 15.204 0.000) 30.408 4.143 ( -2.769 -1.599 0.000) 3.197 4.482 ( 4.088 2.360 0.000) 4.720 4.602 ( 17.796 10.275 0.000) 20.549 4.658 ( 19.619 11.327 0.000) 22.654 4.800 ( -12.387 -7.152 0.000) 14.304 5.379 ( -18.860 -10.889 0.000) 21.777 5.534 ( -17.986 -10.384 0.000) 20.768 5.588 ( 1.549 0.894 0.000) 1.789 5.730 ( -25.936 -14.974 0.000) 29.949 5.791 ( -26.389 -15.236 0.000) 30.471 6.054 ( 3.413 1.971 0.000) 3.941 6.269 ( 5.078 2.932 0.000) 5.864 6.424 ( -11.754 -6.786 0.000) 13.572 6.619 ( 3.490 2.015 0.000) 4.030 6.979 ( 18.653 10.769 0.000) 21.538 7.184 ( 39.088 22.567 0.000) 45.134 7.380 ( 12.990 7.500 0.000) 15.000 7.758 ( 3.258 1.881 0.000) 3.762 8.374 ( -15.870 -9.163 0.000) 18.325 8.609 ( -0.451 -0.260 0.000) 0.521 8.789 ( 8.082 4.666 0.000) 9.333 8.849 ( 13.125 7.578 0.000) 15.156 8.993 ( 5.286 3.052 0.000) 6.104 8.994 ( 3.116 1.799 0.000) 3.598 9.144 ( 4.194 2.422 0.000) 4.843 9.439 ( -10.319 -5.958 0.000) 11.916 9.526 ( 3.251 1.877 0.000) 3.754 9.594 ( 2.155 1.244 0.000) 2.488 9.607 ( -16.012 -9.244 0.000) 18.489 9.770 ( -4.653 -2.686 0.000) 5.372 10.016 ( -10.050 -5.802 0.000) 11.604 10.067 ( -10.056 -5.806 0.000) 11.612 10.398 ( -7.226 -4.172 0.000) 8.344 10.519 ( -9.451 -5.457 0.000) 10.913 10.968 ( 0.701 0.405 0.000) 0.809 11.040 ( 2.228 1.286 0.000) 2.573 11.206 ( -4.551 -2.628 0.000) 5.255 11.306 ( -4.990 -2.881 0.000) 5.762 11.440 ( -3.733 -2.155 0.000) 4.310 11.457 ( -1.931 -1.115 0.000) 2.229 11.613 ( -5.520 -3.187 0.000) 6.374 11.913 ( -0.538 -0.310 0.000) 0.621 12.050 ( 0.802 0.463 0.000) 0.926 12.298 ( 6.128 3.538 0.000) 7.076 12.320 ( 0.704 0.407 0.000) 0.813 12.426 ( -3.021 -1.744 0.000) 3.489 12.686 ( 5.059 2.921 0.000) 5.841 13.124 ( 0.528 0.305 0.000) 0.610 13.286 ( -6.628 -3.827 0.000) 7.654 13.341 ( -7.828 -4.520 0.000) 9.039 13.717 ( -5.325 -3.074 0.000) 6.149 13.759 ( -1.899 -1.096 0.000) 2.192 14.382 ( -0.304 -0.175 0.000) 0.351 14.490 ( 7.391 4.267 0.000) 8.535 14.751 ( 2.249 1.299 0.000) 2.597 14.889 ( -7.672 -4.429 0.000) 8.859 14.995 ( 7.373 4.257 0.000) 8.513 15.217 ( 7.313 4.222 0.000) 8.444 15.241 ( 2.766 1.597 0.000) 3.194 15.318 ( -2.715 -1.568 0.000) 3.135 15.333 ( 3.336 1.926 0.000) 3.852 15.671 ( -3.090 -1.784 0.000) 3.568 15.681 ( -5.657 -3.266 0.000) 6.533 15.973 ( -2.611 -1.508 0.000) 3.015 16.332 ( -0.282 -0.163 0.000) 0.325 16.700 ( 4.249 2.453 0.000) 4.906 17.193 ( 17.286 9.980 0.000) 19.961 17.757 ( 26.309 15.190 0.000) 30.380 17.978 ( -18.115 -10.458 0.000) 20.917 18.860 ( -19.334 -11.162 0.000) 22.324 19.222 ( 0.935 0.540 0.000) 1.080 19.381 ( -2.652 -1.531 0.000) 3.062 19.792 ( 12.592 7.270 0.000) 14.541 19.964 ( 4.685 2.705 0.000) 5.410 20.220 ( -0.244 -0.141 0.000) 0.282 20.243 ( -6.495 -3.750 0.000) 7.499 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -0.000 -0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.729 ( -0.000 -0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.983 ( -0.000 -0.000 0.000) 0.000 3.069 ( -0.000 -0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.123 ( -0.000 -0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.366 ( -0.000 -0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.324 ( -0.000 -0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 5.086 ( -0.000 -0.000 0.000) 0.000 5.136 ( -0.000 -0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 6.126 ( -0.000 -0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 7.853 ( 0.000 0.000 0.000) 0.000 7.989 ( -0.000 -0.000 0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 8.104 ( -0.000 -0.000 0.000) 0.000 8.931 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.087 ( -0.000 -0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.174 ( -0.000 -0.000 0.000) 0.000 9.226 ( -0.000 -0.000 0.000) 0.000 9.463 ( 0.000 0.000 0.000) 0.000 9.522 ( 0.000 0.000 0.000) 0.000 9.657 ( -0.000 -0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 9.915 ( 0.000 0.000 0.000) 0.000 10.309 ( 0.000 0.000 0.000) 0.000 10.402 ( 0.000 0.000 0.000) 0.000 10.979 ( 0.000 0.000 0.000) 0.000 11.098 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.227 ( 0.000 0.000 0.000) 0.000 11.385 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.552 ( -0.000 -0.000 0.000) 0.000 11.908 ( 0.000 0.000 0.000) 0.000 12.063 ( 0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 12.376 ( 0.000 0.000 0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 12.748 ( 0.000 0.000 0.000) 0.000 13.125 ( 0.000 0.000 0.000) 0.000 13.213 ( 0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.660 ( 0.000 0.000 0.000) 0.000 13.738 ( 0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 0.000) 0.000 14.611 ( 0.000 0.000 0.000) 0.000 14.759 ( -0.000 -0.000 0.000) 0.000 14.777 ( 0.000 0.000 0.000) 0.000 15.088 ( 0.000 0.000 0.000) 0.000 15.272 ( 0.000 0.000 0.000) 0.000 15.283 ( 0.000 0.000 0.000) 0.000 15.331 ( 0.000 0.000 0.000) 0.000 15.393 ( 0.000 0.000 0.000) 0.000 15.597 ( 0.000 0.000 0.000) 0.000 15.606 ( -0.000 -0.000 0.000) 0.000 15.946 ( 0.000 0.000 0.000) 0.000 16.325 ( 0.000 0.000 0.000) 0.000 16.747 ( 0.000 0.000 0.000) 0.000 17.550 ( 0.000 0.000 0.000) 0.000 17.611 ( -0.000 -0.000 0.000) 0.000 18.323 ( 0.000 0.000 0.000) 0.000 18.352 ( -0.000 -0.000 0.000) 0.000 19.232 ( 0.000 0.000 0.000) 0.000 19.353 ( 0.000 0.000 0.000) 0.000 20.019 ( 0.000 0.000 0.000) 0.000 20.063 ( 0.000 0.000 0.000) 0.000 20.085 ( -0.000 -0.000 0.000) 0.000 20.187 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 14.575 25.244 0.000) 29.149 1.103 ( 15.369 26.619 0.000) 30.737 1.907 ( 25.404 44.002 0.000) 50.809 2.168 ( 5.021 8.696 0.000) 10.041 2.218 ( 6.701 11.606 0.000) 13.402 2.572 ( 0.049 0.085 0.000) 0.098 2.980 ( 0.956 1.656 0.000) 1.912 3.288 ( 0.720 1.247 0.000) 1.440 3.349 ( -0.655 -1.134 0.000) 1.310 3.561 ( 4.773 8.266 0.000) 9.545 3.697 ( -0.479 -0.829 0.000) 0.958 3.736 ( -0.023 -0.039 0.000) 0.045 3.914 ( -0.319 -0.553 0.000) 0.638 4.036 ( 0.158 0.274 0.000) 0.317 4.140 ( -10.101 -17.495 0.000) 20.202 4.151 ( -10.316 -17.867 0.000) 20.631 4.311 ( 4.738 8.206 0.000) 9.475 4.383 ( 0.304 0.527 0.000) 0.608 4.647 ( 18.008 31.191 0.000) 36.017 4.880 ( 19.991 34.626 0.000) 39.983 5.178 ( 3.683 6.380 0.000) 7.367 5.203 ( 4.489 7.775 0.000) 8.977 5.921 ( 1.187 2.055 0.000) 2.373 5.962 ( 1.716 2.973 0.000) 3.433 6.356 ( 1.844 3.194 0.000) 3.688 6.961 ( -12.830 -22.221 0.000) 25.659 7.075 ( -16.675 -28.881 0.000) 33.349 7.256 ( -16.060 -27.817 0.000) 32.121 7.306 ( -12.079 -20.922 0.000) 24.158 7.362 ( -13.624 -23.598 0.000) 27.249 7.554 ( 0.432 0.748 0.000) 0.863 7.754 ( -4.888 -8.466 0.000) 9.776 8.153 ( 3.483 6.033 0.000) 6.967 8.284 ( 3.256 5.640 0.000) 6.512 8.286 ( 4.899 8.486 0.000) 9.799 8.657 ( 3.900 6.754 0.000) 7.799 8.689 ( 2.207 3.823 0.000) 4.415 8.808 ( 3.422 5.927 0.000) 6.843 8.847 ( 3.646 6.316 0.000) 7.293 9.106 ( 4.417 7.650 0.000) 8.833 9.417 ( 1.126 1.950 0.000) 2.252 10.135 ( -5.078 -8.795 0.000) 10.156 10.318 ( -6.299 -10.911 0.000) 12.598 10.357 ( -6.434 -11.144 0.000) 12.868 10.479 ( -2.922 -5.062 0.000) 5.845 10.493 ( -2.336 -4.047 0.000) 4.673 10.930 ( -0.078 -0.135 0.000) 0.156 10.954 ( -4.209 -7.291 0.000) 8.419 10.998 ( -7.240 -12.540 0.000) 14.480 11.121 ( -3.540 -6.131 0.000) 7.079 11.412 ( -1.525 -2.641 0.000) 3.049 11.557 ( 0.046 0.080 0.000) 0.093 11.606 ( -0.823 -1.426 0.000) 1.646 11.641 ( 2.779 4.813 0.000) 5.558 11.850 ( -1.215 -2.105 0.000) 2.430 11.888 ( -1.936 -3.353 0.000) 3.872 12.066 ( -3.447 -5.971 0.000) 6.894 12.278 ( -1.335 -2.312 0.000) 2.669 12.320 ( 2.152 3.727 0.000) 4.304 12.331 ( -0.205 -0.355 0.000) 0.409 12.586 ( -1.910 -3.309 0.000) 3.821 13.013 ( 2.158 3.738 0.000) 4.317 13.617 ( -2.226 -3.855 0.000) 4.451 13.884 ( -1.734 -3.003 0.000) 3.468 13.999 ( -8.781 -15.209 0.000) 17.562 14.143 ( 1.889 3.272 0.000) 3.778 14.217 ( -6.833 -11.835 0.000) 13.666 14.325 ( 0.862 1.493 0.000) 1.724 14.485 ( 6.951 12.040 0.000) 13.902 14.655 ( 1.177 2.039 0.000) 2.355 14.982 ( -0.990 -1.715 0.000) 1.981 15.079 ( -1.108 -1.919 0.000) 2.215 15.137 ( 0.144 0.249 0.000) 0.288 15.270 ( -0.025 -0.043 0.000) 0.050 15.590 ( -2.002 -3.467 0.000) 4.004 15.824 ( 3.108 5.384 0.000) 6.217 15.858 ( -7.849 -13.595 0.000) 15.699 16.071 ( 4.403 7.627 0.000) 8.806 16.231 ( 1.008 1.746 0.000) 2.016 16.280 ( 9.693 16.788 0.000) 19.385 16.387 ( 6.739 11.672 0.000) 13.477 16.553 ( 7.264 12.582 0.000) 14.528 18.851 ( -8.955 -15.510 0.000) 17.910 19.098 ( 2.138 3.704 0.000) 4.276 19.142 ( 3.320 5.750 0.000) 6.639 19.169 ( 3.407 5.901 0.000) 6.814 19.173 ( 3.605 6.245 0.000) 7.211 19.773 ( 9.023 15.628 0.000) 18.045 20.337 ( 1.557 2.696 0.000) 3.113 20.701 ( -12.213 -21.153 0.000) 24.426 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 19.906 18.569 0.000) 27.222 1.599 ( 16.840 19.405 0.000) 25.693 2.369 ( 8.771 8.876 0.000) 12.478 2.492 ( 11.397 14.004 0.000) 18.056 2.570 ( -0.223 -0.317 0.000) 0.388 2.707 ( 25.334 30.629 0.000) 39.748 3.020 ( 1.599 2.022 0.000) 2.578 3.306 ( 0.250 -0.088 0.000) 0.265 3.342 ( 0.836 1.766 0.000) 1.953 3.550 ( -7.707 -6.300 0.000) 9.954 3.601 ( -3.227 -9.009 0.000) 9.569 3.717 ( -15.643 -12.762 0.000) 20.189 3.810 ( -8.324 -15.554 0.000) 17.641 3.883 ( 8.112 5.393 0.000) 9.741 3.936 ( 2.310 -0.935 0.000) 2.492 4.134 ( 6.464 5.698 0.000) 8.617 4.335 ( -3.909 1.786 0.000) 4.298 4.420 ( 4.091 -0.607 0.000) 4.136 5.170 ( -7.271 5.052 0.000) 8.854 5.342 ( 10.655 1.518 0.000) 10.763 5.473 ( 30.160 36.637 0.000) 47.454 5.702 ( 24.848 31.438 0.000) 40.072 5.964 ( 4.578 3.887 0.000) 6.006 6.046 ( 1.475 4.823 0.000) 5.043 6.323 ( -7.101 -11.390 0.000) 13.422 6.423 ( -23.455 -20.315 0.000) 31.029 6.516 ( -16.159 -24.462 0.000) 29.318 6.678 ( -18.716 -19.788 0.000) 27.237 6.873 ( -13.856 -21.318 0.000) 25.425 6.941 ( -11.216 -12.419 0.000) 16.734 7.470 ( -4.671 -8.676 0.000) 9.853 7.698 ( -0.946 4.929 0.000) 5.019 8.279 ( 5.939 8.105 0.000) 10.048 8.447 ( 7.943 7.656 0.000) 11.032 8.489 ( 10.716 4.387 0.000) 11.579 8.793 ( 1.918 5.196 0.000) 5.539 8.798 ( 5.278 6.436 0.000) 8.324 8.847 ( -3.298 5.465 0.000) 6.383 8.964 ( 5.225 4.599 0.000) 6.960 9.305 ( 8.000 8.997 0.000) 12.039 9.472 ( 3.699 1.180 0.000) 3.882 9.901 ( -8.672 -14.148 0.000) 16.594 10.080 ( -11.682 -7.781 0.000) 14.037 10.155 ( -6.939 -10.649 0.000) 12.711 10.330 ( -11.466 -5.143 0.000) 12.566 10.361 ( -7.569 -5.572 0.000) 9.399 10.658 ( -9.875 -11.108 0.000) 14.863 10.847 ( -6.985 -4.635 0.000) 8.383 10.917 ( 1.346 -4.884 0.000) 5.066 11.035 ( -0.111 -6.105 0.000) 6.106 11.356 ( -2.674 -1.328 0.000) 2.985 11.487 ( -3.602 -4.152 0.000) 5.497 11.560 ( -2.857 -2.366 0.000) 3.709 11.645 ( -10.174 4.717 0.000) 11.214 11.813 ( -2.221 -1.690 0.000) 2.791 11.903 ( 9.325 -3.957 0.000) 10.130 11.992 ( 0.548 -3.245 0.000) 3.290 12.165 ( -8.692 1.373 0.000) 8.800 12.311 ( -0.340 -2.863 0.000) 2.883 12.444 ( 6.633 0.163 0.000) 6.635 12.520 ( -0.682 -2.719 0.000) 2.803 13.063 ( 1.551 0.516 0.000) 1.635 13.518 ( -5.049 -5.115 0.000) 7.187 13.674 ( -11.347 -11.216 0.000) 15.955 13.822 ( -2.639 -5.446 0.000) 6.052 13.943 ( -6.827 -13.224 0.000) 14.882 14.271 ( 4.636 8.072 0.000) 9.309 14.420 ( 2.663 3.814 0.000) 4.652 14.680 ( 0.653 6.776 0.000) 6.807 14.721 ( 6.276 8.861 0.000) 10.859 14.974 ( 2.209 -2.643 0.000) 3.444 15.075 ( 0.801 1.574 0.000) 1.766 15.144 ( 1.582 -0.236 0.000) 1.599 15.285 ( 0.781 1.206 0.000) 1.437 15.477 ( -5.416 -9.796 0.000) 11.194 15.672 ( -2.025 -3.064 0.000) 3.672 15.843 ( -2.496 -1.004 0.000) 2.690 16.057 ( -2.606 -5.554 0.000) 6.135 16.370 ( 0.384 12.595 0.000) 12.601 16.564 ( 11.118 11.246 0.000) 15.814 16.673 ( 7.453 16.061 0.000) 17.706 16.916 ( 21.403 13.451 0.000) 25.279 18.509 ( -13.141 -16.394 0.000) 21.011 19.144 ( -1.392 2.003 0.000) 2.439 19.224 ( -0.782 7.795 0.000) 7.834 19.324 ( 7.068 5.957 0.000) 9.243 19.357 ( 11.637 4.819 0.000) 12.596 20.017 ( 5.039 4.635 0.000) 6.847 20.266 ( -13.567 -15.975 0.000) 20.958 20.361 ( -0.742 0.114 0.000) 0.750 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 13.410 12.829 0.000) 18.558 2.021 ( 21.835 13.491 0.000) 25.667 2.549 ( -1.253 -1.103 0.000) 1.670 2.618 ( 10.951 7.575 0.000) 13.316 2.841 ( 13.484 14.476 0.000) 19.783 3.060 ( 0.542 1.144 0.000) 1.265 3.135 ( 3.354 3.540 0.000) 4.876 3.265 ( -4.974 -6.330 0.000) 8.051 3.334 ( -10.385 -8.595 0.000) 13.480 3.340 ( -10.384 -10.241 0.000) 14.584 3.413 ( -7.470 -8.356 0.000) 11.209 3.558 ( -1.394 -6.039 0.000) 6.198 3.605 ( 16.919 18.120 0.000) 24.791 3.832 ( -7.261 -1.887 0.000) 7.502 4.181 ( -3.494 -1.528 0.000) 3.814 4.279 ( 21.461 7.787 0.000) 22.830 4.421 ( 8.606 1.821 0.000) 8.796 4.502 ( 9.248 3.912 0.000) 10.041 5.007 ( -15.125 0.331 0.000) 15.128 5.465 ( 5.324 -4.120 0.000) 6.732 5.626 ( -20.209 -16.892 0.000) 26.339 5.703 ( -16.964 -15.996 0.000) 23.317 5.895 ( -17.012 -24.372 0.000) 29.722 5.951 ( -16.431 -22.792 0.000) 28.097 6.015 ( -1.217 -4.153 0.000) 4.327 6.244 ( 7.278 10.466 0.000) 12.748 6.488 ( -7.986 -11.156 0.000) 13.720 6.633 ( 9.583 17.580 0.000) 20.022 6.800 ( 20.245 26.970 0.000) 33.723 6.913 ( 20.586 20.630 0.000) 29.144 7.344 ( -0.851 -0.564 0.000) 1.022 7.752 ( 1.158 4.632 0.000) 4.774 8.468 ( 5.210 1.127 0.000) 5.331 8.637 ( -0.850 8.810 0.000) 8.851 8.712 ( 9.511 6.061 0.000) 11.278 8.740 ( 1.448 6.305 0.000) 6.469 8.954 ( 3.439 5.756 0.000) 6.705 8.972 ( 6.714 7.223 0.000) 9.862 9.093 ( 5.084 2.835 0.000) 5.821 9.492 ( 5.139 6.253 0.000) 8.094 9.525 ( -1.514 -6.294 0.000) 6.474 9.603 ( -8.803 -6.767 0.000) 11.103 9.793 ( -14.119 -7.947 0.000) 16.202 9.879 ( -13.631 -5.102 0.000) 14.554 10.065 ( -7.966 -10.818 0.000) 13.435 10.156 ( -9.023 -9.049 0.000) 12.779 10.441 ( -7.430 -8.638 0.000) 11.394 10.674 ( -9.571 -1.442 0.000) 9.679 10.899 ( 3.486 -6.819 0.000) 7.658 11.023 ( 2.089 0.961 0.000) 2.300 11.278 ( -6.311 -0.839 0.000) 6.367 11.383 ( -4.994 -2.439 0.000) 5.558 11.467 ( -3.464 -2.510 0.000) 4.278 11.525 ( -6.189 1.695 0.000) 6.417 11.740 ( -8.503 2.511 0.000) 8.866 11.925 ( -0.771 -0.587 0.000) 0.969 12.060 ( 0.929 -1.336 0.000) 1.627 12.102 ( 9.563 -5.863 0.000) 11.217 12.278 ( 1.336 -4.582 0.000) 4.772 12.417 ( -0.528 -6.488 0.000) 6.510 12.626 ( 6.301 4.578 0.000) 7.789 13.080 ( 1.788 -2.664 0.000) 3.208 13.344 ( -6.876 -7.612 0.000) 10.258 13.445 ( -8.705 -4.124 0.000) 9.632 13.652 ( -2.722 -14.344 0.000) 14.600 13.810 ( -2.412 -2.948 0.000) 3.809 14.420 ( 2.616 6.824 0.000) 7.308 14.470 ( 0.111 5.921 0.000) 5.922 14.743 ( 1.531 3.940 0.000) 4.227 14.914 ( 3.998 2.491 0.000) 4.710 14.951 ( 0.157 -0.188 0.000) 0.245 15.154 ( 4.699 4.631 0.000) 6.597 15.199 ( 4.237 1.083 0.000) 4.373 15.314 ( 0.484 1.159 0.000) 1.256 15.320 ( -2.090 -4.511 0.000) 4.972 15.651 ( 0.848 -3.823 0.000) 3.916 15.755 ( -5.068 -2.842 0.000) 5.810 15.942 ( -2.254 -8.496 0.000) 8.790 16.440 ( -5.168 11.714 0.000) 12.804 16.807 ( -0.543 18.289 0.000) 18.297 16.978 ( 16.717 7.446 0.000) 18.301 17.447 ( 26.458 12.450 0.000) 29.241 18.121 ( -14.516 -16.076 0.000) 21.660 19.017 ( -12.203 -9.593 0.000) 15.522 19.270 ( -2.213 7.120 0.000) 7.456 19.441 ( -1.062 4.362 0.000) 4.489 19.621 ( 14.218 4.355 0.000) 14.870 19.917 ( -0.210 -4.195 0.000) 4.200 20.187 ( 1.498 -1.522 0.000) 2.136 20.312 ( -4.015 -1.837 0.000) 4.415 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 7.010 6.414 0.000) 9.501 2.485 ( 6.937 2.269 0.000) 7.299 2.502 ( 11.428 5.444 0.000) 12.659 2.874 ( 10.969 4.541 0.000) 11.872 2.918 ( -13.424 -11.763 0.000) 17.849 3.061 ( -3.608 -6.959 0.000) 7.838 3.119 ( 0.522 1.031 0.000) 1.155 3.146 ( -0.262 -0.514 0.000) 0.577 3.164 ( -0.503 -1.982 0.000) 2.044 3.185 ( -5.903 -4.943 0.000) 7.699 3.297 ( 6.606 7.301 0.000) 9.846 3.506 ( -1.084 -3.168 0.000) 3.348 3.628 ( -11.980 -2.249 0.000) 12.189 4.090 ( 3.200 1.250 0.000) 3.435 4.183 ( 14.829 17.488 0.000) 22.929 4.464 ( 1.744 -2.549 0.000) 3.088 4.666 ( -16.165 -1.536 0.000) 16.238 4.789 ( 23.269 5.253 0.000) 23.855 4.859 ( 21.949 7.058 0.000) 23.056 5.184 ( -9.380 -9.075 0.000) 13.051 5.307 ( -12.525 -15.972 0.000) 20.297 5.348 ( -18.596 -22.533 0.000) 29.216 5.406 ( -14.640 -19.929 0.000) 24.729 5.548 ( 4.951 -5.887 0.000) 7.692 6.056 ( 4.848 -1.273 0.000) 5.012 6.264 ( -4.411 -7.895 0.000) 9.044 6.396 ( -0.134 8.945 0.000) 8.946 6.698 ( -3.977 5.124 0.000) 6.486 7.091 ( -0.198 1.949 0.000) 1.959 7.708 ( 23.555 25.191 0.000) 34.488 7.778 ( 30.138 35.800 0.000) 46.797 7.808 ( 2.392 3.726 0.000) 4.428 8.257 ( -22.566 -3.295 0.000) 22.805 8.527 ( -27.200 -4.793 0.000) 27.619 8.897 ( 4.040 3.194 0.000) 5.150 8.956 ( 9.335 3.783 0.000) 10.073 9.037 ( 7.991 5.109 0.000) 9.485 9.118 ( 2.975 7.095 0.000) 7.693 9.158 ( 1.994 -1.497 0.000) 2.493 9.364 ( -6.259 -3.177 0.000) 7.019 9.502 ( -6.399 1.008 0.000) 6.478 9.544 ( -3.799 -2.307 0.000) 4.445 9.611 ( 3.695 1.473 0.000) 3.978 9.736 ( -1.872 -0.825 0.000) 2.045 9.857 ( -3.874 -9.798 0.000) 10.536 9.916 ( -6.419 -10.228 0.000) 12.076 10.257 ( -2.828 -7.897 0.000) 8.388 10.532 ( -8.230 4.926 0.000) 9.591 10.900 ( 4.823 -7.833 0.000) 9.199 11.107 ( 2.380 5.642 0.000) 6.124 11.168 ( -3.689 -1.012 0.000) 3.825 11.301 ( -4.197 1.877 0.000) 4.597 11.413 ( -2.753 -0.393 0.000) 2.781 11.470 ( -2.567 2.921 0.000) 3.889 11.609 ( -7.146 1.934 0.000) 7.403 11.923 ( -0.578 1.384 0.000) 1.500 12.059 ( 0.473 -0.213 0.000) 0.519 12.199 ( 10.497 -12.868 0.000) 16.607 12.279 ( 3.505 -4.548 0.000) 5.742 12.365 ( 1.272 -4.948 0.000) 5.108 12.743 ( 2.276 3.333 0.000) 4.036 13.073 ( 1.989 -4.760 0.000) 5.158 13.218 ( -1.567 -2.205 0.000) 2.705 13.284 ( -6.002 -2.193 0.000) 6.390 13.526 ( 3.464 -12.781 0.000) 13.242 13.765 ( -0.238 -1.904 0.000) 1.919 14.446 ( -3.482 5.891 0.000) 6.843 14.597 ( 4.661 6.485 0.000) 7.987 14.791 ( -0.096 2.638 0.000) 2.640 14.799 ( -6.001 -4.297 0.000) 7.381 15.087 ( 3.826 5.169 0.000) 6.431 15.213 ( 1.323 -5.687 0.000) 5.839 15.279 ( 2.299 2.578 0.000) 3.454 15.317 ( 1.918 2.287 0.000) 2.984 15.375 ( 3.782 2.618 0.000) 4.600 15.598 ( -1.810 -3.420 0.000) 3.870 15.641 ( -4.755 -2.707 0.000) 5.471 15.856 ( 2.829 -9.366 0.000) 9.784 16.446 ( -6.921 11.605 0.000) 13.512 16.912 ( -6.986 17.443 0.000) 18.790 17.342 ( 19.240 5.436 0.000) 19.993 17.729 ( -14.370 -15.078 0.000) 20.830 18.014 ( 27.772 11.325 0.000) 29.992 18.576 ( -21.754 -18.200 0.000) 28.364 19.289 ( -3.174 6.394 0.000) 7.139 19.431 ( -4.646 6.836 0.000) 8.265 19.888 ( 13.066 2.703 0.000) 13.343 20.012 ( 7.183 1.952 0.000) 7.443 20.112 ( -4.589 -7.944 0.000) 9.174 20.215 ( -4.333 -2.528 0.000) 5.016 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 11.469 19.865 0.000) 22.938 1.955 ( 9.843 17.048 0.000) 19.685 2.544 ( 2.581 4.471 0.000) 5.162 2.569 ( 2.796 4.842 0.000) 5.591 2.799 ( 10.097 17.488 0.000) 20.194 3.061 ( 1.017 1.762 0.000) 2.034 3.121 ( 4.077 7.062 0.000) 8.154 3.275 ( -3.146 -5.448 0.000) 6.291 3.372 ( -6.268 -10.857 0.000) 12.537 3.378 ( -7.970 -13.804 0.000) 15.939 3.468 ( -7.533 -13.048 0.000) 15.067 3.518 ( -3.958 -6.856 0.000) 7.916 3.549 ( 12.424 21.518 0.000) 24.847 3.886 ( -1.521 -2.634 0.000) 3.041 4.109 ( 8.373 14.502 0.000) 16.745 4.213 ( 0.072 0.125 0.000) 0.145 4.384 ( -0.336 -0.581 0.000) 0.671 4.408 ( 3.545 6.140 0.000) 7.090 5.265 ( -1.075 -1.862 0.000) 2.150 5.267 ( -1.153 -1.997 0.000) 2.306 5.743 ( -11.247 -19.481 0.000) 22.494 5.772 ( -11.210 -19.416 0.000) 22.419 5.899 ( -16.743 -29.000 0.000) 33.487 5.965 ( -16.486 -28.555 0.000) 32.973 6.005 ( -3.483 -6.033 0.000) 6.966 6.228 ( 10.031 17.374 0.000) 20.062 6.509 ( -9.141 -15.833 0.000) 18.282 6.613 ( 18.868 32.680 0.000) 37.736 6.791 ( 24.040 41.639 0.000) 48.080 6.846 ( -0.263 -0.455 0.000) 0.525 7.349 ( -1.372 -2.376 0.000) 2.744 7.776 ( 1.728 2.993 0.000) 3.456 8.410 ( 3.730 6.460 0.000) 7.459 8.639 ( 6.184 10.711 0.000) 12.367 8.643 ( 6.904 11.958 0.000) 13.808 8.904 ( 2.205 3.819 0.000) 4.410 8.905 ( 2.193 3.799 0.000) 4.386 8.975 ( 4.334 7.508 0.000) 8.669 9.024 ( 2.935 5.084 0.000) 5.870 9.485 ( -1.032 -1.787 0.000) 2.064 9.488 ( 5.111 8.852 0.000) 10.222 9.641 ( -6.285 -10.886 0.000) 12.570 9.901 ( -7.274 -12.598 0.000) 14.547 9.930 ( -6.141 -10.636 0.000) 12.281 10.154 ( -9.096 -15.754 0.000) 18.191 10.175 ( -6.873 -11.905 0.000) 13.747 10.479 ( -3.978 -6.890 0.000) 7.956 10.764 ( -2.546 -4.409 0.000) 5.091 10.782 ( -4.399 -7.619 0.000) 8.797 11.003 ( 1.527 2.645 0.000) 3.054 11.339 ( -0.446 -0.773 0.000) 0.892 11.402 ( -2.174 -3.765 0.000) 4.348 11.503 ( -2.205 -3.820 0.000) 4.410 11.686 ( -3.216 -5.570 0.000) 6.431 11.793 ( 0.328 0.568 0.000) 0.656 11.847 ( 1.188 2.058 0.000) 2.377 11.960 ( -0.350 -0.607 0.000) 0.700 12.113 ( -3.537 -6.126 0.000) 7.073 12.235 ( -2.652 -4.594 0.000) 5.305 12.366 ( -3.356 -5.812 0.000) 6.711 12.588 ( 4.444 7.697 0.000) 8.887 13.050 ( -0.966 -1.673 0.000) 1.932 13.366 ( -5.678 -9.835 0.000) 11.356 13.511 ( -3.545 -6.141 0.000) 7.091 13.592 ( -8.193 -14.191 0.000) 16.387 13.806 ( -2.909 -5.039 0.000) 5.819 14.435 ( 4.758 8.241 0.000) 9.516 14.500 ( 2.394 4.146 0.000) 4.788 14.768 ( 1.782 3.086 0.000) 3.563 14.890 ( 2.293 3.972 0.000) 4.587 14.935 ( 1.443 2.500 0.000) 2.886 15.141 ( 3.024 5.237 0.000) 6.047 15.157 ( 1.221 2.115 0.000) 2.443 15.314 ( -3.972 -6.879 0.000) 7.943 15.324 ( 1.490 2.580 0.000) 2.979 15.614 ( -1.429 -2.475 0.000) 2.858 15.782 ( -2.860 -4.954 0.000) 5.721 15.924 ( -4.501 -7.797 0.000) 9.003 16.654 ( 6.872 11.903 0.000) 13.745 16.713 ( 5.586 9.676 0.000) 11.173 17.062 ( 10.524 18.227 0.000) 21.047 17.180 ( 10.097 17.489 0.000) 20.195 18.161 ( -11.161 -19.331 0.000) 22.321 19.076 ( -6.707 -11.617 0.000) 13.414 19.404 ( 4.180 7.241 0.000) 8.361 19.439 ( 4.293 7.435 0.000) 8.586 19.473 ( 5.036 8.722 0.000) 10.072 19.899 ( -5.126 -8.878 0.000) 10.252 20.165 ( -0.121 -0.210 0.000) 0.242 20.337 ( -1.629 -2.821 0.000) 3.258 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 7.325 9.937 0.000) 12.345 2.273 ( 15.614 12.905 0.000) 20.256 2.521 ( -1.900 -1.777 0.000) 2.602 2.763 ( 8.120 7.420 0.000) 11.000 2.997 ( -9.184 -11.103 0.000) 14.409 3.051 ( -6.212 -12.071 0.000) 13.576 3.118 ( 4.881 8.253 0.000) 9.588 3.144 ( -0.068 -0.238 0.000) 0.248 3.145 ( -1.987 -4.961 0.000) 5.344 3.217 ( -2.483 -3.128 0.000) 3.994 3.298 ( -2.344 -1.807 0.000) 2.960 3.472 ( 0.975 -1.638 0.000) 1.907 3.783 ( -6.338 -1.362 0.000) 6.482 4.071 ( 9.354 17.992 0.000) 20.278 4.140 ( 2.678 1.523 0.000) 3.081 4.390 ( 3.058 -0.837 0.000) 3.171 4.452 ( 17.401 10.089 0.000) 20.114 4.618 ( 12.706 7.039 0.000) 14.526 5.027 ( -19.738 1.352 0.000) 19.785 5.261 ( -12.366 -16.109 0.000) 20.308 5.333 ( -4.968 -17.405 0.000) 18.100 5.353 ( -1.645 -15.828 0.000) 15.913 5.383 ( -13.184 -25.574 0.000) 28.772 5.425 ( -14.791 -26.004 0.000) 29.916 5.988 ( 2.166 -0.008 0.000) 2.166 6.261 ( -5.765 -10.205 0.000) 11.721 6.462 ( 4.435 11.446 0.000) 12.275 6.821 ( -4.141 3.100 0.000) 5.173 7.090 ( 3.465 3.642 0.000) 5.027 7.590 ( 23.184 33.733 0.000) 40.932 7.709 ( 25.313 42.471 0.000) 49.442 7.821 ( 1.168 3.097 0.000) 3.310 8.489 ( -3.472 2.096 0.000) 4.056 8.807 ( -6.239 7.948 0.000) 10.104 8.856 ( 6.060 7.173 0.000) 9.390 8.904 ( 6.245 9.869 0.000) 11.679 9.037 ( 3.433 -1.692 0.000) 3.827 9.087 ( -1.819 6.096 0.000) 6.362 9.142 ( 1.367 3.569 0.000) 3.822 9.340 ( 2.094 -6.006 0.000) 6.361 9.562 ( -3.062 -3.935 0.000) 4.987 9.610 ( 0.757 4.679 0.000) 4.740 9.654 ( -8.480 -4.392 0.000) 9.550 9.756 ( -2.607 -7.998 0.000) 8.412 9.837 ( -9.943 -11.339 0.000) 15.081 9.917 ( -7.964 -15.360 0.000) 17.301 10.304 ( -10.498 -5.217 0.000) 11.723 10.668 ( 2.435 -8.610 0.000) 8.948 10.711 ( -1.112 -2.872 0.000) 3.080 11.114 ( 4.403 7.782 0.000) 8.941 11.266 ( -8.024 -1.990 0.000) 8.267 11.352 ( -1.449 -0.296 0.000) 1.479 11.430 ( -1.026 -1.143 0.000) 1.536 11.575 ( -4.879 3.062 0.000) 5.760 11.801 ( -6.176 -1.868 0.000) 6.452 11.866 ( 4.373 -4.828 0.000) 6.514 11.952 ( 1.054 0.017 0.000) 1.054 12.038 ( 2.128 -4.815 0.000) 5.264 12.156 ( 1.235 -7.491 0.000) 7.592 12.278 ( 0.593 -7.081 0.000) 7.106 12.743 ( 4.028 7.490 0.000) 8.505 13.009 ( -0.223 -4.248 0.000) 4.254 13.221 ( -2.288 -3.562 0.000) 4.234 13.348 ( -4.739 -11.383 0.000) 12.330 13.401 ( -4.329 -5.886 0.000) 7.307 13.706 ( -0.402 -8.386 0.000) 8.395 14.551 ( -1.138 5.739 0.000) 5.851 14.589 ( 4.343 6.837 0.000) 8.100 14.820 ( 0.625 3.659 0.000) 3.712 14.842 ( -3.303 -3.680 0.000) 4.945 15.055 ( 3.175 2.532 0.000) 4.061 15.186 ( 0.436 0.388 0.000) 0.584 15.249 ( 2.538 4.320 0.000) 5.010 15.294 ( 5.757 3.588 0.000) 6.783 15.369 ( -0.038 3.250 0.000) 3.250 15.574 ( 0.014 -3.887 0.000) 3.887 15.674 ( -3.510 -5.377 0.000) 6.421 15.768 ( -3.935 -9.213 0.000) 10.018 16.723 ( -8.790 16.858 0.000) 19.012 17.034 ( 19.372 3.471 0.000) 19.681 17.258 ( -6.702 23.089 0.000) 24.043 17.647 ( 26.689 8.279 0.000) 27.943 17.785 ( -11.893 -18.488 0.000) 21.983 18.704 ( -16.476 -21.613 0.000) 27.176 19.450 ( -5.465 11.260 0.000) 12.516 19.593 ( -2.564 10.589 0.000) 10.895 19.676 ( 14.256 1.608 0.000) 14.347 19.886 ( 7.613 0.071 0.000) 7.614 20.101 ( -3.484 -7.173 0.000) 7.974 20.253 ( -4.036 -4.780 0.000) 6.256 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -1.363 2.360 0.000) 2.725 2.468 ( 0.190 -0.329 0.000) 0.380 2.626 ( 1.596 -2.764 0.000) 3.191 2.689 ( 1.032 -1.787 0.000) 2.063 2.923 ( 2.184 -3.782 0.000) 4.367 2.936 ( 2.370 -4.106 0.000) 4.741 3.027 ( 0.905 -1.568 0.000) 1.810 3.123 ( 1.635 -2.831 0.000) 3.269 3.132 ( 0.418 -0.725 0.000) 0.837 3.228 ( -2.636 4.566 0.000) 5.272 3.423 ( 1.630 -2.824 0.000) 3.260 3.462 ( -1.757 3.043 0.000) 3.514 3.664 ( -4.170 7.223 0.000) 8.341 4.048 ( 2.021 -3.501 0.000) 4.042 4.338 ( 2.273 -3.936 0.000) 4.545 4.632 ( -6.505 11.266 0.000) 13.009 4.656 ( -5.560 9.631 0.000) 11.121 4.868 ( 4.956 -8.585 0.000) 9.913 4.909 ( 2.839 -4.917 0.000) 5.677 4.943 ( 4.655 -8.062 0.000) 9.309 4.952 ( 3.464 -5.999 0.000) 6.927 5.059 ( 3.227 -5.589 0.000) 6.454 5.168 ( 5.268 -9.125 0.000) 10.537 5.365 ( 7.613 -13.186 0.000) 15.226 6.028 ( 0.812 -1.407 0.000) 1.624 6.144 ( 2.419 -4.190 0.000) 4.838 6.573 ( -4.786 8.290 0.000) 9.572 6.784 ( -1.898 3.288 0.000) 3.797 7.105 ( -0.026 0.045 0.000) 0.051 7.836 ( -0.442 0.766 0.000) 0.884 8.195 ( -6.125 10.609 0.000) 12.250 8.246 ( -7.446 12.896 0.000) 14.891 8.477 ( -10.297 17.836 0.000) 20.595 8.518 ( -11.148 19.308 0.000) 22.295 8.886 ( 2.658 -4.603 0.000) 5.315 9.000 ( -0.535 0.927 0.000) 1.070 9.090 ( 2.261 -3.916 0.000) 4.522 9.128 ( -1.592 2.757 0.000) 3.184 9.183 ( -0.781 1.353 0.000) 1.563 9.398 ( -0.017 0.030 0.000) 0.034 9.483 ( -1.063 1.841 0.000) 2.126 9.570 ( -2.269 3.931 0.000) 4.539 9.648 ( 0.855 -1.482 0.000) 1.711 9.671 ( 5.510 -9.544 0.000) 11.020 9.695 ( 3.965 -6.867 0.000) 7.929 9.737 ( 0.115 -0.198 0.000) 0.229 10.155 ( 0.830 -1.437 0.000) 1.659 10.662 ( 9.539 -16.522 0.000) 19.078 10.679 ( -5.717 9.903 0.000) 11.435 11.149 ( 0.892 -1.544 0.000) 1.783 11.232 ( -3.574 6.191 0.000) 7.148 11.346 ( -0.890 1.542 0.000) 1.780 11.422 ( -0.453 0.784 0.000) 0.905 11.556 ( -3.200 5.543 0.000) 6.400 11.689 ( -3.646 6.314 0.000) 7.291 11.887 ( 7.932 -13.739 0.000) 15.864 11.972 ( -0.568 0.983 0.000) 1.135 12.025 ( 1.951 -3.379 0.000) 3.902 12.144 ( 5.183 -8.978 0.000) 10.367 12.250 ( 3.534 -6.121 0.000) 7.068 12.820 ( -2.731 4.731 0.000) 5.463 12.980 ( 2.349 -4.069 0.000) 4.699 13.226 ( 3.051 -5.284 0.000) 6.102 13.237 ( -1.961 3.396 0.000) 3.921 13.301 ( 4.005 -6.936 0.000) 8.009 13.660 ( 5.006 -8.670 0.000) 10.012 14.565 ( -3.297 5.710 0.000) 6.594 14.727 ( -3.208 5.555 0.000) 6.415 14.728 ( 0.960 -1.662 0.000) 1.919 14.845 ( -1.433 2.483 0.000) 2.867 15.077 ( 3.780 -6.546 0.000) 7.559 15.207 ( -3.306 5.726 0.000) 6.612 15.322 ( -0.274 0.475 0.000) 0.548 15.357 ( -2.350 4.071 0.000) 4.701 15.412 ( 0.205 -0.355 0.000) 0.410 15.550 ( 1.061 -1.838 0.000) 2.122 15.593 ( 0.866 -1.500 0.000) 1.732 15.675 ( 4.794 -8.304 0.000) 9.589 16.728 ( -9.683 16.772 0.000) 19.367 17.294 ( -11.759 20.367 0.000) 23.518 17.381 ( 4.421 -7.658 0.000) 8.843 17.446 ( 3.758 -6.510 0.000) 7.517 18.154 ( 4.874 -8.442 0.000) 9.748 18.215 ( 4.258 -7.374 0.000) 8.515 19.458 ( -6.234 10.797 0.000) 12.468 19.614 ( -6.528 11.306 0.000) 13.055 19.890 ( 3.011 -5.216 0.000) 6.023 19.947 ( 3.206 -5.554 0.000) 6.413 20.014 ( 2.094 -3.627 0.000) 4.188 20.151 ( 1.530 -2.650 0.000) 3.061 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 3.178 5.504 0.000) 6.356 2.463 ( -0.457 -0.791 0.000) 0.913 2.532 ( 5.997 10.388 0.000) 11.995 2.777 ( -5.699 -9.870 0.000) 11.397 2.819 ( -5.455 -9.448 0.000) 10.909 2.896 ( 3.404 5.897 0.000) 6.809 3.047 ( -2.196 -3.804 0.000) 4.393 3.079 ( -2.479 -4.294 0.000) 4.958 3.125 ( -0.488 -0.846 0.000) 0.977 3.304 ( 1.430 2.477 0.000) 2.861 3.353 ( 1.678 2.906 0.000) 3.356 3.488 ( 1.866 3.233 0.000) 3.733 3.791 ( 1.862 3.225 0.000) 3.723 3.984 ( -4.851 -8.403 0.000) 9.702 4.287 ( 0.027 0.048 0.000) 0.055 4.641 ( 13.281 23.003 0.000) 26.562 4.683 ( 7.891 13.668 0.000) 15.783 4.774 ( 5.564 9.638 0.000) 11.129 4.976 ( -6.317 -10.942 0.000) 12.635 4.986 ( -8.669 -15.015 0.000) 17.338 5.013 ( -8.027 -13.903 0.000) 16.054 5.021 ( -6.575 -11.388 0.000) 13.150 5.053 ( -5.640 -9.769 0.000) 11.280 5.055 ( -5.632 -9.755 0.000) 11.264 6.012 ( 1.398 2.421 0.000) 2.795 6.105 ( -3.399 -5.888 0.000) 6.799 6.664 ( 5.048 8.744 0.000) 10.096 6.814 ( -1.951 -3.380 0.000) 3.902 7.104 ( -0.066 -0.114 0.000) 0.132 7.838 ( 0.252 0.437 0.000) 0.505 8.213 ( 16.261 28.165 0.000) 32.522 8.519 ( -0.915 -1.585 0.000) 1.830 8.526 ( 20.748 35.937 0.000) 41.496 8.774 ( -6.431 -11.139 0.000) 12.862 8.957 ( 0.682 1.182 0.000) 1.365 8.978 ( 0.264 0.458 0.000) 0.529 9.077 ( -0.319 -0.553 0.000) 0.639 9.181 ( 7.741 13.407 0.000) 15.482 9.222 ( 0.242 0.420 0.000) 0.485 9.288 ( -3.356 -5.812 0.000) 6.711 9.422 ( -4.092 -7.088 0.000) 8.184 9.548 ( -8.396 -14.542 0.000) 16.792 9.635 ( 1.741 3.015 0.000) 3.482 9.635 ( -1.817 -3.148 0.000) 3.635 9.704 ( -0.161 -0.278 0.000) 0.321 9.727 ( -0.762 -1.321 0.000) 1.525 10.226 ( -2.124 -3.679 0.000) 4.248 10.385 ( -6.580 -11.396 0.000) 13.159 10.823 ( 5.116 8.862 0.000) 10.233 11.106 ( -6.225 -10.782 0.000) 12.450 11.305 ( 4.180 7.240 0.000) 8.360 11.355 ( 0.183 0.318 0.000) 0.367 11.425 ( -0.068 -0.117 0.000) 0.135 11.632 ( 1.341 2.322 0.000) 2.681 11.679 ( -1.876 -3.250 0.000) 3.752 11.878 ( -1.678 -2.907 0.000) 3.357 11.925 ( -1.128 -1.954 0.000) 2.256 11.987 ( 1.170 2.027 0.000) 2.341 12.035 ( -2.498 -4.326 0.000) 4.995 12.177 ( -1.690 -2.927 0.000) 3.380 12.891 ( 4.260 7.378 0.000) 8.519 12.939 ( -1.339 -2.320 0.000) 2.679 13.112 ( -5.960 -10.323 0.000) 11.920 13.241 ( 2.609 4.519 0.000) 5.219 13.352 ( -0.645 -1.116 0.000) 1.289 13.517 ( -5.411 -9.372 0.000) 10.822 14.635 ( 1.754 3.038 0.000) 3.508 14.686 ( 0.816 1.413 0.000) 1.632 14.825 ( 1.663 2.881 0.000) 3.327 14.873 ( 0.914 1.584 0.000) 1.829 14.982 ( -3.532 -6.117 0.000) 7.064 15.283 ( 3.617 6.265 0.000) 7.234 15.347 ( 1.999 3.462 0.000) 3.998 15.358 ( 1.569 2.717 0.000) 3.138 15.433 ( 1.663 2.880 0.000) 3.326 15.509 ( -1.126 -1.951 0.000) 2.253 15.573 ( -2.470 -4.278 0.000) 4.940 15.601 ( -4.372 -7.572 0.000) 8.743 17.050 ( 5.330 9.232 0.000) 10.661 17.077 ( 5.463 9.463 0.000) 10.927 17.425 ( -10.817 -18.735 0.000) 21.633 17.689 ( 8.052 13.946 0.000) 16.104 17.796 ( 8.124 14.071 0.000) 16.248 18.248 ( -14.431 -24.996 0.000) 28.863 19.666 ( 3.675 6.365 0.000) 7.349 19.704 ( 3.538 6.129 0.000) 7.077 19.793 ( 4.337 7.512 0.000) 8.675 19.898 ( -0.229 -0.396 0.000) 0.457 19.931 ( -4.799 -8.313 0.000) 9.599 20.134 ( -3.765 -6.521 0.000) 7.530 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 0.000 32.545) 32.545 0.707 ( 0.000 -0.000 32.545) 32.545 1.352 ( 0.000 -0.000 63.308) 63.308 1.800 ( 0.000 0.000 -16.659) 16.659 1.800 ( 0.000 0.000 -16.659) 16.659 2.637 ( -0.000 0.000 5.958) 5.958 2.903 ( -0.000 -0.000 -4.174) 4.174 3.290 ( 0.000 -0.000 -3.187) 3.187 3.437 ( 0.000 -0.000 5.941) 5.941 3.437 ( -0.000 0.000 5.941) 5.941 3.439 ( -0.000 0.000 -1.412) 1.412 3.655 ( 0.000 -0.000 -2.674) 2.674 3.655 ( 0.000 0.000 -2.674) 2.674 3.768 ( 0.000 -0.000 -38.536) 38.536 4.175 ( 0.000 0.000 2.719) 2.719 4.175 ( -0.000 0.000 2.719) 2.719 4.307 ( 0.000 0.000 -2.248) 2.248 4.307 ( -0.000 0.000 -2.248) 2.248 4.727 ( 0.000 0.000 1.370) 1.370 4.727 ( 0.000 0.000 1.370) 1.370 4.821 ( 0.000 0.000 -2.058) 2.058 4.821 ( -0.000 -0.000 -2.058) 2.058 6.243 ( 0.000 -0.000 21.698) 21.698 6.383 ( 0.000 0.000 12.648) 12.648 6.764 ( 0.000 0.000 -0.907) 0.907 7.326 ( -0.000 0.000 -27.452) 27.452 7.602 ( -0.000 -0.000 -7.527) 7.527 7.602 ( -0.000 0.000 -7.527) 7.527 7.608 ( 0.000 -0.000 -7.361) 7.361 7.608 ( 0.000 0.000 -7.361) 7.361 7.705 ( 0.000 -0.000 0.348) 0.348 8.098 ( 0.000 0.000 10.272) 10.272 8.098 ( 0.000 -0.000 10.272) 10.272 8.182 ( 0.000 0.000 -21.039) 21.039 8.222 ( 0.000 0.000 7.139) 7.139 8.222 ( -0.000 0.000 7.139) 7.139 8.622 ( 0.000 0.000 -1.287) 1.287 8.622 ( 0.000 0.000 -1.287) 1.287 8.629 ( -0.000 0.000 0.420) 0.420 8.629 ( 0.000 0.000 0.420) 0.420 9.402 ( 0.000 0.000 31.157) 31.157 9.753 ( 0.000 0.000 27.015) 27.015 10.495 ( 0.000 0.000 -4.961) 4.961 10.590 ( 0.000 0.000 0.192) 0.192 10.590 ( 0.000 0.000 0.192) 0.192 10.623 ( 0.000 -0.000 -20.470) 20.470 10.637 ( 0.000 -0.000 -1.598) 1.598 10.637 ( 0.000 0.000 -1.598) 1.598 11.099 ( 0.000 -0.000 3.162) 3.162 11.288 ( -0.000 -0.000 1.874) 1.874 11.288 ( 0.000 0.000 1.874) 1.874 11.429 ( 0.000 0.000 -3.606) 3.606 11.429 ( -0.000 0.000 -3.606) 3.606 11.661 ( -0.000 0.000 -22.093) 22.093 11.692 ( 0.000 -0.000 5.071) 5.071 11.857 ( 0.000 -0.000 -2.097) 2.097 12.298 ( -0.000 -0.000 1.124) 1.124 12.298 ( 0.000 -0.000 1.124) 1.124 12.338 ( 0.000 -0.000 -0.528) 0.528 12.338 ( -0.000 0.000 -0.528) 0.528 13.006 ( -0.000 0.000 18.161) 18.161 13.620 ( 0.000 -0.000 -8.574) 8.574 14.114 ( 0.000 0.000 5.931) 5.931 14.114 ( 0.000 -0.000 5.931) 5.931 14.132 ( 0.000 0.000 4.125) 4.125 14.132 ( -0.000 0.000 4.125) 4.125 14.495 ( 0.000 -0.000 -3.747) 3.747 14.495 ( 0.000 -0.000 -3.747) 3.747 14.648 ( 0.000 -0.000 -9.086) 9.086 14.648 ( -0.000 0.000 -9.086) 9.086 15.205 ( 0.000 -0.000 5.784) 5.784 15.214 ( 0.000 0.000 2.533) 2.533 15.335 ( 0.000 0.000 -2.068) 2.068 15.512 ( 0.000 0.000 -5.846) 5.846 15.530 ( 0.000 -0.000 5.315) 5.315 15.530 ( 0.000 -0.000 5.315) 5.315 15.718 ( 0.000 0.000 -2.422) 2.422 15.718 ( 0.000 -0.000 -2.422) 2.422 16.296 ( 0.000 -0.000 0.829) 0.829 16.296 ( 0.000 -0.000 0.829) 0.829 16.336 ( 0.000 -0.000 -0.655) 0.655 16.336 ( 0.000 0.000 -0.655) 0.655 19.026 ( 0.000 0.000 0.381) 0.381 19.026 ( 0.000 0.000 0.381) 0.381 19.043 ( 0.000 -0.000 -0.227) 0.227 19.043 ( 0.000 -0.000 -0.227) 0.227 19.199 ( -0.000 -0.000 2.204) 2.204 19.295 ( 0.000 0.000 -1.432) 1.432 21.150 ( 0.000 0.000 0.008) 0.008 21.157 ( 0.000 0.000 -0.252) 0.252 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 17.201 9.931 24.442) 31.494 0.983 ( 20.111 11.611 23.585) 33.099 1.722 ( 28.646 16.539 45.449) 56.212 1.880 ( 7.039 4.064 -15.313) 17.337 1.901 ( 8.653 4.996 -14.863) 17.909 2.639 ( 0.211 0.122 6.041) 6.046 2.913 ( 0.833 0.481 -4.328) 4.433 3.244 ( -1.111 -0.641 -4.962) 5.125 3.399 ( -2.040 -1.178 0.698) 2.457 3.509 ( 6.489 3.746 5.271) 9.161 3.562 ( 5.563 3.212 -6.414) 9.078 3.696 ( 3.327 1.921 -1.890) 4.281 3.892 ( 13.724 7.924 0.718) 15.863 4.060 ( 22.229 12.834 -19.766) 32.397 4.087 ( -3.793 -2.190 0.296) 4.390 4.130 ( 2.322 1.341 0.764) 2.788 4.261 ( -6.806 -3.930 -6.606) 10.267 4.266 ( -2.942 -1.699 -6.357) 7.208 4.587 ( -5.342 -3.084 9.060) 10.961 4.599 ( -1.791 -1.034 9.896) 10.109 4.962 ( 5.662 3.269 -6.275) 9.062 5.003 ( 9.577 5.529 -6.770) 12.967 6.185 ( -4.501 -2.599 16.485) 17.285 6.260 ( -19.324 -11.157 17.649) 28.450 6.400 ( 1.216 0.702 9.921) 10.020 7.075 ( -16.425 -9.483 -17.296) 25.669 7.407 ( -17.311 -9.995 -4.897) 20.581 7.457 ( -11.697 -6.753 -5.282) 14.503 7.527 ( -7.940 -4.584 -3.884) 9.957 7.662 ( -5.926 -3.421 -8.521) 10.929 7.688 ( -3.849 -2.222 5.272) 6.895 7.978 ( -12.235 -7.064 2.205) 14.299 8.070 ( 1.521 0.878 1.991) 2.654 8.171 ( -1.801 -1.040 6.638) 6.956 8.282 ( 3.779 2.182 0.365) 4.379 8.349 ( 7.772 4.487 -9.901) 13.363 8.639 ( 2.067 1.194 -0.522) 2.443 8.668 ( 3.782 2.184 -0.778) 4.436 8.735 ( 8.618 4.976 1.458) 10.057 9.350 ( 40.217 23.219 -44.702) 64.458 9.423 ( 1.768 1.021 29.467) 29.538 9.770 ( 1.163 0.671 27.227) 27.260 10.391 ( -6.688 -3.861 -1.748) 7.918 10.480 ( -6.676 -3.854 -8.363) 11.373 10.495 ( -10.787 -6.228 -0.774) 12.480 10.548 ( -4.113 -2.374 0.416) 4.767 10.666 ( 0.773 0.446 -9.530) 9.571 10.755 ( 7.138 4.121 -12.568) 15.029 11.041 ( -3.502 -2.022 2.211) 4.609 11.230 ( -4.981 -2.876 1.416) 5.923 11.384 ( -0.910 -0.526 -2.414) 2.633 11.389 ( -4.430 -2.558 -9.485) 10.777 11.451 ( 7.591 4.382 -0.747) 8.797 11.623 ( -2.903 -1.676 -11.412) 11.894 11.698 ( 0.597 0.345 4.715) 4.765 11.857 ( -0.045 -0.026 -1.730) 1.730 12.201 ( -6.379 -3.683 2.183) 7.682 12.259 ( -6.081 -3.511 -0.384) 7.032 12.317 ( 0.896 0.517 0.220) 1.058 12.328 ( -0.860 -0.497 -0.158) 1.006 13.025 ( 0.670 0.387 14.773) 14.793 13.581 ( -3.273 -1.890 -8.436) 9.244 13.953 ( -14.003 -8.085 10.675) 19.375 14.078 ( 0.229 0.132 4.928) 4.935 14.118 ( -10.580 -6.108 11.230) 16.594 14.233 ( -5.358 -3.094 -2.366) 6.624 14.341 ( -0.944 -0.545 3.305) 3.480 14.384 ( -7.582 -4.378 4.248) 9.732 14.523 ( -10.234 -5.909 -4.622) 12.689 14.570 ( 0.543 0.314 2.032) 2.127 15.025 ( -9.874 -5.701 3.201) 11.843 15.120 ( -4.334 -2.502 0.137) 5.007 15.151 ( -3.453 -1.994 1.969) 4.447 15.261 ( -2.685 -1.550 -2.221) 3.814 15.716 ( 10.016 5.783 3.597) 12.111 15.785 ( 1.087 0.628 7.228) 7.337 15.878 ( 9.984 5.764 -1.105) 11.581 15.947 ( 12.685 7.324 -1.020) 14.683 16.119 ( -9.781 -5.647 0.700) 11.316 16.189 ( 1.485 0.857 -3.133) 3.571 16.295 ( 0.123 0.071 1.400) 1.408 16.377 ( 4.435 2.561 -1.679) 5.389 19.051 ( 2.314 1.336 0.462) 2.711 19.062 ( 2.245 1.296 0.210) 2.601 19.080 ( 3.966 2.290 -0.037) 4.579 19.087 ( 4.065 2.347 -0.203) 4.698 19.348 ( 4.258 2.458 9.652) 10.833 19.501 ( 15.491 8.944 -1.082) 17.920 20.635 ( -25.256 -14.582 18.898) 34.751 20.970 ( -16.034 -9.257 -2.419) 18.671 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 22.037 12.723 15.458) 29.774 1.464 ( 22.109 12.765 16.532) 30.415 2.090 ( 11.766 6.793 -12.280) 18.314 2.159 ( 14.270 8.239 -11.451) 20.066 2.414 ( 30.997 17.896 22.978) 42.533 2.645 ( 0.272 0.157 6.350) 6.358 2.939 ( 1.561 0.901 -4.760) 5.090 3.241 ( 0.282 0.163 -5.695) 5.705 3.371 ( -0.303 -0.175 2.478) 2.503 3.631 ( -1.255 -0.725 -3.824) 4.089 3.689 ( 6.216 3.589 3.531) 7.999 3.763 ( 1.971 1.138 -4.479) 5.024 3.869 ( -6.886 -3.976 -0.014) 7.952 3.955 ( -11.803 -6.814 -1.155) 13.678 4.003 ( -8.295 -4.789 -5.674) 11.133 4.019 ( -0.846 -0.488 -3.521) 3.654 4.486 ( -3.888 -2.245 11.969) 12.783 4.517 ( 8.367 4.830 10.943) 14.597 4.879 ( 34.824 20.106 1.271) 40.232 4.926 ( 40.762 23.534 -9.858) 48.089 5.021 ( 0.134 0.077 -8.998) 9.000 5.211 ( 11.000 6.351 -10.065) 16.206 6.053 ( -2.540 -1.466 7.083) 7.667 6.084 ( -3.937 -2.273 7.896) 9.111 6.410 ( -1.602 -0.925 3.027) 3.547 6.668 ( -21.090 -12.177 -8.704) 25.862 6.897 ( -26.464 -15.279 -0.766) 30.568 7.001 ( -26.695 -15.412 -3.951) 31.077 7.223 ( -18.806 -10.858 -0.337) 21.718 7.285 ( -22.750 -13.135 1.906) 26.339 7.636 ( -0.556 -0.321 3.840) 3.893 7.696 ( -11.894 -6.867 1.711) 13.840 8.204 ( 5.160 2.979 4.230) 7.306 8.239 ( 10.218 5.899 -4.321) 12.565 8.408 ( 8.295 4.789 -1.670) 9.723 8.545 ( 9.408 5.432 -8.413) 13.741 8.727 ( 5.828 3.365 1.017) 6.806 8.775 ( 4.787 2.764 -0.881) 5.598 8.937 ( 8.810 5.086 8.683) 13.374 9.473 ( 2.783 1.607 23.299) 23.520 9.785 ( -0.140 -0.081 26.206) 26.207 9.875 ( 7.797 4.502 -29.440) 30.786 10.205 ( -10.267 -5.927 -4.182) 12.571 10.226 ( -12.295 -7.098 0.182) 14.198 10.353 ( -5.159 -2.979 -6.628) 8.912 10.421 ( -7.091 -4.094 0.912) 8.239 10.600 ( -5.831 -3.366 -12.395) 14.106 10.867 ( -0.036 -0.021 -12.447) 12.447 10.930 ( -7.135 -4.120 0.167) 8.241 11.098 ( -4.974 -2.872 -10.845) 12.272 11.243 ( -6.658 -3.844 -10.011) 12.623 11.338 ( -2.005 -1.158 -3.439) 4.146 11.559 ( -3.298 -1.904 -2.147) 4.372 11.566 ( 0.034 0.020 -1.605) 1.605 11.731 ( 2.124 1.227 5.401) 5.932 11.897 ( 4.667 2.694 -1.553) 5.608 12.103 ( -1.840 -1.062 0.003) 2.125 12.106 ( -6.088 -3.515 0.069) 7.030 12.311 ( -0.375 -0.217 -0.201) 0.477 12.331 ( -0.002 -0.001 -0.436) 0.436 13.001 ( -3.036 -1.753 11.882) 12.389 13.482 ( -5.734 -3.310 -9.116) 11.267 13.501 ( -17.561 -10.139 25.705) 32.740 13.882 ( -15.452 -8.921 -1.228) 17.884 13.942 ( -5.291 -3.055 5.827) 8.443 14.125 ( -5.488 -3.168 0.594) 6.364 14.251 ( -2.656 -1.533 0.212) 3.074 14.380 ( 2.043 1.179 0.127) 2.362 14.573 ( 10.907 6.297 4.188) 13.273 14.628 ( 3.378 1.950 3.190) 5.039 14.962 ( 0.872 0.503 -3.321) 3.470 15.046 ( -2.795 -1.614 -3.321) 4.631 15.123 ( 1.041 0.601 0.458) 1.286 15.235 ( 0.034 0.020 -3.419) 3.419 15.718 ( -3.475 -2.006 3.623) 5.406 15.721 ( -12.992 -7.501 1.718) 15.100 15.872 ( 0.287 0.166 2.856) 2.875 16.031 ( 1.818 1.050 -3.818) 4.357 16.303 ( 3.977 2.296 2.611) 5.283 16.339 ( 11.945 6.897 -0.230) 13.795 16.455 ( 15.941 9.204 0.135) 18.408 16.621 ( 18.998 10.969 -3.970) 22.294 19.042 ( -9.667 -5.581 10.950) 15.636 19.104 ( 1.800 1.039 0.193) 2.087 19.171 ( 1.828 1.055 4.941) 5.372 19.224 ( 7.888 4.554 -0.096) 9.108 19.321 ( 3.208 1.852 11.906) 12.469 19.836 ( 12.169 7.026 -3.377) 14.451 20.358 ( -3.218 -1.858 1.435) 3.984 20.524 ( -21.808 -12.591 -4.300) 25.546 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 22.300 12.875 9.868) 27.576 1.922 ( 18.762 10.832 13.183) 25.360 2.377 ( 13.751 7.939 -8.681) 18.097 2.511 ( 16.980 9.804 -8.902) 21.533 2.646 ( -0.288 -0.166 7.075) 7.083 2.978 ( 1.774 1.024 -5.328) 5.708 2.991 ( 17.526 10.119 4.855) 20.812 3.238 ( -0.855 -0.494 -5.599) 5.685 3.434 ( 8.548 4.935 6.775) 11.972 3.489 ( -8.959 -5.172 1.361) 10.434 3.541 ( -15.878 -9.167 0.144) 18.335 3.588 ( -9.772 -5.642 1.112) 11.338 3.676 ( -13.548 -7.822 -3.852) 16.111 3.847 ( 1.678 0.969 -5.419) 5.755 4.138 ( 17.601 10.162 2.027) 20.425 4.224 ( 12.005 6.931 0.097) 13.862 4.383 ( -3.594 -2.075 9.102) 10.003 4.608 ( 2.498 1.442 12.406) 12.737 4.928 ( -7.189 -4.151 -9.932) 12.944 5.312 ( 5.675 3.276 -13.770) 15.249 5.776 ( 29.224 16.873 2.449) 33.834 5.839 ( 8.490 4.902 0.146) 9.805 6.007 ( -3.404 -1.965 -0.531) 3.966 6.013 ( 0.682 0.394 -1.228) 1.459 6.216 ( -7.828 -4.520 -0.033) 9.039 6.249 ( -9.964 -5.753 -2.461) 11.765 6.392 ( -9.270 -5.352 -0.374) 10.711 6.496 ( -12.020 -6.940 -2.311) 14.070 6.809 ( -18.432 -10.642 3.561) 21.579 6.852 ( -9.681 -5.589 0.929) 11.217 7.474 ( -7.837 -4.525 4.193) 9.974 7.650 ( 1.577 0.911 -2.295) 2.930 8.372 ( 9.043 5.221 0.432) 10.451 8.451 ( 7.368 4.254 -4.401) 9.578 8.634 ( 11.435 6.602 0.529) 13.214 8.726 ( 5.423 3.131 -3.624) 7.235 8.847 ( 3.436 1.984 4.684) 6.139 8.881 ( 7.626 4.403 1.830) 8.993 9.113 ( 7.028 4.057 10.847) 13.547 9.540 ( 2.602 1.502 10.743) 11.155 9.754 ( -2.602 -1.502 18.809) 19.047 9.788 ( -13.039 -7.528 -8.944) 17.513 9.904 ( -16.545 -9.552 -4.141) 19.548 9.998 ( -7.515 -4.339 6.241) 10.688 10.225 ( -7.491 -4.325 -5.466) 10.232 10.252 ( -7.943 -4.586 2.345) 9.467 10.463 ( -5.896 -3.404 -9.241) 11.478 10.730 ( -10.228 -5.905 -1.405) 11.893 10.788 ( -3.521 -2.033 -13.737) 14.326 11.040 ( -2.266 -1.308 -15.443) 15.663 11.153 ( -1.279 -0.738 -7.151) 7.302 11.286 ( -3.302 -1.907 -2.574) 4.601 11.462 ( -5.184 -2.993 -2.560) 6.511 11.496 ( -4.293 -2.478 -2.308) 5.468 11.750 ( -0.869 -0.502 4.751) 4.856 11.927 ( -2.454 -1.417 -2.151) 3.557 12.104 ( 0.844 0.487 2.115) 2.329 12.127 ( 7.322 4.228 0.247) 8.459 12.317 ( -0.848 -0.489 -0.653) 1.177 12.323 ( 1.476 0.852 -3.073) 3.514 12.911 ( -4.130 -2.384 12.998) 13.845 13.252 ( -6.213 -3.587 13.063) 14.904 13.335 ( -7.059 -4.075 -8.883) 12.056 13.572 ( -12.400 -7.159 -1.097) 14.360 13.839 ( -4.154 -2.398 2.042) 5.213 13.901 ( -9.720 -5.612 -0.276) 11.227 14.352 ( 6.684 3.859 2.505) 8.114 14.417 ( 1.123 0.648 1.733) 2.164 14.696 ( 2.710 1.565 2.121) 3.781 14.813 ( 10.061 5.809 2.140) 11.813 14.978 ( -3.755 -2.168 -4.148) 6.000 15.036 ( 5.513 3.183 -3.225) 7.137 15.175 ( 3.139 1.812 0.328) 3.640 15.258 ( 2.058 1.188 -2.431) 3.400 15.474 ( -8.232 -4.753 3.847) 10.254 15.666 ( -1.507 -0.870 -2.812) 3.307 15.823 ( -4.520 -2.610 2.393) 5.742 15.980 ( -4.972 -2.871 -4.948) 7.579 16.395 ( 3.449 1.992 5.448) 6.749 16.547 ( 7.464 4.309 -1.545) 8.756 16.854 ( 19.141 11.051 4.144) 22.487 17.124 ( 24.702 14.262 -5.360) 29.023 18.652 ( -21.079 -12.170 21.107) 32.217 19.090 ( -4.864 -2.808 -1.351) 5.776 19.211 ( 1.761 1.017 2.395) 3.142 19.376 ( 3.298 1.904 -1.567) 4.118 19.530 ( 12.188 7.037 2.459) 14.286 19.898 ( -5.998 -3.463 -10.799) 12.829 20.226 ( -1.408 -0.813 2.582) 3.052 20.323 ( -1.921 -1.109 -1.624) 2.749 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 12.415 7.168 11.897) 18.629 2.346 ( 21.003 12.126 6.030) 24.990 2.621 ( -1.912 -1.104 8.067) 8.363 2.687 ( 13.851 7.997 -5.560) 16.933 2.872 ( 14.287 8.249 -9.504) 19.039 3.002 ( -0.725 -0.419 -5.110) 5.178 3.135 ( -0.632 -0.365 -0.450) 0.857 3.186 ( -5.238 -3.024 -2.690) 6.620 3.240 ( -9.311 -5.376 2.683) 11.081 3.271 ( -9.084 -5.245 -0.328) 10.494 3.322 ( -11.978 -6.916 -1.026) 13.869 3.424 ( -7.262 -4.192 -6.642) 10.697 3.847 ( 22.070 12.742 3.435) 25.715 3.848 ( -2.331 -1.346 6.522) 7.056 4.227 ( -3.907 -2.256 7.982) 9.168 4.558 ( 15.505 8.952 3.291) 18.204 4.634 ( -3.439 -1.985 2.041) 4.464 4.642 ( 19.799 11.431 -1.302) 22.899 4.743 ( -1.680 -0.970 -0.418) 1.984 5.382 ( -5.264 -3.039 -7.560) 9.701 5.438 ( -11.937 -6.892 -5.286) 14.762 5.520 ( -18.420 -10.635 -1.416) 21.317 5.740 ( -25.556 -14.755 0.522) 29.514 5.776 ( -25.659 -14.814 -1.204) 29.653 6.096 ( 3.792 2.189 3.622) 5.683 6.248 ( 5.164 2.982 -2.061) 6.310 6.484 ( -10.830 -6.252 5.111) 13.509 6.626 ( 0.129 0.074 0.008) 0.149 7.013 ( 26.891 15.525 2.703) 31.168 7.151 ( 39.648 22.891 -2.976) 45.878 7.411 ( 8.005 4.622 3.500) 9.884 7.694 ( 2.226 1.285 -6.044) 6.568 8.395 ( -13.380 -7.725 1.750) 15.549 8.509 ( -2.213 -1.278 -5.100) 5.705 8.868 ( 8.569 4.947 2.573) 10.224 8.881 ( 11.374 6.567 1.532) 13.222 8.972 ( 5.590 3.227 0.452) 6.471 9.028 ( 4.869 2.811 2.966) 6.357 9.227 ( 2.282 1.317 7.560) 8.006 9.438 ( -11.496 -6.637 -0.639) 13.289 9.546 ( -1.628 -0.940 0.189) 1.889 9.569 ( -13.433 -7.756 -2.784) 15.759 9.701 ( -2.105 -1.215 6.618) 7.050 9.903 ( -1.399 -0.808 15.261) 15.346 10.019 ( -10.235 -5.909 -4.704) 12.720 10.075 ( -7.842 -4.527 5.613) 10.653 10.331 ( -5.610 -3.239 -5.712) 8.636 10.522 ( -7.457 -4.305 1.035) 8.673 10.756 ( -0.014 -0.008 -17.173) 17.173 10.985 ( -2.148 -1.240 -13.856) 14.076 11.166 ( 1.751 1.011 -4.067) 4.542 11.192 ( -4.294 -2.479 -1.118) 5.083 11.356 ( -3.900 -2.252 -2.532) 5.167 11.426 ( -1.866 -1.078 -2.753) 3.496 11.701 ( -3.002 -1.733 6.160) 7.068 11.891 ( -0.746 -0.431 -2.172) 2.336 12.120 ( 0.751 0.433 4.705) 4.784 12.273 ( 4.162 2.403 -2.227) 5.297 12.316 ( 1.480 0.854 -0.437) 1.764 12.348 ( 0.238 0.138 -3.780) 3.790 12.858 ( -0.419 -0.242 11.008) 11.018 13.167 ( -2.331 -1.346 3.823) 4.676 13.202 ( -4.158 -2.400 -6.170) 7.818 13.332 ( -9.094 -5.250 -1.927) 10.676 13.741 ( -4.675 -2.699 1.689) 5.656 13.764 ( -2.471 -1.427 0.305) 2.870 14.430 ( 0.218 0.126 3.871) 3.880 14.499 ( 6.429 3.712 0.681) 7.455 14.747 ( 1.813 1.046 0.052) 2.094 14.853 ( -5.825 -3.363 -3.235) 7.464 15.019 ( 6.961 4.019 2.270) 8.352 15.173 ( 5.698 3.289 -3.702) 7.549 15.253 ( 3.967 2.291 0.987) 4.686 15.309 ( 0.267 0.154 -1.269) 1.306 15.372 ( 0.568 0.328 4.342) 4.392 15.635 ( -1.685 -0.973 -3.926) 4.382 15.697 ( -6.326 -3.652 1.457) 7.449 15.855 ( -5.450 -3.147 -7.567) 9.842 16.443 ( 1.006 0.581 7.591) 7.679 16.672 ( 3.780 2.183 -2.726) 5.146 17.283 ( 19.600 11.316 8.086) 24.033 17.682 ( 25.657 14.813 -6.868) 30.412 18.181 ( -21.161 -12.217 16.914) 29.717 18.792 ( -21.487 -12.405 -6.897) 25.752 19.240 ( 0.836 0.483 1.714) 1.967 19.353 ( -1.916 -1.106 -2.496) 3.336 19.807 ( 12.265 7.081 1.393) 14.231 19.924 ( 7.134 4.119 -3.340) 8.889 20.224 ( -1.544 -0.891 0.321) 1.811 20.239 ( -5.786 -3.340 -0.323) 6.688 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -0.000 -0.000 11.144) 11.144 2.570 ( 0.000 0.000 9.421) 9.421 2.757 ( -0.000 -0.000 2.390) 2.390 2.809 ( 0.000 0.000 3.199) 3.199 2.950 ( -0.000 -0.000 -2.946) 2.946 3.052 ( 0.000 0.000 -4.471) 4.471 3.060 ( -0.000 -0.000 -6.407) 6.407 3.064 ( 0.000 0.000 -10.898) 10.898 3.096 ( 0.000 0.000 2.518) 2.518 3.187 ( 0.000 0.000 2.176) 2.176 3.275 ( -0.000 -0.000 -6.552) 6.552 3.300 ( 0.000 0.000 -4.399) 4.399 3.797 ( 0.000 0.000 14.209) 14.209 4.185 ( 0.000 0.000 5.684) 5.684 4.289 ( -0.000 -0.000 -6.797) 6.797 4.333 ( 0.000 0.000 -0.221) 0.221 4.655 ( -0.000 -0.000 11.496) 11.496 5.083 ( -0.000 -0.000 -0.633) 0.633 5.129 ( 0.000 0.000 -0.539) 0.539 5.139 ( -0.000 -0.000 0.308) 0.308 5.156 ( 0.000 0.000 -1.563) 1.563 5.272 ( 0.000 0.000 2.892) 2.892 5.360 ( 0.000 0.000 -0.547) 0.547 5.448 ( 0.000 0.000 -14.739) 14.739 6.169 ( 0.000 0.000 3.671) 3.671 6.316 ( 0.000 0.000 -1.778) 1.778 6.337 ( 0.000 0.000 6.663) 6.663 6.603 ( 0.000 0.000 -3.226) 3.226 7.181 ( 0.000 0.000 9.501) 9.501 7.686 ( 0.000 0.000 -9.619) 9.619 7.885 ( 0.000 0.000 2.882) 2.882 7.994 ( -0.000 -0.000 0.762) 0.762 8.041 ( 0.000 0.000 -2.977) 2.977 8.073 ( -0.000 -0.000 -2.272) 2.272 8.976 ( 0.000 0.000 3.550) 3.550 9.038 ( 0.000 0.000 0.878) 0.878 9.128 ( 0.000 0.000 3.577) 3.577 9.162 ( -0.000 -0.000 -2.077) 2.077 9.196 ( 0.000 0.000 -2.678) 2.678 9.215 ( -0.000 -0.000 2.515) 2.515 9.460 ( 0.000 0.000 0.759) 0.759 9.538 ( 0.000 0.000 6.027) 6.027 9.653 ( 0.000 0.000 -4.884) 4.884 9.866 ( 0.000 0.000 -4.773) 4.773 9.908 ( 0.000 0.000 18.274) 18.274 9.960 ( 0.000 0.000 7.639) 7.639 10.259 ( 0.000 0.000 -4.557) 4.557 10.437 ( 0.000 0.000 4.112) 4.112 10.759 ( 0.000 0.000 -17.526) 17.526 10.960 ( 0.000 0.000 -14.820) 14.820 11.139 ( 0.000 0.000 -0.869) 0.869 11.196 ( 0.000 0.000 -2.894) 2.894 11.308 ( 0.000 0.000 -1.545) 1.545 11.407 ( 0.000 0.000 -2.594) 2.594 11.658 ( 0.000 0.000 7.502) 7.502 11.884 ( 0.000 0.000 -2.475) 2.475 12.132 ( 0.000 0.000 4.976) 4.976 12.305 ( 0.000 0.000 -2.321) 2.321 12.345 ( 0.000 0.000 -2.859) 2.859 12.353 ( 0.000 0.000 -1.886) 1.886 12.863 ( 0.000 0.000 9.027) 9.027 13.140 ( 0.000 0.000 1.078) 1.078 13.173 ( 0.000 0.000 -3.932) 3.932 13.205 ( 0.000 0.000 -2.336) 2.336 13.691 ( 0.000 0.000 2.156) 2.156 13.736 ( 0.000 0.000 -0.224) 0.224 14.432 ( 0.000 0.000 4.625) 4.625 14.599 ( 0.000 0.000 -1.459) 1.459 14.755 ( -0.000 -0.000 -0.189) 0.189 14.769 ( 0.000 0.000 -0.661) 0.661 15.109 ( 0.000 0.000 1.963) 1.963 15.237 ( 0.000 0.000 -3.013) 3.013 15.283 ( 0.000 0.000 0.236) 0.236 15.322 ( 0.000 0.000 -0.881) 0.881 15.430 ( -0.000 -0.000 3.800) 3.800 15.597 ( 0.000 0.000 0.023) 0.023 15.602 ( -0.000 -0.000 -0.285) 0.285 15.787 ( 0.000 0.000 -11.337) 11.337 16.451 ( 0.000 0.000 8.534) 8.534 16.713 ( 0.000 0.000 -3.240) 3.240 17.701 ( 0.000 0.000 12.992) 12.992 17.745 ( 0.000 0.000 11.548) 11.548 18.244 ( 0.000 0.000 -7.496) 7.496 18.261 ( -0.000 -0.000 -8.535) 8.535 19.249 ( 0.000 0.000 1.565) 1.565 19.335 ( 0.000 0.000 -1.642) 1.642 20.022 ( 0.000 0.000 0.247) 0.247 20.052 ( 0.000 0.000 -0.939) 0.939 20.098 ( -0.000 -0.000 1.209) 1.209 20.170 ( -0.000 -0.000 -1.513) 1.513 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 11.769 20.385 17.694) 29.447 1.338 ( 13.027 22.564 18.272) 31.823 2.017 ( 5.863 10.155 -13.564) 17.930 2.081 ( 7.788 13.488 -11.869) 19.582 2.232 ( 18.492 32.030 27.768) 46.249 2.643 ( 0.152 0.264 6.243) 6.251 2.931 ( 0.807 1.397 -4.628) 4.901 3.240 ( 0.160 0.277 -5.630) 5.639 3.376 ( -0.521 -0.903 1.883) 2.152 3.618 ( 4.198 7.271 4.640) 9.593 3.637 ( 1.828 3.167 -8.758) 9.490 3.740 ( 0.832 1.442 0.012) 1.665 3.888 ( -3.730 -6.461 -0.466) 7.475 4.020 ( -1.275 -2.208 -1.290) 2.858 4.048 ( -7.707 -13.348 -5.682) 16.427 4.071 ( -7.601 -13.166 -4.768) 15.933 4.435 ( 8.597 14.890 7.506) 18.760 4.538 ( -0.887 -1.537 11.944) 12.076 4.638 ( 19.483 33.745 -3.519) 39.124 4.740 ( 17.961 31.110 -3.483) 36.091 5.074 ( 2.670 4.625 -9.446) 10.851 5.105 ( 3.780 6.547 -8.824) 11.619 6.073 ( -3.269 -5.663 10.241) 12.150 6.114 ( -2.186 -3.786 9.736) 10.673 6.411 ( -0.243 -0.421 5.184) 5.207 6.797 ( -10.485 -18.160 -11.594) 23.961 7.045 ( -15.248 -26.410 -1.526) 30.534 7.170 ( -13.942 -24.148 -6.196) 28.564 7.303 ( -10.288 -17.819 0.608) 20.584 7.420 ( -12.399 -21.476 0.624) 24.806 7.634 ( -1.656 -2.869 5.940) 6.802 7.794 ( -6.236 -10.801 1.266) 12.536 8.120 ( 4.002 6.932 -0.536) 8.023 8.259 ( 3.206 5.553 -1.513) 6.588 8.299 ( 3.550 6.149 1.667) 7.294 8.515 ( 5.685 9.847 -9.049) 14.532 8.681 ( 2.382 4.126 0.164) 4.767 8.763 ( 3.764 6.520 -1.957) 7.779 8.885 ( 5.536 9.589 6.604) 12.893 9.463 ( 1.732 3.000 26.236) 26.464 9.757 ( 2.094 3.627 8.134) 9.150 9.827 ( 6.959 12.053 -18.072) 22.810 10.279 ( -5.419 -9.386 -2.252) 11.070 10.315 ( -5.347 -9.260 -1.961) 10.871 10.318 ( -5.642 -9.773 -4.962) 12.327 10.472 ( -3.246 -5.622 -0.236) 6.496 10.732 ( -0.572 -0.991 -15.288) 15.331 10.786 ( 0.757 1.312 -12.410) 12.503 10.980 ( -2.692 -4.663 0.699) 5.430 11.158 ( -2.747 -4.759 3.357) 6.439 11.225 ( -5.709 -9.888 -18.290) 21.561 11.362 ( -1.448 -2.507 -4.432) 5.294 11.577 ( 2.979 5.160 -1.061) 6.052 11.634 ( 1.938 3.357 -3.718) 5.371 11.678 ( -1.054 -1.825 5.254) 5.661 11.835 ( -1.227 -2.125 -1.586) 2.922 12.107 ( -2.888 -5.002 1.806) 6.052 12.190 ( -1.679 -2.909 -1.788) 3.805 12.289 ( -1.107 -1.917 0.992) 2.425 12.328 ( -0.293 -0.508 -0.395) 0.707 13.016 ( -1.178 -2.040 12.251) 12.475 13.515 ( -2.931 -5.077 -8.644) 10.444 13.623 ( -12.313 -21.327 27.346) 36.801 13.931 ( -2.603 -4.509 4.290) 6.747 13.993 ( -8.834 -15.300 -1.138) 17.704 14.164 ( -6.352 -11.002 -4.582) 13.505 14.267 ( 1.496 2.591 10.338) 10.762 14.377 ( 1.252 2.168 4.506) 5.155 14.523 ( 5.110 8.851 1.885) 10.393 14.609 ( 1.279 2.216 -4.254) 4.964 14.940 ( -1.249 -2.164 -1.551) 2.940 15.086 ( -0.639 -1.108 -3.801) 4.011 15.103 ( -0.992 -1.719 2.194) 2.959 15.235 ( -0.194 -0.335 -2.947) 2.973 15.700 ( -4.334 -7.507 7.356) 11.369 15.856 ( -7.493 -12.978 -0.457) 14.992 15.859 ( 2.846 4.929 3.015) 6.441 16.019 ( 3.139 5.436 -3.788) 7.332 16.271 ( 9.211 15.953 -0.522) 18.428 16.300 ( 2.922 5.060 5.276) 7.873 16.336 ( 8.172 14.155 -3.550) 16.725 16.515 ( 6.664 11.542 -3.466) 13.771 19.086 ( -1.859 -3.220 5.030) 6.255 19.105 ( 1.876 3.249 0.658) 3.808 19.148 ( 3.372 5.840 0.524) 6.764 19.170 ( 3.575 6.192 -0.302) 7.156 19.317 ( -2.643 -4.578 19.650) 20.349 19.754 ( 8.285 14.351 -2.145) 16.709 20.388 ( -3.754 -6.503 4.979) 9.010 20.654 ( -12.631 -21.878 -4.380) 25.640 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 17.528 16.603 12.071) 26.992 1.777 ( 15.168 18.194 14.698) 27.877 2.252 ( 10.332 9.900 -10.581) 17.797 2.388 ( 12.273 15.018 -9.577) 21.630 2.647 ( 0.054 -0.004 6.759) 6.759 2.830 ( 18.665 22.482 10.777) 31.144 2.965 ( 1.394 1.682 -5.197) 5.637 3.244 ( -0.232 -0.070 -5.708) 5.713 3.389 ( 2.679 3.358 5.042) 6.624 3.571 ( -7.579 -6.188 1.498) 9.898 3.622 ( -3.780 -9.465 1.626) 10.321 3.689 ( -13.314 -11.655 -2.217) 17.833 3.759 ( -8.111 -13.251 -3.653) 15.960 3.836 ( 0.543 0.933 -7.416) 7.494 3.945 ( 11.640 5.872 3.264) 13.440 4.113 ( 7.959 7.025 -2.477) 10.901 4.462 ( -5.878 0.084 11.528) 12.940 4.554 ( 3.965 -1.253 12.187) 12.877 5.050 ( -7.193 3.635 -10.855) 13.520 5.204 ( 8.764 0.370 -12.432) 15.215 5.492 ( 31.909 38.912 1.695) 50.351 5.630 ( 29.690 36.688 -5.054) 47.466 6.014 ( -0.550 -1.344 3.693) 3.969 6.081 ( -1.883 1.524 1.958) 3.115 6.304 ( -9.019 -13.091 -0.988) 15.928 6.376 ( -18.612 -16.899 -3.632) 25.400 6.503 ( -15.824 -23.641 0.114) 28.449 6.638 ( -17.493 -19.774 -3.571) 26.641 6.922 ( -12.754 -18.150 3.494) 22.457 6.978 ( -13.882 -14.847 2.369) 20.463 7.524 ( -5.108 -7.714 4.414) 10.251 7.678 ( -2.138 1.753 -1.902) 3.355 8.282 ( 7.317 6.241 0.455) 9.628 8.402 ( 5.785 9.364 -3.353) 11.506 8.493 ( 10.846 6.143 1.333) 12.536 8.702 ( 5.370 8.936 -6.885) 12.494 8.793 ( 5.223 4.600 1.466) 7.112 8.887 ( 2.282 7.680 0.426) 8.024 9.058 ( 5.489 6.630 11.594) 14.440 9.530 ( 1.868 4.005 18.064) 18.597 9.742 ( -0.608 -4.468 20.806) 21.289 9.860 ( -5.823 -7.860 -8.813) 13.166 10.058 ( -11.783 -6.826 -2.929) 13.928 10.122 ( -7.928 -5.369 -2.269) 9.840 10.205 ( -1.206 -8.673 -7.846) 11.757 10.335 ( -6.054 -6.512 -0.817) 8.929 10.576 ( -12.777 -2.867 -8.371) 15.542 10.753 ( 0.865 -10.365 -10.656) 14.891 10.838 ( -7.211 -5.429 -1.899) 9.224 11.073 ( -2.730 -0.886 -5.076) 5.832 11.142 ( 0.404 -2.154 -17.368) 17.506 11.319 ( -1.266 -1.613 -4.318) 4.780 11.561 ( -7.343 1.469 -0.512) 7.506 11.617 ( -8.777 4.234 -2.044) 9.957 11.707 ( 4.522 -2.450 2.205) 5.596 11.856 ( 8.166 -5.943 -2.897) 10.507 12.049 ( 0.857 -1.234 2.810) 3.187 12.150 ( -4.050 3.163 -1.239) 5.286 12.269 ( 2.865 -3.894 -0.819) 4.903 12.305 ( -0.406 -2.821 -0.628) 2.919 12.943 ( -3.377 -4.072 12.772) 13.824 13.301 ( -7.417 -9.466 16.399) 20.336 13.406 ( -5.523 -4.938 -7.031) 10.214 13.685 ( -10.968 -10.900 -0.920) 15.490 13.843 ( -2.818 -7.174 1.840) 7.924 13.929 ( -5.789 -12.410 -1.335) 13.759 14.344 ( 1.397 9.136 5.952) 10.993 14.468 ( 1.702 3.743 3.938) 5.694 14.637 ( 2.646 5.131 -3.011) 6.511 14.740 ( 8.022 5.574 0.173) 9.770 14.934 ( 1.714 -1.320 -2.113) 3.024 15.064 ( -1.445 2.495 -3.099) 4.233 15.123 ( 3.546 0.026 0.809) 3.637 15.249 ( 0.956 1.642 -3.002) 3.553 15.526 ( -6.359 -9.649 3.856) 12.182 15.668 ( -3.313 -4.966 -1.114) 6.073 15.869 ( -2.751 -1.591 2.315) 3.932 16.009 ( -3.001 -4.105 -3.641) 6.254 16.435 ( 0.325 12.871 4.968) 13.800 16.578 ( 8.340 15.137 0.829) 17.302 16.656 ( 12.517 12.860 -0.282) 17.948 16.863 ( 20.977 12.873 -4.859) 25.087 18.805 ( -14.918 -18.184 21.514) 31.876 19.140 ( -2.112 1.007 -0.589) 2.413 19.246 ( -0.362 7.244 2.259) 7.597 19.321 ( 6.627 5.776 -0.462) 8.803 19.389 ( 10.301 4.182 4.166) 11.872 19.922 ( -0.613 -1.846 -9.611) 9.806 20.266 ( -8.186 -9.711 0.569) 12.713 20.341 ( -1.027 -0.443 -1.800) 2.119 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 19.170 12.405 8.171) 24.252 2.160 ( 13.083 12.641 12.620) 22.141 2.532 ( 12.628 8.245 -7.414) 16.805 2.639 ( -0.875 -0.627 7.684) 7.759 2.747 ( 13.183 13.917 -8.927) 21.146 3.002 ( 0.896 1.279 -5.675) 5.886 3.126 ( 2.549 2.819 -0.261) 3.810 3.218 ( -2.192 -1.937 -4.101) 5.037 3.335 ( -11.026 -10.977 1.409) 15.622 3.364 ( -9.990 -9.825 0.914) 14.042 3.404 ( -8.585 -10.328 -0.664) 13.446 3.489 ( -6.844 -8.710 -4.213) 11.851 3.674 ( 16.118 17.336 6.136) 24.454 3.876 ( -0.017 2.092 0.638) 2.188 4.277 ( 3.858 1.249 6.827) 7.941 4.311 ( 14.381 6.643 4.211) 16.391 4.435 ( 10.513 5.807 0.381) 12.016 4.605 ( 4.376 -1.699 11.416) 12.343 4.892 ( -13.427 -0.014 -10.252) 16.894 5.313 ( 6.569 -3.448 -14.152) 15.978 5.631 ( -21.497 -17.366 1.296) 27.666 5.701 ( -18.536 -16.534 -0.624) 24.847 5.897 ( -16.214 -24.131 0.158) 29.073 5.935 ( -16.751 -23.375 -1.455) 28.794 6.057 ( 0.780 -0.666 4.019) 4.147 6.223 ( 5.722 8.715 -2.075) 10.630 6.557 ( -6.787 -7.732 5.509) 11.671 6.656 ( 8.397 15.672 1.789) 17.870 6.772 ( 24.352 29.728 -2.017) 38.482 6.876 ( 19.249 19.248 -3.454) 27.440 7.401 ( -1.889 -1.549 5.250) 5.790 7.693 ( 0.398 2.895 -5.458) 6.191 8.453 ( 4.570 3.344 -0.227) 5.668 8.562 ( 0.033 7.277 -4.339) 8.473 8.741 ( 10.953 6.128 1.711) 12.666 8.828 ( 2.868 6.806 2.876) 7.926 8.923 ( 4.948 5.471 0.743) 7.414 9.012 ( 4.030 8.310 2.522) 9.573 9.191 ( 4.377 3.318 9.501) 10.974 9.540 ( -5.466 -5.776 2.733) 8.409 9.609 ( -9.487 -6.085 0.701) 11.293 9.693 ( -1.600 -3.888 9.779) 10.645 9.766 ( -14.879 -4.651 -2.403) 15.773 9.936 ( -6.176 -3.745 9.103) 11.621 10.057 ( -4.667 -10.948 -2.364) 12.134 10.145 ( -8.127 -8.458 0.854) 11.761 10.367 ( -6.721 -6.924 -6.109) 11.421 10.655 ( -7.884 -1.395 -1.878) 8.224 10.707 ( 1.315 -6.195 -14.750) 16.052 11.030 ( -2.850 1.152 -9.226) 9.724 11.153 ( 1.552 1.018 -8.626) 8.823 11.266 ( -4.679 -0.646 -2.727) 5.454 11.435 ( -7.080 -0.387 -1.173) 7.187 11.501 ( -6.744 2.441 -2.224) 7.509 11.729 ( -0.936 -0.557 2.779) 2.985 11.898 ( 1.279 -1.338 -3.165) 3.667 12.101 ( 2.983 -2.732 2.596) 4.807 12.136 ( 5.224 -2.233 2.415) 6.173 12.266 ( 1.341 -4.786 -1.180) 5.109 12.306 ( 3.383 -2.576 -3.894) 5.765 12.866 ( -1.507 -1.741 12.331) 12.545 13.155 ( -2.341 -5.782 5.649) 8.416 13.263 ( -5.535 -4.415 -5.201) 8.785 13.433 ( -9.629 -6.602 -2.191) 11.879 13.681 ( -2.110 -13.104 2.509) 13.508 13.794 ( -2.013 -5.260 -1.609) 5.857 14.466 ( 2.382 7.753 3.488) 8.829 14.500 ( -1.698 5.887 2.608) 6.659 14.727 ( 3.050 2.710 -0.743) 4.147 14.873 ( 0.950 -2.662 -4.246) 5.100 14.968 ( 3.990 5.284 2.220) 6.984 15.120 ( 4.237 4.140 -3.447) 6.854 15.204 ( 4.403 1.942 1.271) 4.978 15.293 ( 1.602 2.217 -1.927) 3.346 15.367 ( -2.669 -5.481 4.344) 7.485 15.609 ( 0.561 -4.499 -4.274) 6.230 15.768 ( -5.664 -3.657 1.371) 6.880 15.886 ( -4.849 -6.827 -4.003) 9.282 16.526 ( -3.598 11.926 6.789) 14.186 16.777 ( -2.186 17.968 -3.200) 18.382 17.039 ( 20.253 7.945 6.081) 22.589 17.379 ( 25.830 11.913 -6.232) 29.119 18.353 ( -17.275 -18.378 19.030) 31.596 18.966 ( -14.328 -12.569 -5.455) 19.825 19.291 ( -2.310 7.172 1.987) 7.793 19.418 ( -2.097 4.592 -2.310) 5.552 19.641 ( 13.855 4.408 1.982) 14.673 19.840 ( 4.057 -1.229 -6.260) 7.560 20.212 ( 0.001 -2.057 1.970) 2.848 20.296 ( -3.464 -1.956 -1.450) 4.235 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 6.575 5.925 11.218) 14.289 2.550 ( 18.848 8.459 5.300) 21.328 2.597 ( -1.868 -0.620 8.966) 9.179 2.820 ( 13.147 5.605 -4.907) 15.111 2.932 ( -10.872 -8.777 0.371) 13.978 3.020 ( 4.947 4.370 -10.098) 12.064 3.079 ( -2.981 -4.792 -2.002) 5.988 3.092 ( -3.760 -4.894 -2.069) 6.509 3.134 ( -7.366 -6.372 -2.160) 9.976 3.190 ( -1.622 -2.346 2.068) 3.523 3.240 ( 1.638 1.091 -3.883) 4.353 3.362 ( -4.405 -1.790 -6.857) 8.345 3.838 ( -3.691 0.987 12.527) 13.096 4.147 ( 14.088 15.108 0.658) 20.668 4.210 ( -0.061 2.832 5.376) 6.077 4.549 ( -11.212 -3.510 0.703) 11.770 4.623 ( -2.224 -1.690 3.167) 4.224 4.792 ( 25.012 5.994 0.385) 25.723 4.854 ( 21.056 6.703 0.000) 22.097 5.211 ( -9.963 -10.001 2.031) 14.262 5.292 ( -12.688 -15.505 -1.589) 20.097 5.327 ( -8.223 -14.787 -5.829) 17.896 5.398 ( -11.533 -17.893 -2.350) 21.417 5.416 ( -7.454 -13.746 -5.733) 16.655 6.118 ( 4.301 0.448 5.447) 6.955 6.343 ( -2.102 -0.963 3.720) 4.379 6.366 ( -1.857 2.233 0.254) 2.915 6.660 ( -4.489 2.843 -3.895) 6.588 7.191 ( 0.966 2.957 8.897) 9.425 7.643 ( 14.524 15.158 -7.379) 22.252 7.753 ( 22.459 28.758 -0.977) 36.501 7.787 ( 19.063 20.297 -1.544) 27.888 8.287 ( -22.723 -3.054 2.725) 23.089 8.456 ( -23.716 -2.785 -4.981) 24.393 8.936 ( 4.483 1.829 2.404) 5.406 9.007 ( 8.304 4.213 3.307) 9.882 9.033 ( 6.439 5.207 0.165) 8.282 9.145 ( 3.433 7.830 2.143) 8.814 9.214 ( -3.431 -3.164 4.152) 6.247 9.338 ( -7.990 -4.333 -1.965) 9.299 9.488 ( -3.552 0.795 -0.638) 3.695 9.529 ( -1.778 -1.493 2.001) 3.065 9.673 ( -2.801 -1.792 -0.982) 3.467 9.857 ( -3.059 -8.079 1.733) 8.811 9.879 ( -0.436 -4.336 10.599) 11.460 9.957 ( -3.204 -7.278 6.968) 10.573 10.218 ( -1.721 -7.094 -3.769) 8.215 10.538 ( -6.926 4.858 1.762) 8.641 10.700 ( 3.804 -6.102 -16.624) 18.113 11.004 ( -2.737 3.483 -13.971) 14.656 11.159 ( -2.897 -0.503 -0.651) 3.012 11.227 ( 0.791 4.308 -2.970) 5.292 11.343 ( -4.313 0.614 -1.222) 4.525 11.454 ( -2.979 3.587 -2.560) 5.319 11.679 ( -3.069 -0.002 5.655) 6.434 11.896 ( -0.756 0.804 -2.898) 3.101 12.112 ( 1.777 -1.660 4.036) 4.712 12.205 ( 7.785 -10.019 0.911) 12.720 12.265 ( 3.212 -3.708 -1.740) 5.205 12.318 ( 2.276 -4.215 -3.369) 5.857 12.862 ( 0.420 0.894 9.010) 9.064 13.096 ( 0.959 -4.787 1.896) 5.238 13.171 ( -1.031 -1.457 -3.923) 4.310 13.248 ( -6.050 -3.244 -3.055) 7.514 13.570 ( 3.373 -11.857 3.686) 12.867 13.737 ( 0.596 -4.082 -2.665) 4.911 14.495 ( -3.281 5.739 4.116) 7.787 14.603 ( 2.979 6.534 0.190) 7.184 14.779 ( -0.294 1.567 -0.905) 1.833 14.789 ( -4.007 -2.123 -0.972) 4.638 15.105 ( 4.057 4.793 1.760) 6.522 15.226 ( 1.613 -2.663 0.277) 3.126 15.241 ( 1.746 0.833 -2.102) 2.856 15.307 ( 0.729 0.695 -1.046) 1.452 15.401 ( 4.780 2.305 2.731) 5.969 15.586 ( 0.720 -2.745 -1.730) 3.323 15.635 ( -5.109 -3.225 -0.173) 6.044 15.751 ( -1.580 -7.432 -7.404) 10.609 16.555 ( -5.819 11.121 8.393) 15.099 16.866 ( -6.749 16.240 -4.412) 18.132 17.459 ( 21.735 6.895 10.260) 25.004 17.896 ( -14.785 -15.565 13.379) 25.296 17.933 ( 25.097 9.567 -6.677) 27.677 18.489 ( -21.939 -18.866 -8.382) 30.125 19.310 ( -3.321 6.625 1.843) 7.637 19.410 ( -4.384 6.948 -1.912) 8.435 19.902 ( 12.497 2.884 1.337) 12.895 19.989 ( 8.520 2.487 -1.986) 9.095 20.125 ( -4.843 -7.254 1.221) 8.808 20.198 ( -4.560 -3.385 -1.518) 5.879 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 10.534 18.246 9.247) 23.009 2.112 ( 9.251 16.024 13.543) 22.930 2.461 ( 6.766 11.718 -8.530) 15.995 2.642 ( -0.299 -0.518 7.489) 7.513 2.704 ( 9.890 17.130 -9.015) 21.737 3.000 ( 1.032 1.788 -5.810) 6.166 3.116 ( 3.077 5.329 0.105) 6.155 3.227 ( -1.201 -2.079 -4.296) 4.922 3.383 ( -8.161 -14.135 0.496) 16.330 3.389 ( -7.583 -13.134 1.959) 15.292 3.439 ( -7.705 -13.345 -2.070) 15.548 3.489 ( -4.449 -7.707 -1.862) 9.091 3.628 ( 10.820 18.741 6.491) 22.593 3.886 ( 1.664 2.883 -1.747) 3.759 4.145 ( 7.962 13.790 3.125) 16.227 4.265 ( 4.553 7.886 1.064) 9.168 4.471 ( -0.406 -0.703 9.151) 9.187 4.502 ( -0.723 -1.253 11.197) 11.290 5.118 ( -1.335 -2.312 -13.139) 13.408 5.131 ( -1.166 -2.019 -12.226) 12.446 5.748 ( -12.193 -21.118 0.994) 24.405 5.791 ( -11.339 -19.639 0.569) 22.685 5.885 ( -15.696 -27.187 -0.431) 31.396 5.948 ( -15.954 -27.633 -1.830) 31.960 6.050 ( -1.297 -2.247 4.214) 4.949 6.215 ( 7.422 12.855 -1.559) 14.926 6.592 ( -8.498 -14.719 6.742) 18.284 6.617 ( 21.985 38.080 0.672) 43.976 6.746 ( 23.879 41.360 -3.840) 47.912 6.824 ( -1.988 -3.442 -2.412) 4.650 7.409 ( -1.853 -3.210 5.580) 6.699 7.712 ( 0.958 1.659 -5.791) 6.100 8.421 ( 4.404 7.628 1.411) 8.920 8.587 ( 5.584 9.672 -4.780) 12.148 8.666 ( 6.460 11.188 2.464) 13.152 8.858 ( 4.080 7.067 -4.271) 9.211 8.902 ( 3.637 6.300 3.156) 7.929 9.042 ( 4.672 8.092 1.359) 9.443 9.160 ( 2.259 3.912 12.399) 13.196 9.584 ( -6.804 -11.784 6.220) 14.962 9.613 ( 2.239 3.878 11.664) 12.494 9.688 ( -4.734 -8.200 2.931) 9.912 9.932 ( -5.288 -9.159 2.486) 10.864 9.932 ( -5.713 -9.895 -0.116) 11.426 10.064 ( -5.741 -9.944 -6.456) 13.173 10.164 ( -6.249 -10.824 -0.220) 12.501 10.433 ( -5.652 -9.789 -3.569) 11.854 10.590 ( -3.381 -5.856 -15.382) 16.803 10.746 ( -2.226 -3.856 -1.324) 4.645 11.070 ( 0.812 1.406 4.920) 5.181 11.141 ( 0.247 0.427 -22.241) 22.247 11.290 ( -0.711 -1.231 -4.157) 4.393 11.541 ( -2.731 -4.730 2.845) 6.159 11.663 ( -3.368 -5.833 -2.127) 7.063 11.696 ( 1.617 2.801 -3.244) 4.581 11.772 ( 1.847 3.199 -2.751) 4.606 12.040 ( 0.177 0.306 4.069) 4.085 12.146 ( -3.174 -5.498 2.703) 6.900 12.224 ( 0.585 1.014 -5.196) 5.326 12.230 ( -2.607 -4.516 -0.636) 5.253 12.871 ( -1.458 -2.526 12.818) 13.145 13.150 ( -3.659 -6.338 8.010) 10.850 13.288 ( -4.122 -7.140 -5.213) 9.755 13.495 ( -4.981 -8.627 -2.470) 10.264 13.621 ( -7.500 -12.991 2.653) 15.234 13.772 ( -3.798 -6.578 -3.025) 8.176 14.507 ( 4.092 7.087 6.336) 10.350 14.540 ( 2.463 4.266 3.596) 6.099 14.727 ( 2.013 3.486 -3.591) 5.394 14.820 ( 1.470 2.545 -5.903) 6.594 14.966 ( 2.734 4.736 2.453) 5.993 15.111 ( 1.494 2.588 -3.619) 4.693 15.167 ( 2.792 4.837 2.359) 6.063 15.295 ( 1.732 3.000 -2.556) 4.305 15.362 ( -4.085 -7.075 4.178) 9.176 15.575 ( -2.391 -4.142 -3.757) 6.082 15.798 ( -3.154 -5.463 1.491) 6.482 15.895 ( -4.253 -7.366 -2.391) 8.835 16.743 ( 7.342 12.716 7.766) 16.611 16.765 ( 6.767 11.721 4.850) 14.377 17.015 ( 10.064 17.432 -4.365) 20.597 17.111 ( 9.651 16.716 -6.350) 20.319 18.407 ( -12.904 -22.350 19.920) 32.602 19.027 ( -8.595 -14.887 -5.293) 17.986 19.416 ( 4.309 7.463 1.061) 8.683 19.465 ( 4.916 8.515 -0.756) 9.861 19.474 ( 4.130 7.153 3.494) 8.968 19.794 ( -2.780 -4.816 -8.757) 10.373 20.201 ( -0.847 -1.468 2.755) 3.235 20.315 ( -1.554 -2.692 -1.948) 3.668 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 12.167 11.926 7.347) 18.554 2.373 ( 8.800 9.365 11.498) 17.244 2.619 ( -1.201 -1.008 8.520) 8.663 2.693 ( 8.971 8.112 -6.129) 13.559 2.982 ( 3.378 5.406 -9.551) 11.483 2.999 ( -2.231 -2.392 -3.614) 4.875 3.074 ( -4.512 -8.360 0.829) 9.536 3.106 ( -6.269 -10.006 -1.665) 11.924 3.173 ( -2.357 -2.364 -0.410) 3.363 3.194 ( -2.294 -3.519 1.048) 4.329 3.238 ( -3.698 -6.012 -4.456) 8.347 3.390 ( -1.462 -1.789 -5.483) 5.950 3.899 ( -0.142 3.376 8.079) 8.757 4.096 ( 13.733 22.009 0.101) 25.942 4.262 ( -4.382 -2.220 11.299) 12.321 4.471 ( 12.551 7.688 3.734) 15.185 4.496 ( 6.776 0.558 7.208) 9.908 4.607 ( 11.891 4.948 0.433) 12.887 4.907 ( -17.065 1.158 -10.768) 20.211 5.177 ( 7.310 -10.709 -13.088) 18.424 5.289 ( -13.802 -17.548 1.450) 22.373 5.344 ( -13.666 -19.514 -0.235) 23.824 5.392 ( -12.585 -25.068 0.476) 28.054 5.423 ( -14.463 -25.622 -0.478) 29.426 6.070 ( 2.584 1.844 7.225) 7.891 6.363 ( -5.412 -8.095 8.637) 13.016 6.406 ( 4.011 9.258 -4.929) 11.229 6.763 ( -4.216 0.512 -5.791) 7.181 7.190 ( 4.221 6.058 8.873) 11.543 7.568 ( 19.736 30.376 -3.319) 36.377 7.671 ( 23.750 37.268 -2.074) 44.241 7.767 ( 5.794 10.739 -4.519) 13.012 8.519 ( -3.055 3.676 2.655) 5.467 8.713 ( -4.257 7.942 -6.059) 10.858 8.869 ( 7.526 5.804 0.494) 9.516 8.956 ( 1.857 3.754 1.503) 4.450 9.032 ( 2.544 6.651 3.961) 8.148 9.175 ( 1.159 7.007 3.863) 8.084 9.220 ( 1.199 0.853 5.875) 6.057 9.365 ( -2.716 -6.796 2.435) 7.713 9.527 ( -4.856 -5.471 -1.804) 7.534 9.641 ( -6.842 -2.546 2.438) 7.697 9.703 ( -5.932 -2.921 -0.063) 6.613 9.807 ( -1.671 -11.977 1.453) 12.180 9.862 ( -4.468 -6.022 7.308) 10.471 9.940 ( -6.227 -11.817 3.920) 13.921 10.239 ( -8.794 -5.591 -5.744) 11.899 10.521 ( 5.283 -12.151 -13.672) 19.039 10.695 ( -4.266 4.265 0.510) 6.054 11.096 ( -2.677 5.122 -8.483) 10.265 11.174 ( 2.383 0.365 -7.162) 7.557 11.249 ( -1.883 -1.582 -3.007) 3.885 11.427 ( -5.123 -0.604 1.345) 5.331 11.554 ( -4.396 2.638 -2.212) 5.584 11.750 ( -0.570 1.070 -0.342) 1.260 11.857 ( 4.880 -1.279 -1.569) 5.283 12.020 ( -0.861 -3.241 4.213) 5.385 12.073 ( 1.350 -4.796 2.943) 5.786 12.154 ( 1.603 -6.187 -0.876) 6.451 12.229 ( 1.784 -5.215 -3.631) 6.600 12.869 ( 0.919 2.500 8.657) 9.057 13.055 ( -1.815 -4.624 4.463) 6.678 13.173 ( -1.921 -3.177 -4.052) 5.495 13.334 ( -7.584 -4.088 -3.623) 9.346 13.416 ( -1.124 -13.602 3.587) 14.112 13.653 ( -0.332 -9.637 -4.770) 10.758 14.599 ( -1.156 5.094 3.942) 6.544 14.627 ( 2.570 7.436 3.289) 8.527 14.792 ( 1.553 3.297 -2.413) 4.371 14.820 ( -1.553 -1.774 -2.221) 3.239 15.069 ( 3.178 2.611 1.443) 4.359 15.180 ( 3.784 2.258 -2.027) 4.851 15.246 ( -1.399 2.773 1.369) 3.394 15.312 ( 4.395 2.062 1.820) 5.185 15.352 ( 1.026 3.091 -1.260) 3.492 15.521 ( 1.341 -4.285 -4.868) 6.623 15.676 ( -4.538 -5.797 0.391) 7.372 15.738 ( -5.306 -8.286 -2.230) 10.089 16.820 ( -8.223 17.814 8.281) 21.296 17.128 ( 16.089 8.085 6.765) 19.236 17.202 ( -1.890 18.786 -3.817) 19.263 17.568 ( 26.393 7.695 -7.302) 28.445 17.974 ( -14.041 -20.746 15.974) 29.710 18.613 ( -16.891 -22.641 -8.797) 29.586 19.473 ( -5.301 11.356 2.063) 12.701 19.575 ( -3.414 10.852 -1.677) 11.499 19.699 ( 14.065 1.811 2.188) 14.349 19.845 ( 9.444 1.023 -3.484) 10.118 20.125 ( -3.775 -6.972 2.074) 8.195 20.231 ( -4.084 -5.219 -1.997) 6.922 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -1.246 2.158 10.538) 10.829 2.577 ( 0.151 -0.261 9.517) 9.522 2.675 ( 1.350 -2.339 4.464) 5.217 2.745 ( 0.735 -1.273 5.152) 5.358 2.882 ( 0.726 -1.257 -4.273) 4.513 2.970 ( 0.910 -1.577 -5.192) 5.502 2.970 ( 3.601 -6.238 3.533) 8.022 3.045 ( 0.989 -1.714 -7.860) 8.105 3.126 ( -1.485 2.573 -8.818) 9.305 3.172 ( 0.232 -0.401 3.216) 3.250 3.243 ( 1.176 -2.037 -10.064) 10.335 3.381 ( -1.560 2.702 -5.878) 6.655 3.903 ( -3.240 5.612 16.074) 17.331 4.184 ( 0.477 -0.826 10.806) 10.848 4.464 ( 1.029 -1.783 9.744) 9.959 4.523 ( -5.647 9.781 -9.913) 15.027 4.606 ( -3.201 5.545 -3.249) 7.180 4.876 ( 4.672 -8.093 0.757) 9.375 4.911 ( 2.713 -4.699 -0.343) 5.437 4.928 ( 4.248 -7.358 -1.244) 8.587 4.962 ( 3.422 -5.927 0.839) 6.895 5.089 ( 3.750 -6.495 2.359) 7.862 5.164 ( 5.057 -8.759 -0.551) 10.130 5.222 ( 6.784 -11.751 -12.437) 18.406 6.123 ( -0.068 0.118 8.431) 8.432 6.256 ( 1.861 -3.223 9.932) 10.606 6.510 ( -4.061 7.035 -6.059) 10.134 6.711 ( -1.187 2.055 -6.994) 7.386 7.213 ( -0.190 0.329 9.757) 9.765 7.723 ( -0.606 1.049 -9.805) 9.879 8.241 ( -6.630 11.483 3.670) 13.758 8.276 ( -7.708 13.350 2.824) 15.672 8.427 ( -9.676 16.759 -4.237) 19.810 8.463 ( -9.926 17.193 -4.607) 20.381 8.932 ( 2.070 -3.585 3.253) 5.264 8.986 ( 2.682 -4.645 0.255) 5.370 9.136 ( -0.728 1.261 2.775) 3.134 9.157 ( -1.466 2.539 3.944) 4.914 9.261 ( -1.878 3.252 4.313) 5.719 9.357 ( -3.076 5.327 -3.530) 7.092 9.492 ( 0.967 -1.675 2.002) 2.783 9.541 ( -1.205 2.087 -1.923) 3.083 9.623 ( 1.957 -3.390 -2.735) 4.775 9.665 ( 5.433 -9.411 -1.703) 10.999 9.815 ( 1.677 -2.904 12.945) 13.373 9.835 ( 2.604 -4.510 6.868) 8.619 10.114 ( 1.327 -2.299 -3.914) 4.730 10.511 ( 7.795 -13.501 -13.566) 20.666 10.680 ( -5.499 9.525 1.454) 11.094 11.099 ( -3.242 5.615 -13.966) 15.397 11.142 ( 1.387 -2.403 -0.079) 2.775 11.279 ( 0.415 -0.719 -5.353) 5.417 11.385 ( -2.322 4.022 1.702) 4.946 11.540 ( -2.833 4.906 -2.394) 6.151 11.720 ( -2.221 3.847 3.385) 5.585 11.893 ( 2.028 -3.513 -1.416) 4.297 12.006 ( 2.687 -4.654 3.753) 6.554 12.051 ( 2.913 -5.046 2.858) 6.490 12.165 ( 3.897 -6.750 0.122) 7.795 12.203 ( 3.772 -6.534 -4.116) 8.594 12.905 ( -2.075 3.595 7.079) 8.206 13.005 ( 2.161 -3.744 2.691) 5.092 13.192 ( -1.751 3.033 -4.281) 5.530 13.200 ( 0.463 -0.802 -3.589) 3.706 13.334 ( 6.743 -11.680 4.291) 14.153 13.602 ( 5.478 -9.489 -5.278) 12.161 14.611 ( -3.189 5.524 3.843) 7.447 14.731 ( -3.361 5.822 -0.212) 6.726 14.745 ( 0.475 -0.822 1.565) 1.830 14.828 ( -1.213 2.100 -1.520) 2.862 15.099 ( 3.421 -5.926 2.434) 7.262 15.222 ( -3.176 5.501 1.481) 6.523 15.284 ( 0.443 -0.766 -3.648) 3.754 15.328 ( -2.590 4.486 -2.548) 5.773 15.426 ( 0.609 -1.055 1.701) 2.092 15.549 ( 1.210 -2.097 0.144) 2.425 15.582 ( 0.951 -1.647 -0.923) 2.114 15.604 ( 3.589 -6.216 -5.600) 9.104 16.835 ( -9.889 17.128 9.078) 21.761 17.232 ( -12.117 20.988 -6.193) 25.014 17.532 ( 4.520 -7.830 13.062) 15.886 17.569 ( 4.753 -8.232 11.095) 14.610 18.069 ( 4.972 -8.611 -7.925) 12.715 18.115 ( 4.403 -7.625 -9.309) 12.814 19.482 ( -6.321 10.948 2.204) 12.832 19.593 ( -6.528 11.308 -1.946) 13.201 19.907 ( 2.805 -4.859 1.533) 5.816 19.976 ( 2.956 -5.119 2.644) 6.475 19.995 ( 2.157 -3.736 -1.720) 4.644 20.120 ( 1.766 -3.059 -2.798) 4.506 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 2.730 4.728 10.844) 12.140 2.553 ( 2.877 4.983 7.044) 9.095 2.610 ( 2.343 4.058 7.860) 9.150 2.823 ( -4.603 -7.972 3.828) 9.970 2.843 ( 3.486 6.038 -4.456) 8.275 2.869 ( -4.827 -8.360 4.485) 10.644 2.995 ( -2.512 -4.352 -4.882) 7.006 3.010 ( -1.839 -3.185 -6.901) 7.819 3.167 ( -0.226 -0.391 3.816) 3.843 3.174 ( 0.099 0.171 -10.365) 10.367 3.198 ( 0.306 0.531 -10.728) 10.745 3.409 ( 1.297 2.247 -6.167) 6.691 3.986 ( 3.419 5.922 14.673) 16.188 4.165 ( -3.995 -6.920 14.995) 16.991 4.415 ( 1.243 2.153 10.063) 10.365 4.557 ( 10.157 17.593 -7.107) 21.522 4.698 ( 7.451 12.905 0.895) 14.929 4.752 ( 4.990 8.643 -2.397) 10.264 4.905 ( -4.574 -7.923 -10.091) 13.621 4.937 ( -4.224 -7.315 -8.952) 12.308 4.997 ( -6.413 -11.107 1.598) 12.925 4.999 ( -8.515 -14.749 0.765) 17.047 5.033 ( -7.768 -13.454 -0.564) 15.546 5.039 ( -6.770 -11.725 -0.230) 13.541 6.124 ( 2.024 3.506 9.897) 10.693 6.227 ( -3.195 -5.533 10.756) 12.511 6.586 ( 4.638 8.033 -7.381) 11.854 6.730 ( -2.169 -3.757 -7.982) 9.085 7.215 ( -0.009 -0.016 10.031) 10.031 7.731 ( 0.472 0.817 -9.563) 9.609 8.256 ( 16.492 28.565 3.706) 33.192 8.470 ( 20.150 34.901 -4.963) 40.604 8.565 ( -0.783 -1.356 4.015) 4.309 8.807 ( -6.581 -11.399 2.961) 13.492 8.827 ( 0.316 0.547 -8.288) 8.312 8.940 ( -1.663 -2.880 -1.920) 3.840 9.172 ( -0.091 -0.158 5.972) 5.975 9.227 ( 6.193 10.726 4.400) 13.144 9.310 ( -1.565 -2.710 3.908) 5.007 9.341 ( 2.444 4.233 5.403) 7.286 9.435 ( -1.067 -1.849 -0.930) 2.329 9.532 ( -6.187 -10.717 0.019) 12.374 9.595 ( -1.800 -3.118 -3.790) 5.228 9.617 ( -3.677 -6.369 -1.784) 7.568 9.788 ( -1.446 -2.505 7.840) 8.356 9.789 ( -1.104 -1.912 6.306) 6.681 10.158 ( -1.906 -3.301 -6.352) 7.408 10.282 ( -5.288 -9.159 -9.557) 14.254 10.821 ( 4.763 8.249 0.938) 9.572 11.076 ( -5.309 -9.195 -1.351) 10.703 11.185 ( 1.318 2.282 -13.600) 13.853 11.235 ( 0.186 0.323 -6.931) 6.941 11.439 ( 1.162 2.013 2.951) 3.756 11.603 ( 1.247 2.160 -2.749) 3.712 11.731 ( -0.501 -0.867 5.022) 5.121 11.916 ( 1.403 2.430 1.139) 3.028 11.926 ( -1.961 -3.397 4.156) 5.715 12.036 ( -0.039 -0.067 0.581) 0.586 12.049 ( -1.735 -3.005 0.215) 3.476 12.126 ( -2.815 -4.875 -4.062) 6.942 12.947 ( 2.117 3.667 4.031) 5.846 12.990 ( -0.170 -0.295 5.857) 5.867 13.170 ( -5.714 -9.897 5.274) 12.586 13.188 ( 2.099 3.636 -4.880) 6.437 13.294 ( -0.557 -0.964 -5.298) 5.414 13.455 ( -5.342 -9.252 -5.540) 12.034 14.676 ( 1.596 2.765 3.621) 4.827 14.719 ( 0.594 1.029 2.833) 3.072 14.826 ( 1.589 2.752 -0.624) 3.238 14.844 ( 1.031 1.786 -2.716) 3.410 15.019 ( -2.671 -4.626 3.947) 6.642 15.264 ( 2.810 4.867 -3.758) 6.760 15.323 ( 1.667 2.887 0.147) 3.337 15.369 ( 1.582 2.741 1.057) 3.337 15.427 ( 2.116 3.665 -0.741) 4.296 15.456 ( -0.405 -0.701 -4.239) 4.315 15.562 ( -3.345 -5.793 -0.760) 6.733 15.581 ( -4.082 -7.070 -1.396) 8.283 17.178 ( 5.897 10.213 11.189) 16.256 17.189 ( 6.119 10.599 9.640) 15.579 17.574 ( -11.571 -20.042 12.537) 26.320 17.617 ( 7.468 12.935 -6.424) 16.259 17.700 ( 7.842 13.583 -8.811) 17.989 18.150 ( -14.403 -24.947 -9.158) 30.227 19.686 ( 3.753 6.500 1.818) 7.722 19.735 ( 3.402 5.893 2.780) 7.350 19.776 ( 4.224 7.316 -1.548) 8.589 19.874 ( 1.579 2.735 -2.358) 3.942 19.956 ( -5.821 -10.082 2.459) 11.898 20.101 ( -4.198 -7.270 -2.920) 8.888 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.000 0.000 -26.889) 26.889 1.335 ( -0.000 -0.000 -26.889) 26.889 1.335 ( 0.000 0.000 26.889) 26.889 1.335 ( 0.000 0.000 26.889) 26.889 2.610 ( -0.000 0.000 -55.511) 55.511 2.610 ( -0.000 0.000 55.511) 55.511 2.782 ( 0.000 0.000 -7.050) 7.050 2.782 ( 0.000 0.000 7.050) 7.050 3.412 ( 0.000 0.000 -0.206) 0.206 3.412 ( 0.000 0.000 0.206) 0.206 3.567 ( 0.000 0.000 -5.675) 5.675 3.567 ( -0.000 0.000 -5.675) 5.675 3.567 ( 0.000 0.000 5.675) 5.675 3.567 ( 0.000 -0.000 5.675) 5.675 4.244 ( 0.000 0.000 -3.496) 3.496 4.244 ( 0.000 0.000 -3.496) 3.496 4.244 ( 0.000 0.000 3.496) 3.496 4.244 ( 0.000 0.000 3.496) 3.496 4.769 ( -0.000 -0.000 -2.520) 2.520 4.769 ( -0.000 0.000 -2.520) 2.520 4.769 ( 0.000 0.000 2.520) 2.520 4.769 ( 0.000 -0.000 2.520) 2.520 6.633 ( 0.000 0.000 -13.089) 13.089 6.633 ( -0.000 -0.000 13.089) 13.089 6.769 ( 0.000 -0.000 -23.663) 23.663 6.769 ( 0.000 0.000 23.663) 23.663 7.521 ( 0.000 0.000 -0.236) 0.236 7.521 ( 0.000 0.000 -0.236) 0.236 7.521 ( 0.000 0.000 0.236) 0.236 7.521 ( 0.000 -0.000 0.236) 0.236 7.817 ( -0.000 0.000 -11.833) 11.833 7.817 ( -0.000 0.000 11.833) 11.833 8.260 ( -0.000 -0.000 -4.039) 4.039 8.260 ( 0.000 0.000 -4.039) 4.039 8.260 ( 0.000 0.000 4.039) 4.039 8.260 ( 0.000 -0.000 4.039) 4.039 8.621 ( 0.000 0.000 -0.994) 0.994 8.621 ( -0.000 0.000 -0.994) 0.994 8.621 ( 0.000 0.000 0.994) 0.994 8.621 ( -0.000 0.000 0.994) 0.994 10.073 ( 0.000 -0.000 -30.757) 30.757 10.073 ( 0.000 0.000 30.757) 30.757 10.264 ( 0.000 0.000 -18.670) 18.670 10.264 ( 0.000 0.000 18.670) 18.670 10.604 ( 0.000 -0.000 -1.253) 1.253 10.604 ( 0.000 0.000 -1.253) 1.253 10.604 ( -0.000 -0.000 1.253) 1.253 10.604 ( -0.000 0.000 1.253) 1.253 11.258 ( -0.000 0.000 -13.627) 13.627 11.258 ( 0.000 0.000 13.627) 13.627 11.347 ( 0.000 0.000 -3.696) 3.696 11.347 ( 0.000 0.000 -3.696) 3.696 11.347 ( -0.000 0.000 3.696) 3.696 11.347 ( 0.000 0.000 3.696) 3.696 11.792 ( 0.000 -0.000 -4.074) 4.074 11.792 ( 0.000 -0.000 4.074) 4.074 12.322 ( 0.000 0.000 -0.992) 0.992 12.322 ( 0.000 -0.000 -0.992) 0.992 12.322 ( 0.000 -0.000 0.992) 0.992 12.322 ( 0.000 0.000 0.992) 0.992 13.367 ( 0.000 0.000 -15.268) 15.268 13.367 ( 0.000 -0.000 15.268) 15.268 14.207 ( -0.000 0.000 -0.368) 0.368 14.207 ( 0.000 0.000 -0.368) 0.368 14.207 ( -0.000 0.000 0.368) 0.368 14.207 ( 0.000 0.000 0.368) 0.368 14.471 ( 0.000 -0.000 -4.681) 4.681 14.471 ( 0.000 -0.000 -4.681) 4.681 14.471 ( -0.000 0.000 4.681) 4.681 14.471 ( 0.000 0.000 4.681) 4.681 15.278 ( 0.000 0.000 -3.225) 3.225 15.278 ( -0.000 -0.000 3.225) 3.225 15.358 ( 0.000 0.000 -8.110) 8.110 15.358 ( -0.000 0.000 8.110) 8.110 15.642 ( 0.000 0.000 -4.763) 4.763 15.642 ( 0.000 0.000 -4.763) 4.763 15.642 ( -0.000 0.000 4.763) 4.763 15.642 ( 0.000 0.000 4.763) 4.763 16.317 ( 0.000 0.000 -1.044) 1.044 16.317 ( 0.000 -0.000 -1.044) 1.044 16.317 ( 0.000 -0.000 1.044) 1.044 16.317 ( -0.000 0.000 1.044) 1.044 19.036 ( 0.000 0.000 -0.429) 0.429 19.036 ( -0.000 -0.000 -0.429) 0.429 19.036 ( 0.000 0.000 0.429) 0.429 19.036 ( 0.000 -0.000 0.429) 0.429 19.252 ( -0.000 -0.000 -2.541) 2.541 19.252 ( 0.000 -0.000 2.541) 2.541 21.152 ( 0.000 -0.000 -0.184) 0.184 21.152 ( 0.000 -0.000 0.184) 0.184 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 9.915 5.725 -22.470) 25.219 1.451 ( 9.915 5.725 22.470) 25.219 1.492 ( 13.021 7.517 -21.552) 26.278 1.492 ( 13.021 7.517 21.552) 26.278 2.722 ( 9.231 5.329 -44.501) 45.760 2.722 ( 9.231 5.329 44.501) 45.760 2.787 ( 0.484 0.280 -7.241) 7.263 2.787 ( 0.484 0.280 7.241) 7.263 3.407 ( 0.560 0.323 -1.599) 1.725 3.407 ( 0.560 0.323 1.599) 1.725 3.625 ( 5.117 2.954 -4.914) 7.685 3.625 ( 5.117 2.954 4.914) 7.685 3.897 ( 24.481 14.134 -0.139) 28.268 3.897 ( 24.481 14.134 0.139) 28.268 4.140 ( -8.678 -5.010 -3.550) 10.631 4.140 ( -8.678 -5.010 3.550) 10.631 4.171 ( -2.636 -1.522 -2.397) 3.874 4.171 ( -2.636 -1.522 2.397) 3.874 4.789 ( 0.784 0.453 -9.368) 9.412 4.789 ( 0.784 0.453 9.368) 9.412 4.817 ( 3.963 2.288 -10.052) 11.044 4.817 ( 3.963 2.288 10.052) 11.044 6.415 ( -14.267 -8.237 -2.728) 16.698 6.415 ( -14.267 -8.237 2.728) 16.698 6.693 ( -6.244 -3.605 -17.410) 18.844 6.693 ( -6.244 -3.605 17.410) 18.844 7.367 ( -14.242 -8.222 -1.712) 16.534 7.367 ( -14.242 -8.222 1.712) 16.534 7.511 ( -3.513 -2.028 -3.417) 5.304 7.511 ( -3.513 -2.028 3.417) 5.304 7.837 ( -1.814 -1.047 -9.026) 9.266 7.837 ( -1.814 -1.047 9.026) 9.266 8.195 ( -3.776 -2.180 -5.299) 6.862 8.195 ( -3.776 -2.180 5.299) 6.862 8.285 ( 2.425 1.400 -0.645) 2.874 8.285 ( 2.425 1.400 0.645) 2.874 8.648 ( 2.851 1.646 -1.181) 3.498 8.648 ( 2.851 1.646 1.181) 3.498 8.844 ( 18.795 10.851 -10.837) 24.258 8.844 ( 18.795 10.851 10.837) 24.258 10.054 ( -1.794 -1.036 -28.310) 28.386 10.054 ( -1.794 -1.036 28.310) 28.386 10.285 ( 1.302 0.752 -16.238) 16.308 10.285 ( 1.302 0.752 16.238) 16.308 10.511 ( -7.650 -4.417 -4.950) 10.126 10.511 ( -7.650 -4.417 4.950) 10.126 10.571 ( -3.066 -1.770 -2.591) 4.387 10.571 ( -3.066 -1.770 2.591) 4.387 11.141 ( -7.076 -4.085 -8.215) 11.586 11.141 ( -7.076 -4.085 8.215) 11.586 11.309 ( -2.720 -1.570 -3.546) 4.737 11.309 ( -2.720 -1.570 3.546) 4.737 11.477 ( 6.650 3.839 -3.352) 8.378 11.477 ( 6.650 3.839 3.352) 8.378 11.797 ( 0.358 0.207 -3.958) 3.980 11.797 ( 0.358 0.207 3.958) 3.980 12.240 ( -6.400 -3.695 -1.425) 7.527 12.240 ( -6.400 -3.695 1.425) 7.527 12.323 ( 0.026 0.015 -0.309) 0.310 12.323 ( 0.026 0.015 0.309) 0.310 13.340 ( -2.591 -1.496 -14.064) 14.379 13.340 ( -2.591 -1.496 14.064) 14.379 14.113 ( -9.969 -5.755 -6.007) 12.984 14.113 ( -9.969 -5.755 6.007) 12.984 14.204 ( -0.200 -0.116 -2.061) 2.074 14.204 ( -0.200 -0.116 2.061) 2.074 14.374 ( -8.694 -5.020 -1.110) 10.100 14.374 ( -8.694 -5.020 1.110) 10.100 14.507 ( 4.966 2.867 -5.139) 7.700 14.507 ( 4.966 2.867 5.139) 7.700 15.105 ( -11.296 -6.522 -2.262) 13.238 15.105 ( -11.296 -6.522 2.262) 13.238 15.205 ( -3.765 -2.174 -2.880) 5.215 15.205 ( -3.765 -2.174 2.880) 5.215 15.796 ( 9.118 5.264 -3.458) 11.081 15.796 ( 9.118 5.264 3.458) 11.081 15.912 ( 10.788 6.229 -2.503) 12.706 15.912 ( 10.788 6.229 2.503) 12.706 16.141 ( -7.007 -4.045 -1.485) 8.226 16.141 ( -7.007 -4.045 1.485) 8.226 16.333 ( 2.220 1.282 -2.194) 3.374 16.333 ( 2.220 1.282 2.194) 3.374 19.061 ( 2.158 1.246 -0.353) 2.516 19.061 ( 2.158 1.246 0.353) 2.516 19.082 ( 4.284 2.473 -0.264) 4.953 19.082 ( 4.284 2.473 0.264) 4.953 19.461 ( 14.256 8.231 -2.959) 16.725 19.461 ( 14.256 8.231 2.959) 16.725 20.882 ( -21.189 -12.234 -6.626) 25.349 20.882 ( -21.189 -12.234 6.626) 25.349 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 15.311 8.840 -14.757) 23.029 1.738 ( 15.311 8.840 14.757) 23.029 1.853 ( 18.611 10.745 -13.798) 25.538 1.853 ( 18.611 10.745 13.798) 25.538 2.803 ( 0.896 0.517 -7.811) 7.879 2.803 ( 0.896 0.517 7.811) 7.879 2.956 ( 10.204 5.891 -23.439) 26.234 2.956 ( 10.204 5.891 23.439) 26.234 3.455 ( 4.409 2.546 -6.922) 8.593 3.455 ( 4.409 2.546 6.922) 8.593 3.741 ( 0.122 0.071 -0.255) 0.291 3.741 ( 0.122 0.071 0.255) 0.291 3.890 ( -11.246 -6.493 -3.594) 13.474 3.890 ( -11.246 -6.493 3.594) 13.474 3.969 ( -1.407 -0.812 -1.883) 2.487 3.969 ( -1.407 -0.812 1.883) 2.487 4.725 ( 19.051 10.999 -1.191) 22.030 4.725 ( 19.051 10.999 1.191) 22.030 4.789 ( 7.427 4.288 -6.177) 10.569 4.789 ( 7.427 4.288 6.177) 10.569 4.977 ( 19.941 11.513 -9.328) 24.844 4.977 ( 19.941 11.513 9.328) 24.844 6.159 ( -7.965 -4.599 -1.443) 9.310 6.159 ( -7.965 -4.599 1.443) 9.310 6.507 ( -11.064 -6.388 -6.273) 14.233 6.507 ( -11.064 -6.388 6.273) 14.233 6.916 ( -25.053 -14.464 -3.017) 29.085 6.916 ( -25.053 -14.464 3.017) 29.085 7.259 ( -18.188 -10.501 -3.018) 21.217 7.259 ( -18.188 -10.501 3.018) 21.217 7.703 ( -7.457 -4.306 -1.758) 8.789 7.703 ( -7.457 -4.306 1.758) 8.789 8.219 ( 6.053 3.495 -1.766) 7.209 8.219 ( 6.053 3.495 1.766) 7.209 8.429 ( 9.535 5.505 -3.479) 11.547 8.429 ( 9.535 5.505 3.479) 11.547 8.751 ( 6.265 3.617 -1.246) 7.341 8.751 ( 6.265 3.617 1.246) 7.341 9.261 ( 15.528 8.965 -23.139) 29.273 9.261 ( 15.528 8.965 23.139) 29.273 9.981 ( -5.324 -3.074 -21.872) 22.719 9.981 ( -5.324 -3.074 21.872) 22.719 10.226 ( -9.099 -5.254 -2.710) 10.851 10.226 ( -9.099 -5.254 2.710) 10.851 10.373 ( -2.261 -1.306 -21.773) 21.929 10.373 ( -2.261 -1.306 21.773) 21.929 10.475 ( -4.768 -2.753 -8.489) 10.118 10.475 ( -4.768 -2.753 8.489) 10.118 10.946 ( -10.437 -6.026 -2.143) 12.240 10.946 ( -10.437 -6.026 2.143) 12.240 11.255 ( -2.068 -1.194 -3.884) 4.560 11.255 ( -2.068 -1.194 3.884) 4.560 11.541 ( -1.768 -1.021 -0.352) 2.072 11.541 ( -1.768 -1.021 0.352) 2.072 11.838 ( 3.373 1.947 -4.122) 5.671 11.838 ( 3.373 1.947 4.122) 5.671 12.106 ( -3.983 -2.300 -0.117) 4.601 12.106 ( -3.983 -2.300 0.117) 4.601 12.319 ( -0.485 -0.280 -0.625) 0.839 12.319 ( -0.485 -0.280 0.625) 0.839 13.252 ( -5.117 -2.954 -12.084) 13.451 13.252 ( -5.117 -2.954 12.084) 13.451 13.803 ( -15.963 -9.217 -7.088) 19.749 13.803 ( -15.963 -9.217 7.088) 19.749 14.071 ( -9.875 -5.702 -5.250) 12.554 14.071 ( -9.875 -5.702 5.250) 12.554 14.315 ( 3.276 1.891 -4.727) 6.054 14.315 ( 3.276 1.891 4.727) 6.054 14.664 ( 8.023 4.632 -2.739) 9.661 14.664 ( 8.023 4.632 2.739) 9.661 14.953 ( -3.512 -2.027 -3.980) 5.682 14.953 ( -3.512 -2.027 3.980) 5.682 15.164 ( 0.191 0.110 -2.995) 3.003 15.164 ( 0.191 0.110 2.995) 3.003 15.751 ( -9.948 -5.744 -0.526) 11.499 15.751 ( -9.948 -5.744 0.526) 11.499 15.946 ( 0.674 0.389 -4.035) 4.110 15.946 ( 0.674 0.389 4.035) 4.110 16.332 ( 9.609 5.548 -0.512) 11.108 16.332 ( 9.609 5.548 0.512) 11.108 16.518 ( 17.341 10.012 -5.085) 20.660 16.518 ( 17.341 10.012 5.085) 20.660 19.104 ( 0.853 0.493 -0.406) 1.066 19.104 ( 0.853 0.493 0.406) 1.066 19.218 ( 7.243 4.182 -0.583) 8.383 19.218 ( 7.243 4.182 0.583) 8.383 19.677 ( 1.704 0.984 -13.315) 13.460 19.677 ( 1.704 0.984 13.315) 13.460 20.420 ( -15.416 -8.901 -4.604) 18.387 20.420 ( -15.416 -8.901 4.604) 18.387 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 17.383 10.036 -9.277) 22.112 2.104 ( 17.383 10.036 9.277) 22.112 2.269 ( 18.096 10.448 -11.099) 23.660 2.269 ( 18.096 10.448 11.099) 23.660 2.824 ( 0.870 0.503 -8.825) 8.882 2.824 ( 0.870 0.503 8.825) 8.882 3.112 ( 3.691 2.131 -6.196) 7.520 3.112 ( 3.691 2.131 6.196) 7.520 3.512 ( -9.626 -5.558 -0.492) 11.126 3.512 ( -9.626 -5.558 0.492) 11.126 3.607 ( -10.403 -6.006 -3.349) 12.471 3.607 ( -10.403 -6.006 3.349) 12.471 3.667 ( 5.299 3.059 -9.381) 11.200 3.667 ( 5.299 3.059 9.381) 11.200 4.189 ( 16.036 9.258 -2.559) 18.692 4.189 ( 16.036 9.258 2.559) 18.692 4.652 ( -7.099 -4.098 -14.193) 16.390 4.652 ( -7.099 -4.098 14.193) 16.390 4.956 ( 3.671 2.119 -18.230) 18.716 4.956 ( 3.671 2.119 18.230) 18.716 5.824 ( 24.688 14.254 -1.705) 28.559 5.824 ( 24.688 14.254 1.705) 28.559 5.999 ( -4.704 -2.716 -0.037) 5.432 5.999 ( -4.704 -2.716 0.037) 5.432 6.215 ( -10.110 -5.837 -0.467) 11.684 6.215 ( -10.110 -5.837 0.467) 11.684 6.428 ( -10.458 -6.038 -3.447) 12.558 6.428 ( -10.458 -6.038 3.447) 12.558 6.859 ( -14.646 -8.456 -0.792) 16.930 6.859 ( -14.646 -8.456 0.792) 16.930 7.574 ( -3.996 -2.307 -4.723) 6.603 7.574 ( -3.996 -2.307 4.723) 6.603 8.389 ( 7.570 4.370 -1.527) 8.873 8.389 ( 7.570 4.370 1.527) 8.873 8.660 ( 10.710 6.183 -2.053) 12.536 8.660 ( 10.710 6.183 2.053) 12.536 8.907 ( 7.194 4.153 -0.151) 8.308 8.907 ( 7.194 4.153 0.151) 8.308 9.445 ( 0.668 0.385 -19.386) 19.402 9.445 ( 0.668 0.385 19.386) 19.402 9.790 ( -11.833 -6.832 -9.755) 16.788 9.790 ( -11.833 -6.832 9.755) 16.788 10.030 ( -6.894 -3.980 -10.597) 13.254 10.030 ( -6.894 -3.980 10.597) 13.254 10.289 ( -5.003 -2.889 -9.140) 10.813 10.289 ( -5.003 -2.889 9.140) 10.813 10.407 ( -2.629 -1.518 -20.553) 20.776 10.407 ( -2.629 -1.518 20.553) 20.776 10.728 ( -7.625 -4.402 -3.709) 9.553 10.728 ( -7.625 -4.402 3.709) 9.553 11.212 ( -1.909 -1.102 -4.301) 4.833 11.212 ( -1.909 -1.102 4.301) 4.833 11.452 ( -4.963 -2.865 -1.244) 5.864 11.452 ( -4.963 -2.865 1.244) 5.864 11.857 ( -1.638 -0.946 -4.519) 4.899 11.857 ( -1.638 -0.946 4.519) 4.899 12.128 ( 4.586 2.648 -0.385) 5.309 12.128 ( 4.586 2.648 0.385) 5.309 12.304 ( -0.513 -0.296 -0.330) 0.678 12.304 ( -0.513 -0.296 0.330) 0.678 13.134 ( -4.990 -2.881 -9.937) 11.486 13.134 ( -4.990 -2.881 9.937) 11.486 13.483 ( -12.388 -7.152 -7.647) 16.220 13.483 ( -12.388 -7.152 7.647) 16.220 13.882 ( -6.976 -4.028 -1.655) 8.223 13.882 ( -6.976 -4.028 1.655) 8.223 14.408 ( 4.472 2.582 -2.283) 5.646 14.408 ( 4.472 2.582 2.283) 5.646 14.792 ( 1.659 0.958 -5.469) 5.795 14.792 ( 1.659 0.958 5.469) 5.795 14.950 ( 4.395 2.538 -3.449) 6.136 14.950 ( 4.395 2.538 3.449) 6.136 15.205 ( 3.182 1.837 -2.279) 4.324 15.205 ( 3.182 1.837 2.279) 4.324 15.575 ( -5.747 -3.318 -5.276) 8.478 15.575 ( -5.747 -3.318 5.276) 8.478 15.888 ( -5.210 -3.008 -3.753) 7.091 15.888 ( -5.210 -3.008 3.753) 7.091 16.494 ( 5.706 3.295 -3.634) 7.525 16.494 ( 5.706 3.295 3.634) 7.525 16.982 ( 22.599 13.048 -7.384) 27.120 16.982 ( 22.599 13.048 7.384) 27.120 19.005 ( -13.426 -7.752 -9.038) 17.945 19.005 ( -13.426 -7.752 9.038) 17.945 19.304 ( -0.784 -0.453 -5.545) 5.618 19.304 ( -0.784 -0.453 5.545) 5.618 19.650 ( 4.516 2.608 -10.164) 11.424 19.650 ( 4.516 2.608 10.164) 11.424 20.279 ( -1.295 -0.748 -2.417) 2.842 20.279 ( -1.295 -0.748 2.417) 2.842 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 16.366 9.449 -3.107) 19.151 2.485 ( 16.366 9.449 3.107) 19.151 2.618 ( 13.106 7.567 -10.070) 18.177 2.618 ( 13.106 7.567 10.070) 18.177 2.832 ( -0.459 -0.265 -10.324) 10.338 2.832 ( -0.459 -0.265 10.324) 10.338 3.143 ( -0.682 -0.394 -1.291) 1.512 3.143 ( -0.682 -0.394 1.291) 1.512 3.271 ( -11.511 -6.646 -0.213) 13.293 3.271 ( -11.511 -6.646 0.213) 13.293 3.329 ( -9.804 -5.661 -2.636) 11.624 3.329 ( -9.804 -5.661 2.636) 11.624 3.904 ( 11.329 6.541 -0.911) 13.114 3.904 ( 11.329 6.541 0.911) 13.114 4.449 ( -8.163 -4.713 -11.594) 14.942 4.449 ( -8.163 -4.713 11.594) 14.942 4.615 ( 19.356 11.175 -1.035) 22.374 4.615 ( 19.356 11.175 1.035) 22.374 5.018 ( 2.200 1.270 -19.202) 19.369 5.018 ( 2.200 1.270 19.202) 19.369 5.475 ( -18.860 -10.889 -2.681) 21.942 5.475 ( -18.860 -10.889 2.681) 21.942 5.753 ( -25.300 -14.607 -0.843) 29.226 5.753 ( -25.300 -14.607 0.843) 29.226 6.182 ( 4.568 2.638 -4.059) 6.656 6.182 ( 4.568 2.638 4.059) 6.656 6.590 ( -6.596 -3.808 -3.800) 8.512 6.590 ( -6.596 -3.808 3.800) 8.512 7.078 ( 37.990 21.933 -3.509) 44.007 7.078 ( 37.990 21.933 3.509) 44.007 7.535 ( 1.963 1.133 -7.849) 8.170 7.535 ( 1.963 1.133 7.849) 8.170 8.437 ( -7.370 -4.255 -2.277) 8.810 8.437 ( -7.370 -4.255 2.277) 8.810 8.883 ( 9.616 5.552 -0.110) 11.104 8.883 ( 9.616 5.552 0.110) 11.104 9.040 ( 4.750 2.743 -2.945) 6.226 9.040 ( 4.750 2.743 2.945) 6.226 9.379 ( -4.850 -2.800 -5.363) 7.755 9.379 ( -4.850 -2.800 5.363) 7.755 9.537 ( -7.574 -4.373 -0.079) 8.747 9.537 ( -7.574 -4.373 0.079) 8.747 9.869 ( -8.708 -5.027 -9.039) 13.521 9.869 ( -8.708 -5.027 9.039) 13.521 10.188 ( -4.334 -2.502 -7.999) 9.435 10.188 ( -4.334 -2.502 7.999) 9.435 10.347 ( -1.509 -0.871 -20.371) 20.445 10.347 ( -1.509 -0.871 20.371) 20.445 10.635 ( -1.694 -0.978 -12.206) 12.362 10.635 ( -1.694 -0.978 12.206) 12.362 11.168 ( -2.021 -1.167 -1.109) 2.584 11.168 ( -2.021 -1.167 1.109) 2.584 11.363 ( -2.454 -1.417 -2.515) 3.789 11.363 ( -2.454 -1.417 2.515) 3.789 11.819 ( -1.454 -0.839 -4.730) 5.019 11.819 ( -1.454 -0.839 4.730) 5.019 12.210 ( 2.205 1.273 -3.703) 4.494 12.210 ( 2.205 1.273 3.703) 4.494 12.309 ( 0.795 0.459 -0.226) 0.945 12.309 ( 0.795 0.459 0.226) 0.945 13.056 ( -1.689 -0.975 -7.867) 8.105 13.056 ( -1.689 -0.975 7.867) 8.105 13.261 ( -7.658 -4.422 -4.500) 9.922 13.261 ( -7.658 -4.422 4.500) 9.922 13.765 ( -3.576 -2.065 -0.405) 4.149 13.765 ( -3.576 -2.065 0.405) 4.149 14.497 ( 3.253 1.878 -1.587) 4.077 14.497 ( 3.253 1.878 1.587) 4.077 14.777 ( -1.500 -0.866 -3.099) 3.551 14.777 ( -1.500 -0.866 3.099) 3.551 15.087 ( 6.072 3.506 -4.037) 8.090 15.087 ( 6.072 3.506 4.037) 8.090 15.279 ( 2.592 1.496 -1.450) 3.325 15.279 ( 2.592 1.496 1.450) 3.325 15.503 ( -0.267 -0.154 -7.513) 7.519 15.503 ( -0.267 -0.154 7.513) 7.519 15.743 ( -7.439 -4.295 -3.238) 9.180 15.743 ( -7.439 -4.295 3.238) 9.180 16.585 ( 2.568 1.482 -5.584) 6.322 16.585 ( 2.568 1.482 5.584) 6.322 17.491 ( 23.374 13.495 -10.623) 29.005 17.491 ( 23.374 13.495 10.623) 29.005 18.552 ( -23.998 -13.856 -15.965) 31.981 18.552 ( -23.998 -13.856 15.965) 31.981 19.291 ( -0.047 -0.027 -2.986) 2.987 19.291 ( -0.047 -0.027 2.986) 2.987 19.852 ( 10.721 6.190 -2.994) 12.737 19.852 ( 10.721 6.190 2.994) 12.737 20.232 ( -3.894 -2.248 -0.370) 4.511 20.232 ( -3.894 -2.248 0.370) 4.511 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( -0.000 -0.000 -12.306) 12.306 2.713 ( -0.000 -0.000 12.306) 12.306 2.797 ( 0.000 0.000 -9.432) 9.432 2.797 ( 0.000 0.000 9.432) 9.432 2.887 ( 0.000 0.000 -0.969) 0.969 2.887 ( -0.000 -0.000 0.969) 0.969 2.957 ( 0.000 0.000 -2.606) 2.606 2.957 ( 0.000 0.000 2.606) 2.606 3.169 ( 0.000 0.000 -4.240) 4.240 3.169 ( 0.000 0.000 4.240) 4.240 3.232 ( 0.000 0.000 -2.303) 2.303 3.232 ( 0.000 0.000 2.303) 2.303 4.084 ( -0.000 -0.000 -12.396) 12.396 4.084 ( -0.000 -0.000 12.396) 12.396 4.292 ( 0.000 0.000 -3.783) 3.783 4.292 ( 0.000 0.000 3.783) 3.783 4.971 ( 0.000 0.000 -14.535) 14.535 4.971 ( -0.000 -0.000 14.535) 14.535 5.130 ( -0.000 -0.000 -0.723) 0.723 5.130 ( 0.000 0.000 0.723) 0.723 5.170 ( -0.000 -0.000 -5.188) 5.188 5.170 ( 0.000 0.000 5.188) 5.188 5.330 ( 0.000 0.000 -2.307) 2.307 5.330 ( 0.000 0.000 2.307) 2.307 6.255 ( 0.000 0.000 -3.919) 3.919 6.255 ( 0.000 0.000 3.919) 3.919 6.494 ( 0.000 0.000 -7.097) 7.097 6.494 ( 0.000 0.000 7.097) 7.097 7.431 ( 0.000 0.000 -13.324) 13.324 7.431 ( 0.000 0.000 13.324) 13.324 7.963 ( 0.000 0.000 -4.162) 4.162 7.963 ( 0.000 0.000 4.162) 4.162 8.025 ( -0.000 -0.000 -2.106) 2.106 8.025 ( -0.000 -0.000 2.106) 2.106 9.043 ( 0.000 0.000 -1.839) 1.839 9.043 ( 0.000 0.000 1.839) 1.839 9.139 ( 0.000 0.000 -1.549) 1.549 9.139 ( 0.000 0.000 1.549) 1.549 9.208 ( -0.000 -0.000 -3.126) 3.126 9.208 ( -0.000 -0.000 3.126) 3.126 9.536 ( 0.000 0.000 -5.818) 5.818 9.536 ( 0.000 0.000 5.818) 5.818 9.717 ( 0.000 0.000 -9.012) 9.012 9.717 ( 0.000 0.000 9.012) 9.012 10.129 ( 0.000 0.000 -7.684) 7.684 10.129 ( 0.000 0.000 7.684) 7.684 10.338 ( 0.000 0.000 -21.548) 21.548 10.338 ( 0.000 0.000 21.548) 21.548 10.619 ( 0.000 0.000 -13.895) 13.895 10.619 ( 0.000 0.000 13.895) 13.895 11.141 ( 0.000 0.000 -1.513) 1.513 11.141 ( 0.000 0.000 1.513) 1.513 11.341 ( 0.000 0.000 -3.211) 3.211 11.341 ( 0.000 0.000 3.211) 3.211 11.800 ( 0.000 0.000 -5.555) 5.555 11.800 ( 0.000 0.000 5.555) 5.555 12.234 ( 0.000 0.000 -4.397) 4.397 12.234 ( 0.000 0.000 4.397) 4.397 12.319 ( 0.000 0.000 -0.681) 0.681 12.319 ( 0.000 0.000 0.681) 0.681 13.049 ( 0.000 0.000 -7.787) 7.787 13.049 ( 0.000 0.000 7.787) 7.787 13.164 ( 0.000 0.000 -1.413) 1.413 13.164 ( 0.000 0.000 1.413) 1.413 13.725 ( 0.000 0.000 -0.966) 0.966 13.725 ( 0.000 0.000 0.966) 0.966 14.537 ( 0.000 0.000 -4.543) 4.543 14.537 ( 0.000 0.000 4.543) 4.543 14.756 ( 0.000 0.000 -0.366) 0.366 14.756 ( 0.000 0.000 0.366) 0.366 15.166 ( 0.000 0.000 -3.317) 3.317 15.166 ( 0.000 0.000 3.317) 3.317 15.299 ( 0.000 0.000 -1.123) 1.123 15.299 ( 0.000 0.000 1.123) 1.123 15.563 ( -0.000 -0.000 -8.999) 8.999 15.563 ( 0.000 0.000 8.999) 8.999 15.598 ( 0.000 0.000 -0.084) 0.084 15.598 ( -0.000 -0.000 0.084) 0.084 16.612 ( 0.000 0.000 -6.402) 6.402 16.612 ( 0.000 0.000 6.402) 6.402 18.010 ( -0.000 -0.000 -14.735) 14.735 18.010 ( 0.001 0.000 14.735) 14.735 18.021 ( 0.000 0.000 -13.149) 13.149 18.021 ( -0.001 -0.000 13.149) 13.149 19.291 ( 0.000 0.000 -2.259) 2.259 19.291 ( 0.000 0.000 2.259) 2.259 20.032 ( 0.000 0.000 -0.802) 0.802 20.032 ( 0.000 0.000 0.802) 0.802 20.132 ( -0.000 -0.000 -1.900) 1.900 20.132 ( -0.000 -0.000 1.900) 1.900 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 8.114 14.054 -20.363) 26.038 1.649 ( 8.114 14.054 20.363) 26.038 1.743 ( 10.140 17.563 -18.995) 27.786 1.743 ( 10.140 17.563 18.995) 27.786 2.798 ( 0.457 0.791 -7.624) 7.679 2.798 ( 0.457 0.791 7.624) 7.679 2.894 ( 6.398 11.082 -29.315) 31.987 2.894 ( 6.398 11.082 29.315) 31.987 3.434 ( 1.786 3.093 -5.261) 6.359 3.434 ( 1.786 3.093 5.261) 6.359 3.711 ( 2.821 4.887 -3.240) 6.507 3.711 ( 2.821 4.887 3.240) 6.507 3.939 ( -6.141 -10.636 -4.434) 13.057 3.939 ( -6.141 -10.636 4.434) 13.057 4.007 ( -4.688 -8.120 -0.889) 9.418 4.007 ( -4.688 -8.120 0.889) 9.418 4.538 ( 21.678 37.548 -3.535) 43.501 4.538 ( 21.678 37.548 3.535) 43.501 4.819 ( 0.532 0.922 -13.871) 13.911 4.819 ( 0.532 0.922 13.871) 13.911 4.876 ( 4.136 7.164 -11.508) 14.173 4.876 ( 4.136 7.164 11.508) 14.173 6.214 ( -5.645 -9.778 -1.479) 11.387 6.214 ( -5.645 -9.778 1.479) 11.387 6.567 ( -5.400 -9.354 -9.584) 14.439 6.567 ( -5.400 -9.354 9.584) 14.439 7.061 ( -13.544 -23.458 -3.374) 27.297 7.061 ( -13.544 -23.458 3.374) 27.297 7.357 ( -8.944 -15.491 -4.334) 18.405 7.357 ( -8.944 -15.491 4.334) 18.405 7.751 ( -4.235 -7.336 -4.622) 9.650 7.751 ( -4.235 -7.336 4.622) 9.650 8.188 ( 1.909 3.306 -5.083) 6.357 8.188 ( 1.909 3.306 5.083) 6.357 8.372 ( 4.731 8.194 -5.151) 10.773 8.372 ( 4.731 8.194 5.151) 10.773 8.715 ( 3.154 5.463 -2.595) 6.821 8.715 ( 3.154 5.463 2.595) 6.821 9.162 ( 10.640 18.429 -21.248) 30.072 9.162 ( 10.640 18.429 21.248) 30.072 10.022 ( -1.478 -2.560 -23.914) 24.096 10.022 ( -1.478 -2.560 23.914) 24.096 10.266 ( -3.668 -6.353 -5.417) 9.119 10.266 ( -3.668 -6.353 5.417) 9.119 10.389 ( -2.621 -4.539 -22.253) 22.861 10.389 ( -2.621 -4.539 22.253) 22.861 10.503 ( -3.074 -5.324 -4.489) 7.612 10.503 ( -3.074 -5.324 4.489) 7.612 11.020 ( -4.931 -8.540 -3.808) 10.571 11.020 ( -4.931 -8.540 3.808) 10.571 11.253 ( -1.814 -3.142 -5.386) 6.494 11.253 ( -1.814 -3.142 5.386) 6.494 11.579 ( 2.784 4.822 -1.351) 5.729 11.579 ( 2.784 4.822 1.351) 5.729 11.778 ( -1.226 -2.124 -3.887) 4.596 11.778 ( -1.226 -2.124 3.887) 4.596 12.151 ( -2.492 -4.315 -2.130) 5.419 12.151 ( -2.492 -4.315 2.130) 5.419 12.312 ( -0.623 -1.079 -1.063) 1.638 12.312 ( -0.623 -1.079 1.063) 1.638 13.282 ( -2.571 -4.453 -12.664) 13.669 13.282 ( -2.571 -4.453 12.664) 13.669 13.921 ( -9.645 -16.705 -6.578) 20.380 13.921 ( -9.645 -16.705 6.578) 20.380 14.046 ( -4.609 -7.982 -6.163) 11.088 14.046 ( -4.609 -7.982 6.163) 11.088 14.465 ( 2.580 4.469 -7.226) 8.879 14.465 ( 2.580 4.469 7.226) 8.879 14.494 ( 1.451 2.513 -6.131) 6.783 14.494 ( 1.451 2.513 6.131) 6.783 14.991 ( -1.972 -3.416 -4.972) 6.347 14.991 ( -1.972 -3.416 4.972) 6.347 15.164 ( -0.635 -1.101 -3.476) 3.701 15.164 ( -0.635 -1.101 3.476) 3.701 15.819 ( -6.756 -11.701 -3.593) 13.981 15.819 ( -6.756 -11.701 3.593) 13.981 15.935 ( 2.611 4.523 -4.015) 6.587 15.935 ( 2.611 4.523 4.015) 6.587 16.278 ( 9.251 16.023 -1.562) 18.568 16.278 ( 9.251 16.023 1.562) 18.568 16.418 ( 5.080 8.799 -5.519) 11.562 16.418 ( 5.080 8.799 5.519) 11.562 19.112 ( 1.681 2.912 -0.284) 3.374 19.112 ( 1.681 2.912 0.284) 3.374 19.160 ( 3.484 6.035 -0.584) 6.993 19.160 ( 3.484 6.035 0.584) 6.993 19.649 ( 3.911 6.775 -9.310) 12.160 19.649 ( 3.911 6.775 9.310) 12.160 20.527 ( -11.525 -19.961 -7.260) 24.165 20.527 ( -11.525 -19.961 7.260) 24.165 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 12.730 13.446 -14.578) 23.566 1.959 ( 12.730 13.446 14.578) 23.566 2.120 ( 14.476 16.256 -14.689) 26.259 2.120 ( 14.476 16.256 14.689) 26.259 2.816 ( 0.752 0.826 -8.431) 8.505 2.816 ( 0.752 0.826 8.431) 8.505 3.077 ( 4.512 5.512 -10.629) 12.795 3.077 ( 4.512 5.512 10.629) 12.795 3.543 ( 3.979 5.494 -7.716) 10.274 3.543 ( 3.979 5.494 7.716) 10.274 3.643 ( -7.242 -9.018 -1.338) 11.643 3.643 ( -7.242 -9.018 1.338) 11.643 3.707 ( -7.630 -10.381 -1.577) 12.980 3.707 ( -7.630 -10.381 1.577) 12.980 4.035 ( 9.912 7.059 -4.581) 13.002 4.035 ( 9.912 7.059 4.581) 13.002 4.759 ( -6.872 1.213 -15.053) 16.592 4.759 ( -6.872 1.213 15.053) 16.592 4.879 ( 5.762 -1.024 -16.723) 17.718 4.879 ( 5.762 -1.024 16.723) 17.718 5.541 ( 32.800 40.090 -3.179) 51.895 5.541 ( 32.800 40.090 3.179) 51.895 6.081 ( -4.431 -2.996 -2.050) 5.728 6.081 ( -4.431 -2.996 2.050) 5.728 6.311 ( -12.332 -14.706 -1.902) 19.286 6.311 ( -12.332 -14.706 1.902) 19.286 6.550 ( -16.459 -20.901 -4.041) 26.909 6.550 ( -16.459 -20.901 4.041) 26.909 6.986 ( -13.398 -15.804 -1.886) 20.805 6.986 ( -13.398 -15.804 1.886) 20.805 7.618 ( -4.229 -4.064 -3.911) 7.049 7.618 ( -4.229 -4.064 3.911) 7.049 8.322 ( 6.634 7.251 -3.527) 10.442 8.322 ( 6.634 7.251 3.527) 10.442 8.569 ( 8.306 8.783 -5.468) 13.267 8.569 ( 8.306 8.783 5.468) 13.267 8.851 ( 5.716 6.673 -3.171) 9.341 8.851 ( 5.716 6.673 3.171) 9.341 9.433 ( 4.956 7.226 -23.073) 24.681 9.433 ( 4.956 7.226 23.073) 24.681 9.922 ( -9.310 -3.569 -14.407) 17.520 9.922 ( -9.310 -3.569 14.407) 17.520 10.059 ( -5.046 -11.334 -6.581) 14.044 10.059 ( -5.046 -11.334 6.581) 14.044 10.333 ( -4.672 -3.139 -15.667) 16.647 10.333 ( -4.672 -3.139 15.667) 16.647 10.401 ( -0.990 -5.366 -14.298) 15.304 10.401 ( -0.990 -5.366 14.298) 15.304 10.832 ( -8.104 -4.944 -3.121) 9.993 10.832 ( -8.104 -4.944 3.121) 9.993 11.210 ( -0.204 -2.422 -5.749) 6.242 11.210 ( -0.204 -2.422 5.749) 6.242 11.573 ( -8.424 3.844 -1.687) 9.412 11.573 ( -8.424 3.844 1.687) 9.412 11.784 ( 6.512 -6.255 -3.888) 9.831 11.784 ( 6.512 -6.255 3.888) 9.831 12.108 ( -0.433 1.411 -2.683) 3.062 12.108 ( -0.433 1.411 2.683) 3.062 12.284 ( -0.067 -3.329 -1.285) 3.569 12.284 ( -0.067 -3.329 1.285) 3.569 13.177 ( -4.309 -4.683 -10.883) 12.607 13.177 ( -4.309 -4.683 10.883) 12.607 13.596 ( -11.250 -11.634 -8.175) 18.131 13.596 ( -11.250 -11.634 8.175) 18.131 13.889 ( -3.865 -10.257 -2.329) 11.206 13.889 ( -3.865 -10.257 2.329) 11.206 14.469 ( -3.760 10.151 -4.914) 11.888 14.469 ( -3.760 10.151 4.914) 11.888 14.665 ( 10.904 -1.918 -5.868) 12.531 14.665 ( 10.904 -1.918 5.868) 12.531 14.968 ( -0.646 2.767 -4.638) 5.439 14.968 ( -0.646 2.767 4.638) 5.439 15.177 ( 1.950 1.545 -3.480) 4.278 15.177 ( 1.950 1.545 3.480) 4.278 15.612 ( -5.688 -8.046 -3.927) 10.608 15.612 ( -5.688 -8.046 3.927) 10.608 15.932 ( -3.118 -2.685 -3.533) 5.424 15.932 ( -3.118 -2.685 3.533) 5.424 16.535 ( 1.667 16.004 -4.152) 16.617 16.535 ( 1.667 16.004 4.152) 16.617 16.735 ( 20.162 11.242 -6.453) 23.970 16.735 ( 20.162 11.242 6.453) 23.970 19.095 ( -6.008 -5.103 -5.195) 9.440 19.095 ( -6.008 -5.103 5.195) 9.440 19.299 ( 4.398 5.236 -1.818) 7.076 19.299 ( 4.398 5.236 1.818) 7.076 19.624 ( -2.489 -5.027 -16.929) 17.834 19.624 ( -2.489 -5.027 16.929) 17.834 20.297 ( -2.663 -2.887 -2.112) 4.459 20.297 ( -2.663 -2.887 2.112) 4.459 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 15.250 11.139 -9.563) 21.168 2.312 ( 15.250 11.139 9.563) 21.168 2.489 ( 12.796 11.760 -13.864) 22.231 2.489 ( 12.796 11.760 13.864) 22.231 2.833 ( 0.329 0.453 -9.718) 9.734 2.833 ( 0.329 0.453 9.718) 9.734 3.145 ( 0.568 1.000 -2.292) 2.564 3.145 ( 0.568 1.000 2.292) 2.564 3.363 ( -9.722 -9.835 -1.070) 13.870 3.363 ( -9.722 -9.835 1.070) 13.870 3.420 ( -9.499 -10.749 -2.428) 14.549 3.420 ( -9.499 -10.749 2.428) 14.549 3.813 ( 9.534 10.440 -5.897) 15.319 3.813 ( 9.534 10.440 5.897) 15.319 4.349 ( 17.790 7.468 -2.349) 19.437 4.349 ( 17.790 7.468 2.349) 19.437 4.611 ( -10.420 -0.307 -14.172) 17.593 4.611 ( -10.420 -0.307 14.172) 17.593 4.947 ( 5.120 -3.195 -18.578) 19.534 4.947 ( 5.120 -3.195 18.578) 19.534 5.671 ( -20.199 -16.911 -2.026) 26.421 5.671 ( -20.199 -16.911 2.026) 26.421 5.907 ( -16.007 -23.521 -0.927) 28.466 5.907 ( -16.007 -23.521 0.927) 28.466 6.154 ( 2.833 4.038 -4.401) 6.611 6.154 ( 2.833 4.038 4.401) 6.611 6.655 ( 1.553 7.023 -2.909) 7.759 6.655 ( 1.553 7.023 2.909) 7.759 6.786 ( 22.414 22.840 -4.137) 32.267 6.786 ( 22.414 22.840 4.137) 32.267 7.545 ( -1.574 -0.344 -7.847) 8.010 7.545 ( -1.574 -0.344 7.847) 8.010 8.483 ( 2.607 5.483 -2.924) 6.739 8.483 ( 2.607 5.483 2.924) 6.739 8.791 ( 8.628 7.206 -3.144) 11.673 8.791 ( 8.628 7.206 3.144) 11.673 9.010 ( 4.911 6.653 -3.496) 8.978 9.010 ( 4.911 6.653 3.496) 8.978 9.444 ( -5.031 -1.297 -12.668) 13.692 9.444 ( -5.031 -1.297 12.668) 13.692 9.655 ( -13.036 -6.750 -5.074) 15.532 9.655 ( -13.036 -6.750 5.074) 15.532 9.924 ( -4.174 -7.292 -9.341) 12.564 9.924 ( -4.174 -7.292 9.341) 12.564 10.200 ( -4.068 -6.151 -8.033) 10.905 10.200 ( -4.068 -6.151 8.033) 10.905 10.332 ( -0.647 -6.320 -17.752) 18.855 10.332 ( -0.647 -6.320 17.752) 18.855 10.710 ( -5.256 2.547 -8.807) 10.568 10.710 ( -5.256 2.547 8.807) 10.568 11.192 ( -0.589 -0.438 -4.162) 4.226 11.192 ( -0.589 -0.438 4.162) 4.226 11.450 ( -7.976 1.903 -2.157) 8.479 11.450 ( -7.976 1.903 2.157) 8.479 11.813 ( 1.802 -2.546 -4.465) 5.446 11.813 ( 1.802 -2.546 4.465) 5.446 12.150 ( 3.807 -0.710 -1.521) 4.160 12.150 ( 3.807 -0.710 1.521) 4.160 12.258 ( 1.844 -4.517 -1.188) 5.022 12.258 ( 1.844 -4.517 1.188) 5.022 13.074 ( -2.849 -3.166 -8.501) 9.508 13.074 ( -2.849 -3.166 8.501) 9.508 13.340 ( -8.686 -7.407 -6.535) 13.154 13.340 ( -8.686 -7.407 6.535) 13.154 13.743 ( -1.661 -9.726 -3.070) 10.334 13.743 ( -1.661 -9.726 3.070) 10.334 14.525 ( -0.707 8.022 -1.365) 8.168 14.525 ( -0.707 8.022 1.365) 8.168 14.766 ( 2.960 -1.425 -4.761) 5.784 14.766 ( 2.960 -1.425 4.761) 5.784 15.036 ( 4.292 4.882 -4.025) 7.646 15.036 ( 4.292 4.882 4.025) 7.646 15.245 ( 3.091 2.360 -2.380) 4.559 15.245 ( 3.091 2.360 2.380) 4.559 15.486 ( -1.453 -5.330 -6.567) 8.582 15.486 ( -1.453 -5.330 6.567) 8.582 15.813 ( -6.147 -5.043 -2.845) 8.445 15.813 ( -6.147 -5.043 2.845) 8.445 16.673 ( -2.664 14.733 -6.486) 16.316 16.673 ( -2.664 14.733 6.486) 16.316 17.210 ( 23.817 10.267 -9.171) 27.510 17.210 ( 23.817 10.267 9.171) 27.510 18.750 ( -18.537 -18.545 -15.789) 30.608 18.750 ( -18.537 -18.545 15.789) 30.608 19.351 ( -2.810 6.253 -3.531) 7.711 19.351 ( -2.810 6.253 3.531) 7.711 19.712 ( 11.198 3.295 -5.010) 12.702 19.712 ( 11.198 3.295 5.010) 12.702 20.257 ( -2.000 -2.184 -2.159) 3.665 20.257 ( -2.000 -2.184 2.159) 3.665 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 11.721 6.946 -5.797) 14.807 2.646 ( 11.721 6.946 5.797) 14.807 2.749 ( 9.736 5.382 -9.331) 14.520 2.749 ( 9.736 5.382 9.331) 14.520 2.826 ( -1.098 -0.085 -10.767) 10.824 2.826 ( -1.098 -0.085 10.767) 10.824 3.057 ( -11.054 -10.044 -2.724) 15.182 3.057 ( -11.054 -10.044 2.724) 15.182 3.158 ( -1.184 -3.397 -3.511) 5.027 3.158 ( -1.184 -3.397 3.511) 5.027 3.255 ( -2.819 -1.385 -3.807) 4.935 3.255 ( -2.819 -1.385 3.807) 4.935 4.063 ( 7.317 9.840 -7.880) 14.576 4.063 ( 7.317 9.840 7.880) 14.576 4.388 ( -10.721 -1.233 -9.728) 14.529 4.388 ( -10.721 -1.233 9.728) 14.529 4.784 ( 21.658 5.796 -2.468) 22.556 4.784 ( 21.658 5.796 2.468) 22.556 4.995 ( 5.628 -3.593 -16.612) 17.904 4.995 ( 5.628 -3.593 16.612) 17.904 5.263 ( -10.999 -11.988 -1.886) 16.378 5.263 ( -10.999 -11.988 1.886) 16.378 5.388 ( -15.481 -20.399 -0.918) 25.625 5.388 ( -15.481 -20.399 0.918) 25.625 6.251 ( 2.718 4.285 -6.340) 8.121 6.251 ( 2.718 4.285 6.340) 8.121 6.530 ( -4.941 -2.228 -8.222) 9.847 6.530 ( -4.941 -2.228 8.222) 9.847 7.423 ( 4.474 6.300 -12.154) 14.402 7.423 ( 4.474 6.300 12.154) 14.402 7.756 ( 24.545 27.770 -1.056) 37.078 7.756 ( 24.545 27.770 1.056) 37.078 8.360 ( -22.558 -2.697 -4.075) 23.082 8.360 ( -22.558 -2.697 4.075) 23.082 8.985 ( 7.894 4.055 -2.235) 9.152 8.985 ( 7.894 4.055 2.235) 9.152 9.123 ( 2.054 5.728 -4.466) 7.548 9.123 ( 2.054 5.728 4.466) 7.548 9.294 ( -9.189 -5.509 -2.934) 11.108 9.294 ( -9.189 -5.509 2.934) 11.108 9.517 ( 1.965 1.845 -3.181) 4.169 9.517 ( 1.965 1.845 3.181) 4.169 9.741 ( -6.972 -8.104 -6.778) 12.658 9.741 ( -6.972 -8.104 6.778) 12.658 10.100 ( -0.467 -5.964 -7.059) 9.253 10.100 ( -0.467 -5.964 7.059) 9.253 10.293 ( 2.291 -4.985 -20.740) 21.453 10.293 ( 2.291 -4.985 20.740) 21.453 10.677 ( -3.669 4.895 -12.601) 14.008 10.677 ( -3.669 4.895 12.601) 14.008 11.175 ( -1.896 1.494 -2.172) 3.247 11.175 ( -1.896 1.494 2.172) 3.247 11.382 ( -3.142 3.077 -3.668) 5.727 11.382 ( -3.142 3.077 3.668) 5.727 11.803 ( -0.635 -0.518 -5.655) 5.714 11.803 ( -0.635 -0.518 5.655) 5.714 12.197 ( 3.623 -2.471 -3.631) 5.693 12.197 ( 3.623 -2.471 3.631) 5.693 12.252 ( 2.975 -6.185 -2.664) 7.362 12.252 ( 2.975 -6.185 2.664) 7.362 13.041 ( 0.621 -0.254 -7.205) 7.236 13.041 ( 0.621 -0.254 7.205) 7.236 13.171 ( -4.028 -4.768 -3.744) 7.278 13.171 ( -4.028 -4.768 3.744) 7.278 13.660 ( 2.306 -8.528 -4.449) 9.891 13.660 ( 2.306 -8.528 4.449) 9.891 14.579 ( -1.333 5.912 -2.971) 6.749 14.579 ( -1.333 5.912 2.971) 6.749 14.770 ( -0.784 0.417 -0.354) 0.955 14.770 ( -0.784 0.417 0.354) 0.955 15.160 ( 3.993 4.162 -3.447) 6.719 15.160 ( 3.993 4.162 3.447) 6.719 15.273 ( -0.339 -2.540 -2.101) 3.314 15.273 ( -0.339 -2.540 2.101) 3.314 15.495 ( 5.670 0.159 -5.912) 8.193 15.495 ( 5.670 0.159 5.912) 8.193 15.650 ( -6.717 -5.371 -1.962) 8.822 15.650 ( -6.717 -5.371 1.962) 8.822 16.734 ( -5.933 13.259 -7.921) 16.545 16.734 ( -5.933 13.259 7.921) 16.545 17.712 ( 25.490 9.349 -12.477) 29.881 17.712 ( 25.490 9.349 12.477) 29.881 18.233 ( -20.867 -19.045 -15.495) 32.221 18.233 ( -20.867 -19.045 15.495) 32.221 19.359 ( -3.782 6.972 -2.658) 8.365 19.359 ( -3.782 6.972 2.658) 8.365 19.941 ( 10.844 3.031 -2.279) 11.488 19.941 ( 10.844 3.031 2.279) 11.488 20.160 ( -4.898 -5.392 -1.930) 7.536 20.160 ( -4.898 -5.392 1.930) 7.536 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 8.572 14.848 -12.355) 21.133 2.232 ( 8.572 14.848 12.355) 21.133 2.437 ( 9.120 15.796 -15.612) 24.008 2.437 ( 9.120 15.796 15.612) 24.008 2.832 ( 0.441 0.764 -9.523) 9.563 2.832 ( 0.441 0.764 9.523) 9.563 3.145 ( 0.929 1.610 -2.803) 3.363 3.145 ( 0.929 1.610 2.803) 3.363 3.402 ( -8.018 -13.887 -1.369) 16.094 3.402 ( -8.018 -13.887 1.369) 16.094 3.441 ( -6.577 -11.391 -2.630) 13.414 3.441 ( -6.577 -11.391 2.630) 13.414 3.785 ( 7.247 12.553 -7.284) 16.222 3.785 ( 7.247 12.553 7.284) 16.222 4.222 ( 7.111 12.317 -3.736) 14.705 4.222 ( 7.111 12.317 3.736) 14.705 4.778 ( -1.788 -3.096 -17.536) 17.897 4.778 ( -1.788 -3.096 17.536) 17.897 4.811 ( -1.144 -1.981 -16.753) 16.909 4.811 ( -1.144 -1.981 16.753) 16.909 5.778 ( -12.021 -20.822 -1.499) 24.090 5.778 ( -12.021 -20.822 1.499) 24.090 5.902 ( -15.137 -26.218 -1.951) 30.337 5.902 ( -15.137 -26.218 1.951) 30.337 6.152 ( 2.625 4.546 -4.483) 6.903 6.152 ( 2.625 4.546 4.483) 6.903 6.660 ( 24.261 42.022 -3.582) 48.655 6.660 ( 24.261 42.022 3.582) 48.655 6.736 ( -5.681 -9.840 -6.021) 12.859 6.736 ( -5.681 -9.840 6.021) 12.859 7.560 ( -0.953 -1.651 -8.009) 8.232 7.560 ( -0.953 -1.651 8.009) 8.232 8.482 ( 4.990 8.642 -4.402) 10.907 8.482 ( 4.990 8.642 4.402) 10.907 8.750 ( 5.615 9.725 -5.281) 12.410 8.750 ( 5.615 9.725 5.281) 12.410 8.999 ( 4.926 8.532 -4.541) 10.848 8.999 ( 4.926 8.532 4.541) 10.848 9.481 ( -1.743 -3.019 -15.253) 15.647 9.481 ( -1.743 -3.019 15.253) 15.647 9.799 ( -6.696 -11.598 -7.675) 15.436 9.799 ( -6.696 -11.598 7.675) 15.436 9.865 ( -3.310 -5.733 -8.395) 10.691 9.865 ( -3.310 -5.733 8.395) 10.691 10.246 ( -4.470 -7.743 -15.211) 17.644 10.246 ( -4.470 -7.743 15.211) 17.644 10.263 ( -3.753 -6.500 -12.084) 14.225 10.263 ( -3.753 -6.500 12.084) 14.225 10.786 ( -0.053 -0.092 -8.084) 8.084 10.786 ( -0.053 -0.092 8.084) 8.084 11.184 ( -0.174 -0.301 -5.608) 5.619 11.184 ( -0.174 -0.301 5.608) 5.619 11.605 ( -3.367 -5.832 -3.139) 7.430 11.605 ( -3.367 -5.832 3.139) 7.430 11.706 ( 2.107 3.649 -2.769) 5.042 11.706 ( 2.107 3.649 2.769) 5.042 12.130 ( 0.318 0.550 -4.394) 4.440 12.130 ( 0.318 0.550 4.394) 4.440 12.202 ( -2.717 -4.706 -2.165) 5.849 12.202 ( -2.717 -4.706 2.165) 5.849 13.084 ( -2.603 -4.508 -8.949) 10.353 13.084 ( -2.603 -4.508 8.949) 10.353 13.386 ( -5.780 -10.011 -7.931) 14.019 13.386 ( -5.780 -10.011 7.931) 14.019 13.694 ( -5.745 -9.951 -3.996) 12.165 13.694 ( -5.745 -9.951 3.996) 12.165 14.634 ( 2.380 4.123 -4.906) 6.836 14.634 ( 2.380 4.123 4.906) 6.836 14.667 ( 2.637 4.568 -8.158) 9.715 14.667 ( 2.637 4.568 8.158) 9.715 15.031 ( 2.205 3.818 -3.689) 5.749 15.031 ( 2.205 3.818 3.689) 5.749 15.230 ( 2.268 3.928 -3.372) 5.652 15.230 ( 2.268 3.928 3.372) 5.652 15.470 ( -3.643 -6.309 -5.669) 9.231 15.470 ( -3.643 -6.309 5.669) 9.231 15.841 ( -3.737 -6.473 -2.503) 7.882 15.841 ( -3.737 -6.473 2.503) 7.882 16.894 ( 8.706 15.079 -6.675) 18.647 16.894 ( 8.706 15.079 6.675) 18.647 16.936 ( 8.522 14.761 -9.668) 19.596 16.936 ( 8.522 14.761 9.668) 19.596 18.814 ( -12.804 -22.178 -15.819) 30.100 18.814 ( -12.804 -22.178 15.819) 30.100 19.442 ( 4.617 7.996 -1.295) 9.324 19.442 ( 4.617 7.996 1.295) 9.324 19.598 ( 1.939 3.358 -8.437) 9.285 19.598 ( 1.939 3.358 8.437) 9.285 20.262 ( -1.336 -2.315 -2.943) 3.975 20.262 ( -1.336 -2.315 2.943) 3.975 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 11.133 10.437 -9.003) 17.718 2.519 ( 11.133 10.437 9.003) 17.718 2.684 ( 6.294 7.776 -15.900) 18.785 2.684 ( 6.294 7.776 15.900) 18.785 2.840 ( -0.319 0.167 -10.826) 10.832 2.840 ( -0.319 0.167 10.826) 10.832 3.112 ( -5.677 -6.782 -2.551) 9.205 3.112 ( -5.677 -6.782 2.551) 9.205 3.148 ( -5.274 -9.938 -3.369) 11.745 3.148 ( -5.274 -9.938 3.369) 11.745 3.280 ( -2.415 -2.822 -4.945) 6.185 3.280 ( -2.415 -2.822 4.945) 6.185 4.044 ( 8.245 13.344 -5.050) 16.479 4.044 ( 8.245 13.344 5.050) 16.479 4.483 ( 9.172 6.221 -5.018) 12.166 4.483 ( 9.172 6.221 5.018) 12.166 4.633 ( -7.502 2.818 -11.787) 14.253 4.633 ( -7.502 2.818 11.787) 14.253 4.838 ( 6.702 -7.787 -16.966) 19.835 4.838 ( 6.702 -7.787 16.966) 19.835 5.327 ( -13.744 -18.120 -1.545) 22.795 5.327 ( -13.744 -18.120 1.545) 22.795 5.406 ( -13.630 -25.263 -0.887) 28.718 5.406 ( -13.630 -25.263 0.887) 28.718 6.250 ( 3.415 6.074 -8.903) 11.306 6.250 ( 3.415 6.074 8.903) 11.306 6.585 ( -4.795 -4.625 -10.606) 12.525 6.585 ( -4.795 -4.625 10.606) 12.525 7.410 ( 9.012 14.778 -10.648) 20.322 7.410 ( 9.012 14.778 10.648) 20.322 7.681 ( 17.899 28.123 -2.794) 33.452 7.681 ( 17.899 28.123 2.794) 33.452 8.596 ( -3.058 5.964 -4.732) 8.205 8.596 ( -3.058 5.964 4.732) 8.205 8.914 ( 4.883 4.524 -3.282) 7.421 8.914 ( 4.883 4.524 3.282) 7.421 9.159 ( 3.376 8.750 -5.290) 10.768 9.159 ( 3.376 8.750 5.290) 10.768 9.355 ( -4.942 -6.580 -5.456) 9.874 9.355 ( -4.942 -6.580 5.456) 9.874 9.572 ( -8.827 -3.082 -6.800) 11.561 9.572 ( -8.827 -3.082 6.800) 11.561 9.754 ( -3.691 -9.779 -4.016) 11.197 9.754 ( -3.691 -9.779 4.016) 11.197 10.074 ( -5.291 -6.492 -8.899) 12.220 10.074 ( -5.291 -6.492 8.899) 12.220 10.181 ( 2.146 -9.085 -16.609) 19.053 10.181 ( 2.146 -9.085 16.609) 19.053 10.798 ( -2.637 5.989 -10.856) 12.676 10.798 ( -2.637 5.989 10.856) 12.676 11.184 ( 0.565 -1.548 -2.685) 3.150 11.184 ( 0.565 -1.548 2.685) 3.150 11.488 ( -5.207 1.443 -3.680) 6.537 11.488 ( -5.207 1.443 3.680) 6.537 11.796 ( 2.774 1.816 -3.593) 4.890 11.796 ( 2.774 1.816 3.593) 4.890 12.103 ( 0.044 -4.179 -3.408) 5.393 12.103 ( 0.044 -4.179 3.408) 5.393 12.150 ( 2.157 -5.894 -3.693) 7.282 12.150 ( 2.157 -5.894 3.693) 7.282 13.032 ( -0.100 -0.589 -6.764) 6.791 13.032 ( -0.100 -0.589 6.764) 6.791 13.213 ( -6.187 -5.519 -7.036) 10.873 13.213 ( -6.187 -5.519 7.036) 10.873 13.529 ( -0.609 -12.127 -6.398) 13.725 13.529 ( -0.609 -12.127 6.398) 13.725 14.674 ( -1.923 6.882 -1.517) 7.305 14.674 ( -1.923 6.882 1.517) 7.305 14.762 ( 3.055 0.832 -1.835) 3.660 14.762 ( 3.055 0.832 1.835) 3.660 15.117 ( 3.897 3.047 -3.034) 5.802 15.117 ( 3.897 3.047 3.034) 5.802 15.297 ( -1.208 3.263 -2.575) 4.329 15.297 ( -1.208 3.263 2.575) 4.329 15.403 ( 3.305 -2.693 -5.433) 6.906 15.403 ( 3.305 -2.693 5.433) 6.906 15.696 ( -5.610 -6.966 -1.562) 9.080 15.696 ( -5.610 -6.966 1.562) 9.080 17.018 ( -7.801 20.523 -9.573) 23.952 17.018 ( -7.801 20.523 9.573) 23.952 17.366 ( 24.671 5.979 -11.200) 27.746 17.366 ( 24.671 5.979 11.200) 27.746 18.340 ( -16.616 -23.263 -16.706) 33.111 18.340 ( -16.616 -23.263 16.706) 33.111 19.527 ( -4.664 11.277 -2.740) 12.507 19.527 ( -4.664 11.277 2.740) 12.507 19.763 ( 12.527 2.007 -3.814) 13.247 19.763 ( 12.527 2.007 3.814) 13.247 20.178 ( -4.073 -6.194 -2.794) 7.922 20.178 ( -4.073 -6.194 2.794) 7.922 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( -0.468 0.811 -9.315) 9.362 2.728 ( -0.468 0.811 9.315) 9.362 2.800 ( 0.215 -0.372 -9.134) 9.144 2.800 ( 0.215 -0.372 9.134) 9.144 2.825 ( 0.865 -1.498 -8.497) 8.671 2.825 ( 0.865 -1.498 8.497) 8.671 2.913 ( 0.201 -0.348 -8.825) 8.834 2.913 ( 0.201 -0.348 8.825) 8.834 3.078 ( 2.759 -4.779 -6.237) 8.328 3.078 ( 2.759 -4.779 6.237) 8.328 3.263 ( -0.644 1.115 -5.148) 5.307 3.263 ( -0.644 1.115 5.148) 5.307 4.246 ( -4.185 7.248 -15.760) 17.844 4.246 ( -4.185 7.248 15.760) 17.844 4.413 ( -2.837 4.913 -9.710) 11.246 4.413 ( -2.837 4.913 9.710) 11.246 4.796 ( 3.874 -6.710 -13.602) 15.653 4.796 ( 3.874 -6.710 13.602) 15.653 4.899 ( 4.224 -7.317 -1.384) 8.561 4.899 ( 4.224 -7.317 1.384) 8.561 4.998 ( 4.006 -6.939 -4.195) 9.044 4.998 ( 4.006 -6.939 4.195) 9.044 5.138 ( 4.504 -7.801 -1.949) 9.216 5.138 ( 4.504 -7.801 1.949) 9.216 6.332 ( -2.143 3.712 -10.263) 11.122 6.332 ( -2.143 3.712 10.263) 11.122 6.503 ( 0.427 -0.739 -12.152) 12.182 6.503 ( 0.427 -0.739 12.152) 12.182 7.469 ( -0.524 0.907 -13.415) 13.456 7.469 ( -0.524 0.907 13.415) 13.456 8.329 ( -8.085 14.003 -4.603) 16.812 8.329 ( -8.085 14.003 4.603) 16.812 8.358 ( -8.437 14.613 -4.811) 17.547 8.358 ( -8.437 14.613 4.811) 17.547 8.981 ( 2.840 -4.920 -1.399) 5.851 8.981 ( 2.840 -4.920 1.399) 5.851 9.239 ( -3.190 5.526 -6.755) 9.292 9.239 ( -3.190 5.526 6.755) 9.292 9.263 ( -2.148 3.720 -4.368) 6.126 9.263 ( -2.148 3.720 4.368) 6.126 9.555 ( 0.271 -0.469 -3.337) 3.381 9.555 ( 0.271 -0.469 3.337) 3.381 9.584 ( 3.407 -5.900 -5.340) 8.656 9.584 ( 3.406 -5.900 5.340) 8.656 9.991 ( 2.451 -4.244 -7.427) 8.898 9.991 ( 2.451 -4.244 7.427) 8.898 10.159 ( 5.005 -8.670 -18.353) 20.905 10.159 ( 5.005 -8.670 18.353) 20.905 10.805 ( -4.578 7.930 -11.101) 14.390 10.805 ( -4.578 7.930 11.101) 14.390 11.175 ( 1.652 -2.861 -3.609) 4.893 11.175 ( 1.652 -2.861 3.609) 4.893 11.463 ( -2.808 4.863 -4.470) 7.177 11.463 ( -2.808 4.863 4.470) 7.177 11.818 ( -1.439 2.492 -5.062) 5.823 11.818 ( -1.439 2.492 5.062) 5.823 12.103 ( 4.122 -7.140 -4.996) 9.640 12.103 ( 4.122 -7.140 4.996) 9.640 12.125 ( 3.225 -5.586 -3.465) 7.322 12.125 ( 3.225 -5.586 3.465) 7.322 13.066 ( -1.539 2.666 -7.424) 8.037 13.066 ( -1.539 2.666 7.424) 8.037 13.095 ( 1.213 -2.102 -5.470) 5.984 13.095 ( 1.213 -2.102 5.470) 5.984 13.463 ( 6.391 -11.069 -7.213) 14.677 13.463 ( 6.391 -11.069 7.213) 14.677 14.694 ( -3.203 5.548 -3.364) 7.236 14.694 ( -3.203 5.548 3.364) 7.236 14.787 ( -0.501 0.867 -2.213) 2.429 14.787 ( -0.501 0.867 2.213) 2.429 15.184 ( 2.082 -3.606 -5.229) 6.684 15.184 ( 2.082 -3.606 5.229) 6.684 15.268 ( -2.898 5.020 -2.780) 6.429 15.268 ( -2.898 5.020 2.780) 6.429 15.491 ( 1.698 -2.941 -4.519) 5.653 15.491 ( 1.698 -2.941 4.519) 5.653 15.561 ( 1.155 -2.000 -0.957) 2.500 15.561 ( 1.155 -2.000 0.957) 2.500 17.051 ( -10.961 18.985 -10.406) 24.266 17.051 ( -10.961 18.985 10.406) 24.266 17.841 ( 5.020 -8.695 -13.186) 16.573 17.841 ( 5.020 -8.696 13.186) 16.573 17.848 ( 4.584 -7.940 -15.338) 17.869 17.848 ( 4.585 -7.939 15.338) 17.869 19.539 ( -6.471 11.208 -2.942) 13.272 19.539 ( -6.471 11.208 2.942) 13.272 19.949 ( 2.409 -4.173 -2.342) 5.358 19.949 ( 2.409 -4.173 2.342) 5.358 20.047 ( 2.355 -4.079 -3.845) 6.080 20.047 ( 2.355 -4.079 3.845) 6.080 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 5.005 8.669 -7.330) 12.407 2.707 ( 5.005 8.669 7.330) 12.407 2.776 ( 1.265 2.191 -13.862) 14.091 2.776 ( 1.265 2.191 13.862) 14.091 2.829 ( -1.182 -2.048 -10.378) 10.644 2.829 ( -1.182 -2.048 10.378) 10.644 2.960 ( -3.187 -5.519 -8.218) 10.399 2.960 ( -3.187 -5.519 8.218) 10.399 3.001 ( -3.137 -5.434 -7.576) 9.836 3.001 ( -3.137 -5.434 7.576) 9.836 3.275 ( 0.342 0.592 -6.110) 6.148 3.275 ( 0.342 0.592 6.110) 6.148 4.304 ( 7.419 12.851 -14.234) 20.562 4.304 ( 7.419 12.851 14.234) 20.562 4.521 ( -2.648 -4.586 -16.927) 17.736 4.521 ( -2.648 -4.586 16.927) 17.736 4.694 ( -1.836 -3.180 -13.100) 13.605 4.694 ( -1.836 -3.180 13.100) 13.605 4.757 ( 5.131 8.887 -2.979) 10.685 4.757 ( 5.131 8.887 2.979) 10.685 5.018 ( -8.221 -14.240 -0.922) 16.468 5.018 ( -8.221 -14.240 0.922) 16.468 5.027 ( -6.675 -11.561 -1.059) 13.392 5.027 ( -6.675 -11.561 1.059) 13.392 6.371 ( 3.439 5.956 -12.306) 14.097 6.371 ( 3.439 5.956 12.306) 14.097 6.497 ( -2.692 -4.663 -13.417) 14.457 6.497 ( -2.692 -4.663 13.417) 14.457 7.477 ( 0.242 0.420 -13.618) 13.627 7.477 ( 0.242 0.420 13.618) 13.627 8.354 ( 18.006 31.187 -5.439) 36.420 8.354 ( 18.006 31.187 5.439) 36.420 8.673 ( -0.282 -0.488 -6.225) 6.250 8.673 ( -0.282 -0.488 6.225) 6.250 8.881 ( -4.747 -8.222 -3.668) 10.178 8.881 ( -4.747 -8.222 3.668) 10.178 9.314 ( 2.247 3.893 -6.939) 8.267 9.314 ( 2.247 3.893 6.939) 8.267 9.335 ( 4.905 8.495 -4.634) 10.849 9.335 ( 4.905 8.495 4.634) 10.849 9.473 ( -3.595 -6.227 -7.262) 10.220 9.473 ( -3.595 -6.227 7.262) 10.220 9.571 ( -5.464 -9.465 -2.666) 11.249 9.571 ( -5.464 -9.465 2.666) 11.249 9.976 ( -1.968 -3.409 -10.189) 10.923 9.976 ( -1.968 -3.409 10.189) 10.923 10.024 ( -2.972 -5.148 -13.571) 14.815 10.024 ( -2.972 -5.148 13.571) 14.815 10.921 ( 3.636 6.298 -9.389) 11.876 10.921 ( 3.636 6.298 9.389) 11.876 11.101 ( -3.525 -6.106 -4.255) 8.235 11.101 ( -3.525 -6.106 4.255) 8.235 11.524 ( 1.257 2.177 -4.431) 5.094 11.524 ( 1.257 2.177 4.431) 5.094 11.868 ( 2.140 3.707 -6.675) 7.929 11.868 ( 2.140 3.707 6.675) 7.929 12.015 ( -1.670 -2.893 -3.461) 4.810 12.015 ( -1.670 -2.893 3.461) 4.810 12.052 ( -2.560 -4.435 -2.887) 5.879 12.052 ( -2.560 -4.435 2.887) 5.879 13.059 ( 1.342 2.325 -6.344) 6.888 13.059 ( 1.342 2.325 6.344) 6.888 13.149 ( -0.186 -0.322 -7.854) 7.863 13.149 ( -0.186 -0.322 7.854) 7.863 13.311 ( -5.377 -9.314 -7.525) 13.126 13.311 ( -5.377 -9.314 7.525) 13.126 14.766 ( 1.296 2.244 -4.431) 5.133 14.766 ( 1.296 2.244 4.431) 5.133 14.785 ( 0.736 1.274 -3.015) 3.355 14.785 ( 0.736 1.274 3.015) 3.355 15.139 ( -0.069 -0.119 -6.806) 6.807 15.139 ( -0.069 -0.119 6.806) 6.807 15.368 ( 1.197 2.072 -3.554) 4.285 15.368 ( 1.197 2.072 3.554) 4.285 15.399 ( 1.957 3.389 -1.675) 4.257 15.399 ( 1.957 3.389 1.675) 4.257 15.558 ( -3.874 -6.710 -0.592) 7.771 15.558 ( -3.874 -6.710 0.592) 7.771 17.421 ( 7.214 12.495 -11.219) 18.276 17.421 ( 7.214 12.495 11.219) 18.276 17.454 ( 7.006 12.134 -13.744) 19.627 17.454 ( 7.006 12.134 13.744) 19.627 17.887 ( -13.726 -23.774 -15.105) 31.334 17.887 ( -13.726 -23.774 15.105) 31.334 19.733 ( 3.971 6.878 -2.402) 8.297 19.733 ( 3.971 6.878 2.402) 8.297 19.807 ( 2.782 4.819 -3.717) 6.692 19.807 ( 2.782 4.819 3.717) 6.692 20.025 ( -5.193 -8.994 -3.888) 11.089 20.025 ( -5.193 -8.994 3.888) 11.089 =================== 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 3/36000 10.0 28530.050 28530.050 21538.387 0.000 0.000 -0.000 3/36000 20.0 2539.210 2539.210 2401.522 0.000 0.000 -0.000 3/36000 30.0 603.420 603.420 578.685 -0.000 0.000 -0.000 3/36000 40.0 261.263 261.263 247.102 -0.000 0.000 -0.000 3/36000 50.0 150.320 150.320 139.599 -0.000 0.000 -0.000 3/36000 60.0 100.516 100.516 91.677 -0.000 0.000 -0.000 3/36000 70.0 73.480 73.480 65.870 -0.000 0.000 -0.000 3/36000 80.0 56.943 56.943 50.223 -0.000 0.000 -0.000 3/36000 90.0 45.984 45.984 39.956 -0.000 0.000 -0.000 3/36000 100.0 38.292 38.292 32.830 -0.000 0.000 -0.000 3/36000 110.0 32.654 32.654 27.668 -0.000 0.000 -0.000 3/36000 120.0 28.379 28.379 23.798 -0.000 0.000 -0.000 3/36000 130.0 25.046 25.046 20.816 -0.000 0.000 -0.000 3/36000 140.0 22.388 22.388 18.462 -0.000 0.000 -0.000 3/36000 150.0 20.227 20.227 16.567 -0.000 0.000 -0.000 3/36000 160.0 18.440 18.440 15.013 -0.000 0.000 -0.000 3/36000 170.0 16.941 16.941 13.721 -0.000 0.000 -0.000 3/36000 180.0 15.668 15.668 12.631 -0.000 0.000 -0.000 3/36000 190.0 14.575 14.575 11.702 -0.000 0.000 -0.000 3/36000 200.0 13.626 13.626 10.900 -0.000 0.000 -0.000 3/36000 210.0 12.796 12.796 10.202 -0.000 0.000 -0.000 3/36000 220.0 12.063 12.063 9.590 -0.000 0.000 -0.000 3/36000 230.0 11.412 11.412 9.048 -0.000 0.000 -0.000 3/36000 240.0 10.830 10.830 8.566 -0.000 0.000 -0.000 3/36000 250.0 10.306 10.306 8.134 -0.000 0.000 -0.000 3/36000 260.0 9.833 9.833 7.744 -0.000 0.000 -0.000 3/36000 270.0 9.402 9.402 7.392 -0.000 0.000 -0.000 3/36000 280.0 9.009 9.009 7.071 -0.000 0.000 -0.000 3/36000 290.0 8.649 8.649 6.777 -0.000 0.000 -0.000 3/36000 300.0 8.317 8.317 6.508 -0.000 0.000 -0.000 3/36000 310.0 8.011 8.011 6.261 -0.000 0.000 -0.000 3/36000 320.0 7.728 7.728 6.032 -0.000 0.000 -0.000 3/36000 330.0 7.464 7.464 5.819 -0.000 0.000 -0.000 3/36000 340.0 7.219 7.219 5.622 -0.000 0.000 -0.000 3/36000 350.0 6.989 6.989 5.438 -0.000 0.000 -0.000 3/36000 360.0 6.775 6.775 5.266 -0.000 0.000 -0.000 3/36000 370.0 6.573 6.573 5.105 -0.000 0.000 -0.000 3/36000 380.0 6.384 6.384 4.954 -0.000 0.000 -0.000 3/36000 390.0 6.205 6.205 4.812 -0.000 0.000 -0.000 3/36000 400.0 6.037 6.037 4.678 -0.000 0.000 -0.000 3/36000 410.0 5.878 5.878 4.552 -0.000 0.000 -0.000 3/36000 420.0 5.727 5.727 4.433 -0.000 0.000 -0.000 3/36000 430.0 5.584 5.584 4.319 -0.000 0.000 -0.000 3/36000 440.0 5.448 5.448 4.212 -0.000 0.000 -0.000 3/36000 450.0 5.319 5.319 4.110 -0.000 0.000 -0.000 3/36000 460.0 5.195 5.195 4.013 -0.000 0.000 -0.000 3/36000 470.0 5.078 5.078 3.920 -0.000 0.000 -0.000 3/36000 480.0 4.966 4.966 3.832 -0.000 0.000 -0.000 3/36000 490.0 4.859 4.859 3.748 -0.000 0.000 -0.000 3/36000 500.0 4.756 4.756 3.667 -0.000 0.000 -0.000 3/36000 510.0 4.658 4.658 3.590 -0.000 0.000 -0.000 3/36000 520.0 4.564 4.564 3.517 -0.000 0.000 -0.000 3/36000 530.0 4.474 4.474 3.446 -0.000 0.000 -0.000 3/36000 540.0 4.387 4.387 3.378 -0.000 0.000 -0.000 3/36000 550.0 4.304 4.304 3.313 -0.000 0.000 -0.000 3/36000 560.0 4.223 4.223 3.250 -0.000 0.000 -0.000 3/36000 570.0 4.146 4.146 3.190 -0.000 0.000 -0.000 3/36000 580.0 4.072 4.072 3.132 -0.000 0.000 -0.000 3/36000 590.0 4.000 4.000 3.076 -0.000 0.000 -0.000 3/36000 600.0 3.931 3.931 3.022 -0.000 0.000 -0.000 3/36000 610.0 3.864 3.864 2.970 -0.000 0.000 -0.000 3/36000 620.0 3.799 3.799 2.920 -0.000 0.000 -0.000 3/36000 630.0 3.737 3.737 2.871 -0.000 0.000 -0.000 3/36000 640.0 3.677 3.677 2.824 -0.000 0.000 -0.000 3/36000 650.0 3.618 3.618 2.779 -0.000 0.000 -0.000 3/36000 660.0 3.562 3.562 2.735 -0.000 0.000 -0.000 3/36000 670.0 3.507 3.507 2.693 -0.000 0.000 -0.000 3/36000 680.0 3.454 3.454 2.651 -0.000 0.000 -0.000 3/36000 690.0 3.402 3.402 2.612 -0.000 0.000 -0.000 3/36000 700.0 3.353 3.353 2.573 -0.000 0.000 -0.000 3/36000 710.0 3.304 3.304 2.535 -0.000 0.000 -0.000 3/36000 720.0 3.257 3.257 2.499 -0.000 0.000 -0.000 3/36000 730.0 3.211 3.211 2.463 -0.000 0.000 -0.000 3/36000 740.0 3.167 3.167 2.429 -0.000 0.000 -0.000 3/36000 750.0 3.123 3.123 2.395 -0.000 0.000 -0.000 3/36000 760.0 3.081 3.081 2.363 -0.000 0.000 -0.000 3/36000 770.0 3.041 3.041 2.331 -0.000 0.000 -0.000 3/36000 780.0 3.001 3.001 2.300 -0.000 0.000 -0.000 3/36000 790.0 2.962 2.962 2.270 -0.000 0.000 -0.000 3/36000 800.0 2.924 2.924 2.241 -0.000 0.000 -0.000 3/36000 810.0 2.887 2.887 2.213 -0.000 0.000 -0.000 3/36000 820.0 2.851 2.851 2.185 -0.000 0.000 -0.000 3/36000 830.0 2.816 2.816 2.158 -0.000 0.000 -0.000 3/36000 840.0 2.782 2.782 2.132 -0.000 0.000 -0.000 3/36000 850.0 2.749 2.749 2.106 -0.000 0.000 -0.000 3/36000 860.0 2.716 2.716 2.081 -0.000 0.000 -0.000 3/36000 870.0 2.684 2.684 2.056 -0.000 0.000 -0.000 3/36000 880.0 2.653 2.653 2.032 -0.000 0.000 -0.000 3/36000 890.0 2.623 2.623 2.009 -0.000 0.000 -0.000 3/36000 900.0 2.593 2.593 1.986 -0.000 0.000 -0.000 3/36000 910.0 2.564 2.564 1.964 -0.000 0.000 -0.000 3/36000 920.0 2.536 2.536 1.942 -0.000 0.000 -0.000 3/36000 930.0 2.508 2.508 1.921 -0.000 0.000 -0.000 3/36000 940.0 2.481 2.481 1.900 -0.000 0.000 -0.000 3/36000 950.0 2.455 2.455 1.879 -0.000 0.000 -0.000 3/36000 960.0 2.429 2.429 1.859 -0.000 0.000 -0.000 3/36000 970.0 2.404 2.404 1.840 -0.000 0.000 -0.000 3/36000 980.0 2.379 2.379 1.821 -0.000 0.000 -0.000 3/36000 990.0 2.354 2.354 1.802 -0.000 0.000 -0.000 3/36000 1000.0 2.330 2.330 1.784 -0.000 0.000 -0.000 3/36000 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:46:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|