----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:07:34]------------------------- 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_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.062757022275294 0.000000000000000 0.000000000000000 b -3.031378511137647 5.250501598262902 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 *3 Ba 0.33333333333333 0.66666666666667 0.12074400073986 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62074400073986 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87925599926014 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37925599926014 137.327 *7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 *9 Ta 0.33333333333333 0.66666666666667 0.84527168735609 180.948 10 Ta 0.66666666666667 0.33333333333333 0.34527168735609 180.948 11 Ta 0.66666666666667 0.33333333333333 0.15472831264391 180.948 12 Ta 0.33333333333333 0.66666666666667 0.65472831264391 180.948 *13 O 0.95635641066751 0.52466799933872 0.25000000000000 15.999 14 O 0.43168841132878 0.95635641066751 0.75000000000000 15.999 15 O 0.52466799933872 0.56831158867122 0.75000000000000 15.999 16 O 0.47533200066128 0.43168841132878 0.25000000000000 15.999 17 O 0.56831158867122 0.04364358933249 0.25000000000000 15.999 18 O 0.04364358933249 0.47533200066128 0.75000000000000 15.999 *19 O 0.35274659445529 0.11316096847637 0.09895027064956 15.999 20 O 0.23958562597892 0.35274659445529 0.59895027064956 15.999 21 O 0.11316096847637 0.76041437402108 0.59895027064956 15.999 22 O 0.88683903152363 0.23958562597892 0.09895027064956 15.999 23 O 0.76041437402108 0.64725340554471 0.09895027064956 15.999 24 O 0.64725340554471 0.88683903152363 0.59895027064956 15.999 25 O 0.64725340554471 0.88683903152363 0.90104972935044 15.999 26 O 0.76041437402108 0.64725340554471 0.40104972935044 15.999 27 O 0.88683903152363 0.23958562597892 0.40104972935044 15.999 28 O 0.11316096847637 0.76041437402108 0.90104972935044 15.999 29 O 0.23958562597892 0.35274659445529 0.90104972935044 15.999 30 O 0.35274659445529 0.11316096847637 0.40104972935044 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.062757022275294 0.000000000000000 0.000000000000000 b -3.031378511137647 5.250501598262902 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 *3 Ba 0.33333333333333 0.66666666666667 0.12074400073986 137.327 > 3 4 Ba 0.66666666666667 0.33333333333333 0.62074400073986 137.327 > 4 5 Ba 0.66666666666667 0.33333333333333 0.87925599926014 137.327 > 5 6 Ba 0.33333333333333 0.66666666666667 0.37925599926014 137.327 > 6 *7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 7 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 8 *9 Ta 0.33333333333333 0.66666666666667 0.84527168735609 180.948 > 9 10 Ta 0.66666666666667 0.33333333333333 0.34527168735609 180.948 > 10 11 Ta 0.66666666666667 0.33333333333333 0.15472831264391 180.948 > 11 12 Ta 0.33333333333333 0.66666666666667 0.65472831264391 180.948 > 12 *13 O 0.95635641066751 0.52466799933872 0.25000000000000 15.999 > 13 14 O 0.43168841132878 0.95635641066751 0.75000000000000 15.999 > 14 15 O 0.52466799933872 0.56831158867122 0.75000000000000 15.999 > 15 16 O 0.47533200066128 0.43168841132878 0.25000000000000 15.999 > 16 17 O 0.56831158867122 0.04364358933249 0.25000000000000 15.999 > 17 18 O 0.04364358933249 0.47533200066128 0.75000000000000 15.999 > 18 *19 O 0.35274659445529 0.11316096847637 0.09895027064956 15.999 > 19 20 O 0.23958562597892 0.35274659445529 0.59895027064956 15.999 > 20 21 O 0.11316096847637 0.76041437402108 0.59895027064956 15.999 > 21 22 O 0.88683903152363 0.23958562597892 0.09895027064956 15.999 > 22 23 O 0.76041437402108 0.64725340554471 0.09895027064956 15.999 > 23 24 O 0.64725340554471 0.88683903152363 0.59895027064956 15.999 > 24 25 O 0.64725340554471 0.88683903152363 0.90104972935044 15.999 > 25 26 O 0.76041437402108 0.64725340554471 0.40104972935044 15.999 > 26 27 O 0.88683903152363 0.23958562597892 0.40104972935044 15.999 > 27 28 O 0.11316096847637 0.76041437402108 0.90104972935044 15.999 > 28 29 O 0.23958562597892 0.35274659445529 0.90104972935044 15.999 > 29 30 O 0.35274659445529 0.11316096847637 0.40104972935044 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.125514044550588 0.000000000000000 0.000000000000000 b -6.062757022275294 10.501003196525804 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 2 *9 Ba 0.16666666666667 0.33333333333333 0.12074400073986 137.327 > 3 10 Ba 0.66666666666667 0.33333333333333 0.12074400073986 137.327 > 3 11 Ba 0.16666666666667 0.83333333333333 0.12074400073986 137.327 > 3 12 Ba 0.66666666666667 0.83333333333333 0.12074400073986 137.327 > 3 13 Ba 0.33333333333333 0.16666666666667 0.62074400073986 137.327 > 4 14 Ba 0.83333333333333 0.16666666666667 0.62074400073986 137.327 > 4 15 Ba 0.33333333333333 0.66666666666667 0.62074400073986 137.327 > 4 16 Ba 0.83333333333333 0.66666666666667 0.62074400073986 137.327 > 4 17 Ba 0.33333333333333 0.16666666666667 0.87925599926014 137.327 > 5 18 Ba 0.83333333333333 0.16666666666667 0.87925599926014 137.327 > 5 19 Ba 0.33333333333333 0.66666666666667 0.87925599926014 137.327 > 5 20 Ba 0.83333333333333 0.66666666666667 0.87925599926014 137.327 > 5 21 Ba 0.16666666666667 0.33333333333333 0.37925599926014 137.327 > 6 22 Ba 0.66666666666667 0.33333333333333 0.37925599926014 137.327 > 6 23 Ba 0.16666666666667 0.83333333333333 0.37925599926014 137.327 > 6 24 Ba 0.66666666666667 0.83333333333333 0.37925599926014 137.327 > 6 *25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 7 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 7 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 7 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 7 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 8 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 8 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 8 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 8 *33 Ta 0.16666666666667 0.33333333333333 0.84527168735609 180.948 > 9 34 Ta 0.66666666666667 0.33333333333333 0.84527168735609 180.948 > 9 35 Ta 0.16666666666667 0.83333333333333 0.84527168735609 180.948 > 9 36 Ta 0.66666666666667 0.83333333333333 0.84527168735609 180.948 > 9 37 Ta 0.33333333333333 0.16666666666667 0.34527168735609 180.948 > 10 38 Ta 0.83333333333333 0.16666666666667 0.34527168735609 180.948 > 10 39 Ta 0.33333333333333 0.66666666666667 0.34527168735609 180.948 > 10 40 Ta 0.83333333333333 0.66666666666667 0.34527168735609 180.948 > 10 41 Ta 0.33333333333333 0.16666666666667 0.15472831264391 180.948 > 11 42 Ta 0.83333333333333 0.16666666666667 0.15472831264391 180.948 > 11 43 Ta 0.33333333333333 0.66666666666667 0.15472831264391 180.948 > 11 44 Ta 0.83333333333333 0.66666666666667 0.15472831264391 180.948 > 11 45 Ta 0.16666666666667 0.33333333333333 0.65472831264391 180.948 > 12 46 Ta 0.66666666666667 0.33333333333333 0.65472831264391 180.948 > 12 47 Ta 0.16666666666667 0.83333333333333 0.65472831264391 180.948 > 12 48 Ta 0.66666666666667 0.83333333333333 0.65472831264391 180.948 > 12 *49 O 0.47817820533375 0.26233399966936 0.25000000000000 15.999 > 13 50 O 0.97817820533375 0.26233399966936 0.25000000000000 15.999 > 13 51 O 0.47817820533375 0.76233399966936 0.25000000000000 15.999 > 13 52 O 0.97817820533375 0.76233399966936 0.25000000000000 15.999 > 13 53 O 0.21584420566439 0.47817820533375 0.75000000000000 15.999 > 14 54 O 0.71584420566439 0.47817820533375 0.75000000000000 15.999 > 14 55 O 0.21584420566439 0.97817820533375 0.75000000000000 15.999 > 14 56 O 0.71584420566439 0.97817820533375 0.75000000000000 15.999 > 14 57 O 0.26233399966936 0.28415579433561 0.75000000000000 15.999 > 15 58 O 0.76233399966936 0.28415579433561 0.75000000000000 15.999 > 15 59 O 0.26233399966936 0.78415579433561 0.75000000000000 15.999 > 15 60 O 0.76233399966936 0.78415579433561 0.75000000000000 15.999 > 15 61 O 0.23766600033064 0.21584420566439 0.25000000000000 15.999 > 16 62 O 0.73766600033064 0.21584420566439 0.25000000000000 15.999 > 16 63 O 0.23766600033064 0.71584420566439 0.25000000000000 15.999 > 16 64 O 0.73766600033064 0.71584420566439 0.25000000000000 15.999 > 16 65 O 0.28415579433561 0.02182179466625 0.25000000000000 15.999 > 17 66 O 0.78415579433561 0.02182179466625 0.25000000000000 15.999 > 17 67 O 0.28415579433561 0.52182179466625 0.25000000000000 15.999 > 17 68 O 0.78415579433561 0.52182179466625 0.25000000000000 15.999 > 17 69 O 0.02182179466625 0.23766600033064 0.75000000000000 15.999 > 18 70 O 0.52182179466625 0.23766600033064 0.75000000000000 15.999 > 18 71 O 0.02182179466625 0.73766600033064 0.75000000000000 15.999 > 18 72 O 0.52182179466625 0.73766600033064 0.75000000000000 15.999 > 18 *73 O 0.17637329722765 0.05658048423819 0.09895027064956 15.999 > 19 74 O 0.67637329722765 0.05658048423819 0.09895027064956 15.999 > 19 75 O 0.17637329722765 0.55658048423819 0.09895027064956 15.999 > 19 76 O 0.67637329722765 0.55658048423819 0.09895027064956 15.999 > 19 77 O 0.11979281298946 0.17637329722765 0.59895027064956 15.999 > 20 78 O 0.61979281298946 0.17637329722765 0.59895027064956 15.999 > 20 79 O 0.11979281298946 0.67637329722765 0.59895027064956 15.999 > 20 80 O 0.61979281298946 0.67637329722765 0.59895027064956 15.999 > 20 81 O 0.05658048423819 0.38020718701054 0.59895027064956 15.999 > 21 82 O 0.55658048423819 0.38020718701054 0.59895027064956 15.999 > 21 83 O 0.05658048423819 0.88020718701054 0.59895027064956 15.999 > 21 84 O 0.55658048423819 0.88020718701054 0.59895027064956 15.999 > 21 85 O 0.44341951576181 0.11979281298946 0.09895027064956 15.999 > 22 86 O 0.94341951576181 0.11979281298946 0.09895027064956 15.999 > 22 87 O 0.44341951576181 0.61979281298946 0.09895027064956 15.999 > 22 88 O 0.94341951576181 0.61979281298946 0.09895027064956 15.999 > 22 89 O 0.38020718701054 0.32362670277235 0.09895027064956 15.999 > 23 90 O 0.88020718701054 0.32362670277235 0.09895027064956 15.999 > 23 91 O 0.38020718701054 0.82362670277235 0.09895027064956 15.999 > 23 92 O 0.88020718701054 0.82362670277235 0.09895027064956 15.999 > 23 93 O 0.32362670277235 0.44341951576181 0.59895027064956 15.999 > 24 94 O 0.82362670277235 0.44341951576181 0.59895027064956 15.999 > 24 95 O 0.32362670277235 0.94341951576181 0.59895027064956 15.999 > 24 96 O 0.82362670277235 0.94341951576181 0.59895027064956 15.999 > 24 97 O 0.32362670277235 0.44341951576181 0.90104972935044 15.999 > 25 98 O 0.82362670277235 0.44341951576181 0.90104972935044 15.999 > 25 99 O 0.32362670277235 0.94341951576181 0.90104972935044 15.999 > 25 100 O 0.82362670277235 0.94341951576181 0.90104972935044 15.999 > 25 101 O 0.38020718701054 0.32362670277235 0.40104972935044 15.999 > 26 102 O 0.88020718701054 0.32362670277235 0.40104972935044 15.999 > 26 103 O 0.38020718701054 0.82362670277235 0.40104972935044 15.999 > 26 104 O 0.88020718701054 0.82362670277235 0.40104972935044 15.999 > 26 105 O 0.44341951576181 0.11979281298946 0.40104972935044 15.999 > 27 106 O 0.94341951576181 0.11979281298946 0.40104972935044 15.999 > 27 107 O 0.44341951576181 0.61979281298946 0.40104972935044 15.999 > 27 108 O 0.94341951576181 0.61979281298946 0.40104972935044 15.999 > 27 109 O 0.05658048423819 0.38020718701054 0.90104972935044 15.999 > 28 110 O 0.55658048423819 0.38020718701054 0.90104972935044 15.999 > 28 111 O 0.05658048423819 0.88020718701054 0.90104972935044 15.999 > 28 112 O 0.55658048423819 0.88020718701054 0.90104972935044 15.999 > 28 113 O 0.11979281298946 0.17637329722765 0.90104972935044 15.999 > 29 114 O 0.61979281298946 0.17637329722765 0.90104972935044 15.999 > 29 115 O 0.11979281298946 0.67637329722765 0.90104972935044 15.999 > 29 116 O 0.61979281298946 0.67637329722765 0.90104972935044 15.999 > 29 117 O 0.17637329722765 0.05658048423819 0.40104972935044 15.999 > 30 118 O 0.67637329722765 0.05658048423819 0.40104972935044 15.999 > 30 119 O 0.17637329722765 0.55658048423819 0.40104972935044 15.999 > 30 120 O 0.67637329722765 0.55658048423819 0.40104972935044 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1647524 0.0000012 0.0000000 -0.0000012 4.1647524 0.0000000 0.0000000 0.0000000 3.7692889 -------------------------- Born effective charges -------------------------- 1 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 2 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 3 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 4 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 5 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 6 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 7 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 8 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 9 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 10 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 11 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 12 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 13 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 14 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 15 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 16 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 17 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 18 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 19 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 20 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 21 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 22 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 23 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 24 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 25 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 26 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 27 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 28 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 29 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 30 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 ---------------------------------------------------------------------------- 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: 1428 Number of blocks in projector: 806 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: 694 Use submatrix version of eigh solver. (1) Block: 500 / 694 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 694 / 694 (1) 187 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 536 Use submatrix version of eigh solver. (1) Block: 536 / 536 (2) Block: 250 / 536 (2) 246 eigenvectors found. (2) Block: 536 / 536 (2) 282 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 532 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 198 Use standard eigh solver. Tree of FC basis block matrices: - (1428, 1403), data: False |-- (198, 192), data: True |-- (536, 532), data: False |-- (536, 532), data: False |-- (536, 4), data: (536, 8) @ (8, 4) |-- (286, 282), data: True |-- (250, 246), data: True |-- (694, 679), data: False |-- (694, 7), data: (694, 22) @ (22, 7) |-- (194, 187), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 2.007 Solver_block: 200 / 320 - Time: 1.992 Solver_block: 300 / 320 - Time: 2.001 Solver_block: 320 / 320 - Time: 0.485 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 (yy) -0.00000000 (yy) 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: 1428 Number of blocks in projector: 806 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: 694 Use submatrix version of eigh solver. (1) Block: 500 / 694 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 694 / 694 (1) 187 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 536 Use submatrix version of eigh solver. (1) Block: 536 / 536 (2) Block: 250 / 536 (2) 246 eigenvectors found. (2) Block: 536 / 536 (2) 282 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 532 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 198 Use standard eigh solver. Tree of FC basis block matrices: - (1428, 1403), data: False |-- (198, 192), data: True |-- (536, 532), data: False |-- (536, 532), data: False |-- (536, 4), data: (536, 8) @ (8, 4) |-- (286, 282), data: True |-- (250, 246), data: True |-- (694, 679), data: False |-- (694, 7), data: (694, 22) @ (22, 7) |-- (194, 187), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:07:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:07:56]------------------------- 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_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.062757022275294 0.000000000000000 0.000000000000000 b -3.031378511137647 5.250501598262902 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.12074400073986 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62074400073986 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87925599926014 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37925599926014 137.327 7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 9 Ta 0.33333333333333 0.66666666666667 0.84527168735609 180.948 10 Ta 0.66666666666667 0.33333333333333 0.34527168735609 180.948 11 Ta 0.66666666666667 0.33333333333333 0.15472831264391 180.948 12 Ta 0.33333333333333 0.66666666666667 0.65472831264391 180.948 13 O 0.95635641066751 0.52466799933872 0.25000000000000 15.999 14 O 0.43168841132878 0.95635641066751 0.75000000000000 15.999 15 O 0.52466799933872 0.56831158867122 0.75000000000000 15.999 16 O 0.47533200066128 0.43168841132878 0.25000000000000 15.999 17 O 0.56831158867122 0.04364358933249 0.25000000000000 15.999 18 O 0.04364358933249 0.47533200066128 0.75000000000000 15.999 19 O 0.35274659445529 0.11316096847637 0.09895027064956 15.999 20 O 0.23958562597892 0.35274659445529 0.59895027064956 15.999 21 O 0.11316096847637 0.76041437402108 0.59895027064956 15.999 22 O 0.88683903152363 0.23958562597892 0.09895027064956 15.999 23 O 0.76041437402108 0.64725340554471 0.09895027064956 15.999 24 O 0.64725340554471 0.88683903152363 0.59895027064956 15.999 25 O 0.64725340554471 0.88683903152363 0.90104972935044 15.999 26 O 0.76041437402108 0.64725340554471 0.40104972935044 15.999 27 O 0.88683903152363 0.23958562597892 0.40104972935044 15.999 28 O 0.11316096847637 0.76041437402108 0.90104972935044 15.999 29 O 0.23958562597892 0.35274659445529 0.90104972935044 15.999 30 O 0.35274659445529 0.11316096847637 0.40104972935044 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.125514044550588 0.000000000000000 0.000000000000000 b -6.062757022275294 10.501003196525804 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 5 9 Ba 0.16666666666667 0.33333333333333 0.12074400073986 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.12074400073986 137.327 > 9 11 Ba 0.16666666666667 0.83333333333333 0.12074400073986 137.327 > 9 12 Ba 0.66666666666667 0.83333333333333 0.12074400073986 137.327 > 9 13 Ba 0.33333333333333 0.16666666666667 0.62074400073986 137.327 > 13 14 Ba 0.83333333333333 0.16666666666667 0.62074400073986 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.62074400073986 137.327 > 13 16 Ba 0.83333333333333 0.66666666666667 0.62074400073986 137.327 > 13 17 Ba 0.33333333333333 0.16666666666667 0.87925599926014 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.87925599926014 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.87925599926014 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.87925599926014 137.327 > 17 21 Ba 0.16666666666667 0.33333333333333 0.37925599926014 137.327 > 21 22 Ba 0.66666666666667 0.33333333333333 0.37925599926014 137.327 > 21 23 Ba 0.16666666666667 0.83333333333333 0.37925599926014 137.327 > 21 24 Ba 0.66666666666667 0.83333333333333 0.37925599926014 137.327 > 21 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 29 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 29 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 29 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 29 33 Ta 0.16666666666667 0.33333333333333 0.84527168735609 180.948 > 33 34 Ta 0.66666666666667 0.33333333333333 0.84527168735609 180.948 > 33 35 Ta 0.16666666666667 0.83333333333333 0.84527168735609 180.948 > 33 36 Ta 0.66666666666667 0.83333333333333 0.84527168735609 180.948 > 33 37 Ta 0.33333333333333 0.16666666666667 0.34527168735609 180.948 > 37 38 Ta 0.83333333333333 0.16666666666667 0.34527168735609 180.948 > 37 39 Ta 0.33333333333333 0.66666666666667 0.34527168735609 180.948 > 37 40 Ta 0.83333333333333 0.66666666666667 0.34527168735609 180.948 > 37 41 Ta 0.33333333333333 0.16666666666667 0.15472831264391 180.948 > 41 42 Ta 0.83333333333333 0.16666666666667 0.15472831264391 180.948 > 41 43 Ta 0.33333333333333 0.66666666666667 0.15472831264391 180.948 > 41 44 Ta 0.83333333333333 0.66666666666667 0.15472831264391 180.948 > 41 45 Ta 0.16666666666667 0.33333333333333 0.65472831264391 180.948 > 45 46 Ta 0.66666666666667 0.33333333333333 0.65472831264391 180.948 > 45 47 Ta 0.16666666666667 0.83333333333333 0.65472831264391 180.948 > 45 48 Ta 0.66666666666667 0.83333333333333 0.65472831264391 180.948 > 45 49 O 0.47817820533375 0.26233399966936 0.25000000000000 15.999 > 49 50 O 0.97817820533375 0.26233399966936 0.25000000000000 15.999 > 49 51 O 0.47817820533375 0.76233399966936 0.25000000000000 15.999 > 49 52 O 0.97817820533375 0.76233399966936 0.25000000000000 15.999 > 49 53 O 0.21584420566439 0.47817820533375 0.75000000000000 15.999 > 53 54 O 0.71584420566439 0.47817820533375 0.75000000000000 15.999 > 53 55 O 0.21584420566439 0.97817820533375 0.75000000000000 15.999 > 53 56 O 0.71584420566439 0.97817820533375 0.75000000000000 15.999 > 53 57 O 0.26233399966936 0.28415579433561 0.75000000000000 15.999 > 57 58 O 0.76233399966936 0.28415579433561 0.75000000000000 15.999 > 57 59 O 0.26233399966936 0.78415579433561 0.75000000000000 15.999 > 57 60 O 0.76233399966936 0.78415579433561 0.75000000000000 15.999 > 57 61 O 0.23766600033064 0.21584420566439 0.25000000000000 15.999 > 61 62 O 0.73766600033064 0.21584420566439 0.25000000000000 15.999 > 61 63 O 0.23766600033064 0.71584420566439 0.25000000000000 15.999 > 61 64 O 0.73766600033064 0.71584420566439 0.25000000000000 15.999 > 61 65 O 0.28415579433561 0.02182179466625 0.25000000000000 15.999 > 65 66 O 0.78415579433561 0.02182179466625 0.25000000000000 15.999 > 65 67 O 0.28415579433561 0.52182179466625 0.25000000000000 15.999 > 65 68 O 0.78415579433561 0.52182179466625 0.25000000000000 15.999 > 65 69 O 0.02182179466625 0.23766600033064 0.75000000000000 15.999 > 69 70 O 0.52182179466625 0.23766600033064 0.75000000000000 15.999 > 69 71 O 0.02182179466625 0.73766600033064 0.75000000000000 15.999 > 69 72 O 0.52182179466625 0.73766600033064 0.75000000000000 15.999 > 69 73 O 0.17637329722765 0.05658048423819 0.09895027064956 15.999 > 73 74 O 0.67637329722765 0.05658048423819 0.09895027064956 15.999 > 73 75 O 0.17637329722765 0.55658048423819 0.09895027064956 15.999 > 73 76 O 0.67637329722765 0.55658048423819 0.09895027064956 15.999 > 73 77 O 0.11979281298946 0.17637329722765 0.59895027064956 15.999 > 77 78 O 0.61979281298946 0.17637329722765 0.59895027064956 15.999 > 77 79 O 0.11979281298946 0.67637329722765 0.59895027064956 15.999 > 77 80 O 0.61979281298946 0.67637329722765 0.59895027064956 15.999 > 77 81 O 0.05658048423819 0.38020718701054 0.59895027064956 15.999 > 81 82 O 0.55658048423819 0.38020718701054 0.59895027064956 15.999 > 81 83 O 0.05658048423819 0.88020718701054 0.59895027064956 15.999 > 81 84 O 0.55658048423819 0.88020718701054 0.59895027064956 15.999 > 81 85 O 0.44341951576181 0.11979281298946 0.09895027064956 15.999 > 85 86 O 0.94341951576181 0.11979281298946 0.09895027064956 15.999 > 85 87 O 0.44341951576181 0.61979281298946 0.09895027064956 15.999 > 85 88 O 0.94341951576181 0.61979281298946 0.09895027064956 15.999 > 85 89 O 0.38020718701054 0.32362670277235 0.09895027064956 15.999 > 89 90 O 0.88020718701054 0.32362670277235 0.09895027064956 15.999 > 89 91 O 0.38020718701054 0.82362670277235 0.09895027064956 15.999 > 89 92 O 0.88020718701054 0.82362670277235 0.09895027064956 15.999 > 89 93 O 0.32362670277235 0.44341951576181 0.59895027064956 15.999 > 93 94 O 0.82362670277235 0.44341951576181 0.59895027064956 15.999 > 93 95 O 0.32362670277235 0.94341951576181 0.59895027064956 15.999 > 93 96 O 0.82362670277235 0.94341951576181 0.59895027064956 15.999 > 93 97 O 0.32362670277235 0.44341951576181 0.90104972935044 15.999 > 97 98 O 0.82362670277235 0.44341951576181 0.90104972935044 15.999 > 97 99 O 0.32362670277235 0.94341951576181 0.90104972935044 15.999 > 97 100 O 0.82362670277235 0.94341951576181 0.90104972935044 15.999 > 97 101 O 0.38020718701054 0.32362670277235 0.40104972935044 15.999 > 101 102 O 0.88020718701054 0.32362670277235 0.40104972935044 15.999 > 101 103 O 0.38020718701054 0.82362670277235 0.40104972935044 15.999 > 101 104 O 0.88020718701054 0.82362670277235 0.40104972935044 15.999 > 101 105 O 0.44341951576181 0.11979281298946 0.40104972935044 15.999 > 105 106 O 0.94341951576181 0.11979281298946 0.40104972935044 15.999 > 105 107 O 0.44341951576181 0.61979281298946 0.40104972935044 15.999 > 105 108 O 0.94341951576181 0.61979281298946 0.40104972935044 15.999 > 105 109 O 0.05658048423819 0.38020718701054 0.90104972935044 15.999 > 109 110 O 0.55658048423819 0.38020718701054 0.90104972935044 15.999 > 109 111 O 0.05658048423819 0.88020718701054 0.90104972935044 15.999 > 109 112 O 0.55658048423819 0.88020718701054 0.90104972935044 15.999 > 109 113 O 0.11979281298946 0.17637329722765 0.90104972935044 15.999 > 113 114 O 0.61979281298946 0.17637329722765 0.90104972935044 15.999 > 113 115 O 0.11979281298946 0.67637329722765 0.90104972935044 15.999 > 113 116 O 0.61979281298946 0.67637329722765 0.90104972935044 15.999 > 113 117 O 0.17637329722765 0.05658048423819 0.40104972935044 15.999 > 117 118 O 0.67637329722765 0.05658048423819 0.40104972935044 15.999 > 117 119 O 0.17637329722765 0.55658048423819 0.40104972935044 15.999 > 117 120 O 0.67637329722765 0.55658048423819 0.40104972935044 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1647524 0.0000012 0.0000000 -0.0000012 4.1647524 0.0000000 0.0000000 0.0000000 3.7692889 -------------------------- Born effective charges -------------------------- 1 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 2 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 3 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 4 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 5 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 6 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 7 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 8 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 9 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 10 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 11 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 12 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 13 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 14 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 15 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 16 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 17 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 18 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 19 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 20 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 21 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 22 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 23 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 24 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 25 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 26 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 27 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 28 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 29 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 30 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 ---------------------------------------------------------------------------- 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[ 9, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000008 (yx) -0.00000008 (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 2026-01-08 10:08:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:08:17]------------------------- 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_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.062757022275294 0.000000000000000 0.000000000000000 b -3.031378511137647 5.250501598262902 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.12074400073986 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62074400073986 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87925599926014 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37925599926014 137.327 7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 9 Ta 0.33333333333333 0.66666666666667 0.84527168735609 180.948 10 Ta 0.66666666666667 0.33333333333333 0.34527168735609 180.948 11 Ta 0.66666666666667 0.33333333333333 0.15472831264391 180.948 12 Ta 0.33333333333333 0.66666666666667 0.65472831264391 180.948 13 O 0.95635641066751 0.52466799933872 0.25000000000000 15.999 14 O 0.43168841132878 0.95635641066751 0.75000000000000 15.999 15 O 0.52466799933872 0.56831158867122 0.75000000000000 15.999 16 O 0.47533200066128 0.43168841132878 0.25000000000000 15.999 17 O 0.56831158867122 0.04364358933249 0.25000000000000 15.999 18 O 0.04364358933249 0.47533200066128 0.75000000000000 15.999 19 O 0.35274659445529 0.11316096847637 0.09895027064956 15.999 20 O 0.23958562597892 0.35274659445529 0.59895027064956 15.999 21 O 0.11316096847637 0.76041437402108 0.59895027064956 15.999 22 O 0.88683903152363 0.23958562597892 0.09895027064956 15.999 23 O 0.76041437402108 0.64725340554471 0.09895027064956 15.999 24 O 0.64725340554471 0.88683903152363 0.59895027064956 15.999 25 O 0.64725340554471 0.88683903152363 0.90104972935044 15.999 26 O 0.76041437402108 0.64725340554471 0.40104972935044 15.999 27 O 0.88683903152363 0.23958562597892 0.40104972935044 15.999 28 O 0.11316096847637 0.76041437402108 0.90104972935044 15.999 29 O 0.23958562597892 0.35274659445529 0.90104972935044 15.999 30 O 0.35274659445529 0.11316096847637 0.40104972935044 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.125514044550588 0.000000000000000 0.000000000000000 b -6.062757022275294 10.501003196525804 0.000000000000000 c 0.000000000000000 0.000000000000000 15.470257920000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 5 9 Ba 0.16666666666667 0.33333333333333 0.12074400073986 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.12074400073986 137.327 > 9 11 Ba 0.16666666666667 0.83333333333333 0.12074400073986 137.327 > 9 12 Ba 0.66666666666667 0.83333333333333 0.12074400073986 137.327 > 9 13 Ba 0.33333333333333 0.16666666666667 0.62074400073986 137.327 > 13 14 Ba 0.83333333333333 0.16666666666667 0.62074400073986 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.62074400073986 137.327 > 13 16 Ba 0.83333333333333 0.66666666666667 0.62074400073986 137.327 > 13 17 Ba 0.33333333333333 0.16666666666667 0.87925599926014 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.87925599926014 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.87925599926014 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.87925599926014 137.327 > 17 21 Ba 0.16666666666667 0.33333333333333 0.37925599926014 137.327 > 21 22 Ba 0.66666666666667 0.33333333333333 0.37925599926014 137.327 > 21 23 Ba 0.16666666666667 0.83333333333333 0.37925599926014 137.327 > 21 24 Ba 0.66666666666667 0.83333333333333 0.37925599926014 137.327 > 21 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 29 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 29 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 29 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 29 33 Ta 0.16666666666667 0.33333333333333 0.84527168735609 180.948 > 33 34 Ta 0.66666666666667 0.33333333333333 0.84527168735609 180.948 > 33 35 Ta 0.16666666666667 0.83333333333333 0.84527168735609 180.948 > 33 36 Ta 0.66666666666667 0.83333333333333 0.84527168735609 180.948 > 33 37 Ta 0.33333333333333 0.16666666666667 0.34527168735609 180.948 > 37 38 Ta 0.83333333333333 0.16666666666667 0.34527168735609 180.948 > 37 39 Ta 0.33333333333333 0.66666666666667 0.34527168735609 180.948 > 37 40 Ta 0.83333333333333 0.66666666666667 0.34527168735609 180.948 > 37 41 Ta 0.33333333333333 0.16666666666667 0.15472831264391 180.948 > 41 42 Ta 0.83333333333333 0.16666666666667 0.15472831264391 180.948 > 41 43 Ta 0.33333333333333 0.66666666666667 0.15472831264391 180.948 > 41 44 Ta 0.83333333333333 0.66666666666667 0.15472831264391 180.948 > 41 45 Ta 0.16666666666667 0.33333333333333 0.65472831264391 180.948 > 45 46 Ta 0.66666666666667 0.33333333333333 0.65472831264391 180.948 > 45 47 Ta 0.16666666666667 0.83333333333333 0.65472831264391 180.948 > 45 48 Ta 0.66666666666667 0.83333333333333 0.65472831264391 180.948 > 45 49 O 0.47817820533375 0.26233399966936 0.25000000000000 15.999 > 49 50 O 0.97817820533375 0.26233399966936 0.25000000000000 15.999 > 49 51 O 0.47817820533375 0.76233399966936 0.25000000000000 15.999 > 49 52 O 0.97817820533375 0.76233399966936 0.25000000000000 15.999 > 49 53 O 0.21584420566439 0.47817820533375 0.75000000000000 15.999 > 53 54 O 0.71584420566439 0.47817820533375 0.75000000000000 15.999 > 53 55 O 0.21584420566439 0.97817820533375 0.75000000000000 15.999 > 53 56 O 0.71584420566439 0.97817820533375 0.75000000000000 15.999 > 53 57 O 0.26233399966936 0.28415579433561 0.75000000000000 15.999 > 57 58 O 0.76233399966936 0.28415579433561 0.75000000000000 15.999 > 57 59 O 0.26233399966936 0.78415579433561 0.75000000000000 15.999 > 57 60 O 0.76233399966936 0.78415579433561 0.75000000000000 15.999 > 57 61 O 0.23766600033064 0.21584420566439 0.25000000000000 15.999 > 61 62 O 0.73766600033064 0.21584420566439 0.25000000000000 15.999 > 61 63 O 0.23766600033064 0.71584420566439 0.25000000000000 15.999 > 61 64 O 0.73766600033064 0.71584420566439 0.25000000000000 15.999 > 61 65 O 0.28415579433561 0.02182179466625 0.25000000000000 15.999 > 65 66 O 0.78415579433561 0.02182179466625 0.25000000000000 15.999 > 65 67 O 0.28415579433561 0.52182179466625 0.25000000000000 15.999 > 65 68 O 0.78415579433561 0.52182179466625 0.25000000000000 15.999 > 65 69 O 0.02182179466625 0.23766600033064 0.75000000000000 15.999 > 69 70 O 0.52182179466625 0.23766600033064 0.75000000000000 15.999 > 69 71 O 0.02182179466625 0.73766600033064 0.75000000000000 15.999 > 69 72 O 0.52182179466625 0.73766600033064 0.75000000000000 15.999 > 69 73 O 0.17637329722765 0.05658048423819 0.09895027064956 15.999 > 73 74 O 0.67637329722765 0.05658048423819 0.09895027064956 15.999 > 73 75 O 0.17637329722765 0.55658048423819 0.09895027064956 15.999 > 73 76 O 0.67637329722765 0.55658048423819 0.09895027064956 15.999 > 73 77 O 0.11979281298946 0.17637329722765 0.59895027064956 15.999 > 77 78 O 0.61979281298946 0.17637329722765 0.59895027064956 15.999 > 77 79 O 0.11979281298946 0.67637329722765 0.59895027064956 15.999 > 77 80 O 0.61979281298946 0.67637329722765 0.59895027064956 15.999 > 77 81 O 0.05658048423819 0.38020718701054 0.59895027064956 15.999 > 81 82 O 0.55658048423819 0.38020718701054 0.59895027064956 15.999 > 81 83 O 0.05658048423819 0.88020718701054 0.59895027064956 15.999 > 81 84 O 0.55658048423819 0.88020718701054 0.59895027064956 15.999 > 81 85 O 0.44341951576181 0.11979281298946 0.09895027064956 15.999 > 85 86 O 0.94341951576181 0.11979281298946 0.09895027064956 15.999 > 85 87 O 0.44341951576181 0.61979281298946 0.09895027064956 15.999 > 85 88 O 0.94341951576181 0.61979281298946 0.09895027064956 15.999 > 85 89 O 0.38020718701054 0.32362670277235 0.09895027064956 15.999 > 89 90 O 0.88020718701054 0.32362670277235 0.09895027064956 15.999 > 89 91 O 0.38020718701054 0.82362670277235 0.09895027064956 15.999 > 89 92 O 0.88020718701054 0.82362670277235 0.09895027064956 15.999 > 89 93 O 0.32362670277235 0.44341951576181 0.59895027064956 15.999 > 93 94 O 0.82362670277235 0.44341951576181 0.59895027064956 15.999 > 93 95 O 0.32362670277235 0.94341951576181 0.59895027064956 15.999 > 93 96 O 0.82362670277235 0.94341951576181 0.59895027064956 15.999 > 93 97 O 0.32362670277235 0.44341951576181 0.90104972935044 15.999 > 97 98 O 0.82362670277235 0.44341951576181 0.90104972935044 15.999 > 97 99 O 0.32362670277235 0.94341951576181 0.90104972935044 15.999 > 97 100 O 0.82362670277235 0.94341951576181 0.90104972935044 15.999 > 97 101 O 0.38020718701054 0.32362670277235 0.40104972935044 15.999 > 101 102 O 0.88020718701054 0.32362670277235 0.40104972935044 15.999 > 101 103 O 0.38020718701054 0.82362670277235 0.40104972935044 15.999 > 101 104 O 0.88020718701054 0.82362670277235 0.40104972935044 15.999 > 101 105 O 0.44341951576181 0.11979281298946 0.40104972935044 15.999 > 105 106 O 0.94341951576181 0.11979281298946 0.40104972935044 15.999 > 105 107 O 0.44341951576181 0.61979281298946 0.40104972935044 15.999 > 105 108 O 0.94341951576181 0.61979281298946 0.40104972935044 15.999 > 105 109 O 0.05658048423819 0.38020718701054 0.90104972935044 15.999 > 109 110 O 0.55658048423819 0.38020718701054 0.90104972935044 15.999 > 109 111 O 0.05658048423819 0.88020718701054 0.90104972935044 15.999 > 109 112 O 0.55658048423819 0.88020718701054 0.90104972935044 15.999 > 109 113 O 0.11979281298946 0.17637329722765 0.90104972935044 15.999 > 113 114 O 0.61979281298946 0.17637329722765 0.90104972935044 15.999 > 113 115 O 0.11979281298946 0.67637329722765 0.90104972935044 15.999 > 113 116 O 0.61979281298946 0.67637329722765 0.90104972935044 15.999 > 113 117 O 0.17637329722765 0.05658048423819 0.40104972935044 15.999 > 117 118 O 0.67637329722765 0.05658048423819 0.40104972935044 15.999 > 117 119 O 0.17637329722765 0.55658048423819 0.40104972935044 15.999 > 117 120 O 0.67637329722765 0.55658048423819 0.40104972935044 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1647524 0.0000012 0.0000000 -0.0000012 4.1647524 0.0000000 0.0000000 0.0000000 3.7692889 -------------------------- Born effective charges -------------------------- 1 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 2 Ba 3.0165553 -0.0085113 0.0000000 0.0085113 3.0165553 -0.0000000 -0.0000000 0.0000000 1.8691173 3 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 4 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 5 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 6 Ba 3.0369342 0.1004581 0.0000000 -0.1004581 3.0369342 -0.0000000 -0.0000000 0.0000000 2.2650083 7 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 8 Sr 2.8265810 -0.1881355 0.0000000 0.1881355 2.8265810 -0.0000000 -0.0000000 0.0000000 3.6092329 9 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 10 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 11 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 12 Ta 5.1060923 -0.0981784 0.0000000 0.0981784 5.1060923 -0.0000000 -0.0000000 0.0000000 4.6354601 13 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 14 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 15 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 16 O -2.9352274 0.4252449 0.0000000 0.3982093 -1.8478264 -0.0000000 -0.0000000 0.0000000 -2.4175154 17 O -1.7631105 0.2785127 0.0000000 0.2514771 -3.0199433 -0.0000000 -0.0000000 0.0000000 -2.4175154 18 O -2.4762428 -0.6632042 0.0000000 -0.6902398 -2.3068110 -0.0000000 -0.0000000 0.0000000 -2.4175154 19 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 20 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 21 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 22 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 23 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 24 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 25 O -2.4847410 -0.7622643 -0.6975561 -0.8127756 -2.5001286 -0.5583545 -0.8273262 -0.6219863 -2.0044568 26 O -1.8142694 0.4256787 0.1347711 0.3751674 -3.1706002 -0.8832786 0.1249929 -1.0274787 -2.0044568 27 O -3.1782940 0.4123526 -0.8323272 0.3618413 -1.8065756 0.3249241 -0.9523191 0.4054924 -2.0044568 28 O -3.1782940 0.4123526 0.8323272 0.3618413 -1.8065756 -0.3249241 0.9523191 -0.4054924 -2.0044568 29 O -1.8142694 0.4256787 -0.1347711 0.3751674 -3.1706002 0.8832786 -0.1249929 1.0274787 -2.0044568 30 O -2.4847410 -0.7622643 0.6975561 -0.8127756 -2.5001286 0.5583545 0.8273262 0.6219863 -2.0044568 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) 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 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 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 1.017 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.885 ( 0.000 0.000 0.000) 0.000 8.885 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.590 ( 0.000 0.000 0.000) 0.000 9.590 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.253 ( 0.000 0.000 0.000) 0.000 10.527 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.137 ( 0.000 0.000 0.000) 0.000 13.143 ( 0.000 0.000 0.000) 0.000 13.143 ( 0.000 0.000 0.000) 0.000 14.646 ( 0.000 0.000 0.000) 0.000 15.934 ( 0.000 0.000 0.000) 0.000 15.936 ( 0.000 0.000 0.000) 0.000 17.242 ( 0.000 0.000 0.000) 0.000 19.407 ( 0.000 0.000 0.000) 0.000 19.407 ( 0.000 0.000 0.000) 0.000 19.410 ( 0.000 0.000 0.000) 0.000 19.410 ( 0.000 0.000 0.000) 0.000 19.618 ( 0.000 0.000 0.000) 0.000 19.618 ( 0.000 0.000 0.000) 0.000 19.620 ( 0.000 0.000 0.000) 0.000 19.620 ( 0.000 0.000 0.000) 0.000 22.818 ( 0.000 0.000 0.000) 0.000 23.888 ( 0.000 0.000 0.000) 0.000 23.918 ( 0.000 0.000 0.000) 0.000 24.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 19.633 11.433 0.000) 22.719 0.469 ( 22.248 12.174 0.000) 25.361 0.895 ( -10.002 -1.643 0.000) 10.136 0.927 ( 39.443 23.267 0.000) 45.794 1.085 ( 12.100 -11.822 0.000) 16.917 1.164 ( -1.902 16.486 0.000) 16.596 1.309 ( 8.803 1.327 0.000) 8.902 1.389 ( 8.777 8.404 0.000) 12.152 1.424 ( 12.860 3.592 0.000) 13.352 1.580 ( 17.881 11.371 0.000) 21.190 1.783 ( -0.011 -0.043 0.000) 0.044 2.362 ( -2.126 -1.224 0.000) 2.453 2.430 ( -2.895 -1.679 0.000) 3.347 2.465 ( -4.481 -2.612 0.000) 5.186 2.562 ( -8.702 -4.868 0.000) 9.971 2.776 ( -3.853 -2.246 0.000) 4.460 2.862 ( -3.929 -2.389 0.000) 4.598 2.925 ( -0.323 -1.589 0.000) 1.622 3.063 ( -2.143 6.290 0.000) 6.646 3.091 ( 3.755 -2.992 0.000) 4.802 3.440 ( -2.737 0.226 0.000) 2.746 3.606 ( -2.810 -3.400 0.000) 4.411 3.615 ( 7.729 -4.438 0.000) 8.912 3.636 ( -7.732 1.993 0.000) 7.985 3.680 ( -0.798 -1.750 0.000) 1.923 3.779 ( -4.795 0.874 0.000) 4.874 3.796 ( -3.067 -4.635 0.000) 5.558 3.808 ( -5.069 3.528 0.000) 6.176 3.851 ( 3.886 -2.204 0.000) 4.468 4.151 ( -11.982 -7.672 0.000) 14.228 4.312 ( -2.544 -0.348 0.000) 2.567 4.399 ( -7.435 -4.358 0.000) 8.618 4.435 ( 3.095 2.663 0.000) 4.083 4.505 ( 1.747 1.058 0.000) 2.043 4.562 ( 2.790 -0.360 0.000) 2.814 4.810 ( -2.476 -0.405 0.000) 2.509 4.973 ( 6.511 4.579 0.000) 7.960 5.171 ( 5.332 2.720 0.000) 5.986 5.235 ( 11.693 4.359 0.000) 12.479 5.365 ( 6.277 5.403 0.000) 8.282 5.465 ( 10.199 4.909 0.000) 11.319 5.479 ( -2.331 -0.180 0.000) 2.338 5.540 ( 3.728 1.961 0.000) 4.213 5.929 ( -4.571 -2.688 0.000) 5.303 6.213 ( 1.517 0.872 0.000) 1.750 6.652 ( -1.767 -1.049 0.000) 2.055 6.720 ( -0.244 -0.099 0.000) 0.263 6.886 ( -3.770 -2.049 0.000) 4.291 7.763 ( -1.566 -0.855 0.000) 1.784 7.833 ( -1.337 -0.731 0.000) 1.524 8.441 ( 1.093 0.629 0.000) 1.261 8.870 ( -1.305 -0.744 0.000) 1.503 8.915 ( 2.454 1.403 0.000) 2.827 9.094 ( -5.323 -2.354 0.000) 5.821 9.158 ( 4.943 1.469 0.000) 5.157 9.222 ( 3.610 1.894 0.000) 4.076 9.287 ( 0.041 0.826 0.000) 0.827 9.344 ( -1.588 -0.979 0.000) 1.866 9.414 ( 4.433 2.627 0.000) 5.153 9.417 ( 2.335 0.997 0.000) 2.539 9.578 ( -0.967 -0.264 0.000) 1.003 9.617 ( 3.532 1.730 0.000) 3.933 9.997 ( -2.960 -1.713 0.000) 3.420 10.197 ( -4.592 -2.680 0.000) 5.317 10.895 ( 27.967 16.242 0.000) 32.342 11.740 ( 6.148 3.905 0.000) 7.284 12.712 ( -0.927 -1.333 0.000) 1.624 12.723 ( -1.783 -0.617 0.000) 1.887 12.820 ( 6.990 4.202 0.000) 8.156 13.135 ( -0.147 -0.099 0.000) 0.177 13.139 ( -0.275 -0.187 0.000) 0.333 13.142 ( -0.015 0.024 0.000) 0.028 13.175 ( 3.212 1.863 0.000) 3.713 13.232 ( 7.037 4.057 0.000) 8.122 14.577 ( -6.039 -3.486 0.000) 6.973 15.872 ( -5.426 -3.147 0.000) 6.272 15.875 ( -5.493 -3.157 0.000) 6.336 16.519 ( -49.553 -28.613 0.000) 57.221 19.420 ( 1.207 0.736 0.000) 1.414 19.421 ( 1.001 0.582 0.000) 1.157 19.617 ( -0.127 0.055 0.000) 0.139 19.620 ( -0.002 -0.025 0.000) 0.025 19.665 ( 3.714 2.202 0.000) 4.317 19.699 ( 6.858 3.841 0.000) 7.860 20.027 ( 40.898 23.576 0.000) 47.206 22.200 ( 2.429 1.366 0.000) 2.786 22.817 ( -0.069 -0.038 0.000) 0.079 23.823 ( -5.716 -3.300 0.000) 6.600 23.868 ( -4.232 -2.428 0.000) 4.879 24.128 ( -2.862 -1.658 0.000) 3.307 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -9.465 3.655 0.000) 10.146 0.892 ( 18.024 9.470 0.000) 20.360 0.947 ( 21.421 11.330 0.000) 24.233 1.163 ( 10.440 -10.300 0.000) 14.666 1.363 ( 1.943 17.308 0.000) 17.416 1.429 ( 10.759 1.848 0.000) 10.917 1.554 ( 3.754 5.668 0.000) 6.799 1.660 ( 7.761 2.591 0.000) 8.182 1.761 ( 3.998 -2.446 0.000) 4.687 1.777 ( 28.240 17.077 0.000) 33.002 1.975 ( 12.572 7.981 0.000) 14.891 2.305 ( -2.564 -1.434 0.000) 2.938 2.360 ( -1.898 -1.572 0.000) 2.464 2.376 ( -3.062 -1.582 0.000) 3.447 2.507 ( 1.335 2.592 0.000) 2.916 2.687 ( -2.739 -2.419 0.000) 3.655 2.767 ( -3.510 -2.889 0.000) 4.546 2.863 ( -6.550 -1.745 0.000) 6.779 3.012 ( -5.977 0.195 0.000) 5.981 3.054 ( -3.137 -4.763 0.000) 5.703 3.355 ( -7.442 2.679 0.000) 7.909 3.397 ( -11.585 -8.019 0.000) 14.089 3.438 ( -9.686 -7.513 0.000) 12.258 3.549 ( -0.384 -3.985 0.000) 4.004 3.673 ( -4.507 -7.755 0.000) 8.969 3.676 ( -3.772 -4.963 0.000) 6.234 3.753 ( -0.644 -2.506 0.000) 2.588 3.809 ( -0.168 6.622 0.000) 6.624 3.945 ( -5.070 1.418 0.000) 5.264 4.065 ( 7.516 -1.707 0.000) 7.707 4.236 ( -1.399 4.054 0.000) 4.289 4.258 ( -5.859 3.820 0.000) 6.994 4.473 ( 3.003 -14.162 0.000) 14.477 4.580 ( 5.865 2.148 0.000) 6.246 4.597 ( 3.269 7.871 0.000) 8.523 4.848 ( 3.217 4.354 0.000) 5.413 5.125 ( 4.096 7.028 0.000) 8.134 5.295 ( 9.201 -2.346 0.000) 9.496 5.377 ( -6.108 -4.128 0.000) 7.372 5.455 ( 8.742 4.980 0.000) 10.061 5.568 ( 8.057 8.552 0.000) 11.750 5.592 ( 2.915 2.699 0.000) 3.973 5.786 ( 14.719 8.019 0.000) 16.761 5.807 ( -5.412 -3.985 0.000) 6.720 6.243 ( 1.074 0.590 0.000) 1.226 6.600 ( -2.566 -1.764 0.000) 3.114 6.724 ( 0.470 0.843 0.000) 0.965 6.769 ( -6.807 -3.470 0.000) 7.641 7.720 ( -2.655 -1.270 0.000) 2.943 7.790 ( -2.796 -1.020 0.000) 2.976 8.485 ( 2.994 1.672 0.000) 3.429 8.833 ( -1.872 -1.119 0.000) 2.180 8.976 ( 2.671 1.529 0.000) 3.078 9.008 ( -1.822 -0.535 0.000) 1.899 9.242 ( 1.242 -0.059 0.000) 1.243 9.288 ( -3.353 -2.353 0.000) 4.096 9.321 ( 6.515 2.997 0.000) 7.171 9.354 ( 6.482 2.688 0.000) 7.017 9.477 ( 2.605 1.155 0.000) 2.849 9.535 ( 5.638 3.810 0.000) 6.805 9.558 ( -0.259 -0.022 0.000) 0.260 9.742 ( 7.474 4.037 0.000) 8.495 9.918 ( -3.747 -2.306 0.000) 4.400 10.081 ( -5.049 -3.228 0.000) 5.993 11.539 ( 26.678 16.624 0.000) 31.434 11.918 ( 8.354 7.150 0.000) 10.996 12.664 ( -1.762 -3.812 0.000) 4.199 12.676 ( -2.679 -1.252 0.000) 2.957 13.045 ( 12.923 7.989 0.000) 15.193 13.130 ( -0.095 -0.583 0.000) 0.591 13.134 ( -0.233 0.126 0.000) 0.266 13.147 ( 0.604 0.552 0.000) 0.818 13.257 ( 3.515 2.083 0.000) 4.086 13.444 ( 11.652 6.620 0.000) 13.402 14.400 ( -9.466 -5.461 0.000) 10.928 15.474 ( -41.924 -24.241 0.000) 48.428 15.700 ( -9.996 -5.820 0.000) 11.567 15.711 ( -9.036 -5.153 0.000) 10.402 19.453 ( 1.802 1.086 0.000) 2.104 19.459 ( 2.233 1.258 0.000) 2.563 19.618 ( -0.080 0.669 0.000) 0.673 19.620 ( 0.145 0.008 0.000) 0.146 19.765 ( 4.763 2.954 0.000) 5.604 19.883 ( 9.269 4.961 0.000) 10.514 20.861 ( 32.921 18.803 0.000) 37.912 22.277 ( 4.641 2.440 0.000) 5.243 22.816 ( -0.013 0.060 0.000) 0.061 23.650 ( -9.610 -5.556 0.000) 11.100 23.758 ( -5.276 -2.842 0.000) 5.993 24.039 ( -5.035 -3.023 0.000) 5.872 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -12.085 2.600 0.000) 12.361 1.167 ( -0.579 -2.750 0.000) 2.810 1.307 ( 14.925 8.480 0.000) 17.165 1.363 ( 15.755 9.115 0.000) 18.201 1.393 ( -10.361 1.929 0.000) 10.539 1.585 ( 8.300 0.106 0.000) 8.301 1.697 ( 8.247 4.741 0.000) 9.513 1.743 ( 9.590 -2.156 0.000) 9.829 1.895 ( 6.656 -0.019 0.000) 6.656 2.047 ( -3.203 -0.004 0.000) 3.203 2.101 ( 0.678 1.539 0.000) 1.681 2.270 ( -0.961 1.442 0.000) 1.733 2.338 ( -1.516 0.585 0.000) 1.625 2.385 ( -5.264 5.227 0.000) 7.418 2.497 ( -8.718 -1.818 0.000) 8.906 2.626 ( -2.534 -7.135 0.000) 7.571 2.724 ( 1.292 -2.165 0.000) 2.521 2.753 ( 0.880 -0.892 0.000) 1.253 2.864 ( -8.214 -4.759 0.000) 9.493 2.989 ( 1.649 -3.340 0.000) 3.725 3.219 ( -1.289 1.398 0.000) 1.901 3.332 ( -5.951 7.656 0.000) 9.696 3.337 ( 2.123 5.112 0.000) 5.535 3.489 ( -4.381 -7.946 0.000) 9.074 3.539 ( 1.949 -1.833 0.000) 2.676 3.593 ( 1.422 -6.994 0.000) 7.137 3.692 ( 0.304 -3.780 0.000) 3.792 3.842 ( -8.193 -2.496 0.000) 8.564 3.925 ( 2.291 -3.936 0.000) 4.554 3.950 ( -7.709 10.502 0.000) 13.028 4.219 ( 1.400 0.888 0.000) 1.658 4.410 ( 4.530 -9.781 0.000) 10.779 4.462 ( 5.741 10.872 0.000) 12.295 4.711 ( 3.075 3.006 0.000) 4.301 4.752 ( 12.196 0.879 0.000) 12.228 4.954 ( 2.723 3.987 0.000) 4.828 5.213 ( -7.621 -4.804 0.000) 9.009 5.244 ( 1.407 9.390 0.000) 9.495 5.400 ( 7.001 -5.743 0.000) 9.055 5.556 ( -2.520 0.813 0.000) 2.647 5.657 ( 1.910 2.485 0.000) 3.134 5.700 ( 2.925 3.244 0.000) 4.368 5.809 ( 7.858 3.581 0.000) 8.636 6.087 ( 12.627 6.473 0.000) 14.190 6.256 ( 0.054 -0.008 0.000) 0.055 6.542 ( -2.280 -1.704 0.000) 2.846 6.609 ( -7.877 -4.018 0.000) 8.843 6.748 ( 0.593 1.929 0.000) 2.018 7.650 ( -3.586 -1.866 0.000) 4.043 7.726 ( -3.865 -0.735 0.000) 3.934 8.566 ( 4.184 2.178 0.000) 4.717 8.798 ( -0.828 -0.779 0.000) 1.137 9.016 ( 0.684 0.613 0.000) 0.919 9.032 ( 3.259 2.160 0.000) 3.910 9.192 ( -4.608 -3.524 0.000) 5.801 9.242 ( -0.430 0.089 0.000) 0.439 9.415 ( 0.434 -3.064 0.000) 3.094 9.480 ( 5.586 2.233 0.000) 6.016 9.519 ( 3.230 3.042 0.000) 4.437 9.623 ( 6.100 1.684 0.000) 6.328 9.649 ( 3.226 3.615 0.000) 4.845 9.849 ( -1.590 -1.902 0.000) 2.479 9.900 ( 4.691 4.357 0.000) 6.402 10.009 ( 1.368 -2.082 0.000) 2.492 12.018 ( 14.131 12.482 0.000) 18.854 12.126 ( 6.352 9.845 0.000) 11.716 12.593 ( -1.096 -5.451 0.000) 5.560 12.616 ( -1.447 -3.795 0.000) 4.061 13.123 ( 0.169 -0.796 0.000) 0.814 13.131 ( -0.370 0.235 0.000) 0.439 13.181 ( 2.249 1.561 0.000) 2.737 13.303 ( 0.209 0.270 0.000) 0.341 13.370 ( 15.188 9.279 0.000) 17.799 13.710 ( 12.052 6.635 0.000) 13.757 14.196 ( -8.109 -4.710 0.000) 9.377 14.728 ( -25.975 -15.035 0.000) 30.013 15.451 ( -12.055 -6.960 0.000) 13.920 15.496 ( -10.022 -5.697 0.000) 11.528 19.493 ( 1.502 1.070 0.000) 1.844 19.506 ( 1.927 0.550 0.000) 2.004 19.630 ( 1.010 0.280 0.000) 1.048 19.634 ( 0.599 2.037 0.000) 2.123 19.858 ( 3.116 2.239 0.000) 3.837 20.069 ( 7.499 3.761 0.000) 8.390 21.461 ( 22.456 12.372 0.000) 25.639 22.393 ( 5.927 2.865 0.000) 6.583 22.815 ( -0.420 0.193 0.000) 0.462 23.420 ( -10.686 -6.291 0.000) 12.401 23.655 ( -4.383 -1.774 0.000) 4.728 23.916 ( -5.517 -3.671 0.000) 6.627 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( -8.132 1.433 0.000) 8.258 0.971 ( -16.537 -3.360 0.000) 16.874 1.202 ( -7.897 -3.259 0.000) 8.543 1.579 ( 3.359 3.105 0.000) 4.575 1.579 ( 6.979 4.496 0.000) 8.302 1.747 ( 10.371 -1.203 0.000) 10.441 1.875 ( 6.795 4.109 0.000) 7.941 1.882 ( 5.919 -7.661 0.000) 9.681 1.917 ( -7.629 -2.748 0.000) 8.109 1.925 ( 4.059 1.311 0.000) 4.266 2.145 ( 2.601 2.464 0.000) 3.582 2.233 ( -9.143 -1.297 0.000) 9.234 2.280 ( -1.234 2.476 0.000) 2.766 2.376 ( -3.674 5.622 0.000) 6.716 2.378 ( 1.019 2.845 0.000) 3.022 2.512 ( 0.689 -2.261 0.000) 2.364 2.647 ( -5.370 -4.391 0.000) 6.937 2.689 ( -4.274 -5.720 0.000) 7.141 2.774 ( -2.126 -1.312 0.000) 2.498 3.052 ( 3.851 3.827 0.000) 5.429 3.208 ( -8.438 -1.473 0.000) 8.565 3.276 ( -2.275 -0.938 0.000) 2.461 3.322 ( -3.254 -4.408 0.000) 5.479 3.373 ( -0.649 -5.007 0.000) 5.049 3.622 ( 5.507 -5.148 0.000) 7.539 3.657 ( -5.018 -3.851 0.000) 6.325 3.706 ( 9.795 7.500 0.000) 12.336 3.793 ( -3.290 5.560 0.000) 6.460 3.911 ( 8.227 10.191 0.000) 13.098 4.002 ( 4.067 0.810 0.000) 4.147 4.316 ( 4.786 1.405 0.000) 4.988 4.420 ( 4.189 -4.016 0.000) 5.803 4.599 ( 1.060 8.722 0.000) 8.786 4.762 ( 1.388 0.656 0.000) 1.535 4.847 ( 0.207 -9.523 0.000) 9.525 4.938 ( -6.859 -0.768 0.000) 6.902 5.129 ( 1.714 2.047 0.000) 2.670 5.324 ( -0.224 2.731 0.000) 2.740 5.428 ( 2.095 0.868 0.000) 2.268 5.535 ( 1.305 -1.095 0.000) 1.703 5.699 ( 0.746 1.603 0.000) 1.768 5.775 ( 2.327 1.646 0.000) 2.850 5.990 ( 8.106 4.344 0.000) 9.197 6.238 ( -1.797 -1.017 0.000) 2.065 6.309 ( 8.361 3.517 0.000) 9.070 6.450 ( -6.405 -3.255 0.000) 7.184 6.494 ( -2.163 -1.040 0.000) 2.400 6.773 ( 0.097 1.836 0.000) 1.839 7.583 ( -2.249 -1.270 0.000) 2.583 7.658 ( -3.200 -0.561 0.000) 3.249 8.636 ( 1.774 0.795 0.000) 1.944 8.814 ( 3.078 0.997 0.000) 3.235 9.006 ( -2.002 -0.518 0.000) 2.068 9.086 ( -3.790 -2.921 0.000) 4.785 9.123 ( 3.859 2.128 0.000) 4.407 9.242 ( 0.299 0.676 0.000) 0.739 9.365 ( -0.771 -2.754 0.000) 2.860 9.509 ( -2.539 -0.153 0.000) 2.544 9.623 ( 4.665 2.095 0.000) 5.114 9.697 ( -0.236 1.907 0.000) 1.921 9.743 ( 5.335 1.383 0.000) 5.511 9.837 ( 1.200 -0.758 0.000) 1.419 9.954 ( 0.993 1.676 0.000) 1.949 10.092 ( 5.781 0.308 0.000) 5.789 12.251 ( 2.928 8.369 0.000) 8.866 12.289 ( 1.246 9.464 0.000) 9.545 12.541 ( 1.570 -5.421 0.000) 5.644 12.570 ( 1.502 -5.460 0.000) 5.663 13.121 ( 0.120 -0.318 0.000) 0.340 13.129 ( 0.034 0.049 0.000) 0.059 13.230 ( 0.403 0.349 0.000) 0.533 13.287 ( 0.031 0.195 0.000) 0.198 13.675 ( 11.109 6.584 0.000) 12.914 13.936 ( 8.006 4.267 0.000) 9.072 14.071 ( -3.152 -1.881 0.000) 3.671 14.305 ( -13.001 -7.476 0.000) 14.997 15.204 ( -9.362 -5.362 0.000) 10.788 15.298 ( -7.405 -4.159 0.000) 8.493 19.515 ( 0.321 0.455 0.000) 0.557 19.527 ( 0.636 -0.184 0.000) 0.662 19.659 ( 1.746 0.564 0.000) 1.835 19.672 ( 1.150 2.138 0.000) 2.428 19.905 ( 0.865 0.977 0.000) 1.305 20.190 ( 3.836 1.774 0.000) 4.227 21.853 ( 13.772 7.078 0.000) 15.484 22.510 ( 4.753 2.139 0.000) 5.212 22.797 ( -2.059 -0.129 0.000) 2.063 23.209 ( -7.320 -4.664 0.000) 8.679 23.581 ( -3.114 -0.682 0.000) 3.188 23.807 ( -3.444 -2.746 0.000) 4.405 ======================= Grid point 5 (6/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 -0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.825 ( -0.000 0.000 0.000) 0.000 1.827 ( 0.000 -0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.975 ( -0.000 0.000 0.000) 0.000 1.995 ( 0.000 -0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.304 ( -0.000 -0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 -0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 -0.000 0.000) 0.000 2.614 ( 0.000 -0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 -0.000 0.000) 0.000 3.117 ( 0.000 -0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.000 0.000 0.000) 0.000 3.689 ( 0.000 -0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 -0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.694 ( -0.000 -0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 -0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.111 ( -0.000 -0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.372 ( 0.000 0.000 0.000) 0.000 6.421 ( -0.000 -0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 -0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 8.961 ( -0.000 0.000 0.000) 0.000 9.039 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 9.254 ( 0.000 0.000 0.000) 0.000 9.359 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 9.675 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.796 ( 0.000 0.000 0.000) 0.000 9.847 ( 0.000 0.000 0.000) 0.000 9.975 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 -0.000 0.000) 0.000 12.309 ( -0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 12.559 ( 0.000 -0.000 0.000) 0.000 13.120 ( 0.000 0.000 0.000) 0.000 13.132 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.309 ( 0.000 0.000 0.000) 0.000 13.809 ( 0.000 0.000 0.000) 0.000 14.026 ( 0.000 0.000 0.000) 0.000 14.041 ( 0.000 0.000 0.000) 0.000 14.158 ( 0.000 0.000 0.000) 0.000 15.091 ( 0.000 0.000 0.000) 0.000 15.209 ( 0.000 0.000 0.000) 0.000 19.519 ( 0.000 0.000 0.000) 0.000 19.530 ( 0.000 0.000 0.000) 0.000 19.680 ( 0.000 0.000 0.000) 0.000 19.694 ( 0.000 0.000 0.000) 0.000 19.915 ( 0.000 0.000 0.000) 0.000 20.229 ( 0.000 0.000 0.000) 0.000 22.014 ( 0.000 0.000 0.000) 0.000 22.565 ( 0.000 0.000 0.000) 0.000 22.767 ( 0.000 0.000 0.000) 0.000 23.124 ( 0.000 0.000 0.000) 0.000 23.549 ( 0.000 0.000 0.000) 0.000 23.764 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/36) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 11.673 10.884 0.000) 15.960 0.786 ( 10.741 20.721 0.000) 23.340 0.846 ( 6.871 -4.295 0.000) 8.103 0.983 ( -11.819 9.431 0.000) 15.120 1.423 ( 0.561 9.881 0.000) 9.896 1.452 ( 15.886 1.139 0.000) 15.927 1.519 ( 12.549 8.741 0.000) 15.293 1.573 ( 1.529 19.765 0.000) 19.824 1.576 ( 15.999 31.803 0.000) 35.601 1.766 ( -3.168 0.186 0.000) 3.173 1.874 ( 10.460 14.862 0.000) 18.174 2.320 ( -1.652 -2.909 0.000) 3.346 2.376 ( -2.010 -2.790 0.000) 3.439 2.398 ( -2.058 -3.549 0.000) 4.103 2.491 ( 0.487 -1.302 0.000) 1.390 2.709 ( -2.503 -3.671 0.000) 4.443 2.800 ( -3.657 -4.364 0.000) 5.694 2.872 ( -0.863 -3.896 0.000) 3.991 3.016 ( -0.116 -4.337 0.000) 4.339 3.106 ( -2.624 -3.690 0.000) 4.528 3.361 ( -2.434 -13.086 0.000) 13.311 3.494 ( -3.000 -0.984 0.000) 3.157 3.576 ( -4.638 -2.765 0.000) 5.399 3.618 ( -2.863 -7.661 0.000) 8.178 3.629 ( -8.870 -1.749 0.000) 9.040 3.653 ( -6.405 -6.427 0.000) 9.074 3.746 ( -1.662 -5.540 0.000) 5.784 3.806 ( 5.023 -2.755 0.000) 5.729 3.948 ( -3.156 -7.637 0.000) 8.263 4.002 ( 5.951 15.934 0.000) 17.009 4.300 ( 2.749 -7.482 0.000) 7.971 4.310 ( -1.275 -5.211 0.000) 5.365 4.442 ( -5.681 6.458 0.000) 8.601 4.509 ( -0.144 1.273 0.000) 1.281 4.642 ( 3.393 6.474 0.000) 7.309 4.794 ( 2.551 -1.540 0.000) 2.980 5.115 ( 7.352 2.019 0.000) 7.625 5.196 ( -1.470 10.622 0.000) 10.723 5.424 ( -2.709 -3.666 0.000) 4.558 5.446 ( 3.033 12.102 0.000) 12.476 5.510 ( 10.047 7.956 0.000) 12.815 5.571 ( 2.036 1.661 0.000) 2.628 5.694 ( 8.074 14.895 0.000) 16.943 5.848 ( -3.469 -5.262 0.000) 6.303 6.236 ( 0.726 1.294 0.000) 1.483 6.616 ( -1.648 -2.511 0.000) 3.004 6.721 ( 0.516 0.275 0.000) 0.585 6.799 ( -3.532 -6.791 0.000) 7.654 7.735 ( -0.968 -2.045 0.000) 2.263 7.804 ( -1.031 -2.413 0.000) 2.624 8.469 ( 1.415 2.503 0.000) 2.875 8.845 ( -1.032 -1.771 0.000) 2.050 8.959 ( 1.586 2.791 0.000) 3.211 9.018 ( -1.465 -3.333 0.000) 3.641 9.238 ( 0.953 4.180 0.000) 4.287 9.292 ( 2.280 3.733 0.000) 4.374 9.315 ( -1.536 -2.112 0.000) 2.612 9.330 ( 3.634 6.983 0.000) 7.872 9.470 ( 1.926 4.438 0.000) 4.837 9.493 ( 3.324 5.088 0.000) 6.078 9.559 ( -0.405 -1.358 0.000) 1.417 9.692 ( 3.003 5.827 0.000) 6.555 9.940 ( -2.294 -3.856 0.000) 4.487 10.115 ( -3.123 -5.098 0.000) 5.978 11.362 ( 16.540 27.373 0.000) 31.982 11.841 ( 4.856 5.686 0.000) 7.477 12.680 ( -2.151 -1.438 0.000) 2.588 12.710 ( -0.841 -0.893 0.000) 1.227 12.970 ( 7.127 11.548 0.000) 13.570 13.129 ( -0.476 -0.448 0.000) 0.653 13.136 ( -0.043 -0.177 0.000) 0.183 13.146 ( 0.454 0.586 0.000) 0.741 13.236 ( 2.328 3.970 0.000) 4.602 13.379 ( 6.315 11.049 0.000) 12.726 14.453 ( -5.267 -9.130 0.000) 10.540 15.732 ( -26.503 -45.861 0.000) 52.968 15.757 ( -5.225 -8.904 0.000) 10.324 15.761 ( -4.727 -8.346 0.000) 9.592 19.440 ( 0.982 1.630 0.000) 1.903 19.443 ( 1.033 1.742 0.000) 2.025 19.623 ( 0.224 0.180 0.000) 0.287 19.623 ( 0.384 0.123 0.000) 0.403 19.734 ( 2.844 4.654 0.000) 5.454 19.830 ( 5.033 9.269 0.000) 10.547 20.658 ( 20.635 35.979 0.000) 41.477 22.253 ( 2.266 4.212 0.000) 4.783 22.817 ( 0.058 0.042 0.000) 0.071 23.704 ( -5.129 -8.879 0.000) 10.254 23.789 ( -2.898 -5.230 0.000) 5.979 24.067 ( -2.782 -4.705 0.000) 5.466 ======================= Grid point 13 (8/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -6.850 -3.387 0.000) 7.642 1.014 ( 10.923 4.269 0.000) 11.727 1.169 ( 13.142 14.175 0.000) 19.330 1.181 ( 15.565 14.128 0.000) 21.021 1.564 ( 5.195 9.383 0.000) 10.725 1.566 ( 2.090 -0.522 0.000) 2.154 1.641 ( -7.609 -5.451 0.000) 9.360 1.657 ( 1.921 7.415 0.000) 7.659 1.847 ( 4.168 12.534 0.000) 13.209 2.043 ( 5.497 4.401 0.000) 7.042 2.089 ( 3.875 4.146 0.000) 5.675 2.275 ( -0.014 -1.594 0.000) 1.594 2.355 ( -0.706 -0.931 0.000) 1.169 2.415 ( 6.264 7.880 0.000) 10.067 2.516 ( 2.009 -3.626 0.000) 4.146 2.643 ( -4.169 -1.290 0.000) 4.364 2.718 ( -0.767 -1.306 0.000) 1.515 2.799 ( -5.870 -4.129 0.000) 7.177 2.918 ( -3.685 -7.404 0.000) 8.270 2.965 ( -7.050 -4.720 0.000) 8.484 3.195 ( -0.180 -6.484 0.000) 6.487 3.411 ( -5.651 2.382 0.000) 6.133 3.414 ( -1.990 -15.752 0.000) 15.878 3.481 ( -4.957 -2.040 0.000) 5.360 3.512 ( -1.551 -10.228 0.000) 10.345 3.561 ( -2.188 9.268 0.000) 9.522 3.693 ( -1.807 0.780 0.000) 1.968 3.850 ( 3.875 -1.839 0.000) 4.289 3.972 ( 6.755 -1.391 0.000) 6.896 4.025 ( -11.659 1.797 0.000) 11.797 4.225 ( -1.423 -8.136 0.000) 8.260 4.410 ( -6.058 9.527 0.000) 11.290 4.455 ( 12.279 10.884 0.000) 16.409 4.550 ( 4.991 -1.718 0.000) 5.278 4.736 ( -0.738 6.309 0.000) 6.352 4.885 ( 8.025 0.739 0.000) 8.059 5.193 ( 6.439 -4.139 0.000) 7.654 5.310 ( -7.123 -2.719 0.000) 7.625 5.358 ( 2.816 13.728 0.000) 14.014 5.582 ( 2.650 4.604 0.000) 5.312 5.621 ( 3.225 -0.342 0.000) 3.243 5.722 ( 1.808 -2.108 0.000) 2.777 5.751 ( 1.350 7.933 0.000) 8.047 5.983 ( 10.061 12.141 0.000) 15.768 6.254 ( 0.309 0.483 0.000) 0.574 6.558 ( -2.116 -2.388 0.000) 3.190 6.654 ( -4.973 -8.100 0.000) 9.505 6.744 ( 1.433 0.764 0.000) 1.624 7.687 ( -2.539 -2.152 0.000) 3.328 7.762 ( -1.484 -1.923 0.000) 2.429 8.537 ( 3.001 3.990 0.000) 4.992 8.809 ( -1.342 -1.201 0.000) 1.801 9.005 ( 1.352 1.207 0.000) 1.812 9.012 ( 1.780 1.595 0.000) 2.390 9.247 ( -0.186 -0.274 0.000) 0.331 9.248 ( -4.314 -1.680 0.000) 4.630 9.404 ( 1.024 5.001 0.000) 5.104 9.459 ( 3.277 8.705 0.000) 9.302 9.543 ( 0.113 5.466 0.000) 5.467 9.568 ( 3.603 1.854 0.000) 4.052 9.605 ( 5.050 3.058 0.000) 5.904 9.822 ( 6.684 4.122 0.000) 7.853 9.862 ( -2.754 -3.136 0.000) 4.174 10.027 ( -3.104 -1.208 0.000) 3.331 11.823 ( 16.060 8.686 0.000) 18.258 11.986 ( 9.699 -2.064 0.000) 9.917 12.632 ( -3.255 1.917 0.000) 3.778 12.676 ( -3.449 2.160 0.000) 4.070 13.115 ( -0.395 -0.804 0.000) 0.896 13.133 ( -0.010 -0.270 0.000) 0.271 13.175 ( 1.410 2.480 0.000) 2.853 13.260 ( 12.061 14.314 0.000) 18.718 13.304 ( 1.421 2.500 0.000) 2.875 13.624 ( 9.192 11.938 0.000) 15.067 14.253 ( -7.194 -9.635 0.000) 12.025 14.947 ( -23.827 -28.028 0.000) 36.788 15.545 ( -8.917 -10.110 0.000) 13.480 15.573 ( -7.498 -8.881 0.000) 11.623 19.480 ( 1.864 1.359 0.000) 2.307 19.486 ( 1.574 2.350 0.000) 2.828 19.627 ( 0.040 0.660 0.000) 0.661 19.637 ( 0.900 0.727 0.000) 1.157 19.827 ( 3.347 3.068 0.000) 4.540 20.008 ( 5.952 7.526 0.000) 9.595 21.272 ( 19.189 22.429 0.000) 29.518 22.351 ( 3.897 5.299 0.000) 6.578 22.821 ( 0.199 0.477 0.000) 0.516 23.500 ( -8.232 -9.944 0.000) 12.909 23.695 ( -3.062 -3.476 0.000) 4.633 23.953 ( -4.618 -5.860 0.000) 7.462 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -11.451 1.827 0.000) 11.596 1.182 ( 1.135 4.023 0.000) 4.180 1.329 ( -17.002 -6.680 0.000) 18.267 1.486 ( 9.694 8.101 0.000) 12.633 1.530 ( 12.945 8.226 0.000) 15.337 1.644 ( 10.098 -9.897 0.000) 14.139 1.702 ( -2.072 11.692 0.000) 11.874 1.801 ( 7.564 6.072 0.000) 9.700 1.911 ( -1.781 3.996 0.000) 4.375 2.004 ( -4.754 -2.900 0.000) 5.569 2.147 ( 0.653 2.874 0.000) 2.947 2.285 ( 0.795 -1.711 0.000) 1.887 2.361 ( -10.579 -9.621 0.000) 14.300 2.382 ( 2.177 1.774 0.000) 2.808 2.447 ( -2.479 -3.867 0.000) 4.593 2.520 ( -3.857 0.127 0.000) 3.859 2.661 ( -3.043 -4.101 0.000) 5.107 2.710 ( -4.489 -5.105 0.000) 6.798 2.807 ( -3.470 -0.350 0.000) 3.487 2.969 ( 8.007 1.953 0.000) 8.242 3.181 ( -1.653 -12.105 0.000) 12.217 3.280 ( 2.169 -5.742 0.000) 6.138 3.338 ( -2.039 -7.876 0.000) 8.136 3.388 ( -4.663 1.171 0.000) 4.807 3.545 ( 2.495 4.497 0.000) 5.142 3.683 ( 4.633 11.505 0.000) 12.403 3.762 ( 8.630 11.536 0.000) 14.407 3.788 ( -10.550 1.507 0.000) 10.658 3.953 ( -3.076 -9.085 0.000) 9.592 3.964 ( 2.532 3.897 0.000) 4.647 4.259 ( 7.247 5.189 0.000) 8.914 4.415 ( -3.989 7.585 0.000) 8.570 4.617 ( 5.251 -3.332 0.000) 6.219 4.711 ( 7.078 4.636 0.000) 8.461 4.766 ( -0.305 2.672 0.000) 2.690 4.980 ( 1.418 -0.874 0.000) 1.665 5.176 ( -5.793 0.510 0.000) 5.815 5.248 ( 4.431 -5.627 0.000) 7.162 5.504 ( -0.368 11.790 0.000) 11.796 5.556 ( -3.368 0.363 0.000) 3.388 5.662 ( 3.158 -2.518 0.000) 4.039 5.750 ( 3.252 2.048 0.000) 3.843 5.920 ( 6.152 6.593 0.000) 9.018 6.230 ( 7.639 8.198 0.000) 11.206 6.250 ( -0.845 -0.650 0.000) 1.066 6.495 ( -4.967 -7.358 0.000) 8.878 6.511 ( -1.337 -1.389 0.000) 1.928 6.769 ( 1.061 -0.523 0.000) 1.184 7.622 ( -3.084 -0.920 0.000) 3.218 7.713 ( -3.018 -0.712 0.000) 3.101 8.631 ( 2.431 4.808 0.000) 5.388 8.792 ( 0.465 0.279 0.000) 0.542 9.019 ( -0.235 -0.540 0.000) 0.589 9.090 ( 3.598 4.078 0.000) 5.438 9.151 ( -5.586 -0.561 0.000) 5.614 9.243 ( 0.182 -0.002 0.000) 0.182 9.384 ( -3.481 -0.089 0.000) 3.482 9.570 ( -1.863 1.643 0.000) 2.484 9.602 ( 3.151 8.920 0.000) 9.461 9.701 ( 3.096 1.555 0.000) 3.464 9.709 ( 5.174 9.064 0.000) 10.437 9.800 ( -0.647 -3.101 0.000) 3.167 9.975 ( 5.590 3.580 0.000) 6.638 10.001 ( 0.220 2.641 0.000) 2.650 12.025 ( 11.576 -12.759 0.000) 17.228 12.085 ( 10.855 -14.705 0.000) 18.277 12.632 ( -2.857 9.143 0.000) 9.579 12.662 ( -3.550 8.170 0.000) 8.908 13.107 ( 0.452 -0.638 0.000) 0.782 13.131 ( -0.047 -0.117 0.000) 0.126 13.238 ( 1.779 4.271 0.000) 4.627 13.312 ( -2.105 0.596 0.000) 2.188 13.595 ( 10.830 13.963 0.000) 17.670 13.878 ( 7.675 10.541 0.000) 13.039 14.070 ( -3.433 -8.405 0.000) 9.079 14.427 ( -14.541 -15.508 0.000) 21.259 15.295 ( -9.435 -9.013 0.000) 13.048 15.365 ( -7.407 -7.792 0.000) 10.751 19.518 ( 1.041 1.094 0.000) 1.511 19.528 ( 0.294 2.623 0.000) 2.639 19.643 ( 1.098 1.050 0.000) 1.519 19.666 ( 1.463 0.780 0.000) 1.657 19.889 ( 1.855 0.689 0.000) 1.979 20.150 ( 4.128 4.378 0.000) 6.017 21.719 ( 14.088 14.268 0.000) 20.051 22.473 ( 4.182 5.603 0.000) 6.991 22.827 ( -0.692 0.967 0.000) 1.189 23.265 ( -7.906 -9.869 0.000) 12.645 23.626 ( -2.765 -1.199 0.000) 3.014 23.819 ( -3.810 -6.336 0.000) 7.393 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -7.827 8.105 0.000) 11.268 0.936 ( -18.899 -1.455 0.000) 18.954 1.185 ( -4.926 1.380 0.000) 5.116 1.586 ( 4.503 -6.619 0.000) 8.006 1.704 ( -2.748 7.082 0.000) 7.596 1.762 ( 9.103 -0.992 0.000) 9.157 1.771 ( 1.862 5.476 0.000) 5.784 1.891 ( -1.364 0.770 0.000) 1.566 1.960 ( 3.103 1.198 0.000) 3.326 1.965 ( 1.808 4.248 0.000) 4.617 2.165 ( -3.871 -3.652 0.000) 5.322 2.197 ( 1.859 2.082 0.000) 2.791 2.294 ( 0.190 -1.230 0.000) 1.244 2.327 ( -1.006 -0.471 0.000) 1.111 2.377 ( -0.647 -9.949 0.000) 9.970 2.573 ( -2.741 -2.677 0.000) 3.831 2.596 ( 0.881 1.857 0.000) 2.056 2.608 ( -0.726 0.164 0.000) 0.745 2.757 ( -2.272 0.103 0.000) 2.275 3.056 ( 2.692 -6.854 0.000) 7.363 3.077 ( 2.564 -6.036 0.000) 6.558 3.151 ( -4.698 -4.661 0.000) 6.618 3.320 ( 3.635 3.582 0.000) 5.103 3.378 ( -2.475 1.998 0.000) 3.181 3.560 ( 1.353 -2.116 0.000) 2.512 3.677 ( -6.077 4.861 0.000) 7.782 3.810 ( -4.383 -4.077 0.000) 5.986 3.864 ( 2.838 6.406 0.000) 7.006 4.055 ( 1.861 5.478 0.000) 5.786 4.104 ( 10.468 9.630 0.000) 14.224 4.397 ( -1.982 8.296 0.000) 8.530 4.438 ( 2.802 3.642 0.000) 4.595 4.608 ( 1.441 -12.177 0.000) 12.262 4.782 ( 0.053 1.466 0.000) 1.467 4.792 ( -0.911 9.504 0.000) 9.547 4.891 ( -7.437 -3.782 0.000) 8.343 5.164 ( 1.120 1.190 0.000) 1.634 5.245 ( 3.353 -5.928 0.000) 6.810 5.528 ( -2.052 3.496 0.000) 4.054 5.589 ( -1.916 7.041 0.000) 7.297 5.673 ( 2.303 -4.555 0.000) 5.104 5.806 ( 1.111 1.552 0.000) 1.909 6.072 ( 5.625 4.013 0.000) 6.910 6.210 ( -2.574 -1.858 0.000) 3.174 6.371 ( -2.247 -4.528 0.000) 5.055 6.386 ( 4.257 4.322 0.000) 6.067 6.482 ( -1.888 -0.026 0.000) 1.888 6.762 ( 0.438 -3.298 0.000) 3.327 7.580 ( -1.847 1.009 0.000) 2.104 7.659 ( -2.866 0.605 0.000) 2.929 8.681 ( -1.281 3.891 0.000) 4.097 8.848 ( 4.009 2.532 0.000) 4.742 8.984 ( -2.669 -1.766 0.000) 3.201 9.076 ( -3.444 1.795 0.000) 3.883 9.167 ( 0.907 2.440 0.000) 2.603 9.261 ( 0.530 1.382 0.000) 1.480 9.346 ( -0.092 0.859 0.000) 0.864 9.521 ( -4.207 0.145 0.000) 4.209 9.707 ( 0.100 6.358 0.000) 6.359 9.710 ( -1.482 -0.564 0.000) 1.586 9.805 ( 3.421 -2.522 0.000) 4.250 9.848 ( -0.251 9.124 0.000) 9.127 10.007 ( -1.562 4.975 0.000) 5.214 10.118 ( 4.175 3.465 0.000) 5.426 12.022 ( 10.660 -23.238 0.000) 25.567 12.065 ( 10.108 -23.531 0.000) 25.610 12.687 ( -3.112 10.734 0.000) 11.175 12.706 ( -3.165 10.807 0.000) 11.261 13.116 ( 1.022 -0.742 0.000) 1.263 13.133 ( -0.230 1.357 0.000) 1.376 13.244 ( -3.345 1.010 0.000) 3.494 13.321 ( 0.717 3.240 0.000) 3.319 13.835 ( 2.988 9.734 0.000) 10.182 13.992 ( 1.880 -6.218 0.000) 6.496 14.046 ( 1.825 6.757 0.000) 6.999 14.158 ( -4.472 -7.764 0.000) 8.960 15.105 ( -4.155 -4.660 0.000) 6.243 15.211 ( -2.881 -4.702 0.000) 5.514 19.536 ( 0.022 1.229 0.000) 1.230 19.542 ( -1.280 2.302 0.000) 2.634 19.678 ( 1.152 1.276 0.000) 1.719 19.687 ( 0.602 -0.604 0.000) 0.852 19.903 ( 0.541 -1.251 0.000) 1.363 20.224 ( 1.435 1.646 0.000) 2.183 22.001 ( 5.907 8.276 0.000) 10.168 22.574 ( 1.438 4.416 0.000) 4.644 22.800 ( -3.272 0.233 0.000) 3.280 23.099 ( -1.104 -6.671 0.000) 6.761 23.572 ( -2.740 -0.397 0.000) 2.769 23.737 ( 0.553 -4.310 0.000) 4.345 ======================= Grid point 16 (11/36) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -8.672 6.918 0.000) 11.093 0.832 ( 5.407 8.438 0.000) 10.021 1.174 ( 0.711 4.941 0.000) 4.991 1.579 ( 2.021 -6.341 0.000) 6.655 1.700 ( -5.902 8.379 0.000) 10.249 1.833 ( 2.586 3.260 0.000) 4.161 1.887 ( 5.447 -0.835 0.000) 5.511 1.918 ( -3.596 5.959 0.000) 6.960 1.962 ( -5.000 -0.453 0.000) 5.020 1.982 ( -0.358 -0.559 0.000) 0.663 2.099 ( 1.744 -7.808 0.000) 8.000 2.213 ( -5.542 -0.996 0.000) 5.631 2.225 ( 0.668 0.333 0.000) 0.746 2.263 ( 2.313 -7.479 0.000) 7.829 2.366 ( -1.040 -3.350 0.000) 3.507 2.544 ( -0.093 0.488 0.000) 0.496 2.591 ( 4.539 2.080 0.000) 4.992 2.661 ( 3.755 2.833 0.000) 4.704 2.760 ( 1.228 2.663 0.000) 2.932 3.005 ( 2.049 -8.157 0.000) 8.411 3.037 ( 5.043 -6.180 0.000) 7.977 3.244 ( 3.457 1.404 0.000) 3.731 3.352 ( 0.544 6.052 0.000) 6.076 3.403 ( 0.202 2.161 0.000) 2.171 3.617 ( 8.077 -1.885 0.000) 8.294 3.671 ( -1.137 6.238 0.000) 6.341 3.735 ( -2.501 0.511 0.000) 2.552 3.840 ( -8.344 -0.100 0.000) 8.345 4.067 ( -14.853 -4.328 0.000) 15.471 4.082 ( -4.201 3.610 0.000) 5.539 4.419 ( -7.335 0.305 0.000) 7.342 4.501 ( 1.133 -11.819 0.000) 11.874 4.514 ( 1.385 9.395 0.000) 9.496 4.778 ( -0.772 -0.753 0.000) 1.078 4.841 ( 4.226 2.066 0.000) 4.704 4.917 ( 2.376 11.788 0.000) 12.026 5.150 ( -2.596 -2.822 0.000) 3.835 5.238 ( 2.244 -6.746 0.000) 7.110 5.516 ( -3.778 4.607 0.000) 5.958 5.600 ( -2.730 4.162 0.000) 4.977 5.657 ( 1.816 -5.438 0.000) 5.733 5.805 ( -2.097 -0.047 0.000) 2.098 6.083 ( -6.597 -2.290 0.000) 6.983 6.204 ( 3.427 0.967 0.000) 3.561 6.366 ( 4.669 -0.586 0.000) 4.706 6.418 ( -6.416 -0.527 0.000) 6.437 6.466 ( 2.380 1.762 0.000) 2.961 6.737 ( 1.172 -3.849 0.000) 4.023 7.579 ( 0.003 1.956 0.000) 1.956 7.645 ( -0.148 1.855 0.000) 1.861 8.681 ( -2.505 2.895 0.000) 3.828 8.871 ( -4.517 -0.835 0.000) 4.593 8.965 ( 3.297 0.433 0.000) 3.326 9.086 ( 0.775 4.773 0.000) 4.835 9.172 ( -2.401 0.990 0.000) 2.597 9.252 ( -1.769 -0.175 0.000) 1.777 9.385 ( 0.823 2.074 0.000) 2.232 9.488 ( 0.764 1.880 0.000) 2.030 9.679 ( -0.566 -2.044 0.000) 2.121 9.714 ( -4.777 3.128 0.000) 5.710 9.828 ( 1.762 -1.868 0.000) 2.569 9.859 ( -5.946 4.651 0.000) 7.549 10.011 ( -4.894 5.171 0.000) 7.120 10.161 ( -2.479 2.017 0.000) 3.196 11.979 ( 11.310 -22.781 0.000) 25.434 12.010 ( 10.697 -23.113 0.000) 25.468 12.715 ( -4.850 8.787 0.000) 10.036 12.735 ( -4.872 8.505 0.000) 9.802 13.119 ( 0.594 -0.981 0.000) 1.147 13.133 ( -1.263 0.726 0.000) 1.457 13.243 ( 0.776 3.427 0.000) 3.514 13.320 ( -3.356 0.935 0.000) 3.484 13.834 ( -10.052 2.256 0.000) 10.302 13.992 ( 4.522 -4.705 0.000) 6.526 14.051 ( -6.458 2.102 0.000) 6.792 14.157 ( 8.917 -0.046 0.000) 8.917 15.104 ( 6.070 1.245 0.000) 6.196 15.209 ( 5.420 -0.002 0.000) 5.420 19.537 ( -1.583 1.833 0.000) 2.422 19.544 ( -0.608 1.315 0.000) 1.449 19.669 ( -1.016 -2.262 0.000) 2.480 19.686 ( -1.323 0.425 0.000) 1.389 19.896 ( 0.427 -1.705 0.000) 1.757 20.229 ( -1.778 -0.091 0.000) 1.781 22.015 ( -9.441 -0.023 0.000) 9.441 22.582 ( -4.035 1.540 0.000) 4.319 22.778 ( 0.704 1.294 0.000) 1.473 23.109 ( 6.593 -1.466 0.000) 6.754 23.552 ( 0.807 0.524 0.000) 0.963 23.751 ( 4.063 -1.360 0.000) 4.284 ======================= Grid point 17 (12/36) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 2.148 7.943 0.000) 8.228 1.102 ( 10.646 9.743 0.000) 14.431 1.256 ( 4.309 0.664 0.000) 4.360 1.482 ( -9.623 -4.795 0.000) 10.751 1.570 ( -16.111 -0.707 0.000) 16.126 1.747 ( -10.044 -4.658 0.000) 11.072 1.823 ( -2.069 -8.433 0.000) 8.683 1.836 ( -10.237 2.275 0.000) 10.487 1.965 ( 6.389 2.355 0.000) 6.809 2.039 ( -3.831 7.658 0.000) 8.563 2.086 ( -3.019 -4.685 0.000) 5.574 2.210 ( 11.297 1.908 0.000) 11.457 2.243 ( 0.867 0.945 0.000) 1.282 2.299 ( 1.150 -2.322 0.000) 2.591 2.344 ( 10.145 0.950 0.000) 10.190 2.657 ( 4.710 7.399 0.000) 8.770 2.722 ( 6.269 2.153 0.000) 6.628 2.750 ( 4.799 1.270 0.000) 4.964 2.813 ( -0.007 3.300 0.000) 3.300 2.993 ( 3.119 -3.594 0.000) 4.759 3.119 ( 10.037 -7.200 0.000) 12.352 3.181 ( -2.488 -4.374 0.000) 5.032 3.359 ( -3.755 -5.150 0.000) 6.374 3.488 ( 3.422 4.926 0.000) 5.997 3.619 ( -7.536 -0.719 0.000) 7.570 3.714 ( 2.492 -7.638 0.000) 8.034 3.742 ( -7.137 0.017 0.000) 7.137 3.746 ( -3.192 6.001 0.000) 6.797 3.824 ( 1.764 9.798 0.000) 9.956 4.026 ( -4.599 4.897 0.000) 6.718 4.272 ( -6.574 -2.928 0.000) 7.197 4.409 ( 0.067 -10.874 0.000) 10.874 4.575 ( -3.138 7.941 0.000) 8.539 4.755 ( -2.425 0.637 0.000) 2.508 4.913 ( -10.608 -4.406 0.000) 11.487 4.922 ( 1.611 -1.974 0.000) 2.549 5.165 ( 5.155 7.090 0.000) 8.766 5.179 ( -0.609 -6.831 0.000) 6.858 5.528 ( -0.498 6.462 0.000) 6.481 5.576 ( -4.578 2.368 0.000) 5.154 5.633 ( 0.936 -4.538 0.000) 4.633 5.740 ( -4.477 -2.127 0.000) 4.956 5.924 ( -8.827 -2.152 0.000) 9.086 6.250 ( 1.173 0.335 0.000) 1.220 6.251 ( -11.790 -2.637 0.000) 12.081 6.486 ( 8.853 0.600 0.000) 8.873 6.514 ( 2.390 0.744 0.000) 2.503 6.731 ( 0.798 -1.426 0.000) 1.634 7.618 ( 2.327 2.033 0.000) 3.090 7.683 ( 2.206 2.041 0.000) 3.006 8.636 ( -5.254 0.292 0.000) 5.262 8.804 ( -1.401 -0.283 0.000) 1.429 9.009 ( 1.265 -0.037 0.000) 1.265 9.093 ( -6.029 -0.944 0.000) 6.102 9.172 ( 2.992 5.046 0.000) 5.866 9.234 ( 0.169 -0.223 0.000) 0.280 9.431 ( 1.913 3.654 0.000) 4.124 9.533 ( 0.264 1.453 0.000) 1.477 9.620 ( -8.491 1.076 0.000) 8.559 9.648 ( -0.926 -2.574 0.000) 2.736 9.753 ( -9.640 0.702 0.000) 9.665 9.836 ( 1.221 -0.780 0.000) 1.449 9.939 ( -6.203 0.301 0.000) 6.210 10.091 ( -5.646 -0.200 0.000) 5.650 11.949 ( 5.126 -15.202 0.000) 16.043 11.974 ( 7.354 -15.961 0.000) 17.574 12.703 ( -4.803 6.303 0.000) 7.925 12.710 ( -5.244 4.687 0.000) 7.033 13.119 ( 0.436 -0.882 0.000) 0.984 13.125 ( 0.067 0.092 0.000) 0.114 13.236 ( -4.848 0.655 0.000) 4.892 13.308 ( 0.690 2.114 0.000) 2.224 13.590 ( -17.810 -2.480 0.000) 17.982 13.886 ( -13.107 -1.326 0.000) 13.174 14.072 ( 8.938 -1.219 0.000) 9.021 14.427 ( 20.789 4.854 0.000) 21.348 15.294 ( 12.566 3.685 0.000) 13.095 15.363 ( 10.538 2.498 0.000) 10.830 19.521 ( -2.110 0.900 0.000) 2.294 19.532 ( -1.869 -0.169 0.000) 1.877 19.630 ( -0.923 -1.244 0.000) 1.549 19.654 ( -2.008 -0.173 0.000) 2.016 19.878 ( -1.219 -1.422 0.000) 1.873 20.160 ( -5.861 -1.307 0.000) 6.005 21.736 ( -20.001 -5.035 0.000) 20.625 22.486 ( -7.212 -0.730 0.000) 7.249 22.809 ( 0.669 1.129 0.000) 1.312 23.271 ( 11.884 1.887 0.000) 12.033 23.602 ( 3.510 1.538 0.000) 3.832 23.836 ( 6.532 0.350 0.000) 6.542 ======================= Grid point 18 (13/36) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 6.034 9.405 0.000) 11.175 1.133 ( -11.413 -7.370 0.000) 13.585 1.185 ( -10.516 -7.307 0.000) 12.805 1.206 ( -21.253 -7.051 0.000) 22.392 1.401 ( 3.232 8.244 0.000) 8.855 1.578 ( -6.331 -2.989 0.000) 7.001 1.666 ( -12.554 2.613 0.000) 12.824 1.752 ( -0.613 -3.168 0.000) 3.227 1.881 ( -11.938 0.359 0.000) 11.943 2.015 ( -6.493 -0.753 0.000) 6.536 2.088 ( -4.558 -0.951 0.000) 4.656 2.269 ( 2.348 -0.172 0.000) 2.355 2.340 ( 2.603 1.262 0.000) 2.893 2.372 ( 0.608 3.185 0.000) 3.243 2.484 ( 1.493 -1.785 0.000) 2.327 2.698 ( -2.693 -0.666 0.000) 2.774 2.731 ( -0.880 -0.823 0.000) 1.205 2.786 ( 2.702 2.154 0.000) 3.455 2.907 ( 8.078 0.438 0.000) 8.090 3.026 ( 3.668 -0.492 0.000) 3.701 3.178 ( 7.494 -3.351 0.000) 8.209 3.273 ( 12.313 6.107 0.000) 13.744 3.360 ( 8.091 6.282 0.000) 10.244 3.542 ( 3.647 -2.296 0.000) 4.310 3.626 ( 2.562 3.726 0.000) 4.522 3.629 ( 4.803 -7.214 0.000) 8.666 3.721 ( -0.927 -3.379 0.000) 3.504 3.803 ( -4.574 -2.017 0.000) 4.999 3.840 ( 2.962 6.115 0.000) 6.795 4.146 ( 5.440 9.940 0.000) 11.331 4.203 ( 1.119 -0.289 0.000) 1.156 4.275 ( -8.058 -4.414 0.000) 9.188 4.562 ( -2.626 -2.711 0.000) 3.774 4.648 ( -10.434 -8.309 0.000) 13.338 4.716 ( -7.203 8.694 0.000) 11.290 4.838 ( -3.584 -6.535 0.000) 7.453 5.130 ( -0.515 -1.717 0.000) 1.792 5.321 ( 5.756 4.418 0.000) 7.256 5.438 ( -11.144 -3.277 0.000) 11.616 5.583 ( -3.321 2.590 0.000) 4.211 5.602 ( -0.776 -2.035 0.000) 2.178 5.649 ( -5.241 0.648 0.000) 5.280 5.790 ( -3.218 -0.171 0.000) 3.223 5.991 ( -15.840 -3.195 0.000) 16.159 6.255 ( -0.553 -0.057 0.000) 0.556 6.564 ( 3.028 0.313 0.000) 3.045 6.647 ( 9.564 0.664 0.000) 9.587 6.728 ( -0.500 0.218 0.000) 0.545 7.683 ( 3.123 1.306 0.000) 3.385 7.746 ( 3.145 1.385 0.000) 3.436 8.540 ( -5.109 -0.756 0.000) 5.165 8.811 ( 1.477 0.387 0.000) 1.527 9.004 ( -1.504 -0.454 0.000) 1.571 9.007 ( -2.500 -0.466 0.000) 2.543 9.243 ( 0.694 0.229 0.000) 0.731 9.259 ( 3.077 2.302 0.000) 3.843 9.447 ( -8.887 -1.774 0.000) 9.062 9.489 ( -9.123 -0.339 0.000) 9.129 9.500 ( 0.699 3.927 0.000) 3.989 9.587 ( -3.981 -1.740 0.000) 4.345 9.595 ( -6.521 -1.984 0.000) 6.816 9.822 ( -6.366 -3.176 0.000) 7.114 9.870 ( 3.346 0.250 0.000) 3.356 10.043 ( 0.931 0.774 0.000) 1.211 11.786 ( -13.631 -6.935 0.000) 15.294 11.932 ( -0.779 -5.598 0.000) 5.652 12.672 ( -1.451 0.622 0.000) 1.578 12.696 ( -1.193 2.634 0.000) 2.892 13.121 ( 0.728 -0.610 0.000) 0.950 13.131 ( 0.328 0.112 0.000) 0.347 13.173 ( -2.878 0.208 0.000) 2.885 13.252 ( -18.466 -2.866 0.000) 18.687 13.303 ( -2.791 0.119 0.000) 2.794 13.627 ( -15.126 -2.209 0.000) 15.286 14.253 ( 11.907 1.400 0.000) 11.989 14.948 ( 36.189 6.585 0.000) 36.783 15.546 ( 13.246 2.661 0.000) 13.511 15.572 ( 11.473 2.113 0.000) 11.666 19.484 ( -2.656 -0.062 0.000) 2.657 19.484 ( -2.502 -1.288 0.000) 2.814 19.621 ( -0.302 0.764 0.000) 0.821 19.630 ( -0.856 0.109 0.000) 0.863 19.821 ( -4.085 -1.062 0.000) 4.221 20.015 ( -9.644 -1.816 0.000) 9.813 21.278 ( -29.365 -5.790 0.000) 29.930 22.357 ( -6.821 -1.109 0.000) 6.910 22.818 ( -0.182 0.314 0.000) 0.363 23.500 ( 12.623 2.097 0.000) 12.796 23.688 ( 5.073 1.396 0.000) 5.261 23.957 ( 7.018 0.765 0.000) 7.060 ======================= Grid point 23 (14/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 6.560 -6.068 0.000) 8.936 1.149 ( -0.582 5.337 0.000) 5.369 1.379 ( 7.902 -13.125 0.000) 15.320 1.432 ( 4.515 7.756 0.000) 8.974 1.484 ( 5.474 16.878 0.000) 17.743 1.611 ( -13.865 3.047 0.000) 14.196 1.729 ( 7.818 8.356 0.000) 11.443 1.848 ( 1.900 10.581 0.000) 10.750 2.006 ( -2.902 3.206 0.000) 4.324 2.012 ( -0.649 -4.345 0.000) 4.393 2.165 ( 4.772 4.221 0.000) 6.371 2.234 ( 0.253 -2.225 0.000) 2.239 2.323 ( 0.744 -12.939 0.000) 12.961 2.330 ( 3.167 -1.687 0.000) 3.588 2.388 ( -1.864 -11.073 0.000) 11.229 2.648 ( -8.865 0.353 0.000) 8.872 2.721 ( -5.959 -4.759 0.000) 7.626 2.742 ( -3.173 -2.022 0.000) 3.763 2.876 ( 4.637 1.222 0.000) 4.795 2.889 ( -8.018 -1.698 0.000) 8.195 3.092 ( -3.222 -14.413 0.000) 14.769 3.166 ( 5.122 1.519 0.000) 5.342 3.301 ( -1.461 -3.276 0.000) 3.587 3.471 ( -3.758 1.160 0.000) 3.933 3.592 ( -0.101 8.213 0.000) 8.214 3.674 ( 4.858 2.072 0.000) 5.282 3.763 ( 3.954 7.269 0.000) 8.275 3.857 ( 2.810 -7.337 0.000) 7.857 3.897 ( 3.417 6.876 0.000) 7.678 4.077 ( -9.004 2.348 0.000) 9.306 4.227 ( 2.598 6.301 0.000) 6.815 4.362 ( 10.040 -8.413 0.000) 13.099 4.574 ( -3.814 6.630 0.000) 7.648 4.781 ( 0.432 14.892 0.000) 14.898 4.803 ( -0.005 0.231 0.000) 0.231 4.912 ( 4.655 1.698 0.000) 4.955 5.139 ( 2.704 -1.397 0.000) 3.044 5.260 ( -2.420 -3.177 0.000) 3.993 5.585 ( 0.290 -2.756 0.000) 2.771 5.591 ( 1.730 4.915 0.000) 5.211 5.600 ( 0.596 2.895 0.000) 2.956 5.715 ( 2.450 2.620 0.000) 3.587 5.906 ( 4.065 7.260 0.000) 8.321 6.215 ( 5.692 11.512 0.000) 12.842 6.254 ( -0.323 -0.710 0.000) 0.780 6.491 ( -4.401 -8.371 0.000) 9.457 6.517 ( -1.330 -1.817 0.000) 2.252 6.737 ( 0.980 -1.675 0.000) 1.941 7.644 ( -0.946 -2.077 0.000) 2.283 7.721 ( 0.213 -2.230 0.000) 2.240 8.637 ( 3.362 6.204 0.000) 7.056 8.797 ( -0.502 0.164 0.000) 0.528 9.012 ( 0.072 -0.679 0.000) 0.683 9.083 ( 3.107 5.759 0.000) 6.544 9.219 ( -2.223 -1.595 0.000) 2.737 9.236 ( 0.147 -0.560 0.000) 0.579 9.453 ( -2.956 -0.109 0.000) 2.958 9.555 ( 1.636 0.222 0.000) 1.651 9.640 ( 3.141 0.611 0.000) 3.200 9.659 ( 5.451 5.599 0.000) 7.814 9.723 ( 3.672 12.802 0.000) 13.318 9.813 ( -2.720 -1.858 0.000) 3.294 9.938 ( 4.788 9.626 0.000) 10.751 10.064 ( -0.357 5.160 0.000) 5.173 11.816 ( -1.235 -7.469 0.000) 7.570 11.846 ( -1.058 -11.163 0.000) 11.213 12.727 ( 0.689 6.053 0.000) 6.092 12.749 ( 1.086 4.667 0.000) 4.792 13.104 ( -0.643 -0.260 0.000) 0.694 13.128 ( 0.161 -0.110 0.000) 0.195 13.243 ( 2.683 4.583 0.000) 5.310 13.337 ( 0.562 0.648 0.000) 0.857 13.571 ( 10.321 17.373 0.000) 20.208 13.871 ( 7.164 13.091 0.000) 14.923 14.054 ( -6.095 -10.434 0.000) 12.083 14.476 ( -12.006 -20.799 0.000) 24.015 15.331 ( -6.766 -11.741 0.000) 13.551 15.388 ( -5.714 -10.119 0.000) 11.621 19.519 ( 0.772 2.602 0.000) 2.714 19.537 ( 2.054 2.795 0.000) 3.469 19.640 ( 1.650 -0.331 0.000) 1.682 19.646 ( 0.099 1.392 0.000) 1.396 19.868 ( 1.257 1.085 0.000) 1.660 20.142 ( 2.927 5.976 0.000) 6.654 21.676 ( 10.534 19.648 0.000) 22.294 22.474 ( 3.520 7.259 0.000) 8.067 22.830 ( 0.963 0.235 0.000) 0.991 23.285 ( -7.270 -12.036 0.000) 14.062 23.632 ( -0.509 -3.141 0.000) 3.182 23.828 ( -4.862 -6.804 0.000) 8.363 ======================= Grid point 24 (15/36) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -2.761 6.446 0.000) 7.012 1.142 ( -4.500 -7.100 0.000) 8.407 1.293 ( -11.571 -0.244 0.000) 11.573 1.373 ( 6.815 -12.808 0.000) 14.508 1.652 ( 5.076 6.717 0.000) 8.419 1.689 ( 4.294 7.743 0.000) 8.854 1.878 ( 2.134 0.020 0.000) 2.134 1.942 ( -3.046 11.260 0.000) 11.665 1.958 ( -2.058 -0.981 0.000) 2.279 1.988 ( 0.757 2.463 0.000) 2.577 2.178 ( -3.022 -7.498 0.000) 8.084 2.204 ( -0.740 1.097 0.000) 1.323 2.254 ( 2.347 -0.014 0.000) 2.347 2.274 ( 0.693 -11.933 0.000) 11.953 2.381 ( -1.521 1.766 0.000) 2.331 2.582 ( 1.245 0.146 0.000) 1.253 2.592 ( -4.572 -2.342 0.000) 5.137 2.640 ( -3.433 -2.474 0.000) 4.232 2.795 ( -1.968 -0.574 0.000) 2.050 2.941 ( 3.186 -5.278 0.000) 6.165 2.971 ( 2.925 -4.238 0.000) 5.149 3.187 ( -3.654 -2.788 0.000) 4.597 3.293 ( 2.189 3.647 0.000) 4.254 3.428 ( -2.447 0.268 0.000) 2.462 3.586 ( -3.911 -0.677 0.000) 3.969 3.777 ( -0.743 -7.866 0.000) 7.901 3.787 ( 2.438 3.319 0.000) 4.118 3.950 ( -8.197 8.776 0.000) 12.009 4.056 ( 10.654 16.086 0.000) 19.295 4.058 ( 5.682 6.403 0.000) 8.560 4.391 ( 6.489 8.660 0.000) 10.822 4.415 ( 6.994 -11.977 0.000) 13.869 4.558 ( -5.176 6.045 0.000) 7.958 4.798 ( -0.468 -0.429 0.000) 0.635 4.909 ( -0.521 11.840 0.000) 11.851 4.938 ( -1.261 -2.361 0.000) 2.676 5.146 ( 1.493 -5.162 0.000) 5.374 5.200 ( -3.094 1.346 0.000) 3.374 5.561 ( 2.727 -7.732 0.000) 8.199 5.587 ( -1.087 3.466 0.000) 3.633 5.686 ( -0.565 5.078 0.000) 5.109 5.787 ( 2.842 2.505 0.000) 3.788 6.035 ( 4.074 5.579 0.000) 6.908 6.227 ( -1.414 -1.789 0.000) 2.281 6.358 ( -2.784 -6.293 0.000) 6.881 6.380 ( 3.220 7.083 0.000) 7.780 6.497 ( -0.018 0.112 0.000) 0.113 6.715 ( 0.083 -4.888 0.000) 4.889 7.619 ( -1.158 0.681 0.000) 1.344 7.698 ( -1.290 -0.849 0.000) 1.544 8.747 ( 0.549 6.982 0.000) 7.003 8.808 ( 2.357 1.325 0.000) 2.704 8.994 ( -0.715 -2.045 0.000) 2.166 9.165 ( -3.909 1.616 0.000) 4.230 9.187 ( 1.274 5.504 0.000) 5.650 9.248 ( 2.072 0.847 0.000) 2.238 9.397 ( -3.566 0.900 0.000) 3.678 9.549 ( -0.556 -2.488 0.000) 2.550 9.700 ( 4.552 -1.725 0.000) 4.867 9.745 ( -3.009 -2.221 0.000) 3.740 9.768 ( 1.389 6.041 0.000) 6.199 9.903 ( 3.753 6.273 0.000) 7.310 10.119 ( 0.703 15.226 0.000) 15.242 10.156 ( 1.702 14.840 0.000) 14.938 11.662 ( 2.414 -23.042 0.000) 23.168 11.692 ( 3.567 -24.406 0.000) 24.665 12.792 ( -0.134 6.142 0.000) 6.143 12.814 ( -0.074 6.386 0.000) 6.386 13.097 ( 0.218 -0.582 0.000) 0.622 13.142 ( 0.856 1.755 0.000) 1.952 13.320 ( -2.873 1.410 0.000) 3.201 13.338 ( 1.899 4.488 0.000) 4.874 13.874 ( 6.771 14.355 0.000) 15.871 13.897 ( -0.667 -8.693 0.000) 8.718 14.079 ( 3.984 9.457 0.000) 10.262 14.157 ( -7.330 -12.803 0.000) 14.753 15.129 ( -5.465 -7.720 0.000) 9.458 15.212 ( -4.441 -7.963 0.000) 9.118 19.552 ( 0.231 2.451 0.000) 2.462 19.590 ( -0.097 3.606 0.000) 3.607 19.662 ( 1.469 -0.990 0.000) 1.772 19.666 ( 1.201 1.319 0.000) 1.784 19.879 ( 0.461 -1.679 0.000) 1.741 20.219 ( 1.511 2.576 0.000) 2.987 21.992 ( 7.793 14.008 0.000) 16.029 22.597 ( 2.609 6.867 0.000) 7.346 22.845 ( -0.450 0.705 0.000) 0.837 23.057 ( -5.369 -11.413 0.000) 12.613 23.607 ( -0.798 -0.918 0.000) 1.216 23.689 ( -2.825 -6.691 0.000) 7.263 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -8.909 12.119 0.000) 15.042 0.933 ( -7.391 2.697 0.000) 7.868 1.212 ( -1.804 -0.046 0.000) 1.805 1.384 ( 9.633 -11.880 0.000) 15.295 1.762 ( 1.742 1.672 0.000) 2.414 1.789 ( 5.399 1.459 0.000) 5.593 1.904 ( 4.448 -2.358 0.000) 5.034 1.931 ( 1.823 -4.121 0.000) 4.507 1.961 ( -5.593 9.196 0.000) 10.763 2.025 ( -1.332 3.411 0.000) 3.662 2.105 ( -5.314 -3.897 0.000) 6.590 2.168 ( 0.660 -5.306 0.000) 5.347 2.199 ( -0.026 -0.524 0.000) 0.525 2.275 ( 0.407 -0.796 0.000) 0.894 2.410 ( -0.350 6.672 0.000) 6.681 2.523 ( -2.352 -5.895 0.000) 6.347 2.549 ( 1.347 0.051 0.000) 1.348 2.626 ( 2.239 -0.155 0.000) 2.244 2.788 ( -0.261 3.073 0.000) 3.084 2.892 ( 0.196 -7.589 0.000) 7.592 3.003 ( -5.956 -1.602 0.000) 6.168 3.177 ( 7.968 4.861 0.000) 9.334 3.387 ( -0.900 -1.142 0.000) 1.454 3.407 ( 2.095 2.481 0.000) 3.247 3.522 ( 1.631 -0.932 0.000) 1.878 3.716 ( 1.015 -4.733 0.000) 4.841 3.786 ( -4.449 4.658 0.000) 6.442 3.945 ( -2.727 4.885 0.000) 5.595 4.183 ( 0.048 6.087 0.000) 6.087 4.241 ( -4.300 4.583 0.000) 6.285 4.352 ( 1.043 -13.339 0.000) 13.380 4.518 ( -1.950 4.324 0.000) 4.743 4.578 ( 0.799 8.619 0.000) 8.655 4.763 ( -0.612 -4.341 0.000) 4.384 4.866 ( -3.553 2.718 0.000) 4.473 5.017 ( 0.075 13.006 0.000) 13.006 5.133 ( 3.489 -5.728 0.000) 6.707 5.166 ( -2.716 -1.092 0.000) 2.928 5.534 ( 4.360 -9.305 0.000) 10.276 5.608 ( -1.827 4.770 0.000) 5.108 5.686 ( -2.929 2.451 0.000) 3.819 5.830 ( -0.161 0.731 0.000) 0.749 6.138 ( 1.916 2.817 0.000) 3.406 6.173 ( -2.329 -1.655 0.000) 2.858 6.297 ( 1.606 -2.972 0.000) 3.379 6.456 ( 0.472 2.844 0.000) 2.883 6.501 ( -1.915 1.790 0.000) 2.621 6.666 ( 1.526 -5.703 0.000) 5.904 7.615 ( -1.345 2.265 0.000) 2.634 7.673 ( -1.023 0.572 0.000) 1.172 8.766 ( -3.123 4.454 0.000) 5.439 8.902 ( 4.134 2.733 0.000) 4.956 8.938 ( -3.274 -3.072 0.000) 4.490 9.143 ( -1.812 4.474 0.000) 4.827 9.214 ( -0.902 2.224 0.000) 2.400 9.294 ( -1.323 1.455 0.000) 1.967 9.382 ( 0.516 2.644 0.000) 2.693 9.507 ( -1.200 -1.202 0.000) 1.699 9.680 ( -1.952 -2.132 0.000) 2.891 9.752 ( 4.168 -2.701 0.000) 4.967 9.806 ( -2.520 3.399 0.000) 4.231 9.950 ( -0.352 0.225 0.000) 0.418 10.242 ( -8.320 18.736 0.000) 20.500 10.292 ( -5.753 14.687 0.000) 15.774 11.532 ( 12.654 -25.775 0.000) 28.714 11.564 ( 12.818 -26.666 0.000) 29.587 12.828 ( -1.764 4.251 0.000) 4.602 12.852 ( -1.952 4.571 0.000) 4.971 13.097 ( 0.649 -0.961 0.000) 1.159 13.172 ( -1.081 1.886 0.000) 2.174 13.280 ( -1.943 3.235 0.000) 3.774 13.386 ( -1.423 2.618 0.000) 2.980 13.864 ( 3.390 -5.964 0.000) 6.860 14.014 ( -4.645 8.110 0.000) 9.346 14.017 ( 3.789 -6.572 0.000) 7.586 14.159 ( -2.179 4.149 0.000) 4.686 15.041 ( 1.031 -1.767 0.000) 2.046 15.126 ( 2.132 -3.972 0.000) 4.508 19.572 ( -0.613 2.311 0.000) 2.390 19.598 ( -2.479 3.393 0.000) 4.202 19.659 ( -0.118 -1.917 0.000) 1.921 19.700 ( 0.605 0.639 0.000) 0.880 19.864 ( 0.773 -2.436 0.000) 2.556 20.245 ( -0.048 0.481 0.000) 0.483 22.152 ( -2.884 6.731 0.000) 7.323 22.662 ( -1.911 4.126 0.000) 4.548 22.803 ( -2.704 0.410 0.000) 2.734 22.972 ( 5.175 -6.165 0.000) 8.049 23.564 ( -1.855 -0.276 0.000) 1.875 23.658 ( 3.778 -3.627 0.000) 5.237 ======================= Grid point 27 (17/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -8.411 9.676 0.000) 12.821 1.063 ( 7.827 14.265 0.000) 16.271 1.205 ( 2.423 -2.660 0.000) 3.598 1.455 ( 7.048 -5.318 0.000) 8.829 1.760 ( -3.528 -9.634 0.000) 10.259 1.782 ( -8.926 -6.085 0.000) 10.803 1.842 ( -2.757 -0.925 0.000) 2.908 1.938 ( -2.480 4.304 0.000) 4.967 1.984 ( 5.784 -1.163 0.000) 5.900 2.019 ( -7.881 2.190 0.000) 8.180 2.092 ( 7.082 8.112 0.000) 10.768 2.190 ( 7.882 -1.359 0.000) 7.998 2.195 ( -0.817 1.397 0.000) 1.619 2.267 ( -0.649 -2.751 0.000) 2.827 2.336 ( -9.125 5.391 0.000) 10.598 2.579 ( 7.393 0.731 0.000) 7.429 2.621 ( 5.704 0.660 0.000) 5.742 2.681 ( 4.683 -1.082 0.000) 4.806 2.835 ( 1.641 2.131 0.000) 2.690 2.862 ( 3.737 -3.230 0.000) 4.940 2.940 ( 2.986 -2.236 0.000) 3.730 3.219 ( -2.845 -1.736 0.000) 3.333 3.348 ( -2.899 -5.224 0.000) 5.974 3.454 ( 4.635 1.172 0.000) 4.781 3.620 ( 4.597 0.099 0.000) 4.598 3.734 ( 3.915 0.653 0.000) 3.969 3.746 ( -5.985 2.091 0.000) 6.339 3.947 ( -3.936 9.530 0.000) 10.311 4.041 ( -19.042 0.417 0.000) 19.047 4.146 ( -6.016 -0.480 0.000) 6.035 4.280 ( 3.400 -6.438 0.000) 7.281 4.396 ( -10.844 -1.499 0.000) 10.948 4.641 ( -0.335 0.786 0.000) 0.855 4.774 ( 1.810 1.510 0.000) 2.357 4.897 ( 1.594 3.385 0.000) 3.741 5.025 ( -8.574 -4.595 0.000) 9.727 5.134 ( 1.471 -3.082 0.000) 3.415 5.169 ( 2.792 7.385 0.000) 7.895 5.540 ( 4.656 -4.988 0.000) 6.823 5.599 ( -3.004 2.466 0.000) 3.887 5.666 ( -2.634 3.048 0.000) 4.028 5.796 ( -3.678 -1.040 0.000) 3.822 6.043 ( -7.533 -1.522 0.000) 7.685 6.221 ( 2.762 0.768 0.000) 2.867 6.355 ( 6.603 -0.366 0.000) 6.613 6.402 ( -8.096 -1.165 0.000) 8.179 6.492 ( 0.526 0.654 0.000) 0.839 6.688 ( 3.577 -0.370 0.000) 3.596 7.617 ( -0.159 1.475 0.000) 1.484 7.684 ( 0.690 1.834 0.000) 1.959 8.739 ( -5.149 2.694 0.000) 5.811 8.836 ( -3.841 -2.690 0.000) 4.690 8.978 ( 2.704 0.937 0.000) 2.862 9.180 ( 1.030 3.221 0.000) 3.382 9.201 ( -5.832 1.486 0.000) 6.019 9.236 ( -1.462 -1.209 0.000) 1.897 9.424 ( 1.782 1.200 0.000) 2.148 9.522 ( 2.027 1.611 0.000) 2.589 9.647 ( -0.741 -0.173 0.000) 0.761 9.756 ( -5.927 1.611 0.000) 6.142 9.785 ( 2.943 -2.382 0.000) 3.786 9.905 ( -6.244 0.214 0.000) 6.247 10.153 ( -15.182 5.605 0.000) 16.184 10.213 ( -11.067 1.500 0.000) 11.168 11.623 ( 17.833 -10.364 0.000) 20.626 11.638 ( 16.929 -11.654 0.000) 20.553 12.809 ( -3.908 1.576 0.000) 4.214 12.830 ( -4.550 1.792 0.000) 4.890 13.101 ( 0.678 -0.742 0.000) 1.005 13.141 ( -2.091 0.195 0.000) 2.100 13.320 ( 0.888 3.139 0.000) 3.262 13.337 ( -5.678 0.756 0.000) 5.728 13.874 ( -15.955 1.349 0.000) 16.012 13.897 ( 7.970 -3.809 0.000) 8.833 14.084 ( -9.982 0.911 0.000) 10.024 14.157 ( 14.727 -0.007 0.000) 14.727 15.128 ( 9.379 0.907 0.000) 9.423 15.209 ( 9.102 0.033 0.000) 9.102 19.566 ( -2.073 0.230 0.000) 2.086 19.580 ( -3.044 2.225 0.000) 3.770 19.637 ( -0.570 -0.106 0.000) 0.579 19.682 ( -1.813 -1.112 0.000) 2.127 19.869 ( 1.087 -0.544 0.000) 1.216 20.224 ( -2.742 -0.418 0.000) 2.774 22.006 ( -15.853 -0.894 0.000) 15.879 22.605 ( -6.968 0.488 0.000) 6.985 22.818 ( 0.452 2.647 0.000) 2.685 23.073 ( 11.703 -2.064 0.000) 11.884 23.576 ( 1.681 2.010 0.000) 2.620 23.715 ( 6.580 -2.232 0.000) 6.949 ======================= Grid point 35 (18/36) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 8.396 11.190 0.000) 13.990 1.049 ( -4.990 -3.281 0.000) 5.972 1.118 ( 1.306 -9.147 0.000) 9.240 1.262 ( -5.722 -4.265 0.000) 7.136 1.772 ( 0.366 5.249 0.000) 5.262 1.779 ( -2.100 1.261 0.000) 2.450 1.826 ( -0.412 -3.425 0.000) 3.450 1.883 ( -2.255 -5.492 0.000) 5.937 2.029 ( 2.832 2.477 0.000) 3.763 2.083 ( -3.217 -0.860 0.000) 3.330 2.112 ( 1.354 -0.626 0.000) 1.491 2.142 ( 3.353 2.117 0.000) 3.966 2.199 ( 0.013 -0.222 0.000) 0.222 2.262 ( -0.025 0.100 0.000) 0.103 2.444 ( -0.220 3.597 0.000) 3.603 2.507 ( 0.052 -4.819 0.000) 4.819 2.561 ( -1.360 -1.046 0.000) 1.715 2.593 ( -1.996 -2.434 0.000) 3.148 2.808 ( -0.521 2.122 0.000) 2.185 2.851 ( 0.841 -3.340 0.000) 3.444 3.039 ( 9.081 7.647 0.000) 11.872 3.189 ( -6.034 1.143 0.000) 6.141 3.364 ( -2.272 -6.167 0.000) 6.572 3.399 ( 2.789 6.238 0.000) 6.834 3.532 ( -3.553 -4.633 0.000) 5.838 3.661 ( -1.447 -3.796 0.000) 4.062 3.834 ( 1.818 1.488 0.000) 2.350 4.055 ( 0.810 2.625 0.000) 2.747 4.146 ( -1.505 0.022 0.000) 1.505 4.272 ( 2.541 -0.581 0.000) 2.607 4.287 ( 4.466 6.938 0.000) 8.251 4.569 ( 4.562 7.941 0.000) 9.158 4.637 ( -1.464 2.763 0.000) 3.127 4.727 ( -1.198 -5.604 0.000) 5.730 4.934 ( 2.290 1.687 0.000) 2.844 5.049 ( -3.332 -4.678 0.000) 5.743 5.120 ( 0.535 8.377 0.000) 8.394 5.213 ( 3.240 0.629 0.000) 3.301 5.396 ( -4.242 -8.117 0.000) 9.158 5.662 ( 0.976 3.480 0.000) 3.615 5.709 ( 0.867 -0.885 0.000) 1.239 5.832 ( 0.480 1.188 0.000) 1.281 6.137 ( 1.687 4.871 0.000) 5.155 6.189 ( -0.046 -2.055 0.000) 2.056 6.265 ( -2.072 -3.427 0.000) 4.005 6.493 ( 1.415 4.693 0.000) 4.902 6.512 ( 1.232 1.193 0.000) 1.715 6.607 ( -2.275 -5.548 0.000) 5.996 7.644 ( 0.865 1.562 0.000) 1.785 7.679 ( -0.397 -1.155 0.000) 1.221 8.833 ( 2.355 1.229 0.000) 2.656 8.872 ( -0.049 5.162 0.000) 5.162 8.942 ( -0.553 -3.305 0.000) 3.351 9.194 ( 0.222 0.938 0.000) 0.964 9.237 ( 0.112 0.413 0.000) 0.428 9.303 ( 1.723 2.935 0.000) 3.403 9.419 ( 0.324 1.929 0.000) 1.956 9.492 ( -0.963 -3.115 0.000) 3.260 9.669 ( 1.987 -0.329 0.000) 2.014 9.709 ( -3.009 -1.877 0.000) 3.547 9.852 ( 2.595 3.477 0.000) 4.339 9.929 ( -1.140 -1.422 0.000) 1.822 10.492 ( 8.947 17.599 0.000) 19.743 10.501 ( 8.770 17.727 0.000) 19.778 11.226 ( -9.754 -19.361 0.000) 21.679 11.233 ( -10.399 -19.851 0.000) 22.410 12.864 ( 0.787 1.672 0.000) 1.848 12.892 ( 0.887 1.849 0.000) 2.051 13.087 ( -0.244 -0.377 0.000) 0.449 13.189 ( 1.282 2.220 0.000) 2.564 13.341 ( 0.885 1.343 0.000) 1.608 13.395 ( -0.085 0.103 0.000) 0.133 13.806 ( 0.404 0.606 0.000) 0.728 13.943 ( -5.302 -9.161 0.000) 10.585 14.102 ( 4.878 8.486 0.000) 9.789 14.193 ( 0.858 1.599 0.000) 1.814 15.032 ( -1.102 -1.836 0.000) 2.141 15.080 ( -2.822 -5.049 0.000) 5.784 19.600 ( 0.584 2.113 0.000) 2.192 19.638 ( 0.087 -1.227 0.000) 1.231 19.651 ( 2.064 2.321 0.000) 3.106 19.689 ( -0.561 0.710 0.000) 0.905 19.838 ( -0.742 -1.811 0.000) 1.957 20.247 ( 0.252 0.562 0.000) 0.616 22.218 ( 4.193 7.948 0.000) 8.986 22.704 ( 1.803 3.408 0.000) 3.855 22.841 ( 2.630 -2.062 0.000) 3.342 22.876 ( -6.259 -4.825 0.000) 7.902 23.580 ( 1.843 -1.806 0.000) 2.580 23.602 ( -3.788 -1.770 0.000) 4.182 ======================= Grid point 109 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 0.000 22.750) 22.750 0.514 ( 0.000 0.000 22.750) 22.750 0.778 ( 0.000 0.000 29.543) 29.543 0.956 ( -0.000 -0.000 -17.732) 17.732 0.956 ( -0.000 0.000 -17.732) 17.732 1.141 ( -0.000 0.000 9.435) 9.435 1.141 ( 0.000 0.000 9.435) 9.435 1.151 ( 0.000 0.000 -5.924) 5.924 1.309 ( 0.000 0.000 -3.873) 3.873 1.309 ( 0.000 0.000 -3.873) 3.873 2.210 ( 0.000 -0.000 1.961) 1.961 2.420 ( -0.000 -0.000 -13.134) 13.134 2.537 ( 0.000 -0.000 3.939) 3.939 2.623 ( 0.000 0.000 -6.803) 6.803 2.672 ( -0.000 -0.000 3.570) 3.570 2.762 ( -0.000 0.000 -3.766) 3.766 2.898 ( -0.000 0.000 -0.589) 0.589 2.898 ( -0.000 0.000 -0.589) 0.589 2.910 ( 0.000 0.000 -1.243) 1.243 2.910 ( 0.000 0.000 -1.243) 1.243 3.527 ( 0.000 -0.000 5.001) 5.001 3.527 ( 0.000 -0.000 5.001) 5.001 3.610 ( 0.000 -0.000 -2.508) 2.508 3.610 ( 0.000 -0.000 -2.508) 2.508 3.765 ( -0.000 0.000 1.877) 1.877 3.765 ( -0.000 -0.000 1.877) 1.877 3.805 ( 0.000 -0.000 -1.765) 1.765 3.805 ( 0.000 0.000 -1.765) 1.765 3.930 ( 0.000 -0.000 6.467) 6.467 3.930 ( 0.000 0.000 6.467) 6.467 4.136 ( -0.000 0.000 -11.998) 11.998 4.136 ( -0.000 0.000 -11.998) 11.998 4.658 ( 0.000 -0.000 8.549) 8.549 4.658 ( -0.000 0.000 8.549) 8.549 4.797 ( -0.000 -0.000 21.262) 21.262 4.813 ( 0.000 0.000 -5.592) 5.592 4.813 ( 0.000 0.000 -5.592) 5.592 5.067 ( 0.000 0.000 -3.427) 3.427 5.106 ( 0.000 -0.000 3.869) 3.869 5.357 ( -0.000 0.000 5.334) 5.334 5.357 ( -0.000 0.000 5.334) 5.334 5.412 ( 0.000 -0.000 -22.021) 22.021 5.465 ( -0.000 -0.000 -3.785) 3.785 5.465 ( -0.000 0.000 -3.785) 3.785 6.385 ( 0.000 -0.000 11.691) 11.691 6.613 ( 0.000 -0.000 -8.939) 8.939 6.765 ( -0.000 0.000 6.704) 6.704 6.893 ( 0.000 0.000 -3.900) 3.900 7.799 ( 0.000 -0.000 1.376) 1.376 7.832 ( 0.000 0.000 -1.350) 1.350 8.934 ( 0.000 0.000 4.229) 4.229 8.934 ( 0.000 0.000 4.229) 4.229 9.041 ( 0.000 0.000 -4.711) 4.711 9.041 ( 0.000 -0.000 -4.711) 4.711 9.200 ( -0.000 0.000 1.815) 1.815 9.200 ( 0.000 -0.000 1.815) 1.815 9.260 ( 0.000 0.000 -4.007) 4.007 9.260 ( 0.000 0.000 -4.007) 4.007 9.500 ( -0.000 0.000 4.587) 4.587 9.500 ( 0.000 0.000 4.587) 4.587 9.570 ( 0.000 0.000 -1.983) 1.983 9.570 ( 0.000 -0.000 -1.983) 1.983 10.078 ( -0.000 0.000 4.027) 4.027 10.184 ( 0.000 0.000 -5.085) 5.085 10.483 ( -0.000 0.000 2.106) 2.106 10.517 ( -0.000 0.000 -0.973) 0.973 12.729 ( -0.000 0.000 0.352) 0.352 12.729 ( 0.000 -0.000 0.352) 0.352 12.737 ( 0.000 0.000 -0.357) 0.357 12.737 ( -0.000 0.000 -0.357) 0.357 13.138 ( -0.000 -0.000 0.120) 0.120 13.138 ( -0.000 0.000 0.120) 0.120 13.141 ( 0.000 -0.000 -0.117) 0.117 13.141 ( 0.000 0.000 -0.117) 0.117 15.934 ( -0.000 -0.000 0.042) 0.042 15.935 ( -0.000 0.000 -0.047) 0.047 17.235 ( 0.000 -0.000 0.194) 0.194 17.240 ( -0.000 -0.000 -0.192) 0.192 19.408 ( 0.000 -0.000 0.068) 0.068 19.408 ( -0.000 0.000 0.068) 0.068 19.409 ( -0.000 -0.000 -0.066) 0.066 19.409 ( 0.000 -0.000 -0.066) 0.066 19.619 ( 0.000 0.000 0.042) 0.042 19.619 ( 0.000 -0.000 0.042) 0.042 19.620 ( 0.000 0.000 -0.043) 0.043 19.620 ( -0.000 -0.000 -0.043) 0.043 23.673 ( -0.000 -0.000 3.274) 3.274 23.771 ( 0.000 -0.000 -5.554) 5.554 24.033 ( 0.000 0.000 5.366) 5.366 24.126 ( 0.000 -0.000 -3.085) 3.085 ======================= Grid point 110 (20/36) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.568 ( 7.972 5.101 11.817) 15.140 0.678 ( 14.120 7.454 15.259) 22.086 0.830 ( -7.053 -1.495 -9.002) 11.534 0.990 ( 8.854 -0.591 -10.866) 14.029 1.169 ( 11.916 12.241 9.212) 19.408 1.195 ( 13.460 6.519 9.219) 17.568 1.347 ( 12.705 7.707 5.174) 15.735 1.394 ( 15.012 7.922 -0.187) 16.976 1.404 ( 12.059 5.653 -1.406) 13.392 1.526 ( 16.923 10.654 -5.911) 20.852 2.078 ( -8.162 -4.757 16.308) 18.847 2.376 ( -5.523 -3.290 3.591) 7.363 2.402 ( -2.109 -1.113 -8.703) 9.024 2.480 ( -4.425 -2.407 2.692) 5.712 2.507 ( -10.740 -6.311 -5.685) 13.693 2.570 ( -3.050 -1.713 -10.287) 10.865 2.866 ( -2.931 -1.443 0.824) 3.369 2.900 ( -1.321 -0.718 -1.878) 2.406 3.033 ( 0.905 3.058 -1.160) 3.394 3.053 ( 4.489 -0.183 -2.559) 5.171 3.508 ( -3.483 -0.018 4.737) 5.879 3.587 ( -2.141 -2.089 -2.018) 3.608 3.619 ( 0.321 -4.535 0.586) 4.584 3.632 ( -7.101 -1.539 -0.649) 7.295 3.704 ( -5.772 -3.835 2.796) 7.473 3.763 ( -3.735 -1.664 -1.549) 4.373 3.786 ( -0.142 0.432 1.142) 1.230 3.874 ( -1.772 -1.344 -3.484) 4.134 3.912 ( -1.206 -1.850 4.206) 4.751 3.960 ( 5.136 5.733 4.667) 9.001 4.117 ( -1.524 -0.828 -11.683) 11.811 4.218 ( 11.810 5.654 -14.535) 19.563 4.630 ( -5.030 -2.242 10.018) 11.432 4.662 ( 1.357 0.300 7.102) 7.237 4.723 ( -3.053 -2.452 5.659) 6.881 4.775 ( -1.309 0.032 -3.327) 3.576 5.017 ( 10.508 5.532 9.965) 15.502 5.183 ( 5.688 6.265 0.460) 8.475 5.213 ( 8.325 2.384 -0.762) 8.693 5.305 ( 6.749 4.236 -5.782) 9.845 5.413 ( 5.056 2.284 3.044) 6.328 5.449 ( -1.200 0.008 -1.636) 2.029 5.500 ( 3.316 1.330 -3.453) 4.968 5.590 ( 6.075 3.611 -19.130) 20.394 6.386 ( 0.212 0.135 11.593) 11.595 6.611 ( -0.068 -0.028 -8.713) 8.713 6.743 ( -1.945 -1.121 6.177) 6.573 6.857 ( -3.190 -1.820 -3.412) 5.013 7.782 ( -1.441 -0.796 1.540) 2.254 7.817 ( -1.340 -0.735 -1.427) 2.091 8.796 ( -12.646 -7.176 15.779) 21.456 8.918 ( -1.428 -0.764 3.194) 3.581 8.965 ( 1.965 1.106 3.846) 4.458 9.063 ( -3.855 -2.515 -2.717) 5.345 9.090 ( -1.003 -0.173 -4.850) 4.956 9.149 ( 0.666 0.170 -6.512) 6.548 9.241 ( 3.570 1.936 1.101) 4.207 9.291 ( 2.728 1.457 -3.904) 4.981 9.463 ( -1.183 -0.621 5.473) 5.634 9.533 ( 3.358 1.265 3.701) 5.155 9.552 ( -0.743 0.317 -2.111) 2.260 9.598 ( 3.606 1.866 -1.792) 4.439 10.048 ( -2.998 -1.741 4.280) 5.508 10.149 ( -3.926 -2.287 -4.164) 6.163 10.951 ( 30.912 17.954 5.854) 36.224 11.227 ( 35.673 20.779 -22.903) 47.211 12.713 ( -1.257 -1.169 0.158) 1.724 12.719 ( -1.646 -0.843 -0.309) 1.875 12.823 ( 7.660 4.570 0.517) 8.935 12.874 ( 11.856 6.938 -6.329) 15.124 13.137 ( -0.151 -0.093 0.117) 0.212 13.139 ( -0.171 -0.100 -0.100) 0.222 13.158 ( 1.524 0.879 0.439) 1.814 13.170 ( 2.632 1.526 -0.502) 3.083 15.751 ( -52.855 -30.525 40.073) 73.016 15.870 ( -5.827 -3.367 -0.253) 6.734 15.897 ( -13.803 -7.966 7.819) 17.752 16.384 ( -53.845 -31.093 -13.773) 63.685 19.420 ( 1.153 0.697 0.030) 1.348 19.421 ( 1.052 0.619 -0.025) 1.221 19.618 ( -0.088 0.031 0.046) 0.104 19.619 ( -0.025 -0.009 -0.066) 0.071 19.671 ( 4.360 2.537 0.589) 5.079 19.688 ( 5.919 3.349 -0.839) 6.852 20.183 ( 47.287 27.266 15.607) 56.772 20.839 ( 57.980 33.443 -51.217) 84.281 23.442 ( -14.470 -8.352 16.196) 23.269 23.675 ( -7.717 -4.449 -8.328) 12.194 23.991 ( -3.668 -2.116 5.818) 7.196 24.092 ( -3.075 -1.780 -3.317) 4.860 ======================= Grid point 111 (21/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -1.834 3.738 3.586) 5.495 0.837 ( 13.376 8.219 -4.073) 16.219 1.046 ( 18.507 9.297 7.988) 22.198 1.202 ( 17.270 -7.938 -0.621) 19.017 1.281 ( 0.422 14.493 -0.764) 14.519 1.402 ( 4.298 1.281 -5.075) 6.772 1.631 ( 5.129 6.351 5.697) 9.955 1.690 ( 8.805 6.944 1.716) 11.344 1.834 ( 20.267 10.528 2.699) 22.997 1.892 ( 10.176 1.525 1.116) 10.350 1.970 ( 2.187 2.826 10.109) 10.722 2.309 ( -2.285 -2.298 -10.596) 11.080 2.320 ( -2.286 -0.998 1.793) 3.072 2.374 ( -3.956 -2.021 -3.814) 5.855 2.437 ( 3.138 3.325 3.914) 6.018 2.588 ( 4.005 3.690 -7.548) 9.307 2.784 ( -3.777 -2.322 1.526) 4.689 2.833 ( -6.140 -1.397 -2.500) 6.775 3.010 ( -3.566 -2.064 0.601) 4.164 3.039 ( -2.929 -4.310 -1.432) 5.404 3.383 ( -8.051 -9.735 1.666) 12.742 3.412 ( -8.985 -11.784 -0.427) 14.825 3.450 ( -8.664 3.665 3.619) 10.079 3.538 ( -4.715 1.173 -2.053) 5.275 3.656 ( -2.949 -2.567 -1.389) 4.149 3.672 ( 0.854 1.495 -1.847) 2.525 3.741 ( -2.783 -5.470 0.037) 6.137 3.780 ( -2.690 -6.295 -4.951) 8.448 3.866 ( -2.343 6.058 5.896) 8.772 4.066 ( -4.735 6.805 -9.552) 12.648 4.163 ( 5.862 -5.540 5.782) 9.924 4.323 ( -1.894 -7.181 -2.783) 7.931 4.561 ( 1.661 2.173 6.815) 7.344 4.635 ( -2.291 4.250 1.556) 5.073 4.734 ( 6.517 0.585 7.794) 10.176 4.827 ( 5.093 1.905 -1.997) 5.793 5.198 ( 3.835 5.881 6.661) 9.678 5.303 ( 1.593 -0.403 0.363) 1.683 5.365 ( 6.084 8.797 -3.032) 11.117 5.405 ( 1.347 -2.654 2.600) 3.951 5.532 ( 3.587 3.729 -2.391) 5.700 5.587 ( 13.872 3.617 -7.486) 16.173 5.605 ( 6.948 3.505 -0.737) 7.817 5.680 ( 4.079 2.914 -12.579) 13.540 6.394 ( 0.320 0.401 11.041) 11.053 6.610 ( -0.476 -0.035 -8.292) 8.306 6.686 ( -3.051 -1.815 5.225) 6.317 6.768 ( -4.337 -2.245 -1.920) 5.247 7.738 ( -2.825 -1.280 1.496) 3.444 7.772 ( -2.936 -1.198 -1.443) 3.484 8.661 ( -1.266 -0.533 12.641) 12.716 8.885 ( -0.873 -0.207 -1.793) 2.005 8.924 ( -3.062 -1.641 -0.253) 3.483 9.064 ( 2.783 0.883 3.905) 4.875 9.081 ( -0.723 0.012 -5.685) 5.730 9.250 ( 6.252 3.283 -8.016) 10.682 9.345 ( 6.334 2.267 0.419) 6.741 9.369 ( 4.309 2.103 -2.469) 5.393 9.424 ( -2.119 -1.615 5.252) 5.889 9.512 ( -2.233 -1.252 -2.725) 3.739 9.657 ( 6.489 3.873 4.506) 8.799 9.723 ( 7.258 4.022 -1.830) 8.497 9.965 ( -3.840 -2.422 3.748) 5.887 10.046 ( -4.575 -2.914 -3.088) 6.242 11.605 ( 25.103 15.873 6.124) 30.325 11.788 ( 17.147 11.804 -9.685) 22.960 12.665 ( -1.977 -3.149 0.136) 3.720 12.671 ( -2.442 -1.908 -0.394) 3.124 13.063 ( 13.061 8.010 1.980) 15.449 13.130 ( 2.094 1.212 -0.854) 2.566 13.133 ( 0.465 0.208 -0.239) 0.563 13.139 ( 3.621 2.277 -1.620) 4.574 13.235 ( 4.703 2.797 -1.709) 5.732 13.259 ( 9.953 5.725 -5.296) 12.644 14.854 ( -27.764 -16.074 27.744) 42.414 15.320 ( -39.195 -22.675 -14.369) 47.507 15.705 ( -9.956 -5.752 0.393) 11.505 15.712 ( -9.672 -5.556 -0.083) 11.154 19.455 ( 1.901 1.142 0.131) 2.222 19.458 ( 2.114 1.231 -0.132) 2.450 19.618 ( -0.009 0.474 0.046) 0.476 19.620 ( 0.101 0.164 -0.059) 0.202 19.789 ( 5.730 3.370 2.138) 6.983 19.847 ( 7.954 4.355 -2.802) 9.492 21.074 ( 32.638 18.631 19.411) 42.298 21.672 ( 24.230 13.779 -34.638) 44.460 23.182 ( -8.870 -5.045 17.485) 20.245 23.480 ( -9.336 -5.292 -11.037) 15.394 23.884 ( -5.765 -3.303 6.546) 9.327 23.997 ( -5.249 -3.115 -3.769) 7.174 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.769 ( -2.401 3.841 16.782) 17.383 1.124 ( 9.401 6.648 -14.101) 18.205 1.270 ( -0.134 -0.978 5.789) 5.873 1.360 ( -5.045 1.287 -2.648) 5.841 1.424 ( 12.712 8.134 5.005) 15.900 1.544 ( 13.003 1.533 -4.367) 13.802 1.712 ( 1.998 2.840 3.394) 4.855 1.781 ( 3.560 -0.013 0.319) 3.574 1.953 ( 1.796 -1.437 2.865) 3.674 2.000 ( 1.073 -3.614 -2.025) 4.279 2.098 ( 2.871 3.322 2.454) 5.030 2.248 ( -1.795 -1.006 -5.126) 5.523 2.324 ( -0.874 2.241 -0.431) 2.444 2.361 ( 0.353 5.224 -3.939) 6.552 2.501 ( -9.249 -1.494 2.493) 9.695 2.553 ( -8.528 -3.662 -2.424) 9.592 2.768 ( 2.012 -1.228 1.737) 2.928 2.778 ( 0.415 -2.763 1.088) 2.999 2.899 ( -3.758 -4.335 2.774) 6.372 2.960 ( 0.828 -2.805 -2.406) 3.788 3.237 ( 0.169 0.486 0.992) 1.117 3.269 ( 0.498 3.302 -2.195) 3.996 3.438 ( -0.828 3.505 5.038) 6.193 3.521 ( 3.846 1.424 -1.805) 4.481 3.557 ( -5.317 -8.548 4.549) 11.047 3.605 ( -1.262 -2.908 2.987) 4.355 3.654 ( -1.925 -3.133 -1.629) 4.022 3.817 ( -1.013 10.660 -9.251) 14.151 3.910 ( -2.511 5.114 3.006) 6.441 4.035 ( -0.152 -8.525 6.101) 10.485 4.050 ( -4.770 0.781 -6.693) 8.256 4.219 ( 3.713 -11.557 -8.733) 14.954 4.643 ( 1.484 6.578 5.865) 8.937 4.709 ( 1.923 4.166 -0.744) 4.649 4.881 ( 9.017 -0.996 5.505) 10.612 4.940 ( 4.070 1.795 -1.210) 4.610 5.225 ( -3.972 1.652 3.972) 5.855 5.314 ( 0.076 7.779 2.929) 8.312 5.414 ( 0.766 -2.809 -0.572) 2.967 5.506 ( 4.646 -0.307 -0.333) 4.668 5.595 ( 2.437 2.313 -1.640) 3.739 5.704 ( 3.461 0.488 -2.388) 4.233 5.795 ( 8.839 4.658 -0.177) 9.993 5.895 ( 11.898 5.727 -11.132) 17.271 6.401 ( -0.012 0.613 9.269) 9.289 6.558 ( -4.980 -2.131 -4.175) 6.839 6.623 ( -2.149 -1.722 4.309) 5.114 6.709 ( -1.229 0.354 -3.290) 3.530 7.665 ( -3.886 -1.715 1.329) 4.451 7.702 ( -4.012 -1.160 -1.808) 4.551 8.689 ( 2.670 1.362 9.762) 10.212 8.875 ( -1.001 -0.696 5.416) 5.552 8.913 ( 2.466 1.471 -7.875) 8.382 9.049 ( -0.565 -0.419 -7.885) 7.916 9.124 ( 1.373 0.975 8.418) 8.585 9.345 ( 1.634 0.531 -9.324) 9.481 9.352 ( -3.400 -1.931 4.697) 6.111 9.429 ( -1.067 -1.793 -3.612) 4.172 9.484 ( 7.218 1.931 0.502) 7.489 9.519 ( 5.601 3.059 -2.429) 6.829 9.787 ( 3.452 3.245 5.318) 7.122 9.863 ( 2.155 2.497 -1.465) 3.609 9.915 ( 2.213 -0.128 2.951) 3.691 9.982 ( 1.497 -1.760 -2.469) 3.381 12.045 ( 12.484 11.968 2.243) 17.439 12.099 ( 8.578 10.648 -2.314) 13.868 12.597 ( -1.118 -5.037 0.397) 5.175 12.608 ( -1.280 -4.211 -0.567) 4.437 13.126 ( -0.026 -0.407 0.195) 0.452 13.130 ( -0.276 0.091 -0.127) 0.317 13.205 ( 2.245 1.395 2.102) 3.377 13.261 ( 1.906 1.288 -2.794) 3.619 13.424 ( 14.265 8.460 4.442) 17.170 13.565 ( 14.066 8.002 -8.555) 18.305 14.401 ( -14.735 -8.557 13.321) 21.628 14.642 ( -22.983 -13.311 -7.974) 27.730 15.462 ( -11.634 -6.689 0.961) 13.454 15.485 ( -10.615 -6.056 -0.948) 12.258 19.496 ( 1.585 0.983 0.261) 1.883 19.503 ( 1.794 0.728 -0.259) 1.953 19.630 ( 0.896 0.721 0.070) 1.152 19.632 ( 0.711 1.529 -0.097) 1.689 19.902 ( 4.127 2.543 3.898) 6.221 20.006 ( 6.302 3.293 -4.908) 8.640 21.645 ( 20.706 11.367 15.852) 28.447 22.068 ( 13.917 7.497 -21.308) 26.531 23.034 ( -5.442 -2.707 12.850) 14.214 23.282 ( -8.713 -4.707 -9.957) 14.043 23.756 ( -5.504 -3.046 6.352) 8.939 23.872 ( -5.580 -3.564 -3.969) 7.719 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -3.151 3.022 22.659) 23.076 1.051 ( -13.803 -3.397 0.146) 14.215 1.212 ( -5.014 -1.666 3.216) 6.185 1.401 ( 5.081 2.308 -12.106) 13.331 1.578 ( 0.905 2.769 1.288) 3.186 1.691 ( 0.878 -0.885 -7.233) 7.340 1.813 ( 5.988 0.478 -0.240) 6.012 1.839 ( 2.485 0.046 -2.457) 3.495 1.954 ( 3.847 -3.873 1.904) 5.781 1.962 ( 1.739 -3.437 0.768) 3.928 2.165 ( 1.756 2.212 2.395) 3.703 2.239 ( 0.295 1.457 -3.462) 3.768 2.288 ( -6.699 -1.336 3.352) 7.609 2.348 ( -5.638 0.681 -2.199) 6.089 2.400 ( 2.046 6.596 1.932) 7.171 2.459 ( 2.438 2.353 -3.350) 4.765 2.663 ( -5.394 -5.103 1.205) 7.523 2.686 ( -5.270 -5.960 -0.731) 7.990 2.854 ( -1.268 -0.661 6.283) 6.443 2.988 ( 1.091 1.387 -5.288) 5.575 3.265 ( -2.387 -2.810 2.814) 4.638 3.293 ( -0.492 2.101 1.126) 2.434 3.390 ( -4.913 -6.903 5.827) 10.283 3.463 ( 0.422 -1.079 7.393) 7.483 3.548 ( -1.522 -1.664 -6.376) 6.763 3.617 ( 0.608 -0.888 -4.857) 4.975 3.774 ( 5.596 2.973 7.930) 10.151 3.833 ( 2.152 5.345 2.766) 6.391 3.867 ( 0.667 9.172 -2.469) 9.522 4.057 ( 2.353 1.094 -7.973) 8.384 4.097 ( 9.314 -1.598 -1.657) 9.594 4.255 ( 6.304 -1.735 -9.603) 11.618 4.698 ( -1.742 4.542 3.327) 5.894 4.748 ( -0.017 0.367 -1.115) 1.174 4.898 ( -1.790 -5.958 2.140) 6.579 4.928 ( -4.802 -1.788 -0.658) 5.166 5.257 ( 3.940 3.891 9.221) 10.756 5.395 ( 0.997 -1.809 5.565) 5.936 5.410 ( 1.015 7.063 -2.286) 7.492 5.555 ( 3.389 -1.636 -2.791) 4.685 5.629 ( -0.415 0.676 0.041) 0.795 5.734 ( 0.740 -0.455 -4.378) 4.463 5.991 ( 8.361 4.452 1.187) 9.547 6.088 ( 6.014 2.514 -7.817) 10.178 6.401 ( -0.975 -0.010 4.257) 4.367 6.449 ( -4.176 -2.166 -0.140) 4.707 6.582 ( -1.334 -0.550 5.902) 6.076 6.712 ( -0.035 1.160 -5.282) 5.408 7.594 ( -2.613 -1.171 1.093) 3.065 7.630 ( -3.055 -0.797 -2.017) 3.746 8.727 ( 0.585 -0.058 7.467) 7.490 8.881 ( 1.175 -0.009 -0.251) 1.201 8.959 ( 2.201 1.109 -1.090) 2.695 9.079 ( 1.665 0.948 -0.828) 2.087 9.137 ( 0.961 1.081 3.679) 3.953 9.283 ( -2.501 -1.491 3.703) 4.711 9.313 ( -2.873 -2.006 -5.171) 6.246 9.395 ( -1.610 -0.922 -8.261) 8.467 9.599 ( 4.306 1.077 0.535) 4.471 9.643 ( 4.713 2.217 -3.337) 6.186 9.811 ( -0.634 0.738 4.589) 4.691 9.874 ( -0.244 0.922 -0.601) 1.127 9.991 ( 4.172 0.897 3.635) 5.605 10.064 ( 5.518 0.427 -2.545) 6.092 12.262 ( 2.502 8.657 0.842) 9.051 12.281 ( 1.660 9.206 -0.765) 9.385 12.547 ( 1.590 -5.435 0.575) 5.692 12.562 ( 1.557 -5.461 -0.634) 5.714 13.124 ( 0.036 -0.132 0.219) 0.258 13.128 ( 0.001 0.052 -0.110) 0.122 13.243 ( 0.421 0.223 1.117) 1.214 13.271 ( 0.230 0.212 -1.254) 1.292 13.713 ( 10.387 5.983 3.505) 12.489 13.822 ( 8.692 4.752 -6.379) 11.783 14.182 ( -5.519 -3.195 5.993) 8.751 14.277 ( -10.653 -6.110 -2.755) 12.586 15.226 ( -8.932 -5.089 1.890) 10.452 15.273 ( -7.945 -4.483 -2.039) 9.348 19.518 ( 0.381 0.307 0.247) 0.548 19.524 ( 0.537 -0.010 -0.257) 0.596 19.662 ( 1.551 0.976 0.225) 1.847 19.668 ( 1.248 1.736 -0.306) 2.160 19.967 ( 1.624 1.122 5.366) 5.717 20.107 ( 3.088 1.517 -6.535) 7.386 22.002 ( 12.476 6.375 12.418) 18.721 22.308 ( 8.480 4.238 -14.200) 17.073 22.932 ( -4.567 -1.738 8.632) 9.919 23.111 ( -6.608 -3.468 -7.500) 10.581 23.658 ( -3.362 -1.684 5.470) 6.638 23.764 ( -3.433 -2.504 -3.782) 5.689 ======================= Grid point 114 (24/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 0.000 21.597) 21.597 0.860 ( 0.000 0.000 6.587) 6.587 1.141 ( 0.000 0.000 4.589) 4.589 1.449 ( 0.000 0.000 -17.216) 17.216 1.587 ( 0.000 0.000 -0.219) 0.219 1.668 ( 0.000 0.000 -8.243) 8.243 1.839 ( 0.000 0.000 1.085) 1.085 1.865 ( 0.000 0.000 -1.023) 1.023 1.972 ( 0.000 -0.000 0.127) 0.127 1.980 ( 0.000 0.000 -0.704) 0.704 2.183 ( 0.000 0.000 3.324) 3.324 2.248 ( 0.000 0.000 0.194) 0.194 2.296 ( 0.000 -0.000 -1.626) 1.626 2.301 ( 0.000 -0.000 -0.353) 0.353 2.463 ( 0.000 0.000 3.016) 3.016 2.531 ( 0.000 -0.000 -3.078) 3.078 2.562 ( 0.000 0.000 0.792) 0.792 2.589 ( 0.000 -0.000 -1.576) 1.576 2.841 ( 0.000 0.000 7.459) 7.459 2.999 ( 0.000 0.000 -6.416) 6.416 3.210 ( 0.000 0.000 5.271) 5.271 3.285 ( 0.000 -0.000 10.094) 10.094 3.307 ( -0.000 0.000 -2.688) 2.688 3.461 ( -0.000 0.000 8.691) 8.691 3.513 ( 0.000 -0.000 -9.025) 9.025 3.604 ( 0.000 0.000 -4.604) 4.604 3.766 ( 0.000 0.000 7.478) 7.478 3.908 ( 0.000 0.000 1.186) 1.186 4.024 ( 0.000 0.000 -1.510) 1.510 4.094 ( 0.000 -0.000 -13.317) 13.317 4.197 ( 0.000 0.000 3.189) 3.189 4.322 ( 0.000 0.000 -8.010) 8.010 4.690 ( 0.000 0.000 -0.476) 0.476 4.715 ( 0.000 -0.000 -1.606) 1.606 4.841 ( 0.000 0.000 3.084) 3.084 4.862 ( 0.000 0.000 2.020) 2.020 5.322 ( 0.000 0.000 9.249) 9.249 5.403 ( 0.000 -0.000 7.301) 7.301 5.449 ( -0.000 0.000 -2.175) 2.175 5.600 ( 0.000 0.000 4.971) 4.971 5.603 ( -0.000 0.000 -8.839) 8.839 5.737 ( 0.000 0.000 -6.281) 6.281 6.110 ( -0.000 -0.000 -0.050) 0.050 6.133 ( 0.000 0.000 -2.874) 2.874 6.366 ( 0.000 0.000 1.941) 1.941 6.419 ( -0.000 0.000 -1.394) 1.394 6.569 ( 0.000 0.000 7.642) 7.642 6.718 ( 0.000 0.000 -5.550) 5.550 7.566 ( 0.000 0.000 0.859) 0.859 7.599 ( 0.000 0.000 -1.937) 1.937 8.726 ( 0.000 0.000 6.515) 6.515 8.885 ( 0.000 0.000 -6.300) 6.300 9.033 ( 0.000 0.000 7.894) 7.894 9.037 ( -0.000 -0.000 6.468) 6.468 9.219 ( 0.000 0.000 -2.017) 2.017 9.223 ( -0.000 -0.000 -3.613) 3.613 9.267 ( 0.000 0.000 -1.989) 1.989 9.369 ( 0.000 0.000 -7.421) 7.421 9.639 ( 0.000 0.000 0.692) 0.692 9.694 ( 0.000 0.000 -4.334) 4.334 9.811 ( 0.000 0.000 4.932) 4.932 9.879 ( 0.000 0.000 -1.090) 1.090 10.034 ( 0.000 0.000 4.455) 4.455 10.116 ( 0.000 -0.000 -2.726) 2.726 12.318 ( -0.000 0.000 0.672) 0.672 12.332 ( 0.000 0.000 -0.561) 0.561 12.541 ( 0.000 0.000 0.472) 0.472 12.552 ( 0.000 -0.000 -0.516) 0.516 13.123 ( 0.000 0.000 0.274) 0.274 13.129 ( 0.000 0.000 -0.229) 0.229 13.235 ( 0.000 0.000 1.929) 1.929 13.282 ( 0.000 0.000 -2.148) 2.148 13.834 ( 0.000 0.000 2.481) 2.481 13.917 ( 0.000 0.000 -4.986) 4.986 14.131 ( 0.000 0.000 3.130) 3.130 14.162 ( 0.000 0.000 -0.082) 0.082 15.119 ( 0.000 0.000 2.373) 2.373 15.178 ( 0.000 0.000 -2.601) 2.601 19.522 ( 0.000 0.000 0.233) 0.233 19.527 ( 0.000 0.000 -0.257) 0.257 19.683 ( 0.000 0.000 0.231) 0.231 19.689 ( 0.000 0.000 -0.364) 0.364 19.984 ( 0.000 0.000 5.989) 5.989 20.138 ( 0.000 0.000 -7.174) 7.174 22.147 ( 0.000 0.000 10.944) 10.944 22.406 ( 0.000 0.000 -11.453) 11.453 22.874 ( 0.000 0.000 7.146) 7.146 23.033 ( 0.000 0.000 -6.938) 6.938 23.621 ( 0.000 0.000 5.203) 5.203 23.723 ( 0.000 0.000 -3.656) 3.656 ======================= Grid point 121 (25/36) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.760 ( 8.875 11.991 1.193) 14.966 0.808 ( 5.348 -2.309 -2.617) 6.386 0.886 ( 6.677 15.270 7.073) 18.105 0.989 ( -4.119 9.076 -0.450) 9.977 1.368 ( 5.844 7.827 0.114) 9.769 1.453 ( 4.115 5.046 -4.176) 7.735 1.579 ( 8.715 8.247 4.735) 12.899 1.603 ( 9.429 17.082 2.824) 19.715 1.687 ( 13.223 25.266 6.230) 29.190 1.805 ( 7.150 15.408 -4.854) 17.666 1.982 ( -1.800 -3.181 16.218) 16.625 2.326 ( -1.019 -1.578 1.924) 2.689 2.339 ( -2.941 -4.104 -9.667) 10.906 2.394 ( -2.142 -4.101 -3.823) 6.002 2.427 ( 0.047 -1.654 2.259) 2.800 2.559 ( 1.807 1.906 -9.577) 9.931 2.820 ( -2.104 -3.887 1.711) 4.740 2.859 ( -0.482 -3.586 -1.466) 3.904 3.020 ( -1.395 -2.656 0.984) 3.157 3.071 ( -2.846 -1.880 -3.025) 4.559 3.381 ( -5.061 -11.172 1.732) 12.386 3.443 ( -8.159 -3.839 -4.198) 9.947 3.603 ( 0.679 -9.821 3.797) 10.552 3.627 ( 1.708 -9.704 0.766) 9.883 3.642 ( -4.869 -3.072 0.034) 5.757 3.671 ( -8.803 1.689 3.436) 9.600 3.703 ( -0.084 -4.425 -3.408) 5.586 3.783 ( -4.220 0.044 -6.462) 7.718 3.878 ( 1.355 -5.252 4.230) 6.878 4.025 ( 3.674 -2.593 -4.303) 6.224 4.182 ( 1.677 9.319 1.536) 9.593 4.351 ( -1.810 4.841 -6.211) 8.080 4.564 ( 1.228 -3.145 10.728) 11.247 4.677 ( -1.161 3.255 6.940) 7.753 4.691 ( 3.248 -2.796 0.958) 4.391 4.758 ( -1.584 1.922 -1.712) 3.022 5.201 ( 7.665 6.746 8.602) 13.351 5.239 ( 1.469 6.267 5.479) 8.453 5.379 ( 6.961 3.761 -6.477) 10.225 5.405 ( 1.327 2.753 -3.558) 4.690 5.429 ( 0.794 6.746 -3.325) 7.563 5.549 ( 1.524 6.712 -5.851) 9.034 5.564 ( 5.399 9.154 0.373) 10.634 5.670 ( 2.538 4.160 -13.125) 14.000 6.393 ( 0.429 0.520 11.227) 11.247 6.611 ( 0.041 -0.152 -8.263) 8.264 6.704 ( -1.623 -2.797 5.282) 6.193 6.790 ( -2.619 -4.811 -2.116) 5.872 7.754 ( -1.017 -2.193 1.493) 2.841 7.787 ( -1.080 -2.415 -1.378) 2.983 8.674 ( -1.757 -3.417 13.785) 14.311 8.892 ( -0.647 -1.538 -0.742) 1.826 8.942 ( -1.896 -3.523 -0.566) 4.041 9.047 ( 1.270 2.749 5.605) 6.370 9.087 ( -0.349 -0.581 -8.118) 8.146 9.216 ( 3.338 5.975 -7.268) 9.983 9.327 ( 2.718 6.735 0.156) 7.265 9.351 ( 2.537 4.870 -2.789) 6.159 9.441 ( -1.029 -1.614 5.549) 5.870 9.529 ( -0.857 -1.290 -2.697) 3.110 9.611 ( 3.299 5.396 4.299) 7.648 9.674 ( 3.109 5.800 -1.731) 6.805 9.989 ( -2.363 -3.915 3.945) 6.039 10.076 ( -2.816 -4.618 -3.382) 6.379 11.432 ( 16.086 26.416 6.754) 31.658 11.655 ( 11.797 18.339 -12.910) 25.341 12.684 ( -1.836 -1.325 0.458) 2.310 12.699 ( -1.171 -1.038 -0.807) 1.761 12.986 ( 7.491 12.247 1.849) 14.475 13.081 ( 6.840 11.487 -7.268) 15.217 13.133 ( -0.245 -0.309 0.184) 0.435 13.136 ( -0.057 -0.170 -0.110) 0.211 13.205 ( 3.440 5.893 -1.569) 7.001 13.220 ( 2.042 3.567 -1.238) 4.292 15.033 ( -19.436 -33.601 33.338) 51.169 15.562 ( -24.851 -42.981 -15.430) 51.991 15.762 ( -5.199 -9.022 0.368) 10.420 15.769 ( -5.847 -10.138 -0.137) 11.704 19.441 ( 1.016 1.676 0.090) 1.962 19.443 ( 1.043 1.745 -0.035) 2.033 19.622 ( 0.274 0.108 0.005) 0.294 19.623 ( 0.297 0.184 -0.053) 0.353 19.753 ( 3.289 5.620 1.709) 6.732 19.800 ( 4.363 7.894 -2.287) 9.305 20.869 ( 21.168 36.914 19.704) 46.893 21.515 ( 17.067 29.809 -39.608) 52.427 23.240 ( -5.902 -10.288 18.248) 21.763 23.535 ( -5.283 -9.249 -10.647) 15.060 23.916 ( -3.160 -5.498 6.371) 8.989 24.026 ( -2.895 -4.932 -3.652) 6.786 ======================= Grid point 122 (26/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.854 ( -0.286 3.505 8.070) 8.803 1.046 ( 9.927 12.365 -7.867) 17.702 1.118 ( 10.521 1.858 5.591) 12.058 1.195 ( 14.409 8.259 -0.350) 16.612 1.516 ( 1.878 10.385 -1.544) 10.666 1.532 ( 0.698 5.734 -2.451) 6.275 1.700 ( 2.451 2.378 4.795) 5.887 1.761 ( -4.379 -2.951 3.441) 6.303 1.912 ( 2.621 5.301 4.960) 7.718 1.965 ( 2.841 2.040 -3.678) 5.075 2.101 ( 3.532 6.810 2.428) 8.046 2.273 ( -2.088 -1.099 -4.928) 5.464 2.340 ( -0.036 -0.869 -1.901) 2.091 2.360 ( 3.792 4.146 -4.863) 7.431 2.526 ( 6.146 2.644 6.350) 9.225 2.628 ( -0.349 -2.224 -2.182) 3.135 2.750 ( -1.379 0.007 2.667) 3.002 2.805 ( -4.789 -1.232 -1.216) 5.092 2.908 ( -4.586 -7.396 -0.102) 8.703 2.934 ( -5.520 -5.708 -2.112) 8.217 3.220 ( -1.159 -3.157 2.487) 4.182 3.310 ( -3.069 3.160 -5.693) 7.198 3.447 ( -2.626 -15.217 2.179) 15.595 3.493 ( -2.404 -11.201 -1.599) 11.567 3.537 ( -4.178 -0.944 4.199) 5.998 3.609 ( -1.659 2.435 0.211) 2.954 3.708 ( -0.703 5.786 3.619) 6.861 3.854 ( 4.521 6.269 -7.941) 11.082 3.881 ( 5.724 -3.881 2.938) 7.514 4.028 ( 3.204 -8.741 -7.855) 12.181 4.136 ( -11.901 1.507 4.362) 12.765 4.256 ( -10.580 3.683 -5.059) 12.292 4.677 ( 10.622 -0.297 9.409) 14.193 4.703 ( -0.355 5.745 5.198) 7.756 4.753 ( -0.862 4.855 0.586) 4.966 4.834 ( 9.747 1.556 -3.821) 10.584 5.291 ( 5.328 -2.202 7.950) 9.820 5.330 ( -4.376 -1.527 3.732) 5.950 5.403 ( 1.949 10.571 2.582) 11.055 5.482 ( 0.223 -2.583 -8.897) 9.267 5.542 ( 6.457 4.723 -1.683) 8.175 5.681 ( 2.150 5.675 -3.848) 7.186 5.736 ( 5.550 8.167 -0.561) 9.890 5.801 ( 7.586 9.233 -11.420) 16.529 6.407 ( 0.428 0.755 10.320) 10.356 6.591 ( -1.829 -2.867 -5.739) 6.671 6.638 ( -2.768 -3.118 4.555) 6.175 6.716 ( -0.822 -2.454 -2.488) 3.591 7.704 ( -2.443 -2.245 1.450) 3.621 7.740 ( -1.940 -2.141 -1.680) 3.342 8.674 ( 1.609 2.286 10.642) 11.003 8.887 ( -0.901 -0.808 6.686) 6.795 8.902 ( 0.945 1.232 -8.807) 8.943 9.060 ( -0.929 -0.399 -7.833) 7.898 9.108 ( 1.721 1.654 7.071) 7.463 9.321 ( 2.892 3.519 -10.221) 11.190 9.386 ( -2.528 -1.563 4.033) 5.010 9.426 ( -0.012 2.326 -0.866) 2.482 9.465 ( 2.811 9.165 0.695) 9.611 9.522 ( 1.048 4.232 -2.893) 5.232 9.732 ( 5.510 3.545 4.790) 8.117 9.800 ( 6.113 3.559 -1.865) 7.316 9.916 ( -2.390 -1.758 3.953) 4.942 9.995 ( -2.810 -1.231 -2.849) 4.187 11.859 ( 15.005 6.640 3.141) 16.706 11.940 ( 11.881 1.308 -3.720) 12.519 12.641 ( -3.256 2.070 0.802) 3.941 12.663 ( -3.341 2.219 -1.029) 4.141 13.123 ( -0.205 -0.465 0.517) 0.725 13.131 ( -0.024 -0.197 -0.243) 0.313 13.194 ( 1.895 2.828 1.787) 3.845 13.241 ( 4.999 6.352 -1.961) 8.318 13.330 ( 8.568 10.688 3.151) 14.056 13.460 ( 11.225 13.829 -9.038) 19.973 14.522 ( -14.159 -17.250 17.458) 28.334 14.835 ( -21.458 -25.397 -10.297) 34.807 15.553 ( -8.634 -9.905 0.637) 13.156 15.567 ( -7.939 -9.299 -0.550) 12.239 19.483 ( 1.776 1.643 0.168) 2.426 19.486 ( 1.627 2.151 -0.061) 2.697 19.629 ( 0.310 0.666 0.200) 0.761 19.635 ( 0.679 0.776 -0.244) 1.060 19.863 ( 3.896 3.971 3.277) 6.456 19.952 ( 5.187 6.188 -4.289) 9.143 21.470 ( 17.962 21.135 17.352) 32.717 21.952 ( 12.074 14.509 -25.218) 31.499 23.084 ( -4.446 -4.782 14.603) 15.996 23.353 ( -6.641 -7.612 -10.433) 14.522 23.798 ( -4.316 -5.343 6.212) 9.261 23.910 ( -4.595 -5.821 -3.824) 8.344 ======================= Grid point 123 (27/36) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.857 ( -4.048 4.671 19.436) 20.395 1.239 ( -0.247 1.519 -8.349) 8.490 1.258 ( -2.224 2.539 0.897) 3.493 1.350 ( 2.152 -0.659 -5.265) 5.726 1.606 ( 5.213 8.614 4.101) 10.872 1.671 ( 7.519 -1.412 1.662) 7.829 1.682 ( -1.433 4.914 -0.629) 5.157 1.761 ( 3.849 0.176 -3.458) 5.177 1.927 ( -1.202 2.066 1.065) 2.617 1.962 ( -2.641 -0.537 -2.547) 3.708 2.165 ( 0.674 2.879 2.373) 3.791 2.247 ( -0.384 -0.584 -3.792) 3.856 2.382 ( -3.315 -4.143 0.594) 5.339 2.394 ( -5.126 -3.870 0.196) 6.426 2.445 ( -1.006 -0.678 0.988) 1.565 2.481 ( -4.002 0.806 -2.101) 4.591 2.676 ( -3.537 -5.104 1.134) 6.313 2.703 ( -4.173 -5.314 -0.892) 6.815 2.855 ( -0.299 -0.758 3.674) 3.764 2.934 ( 5.204 -0.137 -3.093) 6.055 3.217 ( -1.505 -9.773 3.160) 10.381 3.293 ( -1.940 -5.802 -2.879) 6.761 3.336 ( 3.236 -5.626 4.683) 8.003 3.449 ( 0.547 -1.241 -2.121) 2.518 3.529 ( 2.050 6.864 5.125) 8.808 3.672 ( 1.845 7.946 -4.417) 9.277 3.769 ( 2.109 6.495 5.807) 8.964 3.895 ( -0.886 4.367 4.265) 6.168 3.934 ( -2.977 -7.683 -1.926) 8.461 4.010 ( -0.492 2.467 4.150) 4.853 4.061 ( 6.879 9.436 -10.646) 15.801 4.186 ( -2.853 5.816 -11.964) 13.606 4.718 ( 2.421 -4.268 2.622) 5.563 4.755 ( -0.590 2.522 -0.516) 2.641 4.858 ( 2.840 2.255 6.507) 7.450 4.955 ( 1.396 0.845 -2.275) 2.800 5.265 ( -1.535 1.973 8.203) 8.576 5.337 ( 2.383 -3.888 7.248) 8.563 5.465 ( 1.982 1.929 -6.795) 7.336 5.507 ( 1.497 3.832 -2.916) 5.043 5.643 ( 0.876 2.645 1.314) 3.081 5.726 ( -0.226 1.787 -2.801) 3.330 5.912 ( 7.164 6.988 0.476) 10.019 6.016 ( 7.174 6.606 -9.731) 13.777 6.417 ( -0.271 0.890 6.955) 7.017 6.492 ( -4.318 -4.681 -0.473) 6.386 6.582 ( -0.809 -2.491 4.852) 5.514 6.706 ( 0.629 -1.167 -5.481) 5.639 7.639 ( -3.247 -0.927 1.549) 3.715 7.683 ( -3.183 -0.809 -2.243) 3.977 8.736 ( 0.993 3.905 8.470) 9.380 8.873 ( 0.517 0.724 5.136) 5.212 8.955 ( 0.913 2.939 -6.926) 7.578 9.058 ( 1.333 1.234 -5.973) 6.243 9.135 ( 0.553 0.135 7.597) 7.618 9.318 ( -3.310 -1.343 3.890) 5.281 9.351 ( -2.548 0.342 -6.277) 6.783 9.398 ( -0.451 -1.445 -7.471) 7.623 9.601 ( 1.749 9.491 0.703) 9.677 9.639 ( 2.867 8.445 -2.669) 9.309 9.830 ( 1.459 0.978 4.893) 5.199 9.858 ( 1.862 -0.699 2.513) 3.205 9.964 ( 4.518 4.062 -0.634) 6.108 9.980 ( 1.478 3.044 -1.644) 3.762 12.040 ( 11.455 -13.238 1.264) 17.552 12.070 ( 11.094 -14.212 -1.254) 18.073 12.639 ( -3.024 8.897 0.583) 9.415 12.654 ( -3.373 8.403 -0.686) 9.081 13.119 ( 0.221 -0.169 0.796) 0.843 13.130 ( -0.023 0.039 -0.188) 0.194 13.248 ( 1.211 3.129 1.153) 3.548 13.286 ( -0.759 1.399 -1.989) 2.547 13.636 ( 10.165 13.057 3.692) 16.954 13.752 ( 8.745 10.758 -6.936) 15.503 14.221 ( -6.780 -9.609 8.821) 14.701 14.374 ( -12.277 -13.822 -4.934) 19.135 15.311 ( -8.973 -8.766 1.431) 12.626 15.347 ( -7.954 -8.150 -1.530) 11.490 19.520 ( 0.811 1.430 0.242) 1.662 19.526 ( 0.422 2.199 -0.215) 2.250 19.650 ( 1.212 1.145 0.540) 1.752 19.661 ( 1.339 1.046 -0.425) 1.751 19.942 ( 2.428 1.354 4.780) 5.530 20.071 ( 3.556 3.230 -6.150) 7.804 21.882 ( 12.731 13.152 13.741) 22.888 22.231 ( 8.486 9.406 -16.669) 20.936 22.986 ( -3.865 -2.315 9.750) 10.741 23.175 ( -6.612 -6.677 -7.235) 11.859 23.689 ( -3.343 -3.677 4.587) 6.763 23.781 ( -3.710 -5.765 -3.364) 7.636 ======================= Grid point 124 (28/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.830 ( -4.346 5.652 22.387) 23.495 1.005 ( -15.414 -1.442 4.052) 16.003 1.194 ( -4.642 -0.546 1.427) 4.887 1.432 ( 2.326 0.782 -15.854) 16.043 1.643 ( -0.213 -0.332 0.306) 0.499 1.727 ( -3.651 4.963 -4.794) 7.807 1.811 ( 6.866 0.729 1.161) 7.002 1.825 ( 2.623 1.379 -1.067) 3.149 1.936 ( 0.197 2.168 0.287) 2.196 1.970 ( 2.026 3.315 -1.723) 4.250 2.173 ( -0.877 -2.072 2.133) 3.101 2.233 ( 0.292 -2.601 -1.237) 2.895 2.266 ( 1.144 0.025 0.285) 1.179 2.300 ( -0.988 -1.996 -1.431) 2.647 2.435 ( -0.034 -5.926 3.747) 7.012 2.519 ( 0.155 -4.078 -3.947) 5.677 2.604 ( -2.785 2.527 1.631) 4.099 2.627 ( -1.870 3.534 -0.199) 4.003 2.829 ( -0.801 -3.129 5.977) 6.794 2.970 ( 0.948 -4.715 -6.164) 7.819 3.138 ( 3.882 -5.328 4.583) 8.029 3.207 ( 0.653 -7.638 0.468) 7.680 3.339 ( 1.342 3.027 3.940) 5.146 3.429 ( -0.554 -0.771 0.367) 1.018 3.556 ( -0.469 -1.917 1.965) 2.785 3.646 ( -6.297 1.712 -3.551) 7.429 3.833 ( -3.222 2.875 4.329) 6.115 3.911 ( 1.494 4.278 0.337) 4.544 4.038 ( 2.056 5.765 0.234) 6.125 4.127 ( 4.170 5.960 0.001) 7.274 4.196 ( 0.981 10.781 -8.618) 13.836 4.280 ( 6.809 4.134 -8.600) 11.722 4.673 ( -1.204 -7.244 2.410) 7.728 4.746 ( -2.027 -1.061 -3.867) 4.493 4.854 ( -2.199 1.812 4.148) 5.032 4.911 ( -4.466 1.715 0.072) 4.784 5.313 ( 2.133 1.961 10.161) 10.567 5.327 ( 2.127 -4.049 6.567) 8.003 5.521 ( 0.689 -0.981 -2.135) 2.448 5.563 ( 1.038 5.723 -3.612) 6.846 5.645 ( -1.642 0.649 0.059) 1.767 5.725 ( -0.125 -0.006 -6.212) 6.213 6.077 ( 5.264 4.354 0.906) 6.891 6.132 ( 1.521 1.820 -4.272) 4.886 6.382 ( -2.886 -2.321 2.403) 4.415 6.428 ( -0.302 0.573 -0.145) 0.664 6.558 ( 0.154 -1.842 6.374) 6.637 6.698 ( 0.665 -2.799 -5.516) 6.221 7.592 ( -2.201 0.930 1.182) 2.666 7.631 ( -2.680 0.740 -2.140) 3.508 8.760 ( -1.745 3.632 6.685) 7.805 8.911 ( -0.000 3.553 -2.708) 4.468 8.991 ( 2.439 1.847 2.904) 4.218 9.074 ( -2.122 -1.382 6.328) 6.816 9.178 ( 4.048 3.046 -3.734) 6.293 9.266 ( -2.043 -0.097 2.810) 3.476 9.284 ( -3.941 -1.069 -4.858) 6.346 9.379 ( -0.815 -0.780 -9.099) 9.169 9.682 ( -1.116 6.017 0.836) 6.177 9.725 ( -0.135 4.086 -3.016) 5.080 9.832 ( -0.834 2.048 4.844) 5.325 9.893 ( -0.348 1.933 -0.268) 1.983 10.035 ( 1.206 5.054 2.781) 5.894 10.095 ( 3.565 3.922 -2.123) 5.709 12.034 ( 10.540 -23.308 0.946) 25.598 12.055 ( 10.263 -23.455 -0.863) 25.617 12.690 ( -3.090 10.701 0.348) 11.143 12.700 ( -3.107 10.729 -0.458) 11.180 13.124 ( 0.369 -0.159 0.566) 0.694 13.132 ( -0.219 0.981 -0.134) 1.014 13.259 ( -2.080 1.485 1.384) 2.907 13.298 ( -0.087 2.605 -1.827) 3.182 13.852 ( 2.712 7.742 1.761) 8.390 13.915 ( 2.521 2.979 -3.916) 5.529 14.117 ( -0.047 -1.981 3.196) 3.760 14.156 ( -2.844 -6.043 -0.562) 6.702 15.130 ( -3.867 -4.714 2.133) 6.460 15.183 ( -3.225 -4.729 -2.351) 6.188 19.537 ( -0.300 1.438 0.085) 1.471 19.540 ( -0.930 1.975 -0.144) 2.188 19.681 ( 0.834 0.876 0.267) 1.239 19.686 ( 0.565 0.139 -0.140) 0.598 19.971 ( 0.950 -0.726 6.003) 6.121 20.130 ( 1.349 0.767 -7.447) 7.607 22.138 ( 5.231 7.779 11.289) 14.674 22.408 ( 3.193 6.064 -12.033) 13.848 22.901 ( -3.695 -1.682 6.478) 7.645 23.033 ( -2.615 -4.722 -5.301) 7.566 23.622 ( -1.376 -1.963 3.851) 4.536 23.702 ( 0.105 -3.730 -3.014) 4.797 ======================= Grid point 125 (29/36) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.760 ( -6.356 1.658 19.631) 20.701 0.947 ( 4.497 7.794 5.336) 10.461 1.180 ( 1.617 3.489 3.274) 5.051 1.441 ( -1.005 -1.343 -13.020) 13.127 1.638 ( -2.033 2.983 -2.690) 4.502 1.712 ( -2.142 3.700 -8.289) 9.326 1.867 ( -0.248 2.619 0.514) 2.680 1.882 ( -0.373 1.120 -0.409) 1.250 1.987 ( 1.543 2.391 2.764) 3.967 2.029 ( 0.251 2.960 -0.494) 3.012 2.127 ( 1.328 -6.669 2.328) 7.187 2.194 ( 0.776 -5.873 -3.138) 6.704 2.251 ( -0.002 -3.496 1.841) 3.951 2.269 ( -1.528 -1.634 0.404) 2.274 2.405 ( -2.470 -1.236 3.771) 4.674 2.495 ( 0.152 1.309 -3.633) 3.865 2.617 ( 1.674 2.758 0.977) 3.371 2.641 ( 3.373 2.345 -1.273) 4.301 2.812 ( 3.026 -1.754 5.134) 6.212 2.937 ( 2.642 -5.671 -5.178) 8.121 3.146 ( 4.538 -6.431 7.007) 10.538 3.243 ( 3.586 -2.223 -1.279) 4.409 3.411 ( 2.007 6.239 4.086) 7.723 3.457 ( 1.149 1.522 4.720) 5.091 3.551 ( 2.046 0.607 -5.084) 5.514 3.599 ( 0.850 -0.314 -4.318) 4.412 3.825 ( -2.129 5.504 5.328) 7.951 3.873 ( -6.953 -1.280 1.370) 7.201 4.022 ( -14.446 0.264 -0.904) 14.476 4.082 ( -1.271 0.006 -2.467) 2.775 4.283 ( -8.275 4.234 -5.345) 10.723 4.338 ( -1.000 2.151 -7.504) 7.870 4.618 ( 2.443 -4.168 4.034) 6.294 4.719 ( 1.606 -2.231 -4.721) 5.463 4.879 ( 2.420 3.486 3.351) 5.407 4.932 ( 1.197 7.280 -0.551) 7.399 5.284 ( -2.799 -3.966 8.261) 9.581 5.335 ( 0.514 -4.208 7.035) 8.213 5.484 ( -3.766 0.847 -1.921) 4.311 5.596 ( -1.194 -0.402 -6.733) 6.850 5.641 ( -0.258 3.397 3.667) 5.005 5.733 ( 0.797 0.168 -4.826) 4.894 6.085 ( -6.208 -1.876 0.817) 6.537 6.142 ( -1.397 0.380 -4.145) 4.391 6.371 ( 2.737 0.532 2.528) 3.763 6.433 ( -0.384 1.032 -1.520) 1.876 6.550 ( 1.392 -1.627 6.620) 6.958 6.682 ( 1.098 -3.113 -4.838) 5.857 7.587 ( 0.001 2.038 0.898) 2.227 7.620 ( -0.102 1.966 -1.842) 2.696 8.765 ( -1.903 3.563 6.967) 8.053 8.926 ( -2.575 3.178 -3.993) 5.716 8.998 ( -3.457 -1.439 3.473) 5.108 9.061 ( 3.145 0.820 7.430) 8.110 9.180 ( -5.613 -2.012 -4.638) 7.554 9.267 ( 1.443 2.109 3.453) 4.296 9.283 ( 3.453 2.185 -7.025) 8.127 9.379 ( 1.001 0.917 -7.557) 7.678 9.687 ( -3.228 3.156 1.134) 4.654 9.720 ( -3.324 1.122 -1.432) 3.789 9.831 ( -2.203 2.369 2.855) 4.315 9.880 ( -2.339 0.570 -0.818) 2.543 10.062 ( -3.899 3.828 3.861) 6.690 10.135 ( -2.829 2.435 -2.441) 4.459 11.987 ( 11.139 -22.866 0.695) 25.444 12.003 ( 10.832 -23.030 -0.614) 25.458 12.719 ( -4.819 8.649 0.363) 9.908 12.729 ( -4.822 8.504 -0.467) 9.788 13.125 ( 0.116 -0.277 0.431) 0.525 13.132 ( -0.820 0.589 -0.133) 1.018 13.260 ( -0.213 2.592 1.433) 2.970 13.297 ( -2.292 1.369 -1.750) 3.193 13.854 ( -8.041 1.680 1.929) 8.438 13.918 ( -3.563 -0.469 -3.894) 5.299 14.117 ( 1.701 -0.922 3.052) 3.614 14.155 ( 6.628 -0.656 -0.581) 6.686 15.129 ( 5.957 0.931 2.098) 6.384 15.181 ( 5.623 0.306 -2.327) 6.094 19.538 ( -1.296 1.622 0.103) 2.079 19.542 ( -0.846 1.406 -0.187) 1.651 19.673 ( -1.166 -1.444 0.371) 1.893 19.682 ( -1.336 -0.150 -0.363) 1.392 19.968 ( -0.001 -1.395 6.335) 6.487 20.133 ( -1.119 -0.578 -7.632) 7.735 22.152 ( -8.708 0.256 11.187) 14.179 22.417 ( -6.307 0.927 -11.811) 13.421 22.884 ( 2.632 1.093 6.827) 7.398 23.030 ( 5.083 -0.223 -6.201) 8.021 23.617 ( 2.188 -0.352 4.738) 5.231 23.712 ( 3.604 -1.145 -3.470) 5.132 ======================= Grid point 126 (30/36) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.741 ( -0.368 3.442 21.317) 21.597 1.137 ( 5.432 5.290 -9.841) 12.423 1.252 ( 2.004 1.620 5.153) 5.761 1.359 ( -5.808 -1.647 -5.018) 7.851 1.560 ( -9.536 -1.689 1.792) 9.848 1.711 ( -3.273 -3.447 -8.494) 9.734 1.780 ( -9.303 0.949 0.916) 9.396 1.823 ( -4.115 -0.920 -1.799) 4.585 1.969 ( -0.791 -2.423 3.447) 4.287 2.046 ( 0.574 1.723 -1.982) 2.688 2.148 ( -2.204 1.711 5.119) 5.830 2.233 ( 4.024 2.984 -1.627) 5.267 2.255 ( 5.145 -1.185 1.679) 5.540 2.275 ( 2.531 -1.373 -1.194) 3.117 2.379 ( 5.080 1.657 4.038) 6.698 2.525 ( 0.583 4.998 -8.432) 9.819 2.744 ( 7.546 2.440 1.399) 8.053 2.764 ( 6.139 2.377 -0.124) 6.584 2.868 ( 3.156 0.410 3.970) 5.088 2.950 ( 3.173 -3.131 -3.273) 5.531 3.176 ( 5.725 -6.494 3.616) 9.382 3.213 ( 0.002 -4.023 0.763) 4.095 3.418 ( -3.443 -6.390 6.074) 9.465 3.528 ( 3.995 6.653 3.436) 8.487 3.592 ( -3.358 -5.433 -8.577) 10.693 3.604 ( 0.674 1.835 -2.258) 2.986 3.734 ( -8.819 1.275 1.082) 8.976 3.755 ( -5.959 1.341 0.185) 6.111 3.874 ( -0.693 3.133 3.937) 5.079 4.051 ( -3.573 -1.256 -10.034) 10.725 4.161 ( -4.756 6.493 6.546) 10.374 4.343 ( -1.431 3.139 -7.463) 8.221 4.609 ( 0.075 -2.690 3.671) 4.552 4.703 ( -0.862 -3.008 -4.171) 5.214 4.943 ( 0.291 -0.737 2.991) 3.094 4.998 ( -3.434 1.761 -0.068) 3.860 5.190 ( -1.385 -1.505 5.667) 6.025 5.269 ( -1.737 -3.509 3.524) 5.268 5.448 ( -1.288 0.759 -1.715) 2.275 5.567 ( -1.570 -0.529 -7.009) 7.202 5.641 ( -3.734 1.542 5.436) 6.772 5.741 ( -0.932 0.586 -1.323) 1.721 5.920 ( -9.886 -2.711 1.140) 10.314 6.042 ( -9.425 -2.373 -9.823) 13.819 6.402 ( -0.299 0.306 6.516) 6.531 6.483 ( 5.550 1.314 -0.800) 5.759 6.583 ( 3.425 -0.278 4.242) 5.459 6.679 ( 1.198 -1.322 -4.273) 4.630 7.629 ( 2.428 2.163 1.011) 3.405 7.660 ( 2.353 2.153 -1.685) 3.607 8.744 ( -4.187 1.146 8.853) 9.860 8.880 ( -1.572 -0.424 5.524) 5.759 8.963 ( -3.650 1.107 -7.875) 8.750 9.057 ( -1.641 -0.809 -7.016) 7.250 9.126 ( 0.295 -0.361 8.317) 8.330 9.321 ( 2.611 2.398 3.499) 4.981 9.353 ( 1.468 1.592 -8.144) 8.427 9.415 ( 1.862 1.393 -5.457) 5.932 9.623 ( -8.126 2.073 0.610) 8.408 9.641 ( -7.054 0.750 -0.815) 7.141 9.801 ( -2.634 -0.163 3.325) 4.245 9.851 ( -0.380 -1.201 -0.744) 1.464 9.985 ( -6.461 0.030 3.892) 7.542 10.062 ( -5.884 -0.213 -2.633) 6.450 11.955 ( 5.652 -15.419 0.549) 16.432 11.968 ( 6.768 -15.794 -0.518) 17.191 12.704 ( -4.880 5.893 0.105) 7.652 12.707 ( -5.097 5.082 -0.170) 7.200 13.123 ( 0.078 -0.344 0.326) 0.480 13.127 ( -0.032 0.106 0.042) 0.118 13.248 ( -3.483 0.494 1.176) 3.710 13.284 ( -0.854 1.323 -1.825) 2.411 13.635 ( -16.693 -2.300 4.015) 17.322 13.757 ( -13.929 -2.174 -7.138) 15.802 14.221 ( 11.762 1.083 8.744) 14.696 14.374 ( 18.223 3.738 -4.932) 19.246 15.310 ( 12.136 3.398 1.385) 12.678 15.344 ( 11.113 2.803 -1.497) 11.558 19.524 ( -1.992 0.627 0.211) 2.099 19.529 ( -1.901 0.204 -0.262) 1.929 19.636 ( -1.236 -0.979 0.535) 1.665 19.648 ( -1.772 -0.392 -0.509) 1.885 19.938 ( -2.275 -1.473 5.315) 5.966 20.077 ( -4.582 -1.408 -6.513) 8.087 21.898 ( -18.298 -4.410 13.673) 23.264 22.244 ( -12.746 -2.582 -16.526) 21.029 22.970 ( 4.838 2.188 9.860) 11.199 23.167 ( 9.141 2.362 -7.971) 12.356 23.683 ( 5.261 0.949 5.663) 7.788 23.793 ( 6.297 0.468 -3.881) 7.412 ======================= Grid point 127 (31/36) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.764 ( -1.736 4.541 13.011) 13.890 1.034 ( -14.602 -1.896 -10.589) 18.137 1.191 ( -5.531 -8.925 2.367) 10.764 1.224 ( -13.629 -8.876 0.367) 16.268 1.443 ( -2.747 6.499 3.924) 8.073 1.558 ( -8.273 -1.304 -5.384) 9.956 1.671 ( -5.929 2.616 5.222) 8.323 1.776 ( -3.119 0.661 -1.442) 3.499 1.935 ( -2.216 -1.673 3.653) 4.588 2.026 ( -4.584 -5.060 -1.923) 7.093 2.080 ( -9.077 2.863 5.745) 11.117 2.284 ( 2.421 0.119 1.342) 2.771 2.318 ( 2.201 1.694 -1.782) 3.300 2.330 ( -0.219 1.899 -10.809) 10.977 2.479 ( -1.940 -1.082 5.210) 5.664 2.595 ( 1.619 1.377 -5.083) 5.510 2.762 ( -2.016 -0.268 2.426) 3.166 2.806 ( -1.200 1.122 -0.594) 1.747 2.938 ( 6.597 -1.083 2.145) 7.021 2.992 ( 5.556 -0.916 -2.567) 6.188 3.260 ( 5.771 -4.236 6.252) 9.505 3.307 ( 11.786 6.958 2.602) 13.932 3.351 ( 7.099 4.009 -0.596) 8.174 3.467 ( 0.305 -6.174 -7.645) 9.831 3.617 ( 3.341 -2.793 0.511) 4.384 3.655 ( 2.721 -0.159 -0.971) 2.893 3.718 ( 1.196 5.507 3.688) 6.735 3.786 ( 0.619 4.288 -1.842) 4.707 3.813 ( -2.893 -2.767 1.208) 4.182 3.975 ( -0.238 -2.535 -11.857) 12.127 4.280 ( 3.972 10.350 6.832) 13.022 4.329 ( -1.006 -4.714 1.976) 5.209 4.586 ( -0.834 -2.074 2.308) 3.213 4.651 ( -4.793 5.465 -4.928) 8.782 4.818 ( -8.075 -6.398 6.802) 12.345 4.867 ( -5.997 -5.733 1.565) 8.443 5.201 ( 0.546 1.136 5.098) 5.252 5.302 ( 3.010 4.991 -1.482) 6.014 5.435 ( -2.070 0.235 -3.214) 3.830 5.482 ( -9.018 -3.146 2.525) 9.879 5.558 ( -3.663 -2.074 -1.682) 4.533 5.690 ( -6.069 -0.657 -2.750) 6.696 5.752 ( -7.691 -0.774 -1.381) 7.852 5.812 ( -13.915 -2.834 -10.648) 17.750 6.400 ( -0.446 0.441 10.100) 10.119 6.582 ( 3.856 0.762 -5.418) 6.694 6.645 ( 3.565 0.405 3.725) 5.172 6.705 ( 3.342 0.181 -1.771) 3.786 7.697 ( 3.333 1.400 1.193) 3.806 7.728 ( 3.374 1.436 -1.418) 3.931 8.674 ( -3.103 -0.310 10.534) 10.986 8.886 ( 0.625 0.300 5.958) 5.998 8.900 ( -1.450 -0.045 -8.089) 8.218 9.063 ( 1.159 0.495 -8.915) 9.004 9.107 ( -2.312 -0.579 8.061) 8.406 9.327 ( -4.283 -1.098 -10.866) 11.731 9.388 ( 2.248 1.474 4.636) 5.359 9.450 ( -2.260 0.017 -1.500) 2.712 9.487 ( -9.107 0.400 0.390) 9.124 9.515 ( -4.859 1.355 -1.885) 5.385 9.727 ( -5.258 -2.425 4.765) 7.499 9.798 ( -5.288 -2.883 -2.020) 6.353 9.928 ( 1.333 0.231 4.150) 4.365 10.010 ( 0.854 0.600 -2.936) 3.116 11.818 ( -11.185 -6.775 2.803) 13.374 11.891 ( -4.822 -6.130 -3.310) 8.472 12.677 ( -1.508 1.101 0.431) 1.916 12.689 ( -1.396 2.106 -0.585) 2.594 13.125 ( 0.453 -0.288 0.251) 0.593 13.130 ( 0.207 0.048 -0.114) 0.241 13.192 ( -3.529 -0.135 1.770) 3.951 13.236 ( -8.356 -0.983 -1.755) 8.595 13.328 ( -13.226 -1.889 3.171) 13.731 13.460 ( -17.757 -2.860 -9.217) 20.209 14.523 ( 22.012 3.597 17.470) 28.331 14.836 ( 32.731 5.845 -10.292) 34.805 15.553 ( 12.926 2.539 0.603) 13.187 15.566 ( 12.060 2.272 -0.523) 12.284 19.484 ( -2.551 -0.617 0.076) 2.626 19.485 ( -2.653 -0.573 -0.010) 2.714 19.622 ( -0.416 0.513 0.194) 0.688 19.628 ( -0.735 0.286 -0.235) 0.822 19.862 ( -5.290 -1.281 3.548) 6.497 19.956 ( -8.046 -1.656 -4.519) 9.376 21.476 ( -27.617 -5.375 17.350) 33.055 21.958 ( -18.892 -3.565 -25.198) 31.695 23.080 ( 6.689 1.715 14.554) 16.109 23.350 ( 10.108 2.161 -10.540) 14.762 23.797 ( 6.903 1.145 6.487) 9.542 23.914 ( 7.085 0.854 -3.954) 8.158 ======================= Grid point 132 (32/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 7.040 -1.247 17.568) 18.967 1.210 ( -0.507 4.125 3.219) 5.257 1.239 ( 7.340 4.204 -12.450) 15.052 1.350 ( 0.594 5.124 -6.669) 8.431 1.518 ( 3.587 -1.037 7.407) 8.295 1.676 ( 4.686 5.573 -5.211) 8.954 1.737 ( -6.333 4.911 6.702) 10.447 1.817 ( 2.236 7.263 -1.683) 7.784 1.962 ( 1.452 -0.257 -1.823) 2.345 1.996 ( -4.091 2.045 -3.052) 5.498 2.185 ( 0.783 1.321 3.417) 3.746 2.245 ( -1.364 -1.916 -0.343) 2.377 2.319 ( 3.839 -3.215 -0.338) 5.018 2.341 ( 2.948 -7.593 -1.548) 8.291 2.433 ( -0.268 -6.817 5.623) 8.841 2.566 ( -2.914 -0.651 -5.870) 6.586 2.733 ( -7.169 -5.465 0.763) 9.046 2.754 ( -7.351 -4.622 -0.439) 8.694 2.863 ( 1.820 0.923 -0.133) 2.045 2.873 ( -3.744 -1.059 -0.770) 3.966 3.146 ( -3.257 -11.691 4.002) 12.779 3.211 ( 0.595 -6.482 0.069) 6.510 3.317 ( -0.215 4.639 4.459) 6.438 3.476 ( -1.111 6.189 -7.406) 9.715 3.573 ( -0.019 3.862 6.729) 7.758 3.675 ( 4.116 0.111 -0.595) 4.161 3.768 ( 3.490 5.582 0.675) 6.618 3.829 ( 4.186 -5.185 -3.259) 7.419 3.899 ( 4.708 6.188 1.438) 7.907 4.024 ( 3.709 6.747 -10.662) 13.151 4.192 ( -9.678 2.857 7.359) 12.490 4.318 ( -1.759 1.670 -4.722) 5.309 4.606 ( 2.591 -2.180 4.284) 5.461 4.732 ( 3.320 -3.171 -6.663) 8.091 4.891 ( 0.234 7.596 5.191) 9.204 4.957 ( 1.619 8.311 1.467) 8.594 5.220 ( 3.558 -3.021 6.385) 7.909 5.313 ( 2.476 -1.880 4.950) 5.845 5.424 ( -1.090 -0.760 -6.112) 6.255 5.539 ( -0.690 3.254 -7.508) 8.212 5.661 ( 3.185 5.649 5.350) 8.407 5.748 ( 0.356 1.511 0.155) 1.560 5.892 ( 4.539 8.346 -0.103) 9.501 6.001 ( 4.285 10.187 -10.700) 15.383 6.416 ( 1.020 0.133 7.536) 7.606 6.499 ( -2.880 -5.723 -0.285) 6.413 6.576 ( -1.996 -3.140 3.957) 5.431 6.680 ( 0.236 -1.883 -4.864) 5.221 7.659 ( -0.736 -2.240 1.335) 2.710 7.696 ( -0.157 -2.305 -1.868) 2.971 8.753 ( 2.849 5.690 9.367) 11.324 8.874 ( -0.212 -0.087 6.248) 6.252 8.970 ( 2.466 5.369 -7.906) 9.870 9.054 ( 0.096 -0.272 -8.489) 8.494 9.125 ( 0.432 -0.009 8.326) 8.338 9.350 ( -1.256 -2.070 1.496) 2.846 9.363 ( 0.176 0.317 -9.027) 9.034 9.426 ( -2.473 -1.245 -2.402) 3.665 9.650 ( 4.655 6.488 -0.127) 7.986 9.654 ( 4.060 7.188 -0.397) 8.265 9.795 ( 2.871 4.745 3.773) 6.708 9.838 ( 0.489 0.608 0.180) 0.801 9.967 ( 2.320 8.237 2.933) 9.046 10.035 ( 0.070 5.777 -2.600) 6.335 11.823 ( -1.164 -8.314 0.625) 8.418 11.839 ( -1.078 -10.157 -0.652) 10.235 12.731 ( 0.753 5.677 0.422) 5.743 12.742 ( 0.947 4.972 -0.511) 5.087 13.118 ( -0.193 0.025 0.895) 0.916 13.129 ( 0.141 0.057 -0.075) 0.169 13.254 ( 2.068 3.561 1.311) 4.322 13.302 ( 1.104 1.692 -2.649) 3.331 13.615 ( 9.463 16.310 3.872) 19.250 13.734 ( 7.568 13.559 -7.151) 17.096 14.230 ( -7.303 -12.594 10.240) 17.799 14.411 ( -10.702 -18.549 -5.947) 22.225 15.345 ( -6.540 -11.408 1.143) 13.199 15.373 ( -6.010 -10.591 -1.242) 12.240 19.524 ( 1.073 2.574 0.453) 2.825 19.534 ( 1.666 2.731 -0.360) 3.219 19.639 ( 1.152 0.309 0.277) 1.224 19.647 ( 0.912 0.891 -0.195) 1.289 19.924 ( 1.476 2.165 5.033) 5.674 20.059 ( 2.340 4.617 -6.441) 8.263 21.846 ( 9.645 18.063 14.304) 24.978 22.212 ( 6.678 12.738 -17.709) 22.813 23.002 ( -1.612 -4.124 10.219) 11.137 23.195 ( -4.821 -8.973 -7.304) 12.534 23.695 ( -2.577 -5.070 4.643) 7.342 23.789 ( -4.362 -6.466 -3.437) 8.524 ======================= Grid point 133 (33/36) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.945 ( 0.552 4.839 20.994) 21.551 1.177 ( -5.137 -4.930 2.572) 7.571 1.253 ( -5.264 -4.243 -3.084) 7.431 1.398 ( 2.182 2.143 -13.549) 13.889 1.521 ( 4.086 -4.204 6.413) 8.689 1.745 ( 1.434 0.250 -9.677) 9.786 1.777 ( 1.076 6.363 5.424) 8.430 1.898 ( -1.893 9.126 -4.073) 10.172 1.969 ( -0.293 0.088 0.571) 0.648 1.992 ( 0.571 2.549 -1.134) 2.847 2.164 ( -0.432 -3.874 1.480) 4.169 2.206 ( -0.297 -2.824 -1.207) 3.086 2.270 ( -1.428 -5.212 1.051) 5.505 2.290 ( -1.001 -4.006 -0.014) 4.129 2.407 ( -2.581 -1.266 3.208) 4.308 2.499 ( -4.057 -2.952 -4.698) 6.873 2.638 ( 0.748 1.011 2.786) 3.056 2.674 ( 0.824 3.213 0.351) 3.335 2.815 ( -1.590 -4.505 2.340) 5.320 2.891 ( 2.471 -4.983 -3.834) 6.756 3.041 ( 1.579 -3.099 5.200) 6.256 3.149 ( -0.260 -2.770 -3.944) 4.826 3.352 ( -0.896 2.384 5.408) 5.978 3.462 ( -2.927 0.500 -1.630) 3.387 3.562 ( -2.370 -2.501 2.870) 4.485 3.689 ( -1.114 -5.415 -5.349) 7.693 3.870 ( 2.507 3.500 4.370) 6.135 3.968 ( 2.999 11.377 -2.902) 12.118 4.046 ( 2.400 2.645 3.101) 4.730 4.140 ( 2.012 13.222 7.088) 15.136 4.185 ( 6.956 3.268 -9.186) 11.977 4.329 ( -1.352 8.441 -9.716) 12.941 4.603 ( 0.932 -4.947 3.984) 6.420 4.726 ( 0.616 -4.643 -6.627) 8.115 4.935 ( -2.168 3.887 4.531) 6.352 5.014 ( -2.936 5.528 -0.356) 6.270 5.242 ( 2.740 -3.779 8.378) 9.591 5.330 ( -0.594 2.389 11.395) 11.658 5.430 ( 4.253 -4.105 -7.271) 9.370 5.583 ( 2.135 3.835 -7.572) 8.752 5.703 ( -2.291 2.488 2.187) 4.027 5.747 ( -0.914 0.073 -2.024) 2.222 6.044 ( 4.635 6.600 1.593) 8.221 6.128 ( 2.219 4.497 -5.983) 7.807 6.397 ( -2.508 -4.795 3.232) 6.303 6.435 ( 0.142 1.100 1.521) 1.883 6.536 ( 0.075 -1.979 4.010) 4.472 6.656 ( 0.065 -3.905 -5.192) 6.497 7.632 ( -1.288 0.262 1.257) 1.819 7.671 ( -1.321 -0.483 -2.030) 2.470 8.838 ( -1.389 6.242 7.214) 9.641 8.901 ( 3.793 2.071 7.410) 8.578 9.023 ( -1.648 3.707 -6.615) 7.760 9.077 ( 0.811 -0.144 0.406) 0.919 9.146 ( 2.854 2.131 -0.284) 3.573 9.301 ( -2.388 -0.613 2.745) 3.689 9.354 ( -3.119 -0.541 -8.830) 9.380 9.368 ( -0.702 -1.630 -5.126) 5.425 9.734 ( 2.066 0.682 0.962) 2.379 9.749 ( 0.345 3.864 -0.370) 3.897 9.841 ( 0.453 0.814 4.611) 4.704 9.900 ( 2.605 2.938 -0.907) 4.029 10.128 ( 1.206 15.778 0.760) 15.842 10.147 ( 1.757 15.437 -0.805) 15.557 11.670 ( 2.717 -23.350 0.669) 23.517 11.685 ( 3.294 -24.031 -0.606) 24.264 12.796 ( -0.130 6.124 0.350) 6.135 12.806 ( -0.101 6.221 -0.573) 6.248 13.119 ( 0.158 0.018 1.515) 1.523 13.141 ( 0.565 1.321 -0.359) 1.480 13.314 ( -1.294 2.161 -0.259) 2.532 13.323 ( 1.097 3.762 -0.981) 4.039 13.876 ( 4.409 8.927 0.306) 9.961 13.888 ( 1.725 0.417 -0.660) 1.893 14.110 ( 0.808 1.627 2.148) 2.813 14.147 ( -4.559 -8.503 -1.066) 9.706 15.147 ( -5.244 -7.859 1.637) 9.588 15.189 ( -4.726 -7.970 -1.860) 9.451 19.560 ( 0.117 2.540 0.663) 2.627 19.578 ( -0.090 2.994 -0.902) 3.128 19.666 ( 1.569 0.198 0.510) 1.662 19.673 ( 1.216 0.706 0.061) 1.408 19.948 ( 0.684 -0.739 6.260) 6.340 20.117 ( 1.227 1.423 -8.024) 8.241 22.135 ( 7.056 13.058 11.775) 18.946 22.418 ( 4.843 9.968 -12.826) 16.950 22.937 ( -2.518 -3.188 5.280) 6.662 23.026 ( -4.569 -8.739 -2.827) 10.259 23.627 ( -1.356 -2.695 1.685) 3.456 23.668 ( -2.364 -5.552 -1.772) 6.289 ======================= Grid point 134 (34/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -10.106 4.931 16.316) 19.816 1.026 ( -3.624 5.270 7.218) 9.644 1.192 ( 0.195 0.548 -0.349) 0.678 1.404 ( 2.125 -5.172 -4.224) 7.008 1.592 ( 5.293 -1.853 -4.760) 7.356 1.741 ( 1.601 -3.522 -9.905) 10.634 1.851 ( 2.828 2.433 2.543) 4.515 1.929 ( -1.778 5.430 -3.203) 6.551 1.989 ( 3.323 -0.553 3.378) 4.770 2.034 ( 0.389 4.180 -0.601) 4.241 2.110 ( -4.477 -3.374 0.711) 5.651 2.143 ( -2.731 -5.712 -1.917) 6.615 2.225 ( 0.207 -0.968 1.855) 2.103 2.262 ( 0.100 -1.350 -1.298) 1.875 2.412 ( 3.419 2.487 0.613) 4.272 2.442 ( 2.069 -2.364 -2.450) 3.984 2.667 ( 0.002 2.142 4.791) 5.249 2.687 ( -4.781 0.811 4.392) 6.543 2.766 ( 0.166 0.306 -1.317) 1.362 2.836 ( -0.155 -6.930 -4.824) 8.445 3.079 ( -1.684 -1.559 5.521) 5.979 3.168 ( 4.531 1.395 -1.837) 5.084 3.400 ( 3.085 2.109 2.007) 4.242 3.455 ( 3.045 3.276 0.442) 4.494 3.496 ( -0.866 -3.854 1.543) 4.241 3.618 ( -1.208 -3.067 -6.264) 7.079 3.893 ( -2.409 2.666 6.890) 7.770 4.013 ( -4.895 5.074 2.405) 7.449 4.088 ( 0.801 2.041 -2.942) 3.669 4.217 ( -4.581 -0.504 -6.926) 8.320 4.321 ( 2.615 4.608 2.585) 5.896 4.435 ( -1.903 6.887 -7.030) 10.023 4.560 ( 0.572 -1.631 1.954) 2.609 4.670 ( -0.139 -5.234 -6.812) 8.591 4.925 ( -2.645 5.178 5.079) 7.720 5.019 ( -2.611 8.072 -2.091) 8.737 5.241 ( 2.119 -4.701 8.124) 9.622 5.329 ( -1.583 -0.565 9.092) 9.246 5.456 ( 3.789 -5.418 -2.039) 6.919 5.647 ( -1.379 2.782 -7.033) 7.688 5.672 ( -1.299 2.321 3.075) 4.066 5.734 ( -0.319 0.496 -5.088) 5.122 6.147 ( 0.792 2.478 0.197) 2.609 6.152 ( -1.501 0.472 -0.876) 1.801 6.340 ( 0.414 -1.659 4.504) 4.817 6.450 ( 0.057 1.239 -3.776) 3.975 6.525 ( -0.206 -1.160 4.205) 4.367 6.622 ( 1.503 -4.213 -3.789) 5.862 7.622 ( -1.276 1.877 0.779) 2.400 7.650 ( -1.117 1.030 -1.646) 2.240 8.848 ( -2.829 4.839 6.850) 8.851 8.998 ( 3.005 3.799 3.569) 6.017 9.024 ( -3.276 0.879 -0.410) 3.416 9.038 ( -1.370 -0.694 5.065) 5.293 9.242 ( 3.649 3.139 -8.072) 9.398 9.261 ( -5.053 -1.198 -5.664) 7.684 9.280 ( -0.999 1.202 2.642) 3.069 9.367 ( 1.328 -0.584 -7.498) 7.637 9.733 ( -1.648 -0.102 2.630) 3.105 9.765 ( -0.824 1.337 -0.377) 1.615 9.860 ( 0.317 0.195 4.027) 4.045 9.928 ( -0.112 -0.106 -2.084) 2.089 10.258 ( -7.559 17.475 1.243) 19.080 10.283 ( -6.285 15.479 -0.866) 16.729 11.541 ( 12.695 -25.979 0.718) 28.924 11.557 ( 12.776 -26.425 -0.613) 29.358 12.832 ( -1.768 4.245 0.360) 4.613 12.844 ( -1.839 4.376 -0.644) 4.790 13.121 ( 0.125 -0.150 1.818) 1.828 13.158 ( -0.747 1.239 -1.307) 1.950 13.305 ( -1.851 3.237 2.083) 4.272 13.357 ( -1.637 2.948 -2.356) 4.114 13.876 ( 2.848 -4.844 1.261) 5.759 13.925 ( 1.270 -1.924 -3.378) 4.089 14.109 ( -1.562 2.603 3.490) 4.625 14.155 ( -2.095 3.799 -0.788) 4.409 15.059 ( 1.343 -2.399 1.621) 3.191 15.102 ( 1.892 -3.496 -1.965) 4.434 19.576 ( -0.980 2.367 0.372) 2.589 19.588 ( -1.751 2.727 -0.696) 3.314 19.675 ( -0.276 -0.891 1.048) 1.403 19.694 ( 0.117 0.094 -0.605) 0.624 19.945 ( 0.777 -1.669 7.190) 7.422 20.134 ( 0.295 -0.253 -8.808) 8.817 22.283 ( -2.852 6.567 10.583) 12.777 22.525 ( -2.609 5.555 -10.290) 11.981 22.865 ( -0.617 -1.773 3.767) 4.209 22.939 ( 2.941 -4.751 -2.792) 6.246 23.589 ( -0.037 -1.322 2.060) 2.448 23.636 ( 2.706 -2.961 -1.888) 4.433 ======================= Grid point 136 (35/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.852 ( -5.805 7.501 18.207) 20.530 1.130 ( 4.448 10.625 -1.767) 11.653 1.229 ( 2.391 -0.347 4.250) 4.889 1.394 ( 0.260 -2.057 -4.783) 5.213 1.598 ( -0.059 -7.354 -3.865) 8.308 1.741 ( -0.834 -0.552 -10.656) 10.703 1.891 ( -7.248 -7.326 5.429) 11.648 1.917 ( -0.435 2.699 1.177) 2.976 1.947 ( -1.692 2.215 -0.904) 2.930 2.035 ( -1.745 -3.811 -4.044) 5.824 2.110 ( 4.936 4.242 2.447) 6.953 2.146 ( 6.418 3.259 -0.920) 7.257 2.232 ( 1.078 0.676 1.742) 2.157 2.266 ( 0.909 1.111 -1.149) 1.839 2.424 ( -4.232 1.712 6.527) 7.965 2.536 ( 5.630 0.479 -3.071) 6.431 2.650 ( 2.385 -0.374 0.350) 2.439 2.665 ( 0.714 1.064 -0.947) 1.594 2.806 ( 4.188 1.090 -0.342) 4.341 2.837 ( 4.873 -2.541 -1.954) 5.833 3.045 ( 2.088 -3.228 7.111) 8.083 3.176 ( -0.120 -3.503 -4.260) 5.516 3.413 ( -2.164 -4.006 5.526) 7.160 3.503 ( 3.657 0.337 2.721) 4.571 3.561 ( 2.838 0.702 -3.637) 4.666 3.630 ( 2.631 3.623 -5.179) 6.846 3.851 ( -5.543 0.493 5.572) 7.875 3.954 ( -7.267 4.515 -1.970) 8.779 4.033 ( -15.104 0.601 1.260) 15.168 4.105 ( -1.885 2.781 -4.349) 5.496 4.281 ( -5.881 -5.692 2.647) 8.602 4.358 ( -3.964 0.602 -3.529) 5.341 4.593 ( 0.888 -0.044 -0.931) 1.287 4.673 ( 2.707 0.122 -6.939) 7.449 4.950 ( -0.563 2.608 5.299) 5.933 5.059 ( -1.861 2.942 -3.188) 4.720 5.210 ( -1.473 -2.067 8.083) 8.472 5.291 ( -1.571 1.441 6.760) 7.088 5.441 ( 0.612 -4.335 -2.274) 4.933 5.594 ( -3.421 -0.485 -7.123) 7.917 5.703 ( -0.754 2.696 2.951) 4.068 5.749 ( 0.698 0.761 -1.681) 1.972 6.052 ( -8.037 -1.318 1.687) 8.318 6.141 ( -4.141 -0.583 -5.803) 7.153 6.384 ( 4.195 0.736 3.417) 5.460 6.443 ( -0.901 -0.131 -0.045) 0.912 6.527 ( 2.117 -0.384 4.206) 4.725 6.639 ( 2.792 -0.662 -4.400) 5.253 7.628 ( 0.136 1.619 1.007) 1.911 7.660 ( 0.530 1.781 -1.759) 2.559 8.839 ( -3.922 3.726 8.131) 9.766 8.917 ( -4.770 -3.212 6.670) 8.806 9.036 ( -1.747 3.590 -7.647) 8.627 9.065 ( 0.587 -0.679 2.437) 2.597 9.143 ( -4.612 -1.471 -1.884) 5.194 9.304 ( 1.864 1.486 1.328) 2.729 9.331 ( 2.787 2.093 -6.857) 7.692 9.395 ( 1.947 0.155 -5.617) 5.947 9.705 ( -1.796 0.426 2.801) 3.355 9.741 ( -3.770 1.224 -0.799) 4.043 9.852 ( -0.712 -0.472 3.270) 3.380 9.896 ( -4.332 0.229 -0.969) 4.445 10.169 ( -14.232 4.257 1.362) 14.918 10.200 ( -12.096 2.216 -1.174) 12.353 11.628 ( 17.573 -10.689 0.350) 20.572 11.635 ( 17.122 -11.334 -0.266) 20.536 12.813 ( -3.988 1.604 0.308) 4.310 12.822 ( -4.287 1.693 -0.536) 4.640 13.120 ( 0.021 -0.229 1.385) 1.404 13.140 ( -1.480 0.224 -0.328) 1.533 13.314 ( -0.877 2.119 -0.218) 2.303 13.323 ( -4.247 0.975 -0.936) 4.457 13.879 ( -11.002 0.691 0.436) 11.033 13.890 ( 0.082 -1.781 -0.500) 1.852 14.110 ( -1.968 0.084 1.918) 2.749 14.145 ( 9.699 -0.191 -1.091) 9.762 15.146 ( 9.396 0.689 1.587) 9.554 15.187 ( 9.244 0.251 -1.822) 9.425 19.567 ( -2.171 0.797 0.226) 2.324 19.576 ( -2.475 1.673 -0.439) 3.019 19.651 ( -1.205 -0.297 1.115) 1.669 19.674 ( -1.656 -0.618 -0.799) 1.940 19.945 ( 0.219 -0.721 6.672) 6.714 20.120 ( -1.697 -0.601 -8.201) 8.396 22.148 ( -14.661 -0.659 11.683) 18.759 22.428 ( -10.816 0.003 -12.618) 16.619 22.916 ( 4.367 2.045 5.834) 7.569 23.026 ( 9.256 -0.204 -4.009) 10.089 23.615 ( 3.404 0.394 3.129) 4.640 23.684 ( 5.728 -1.593 -2.703) 6.531 ======================= Grid point 144 (36/36) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.032 ( 7.210 3.569 11.195) 13.786 1.142 ( -3.972 1.562 10.954) 11.756 1.174 ( 0.858 -1.294 -3.022) 3.397 1.307 ( -3.468 -8.181 7.780) 11.810 1.563 ( -0.154 4.565 -10.765) 11.694 1.684 ( -2.474 -5.540 -11.838) 13.302 1.870 ( -1.821 2.327 3.783) 4.800 1.917 ( 0.249 -3.476 2.837) 4.494 2.008 ( 0.371 1.199 -3.126) 3.369 2.028 ( -0.677 2.460 -3.583) 4.399 2.113 ( 1.141 -1.446 0.936) 2.066 2.137 ( 1.726 -1.245 -0.657) 2.227 2.230 ( 0.390 0.239 2.033) 2.084 2.262 ( 0.116 -0.152 -0.646) 0.674 2.401 ( -1.956 -0.161 -0.667) 2.073 2.429 ( -2.765 -3.398 -3.016) 5.319 2.660 ( 0.231 0.931 5.565) 5.647 2.707 ( -0.904 -3.483 5.402) 6.491 2.771 ( 1.507 3.674 -2.812) 4.866 2.818 ( 1.388 -1.742 -3.122) 3.835 3.088 ( 5.086 5.281 3.880) 8.295 3.165 ( -1.569 1.769 -2.550) 3.477 3.408 ( -2.696 2.444 3.456) 5.019 3.436 ( 0.496 -2.526 3.061) 3.999 3.500 ( -2.929 -3.179 -1.815) 4.688 3.581 ( -1.066 -4.706 -5.944) 7.656 3.924 ( 1.532 1.614 6.966) 7.312 4.084 ( 3.401 2.899 -2.465) 5.103 4.128 ( -3.353 3.408 -1.770) 5.098 4.159 ( 2.659 -2.781 -1.452) 4.112 4.363 ( 3.151 6.800 4.407) 8.695 4.482 ( 3.599 6.399 -6.436) 9.763 4.572 ( -1.821 0.824 -2.864) 3.493 4.623 ( -0.339 -5.166 -6.754) 8.510 5.007 ( 2.029 3.695 6.082) 7.400 5.101 ( -0.609 -0.035 0.530) 0.809 5.197 ( 0.166 1.994 3.855) 4.343 5.322 ( 1.132 -5.519 -2.699) 6.247 5.370 ( -2.412 0.678 11.841) 12.103 5.664 ( 2.041 4.092 -6.705) 8.116 5.719 ( 0.230 -0.757 0.595) 0.989 5.730 ( -1.158 -1.364 -3.823) 4.221 6.147 ( 1.785 3.644 0.961) 4.170 6.174 ( 0.231 0.454 -1.275) 1.373 6.326 ( -1.132 -2.271 5.949) 6.467 6.459 ( 0.170 0.966 -4.799) 4.899 6.521 ( 0.825 0.711 2.144) 2.405 6.578 ( -1.695 -3.503 -2.511) 4.631 7.645 ( 0.526 0.849 0.321) 1.049 7.662 ( -0.085 -0.480 -1.148) 1.247 8.913 ( 1.218 1.322 6.610) 6.850 8.973 ( 1.246 4.802 8.501) 9.843 9.040 ( -0.570 -2.428 7.275) 7.691 9.078 ( 0.623 0.979 -7.201) 7.294 9.229 ( 2.445 5.645 -7.795) 9.930 9.291 ( -0.436 -0.323 0.733) 0.912 9.313 ( 1.364 -3.350 -8.713) 9.434 9.341 ( -3.387 -1.622 -3.875) 5.396 9.742 ( 1.610 1.018 3.744) 4.201 9.775 ( -0.455 -0.244 1.677) 1.754 9.861 ( 0.883 1.386 1.634) 2.318 9.909 ( -0.974 -1.216 -1.824) 2.399 10.496 ( 8.899 17.586 0.260) 19.711 10.500 ( 8.811 17.654 -0.109) 19.731 11.229 ( -9.909 -19.444 0.222) 21.825 11.232 ( -10.226 -19.691 -0.085) 22.188 12.867 ( 0.783 1.660 0.368) 1.871 12.880 ( 0.819 1.727 -0.767) 2.059 13.119 ( 0.009 0.035 2.506) 2.507 13.170 ( 0.699 1.189 -1.784) 2.255 13.353 ( 1.208 2.038 1.175) 2.645 13.382 ( 0.718 1.367 -1.161) 1.932 13.819 ( -1.065 -1.860 1.607) 2.679 13.881 ( -3.240 -5.535 -3.837) 7.474 14.155 ( 2.971 5.149 3.024) 6.669 14.193 ( 1.589 2.825 -0.450) 3.272 15.040 ( -1.592 -2.752 0.802) 3.279 15.064 ( -2.459 -4.367 -1.260) 5.168 19.605 ( 0.690 1.755 0.449) 1.938 19.620 ( 0.699 0.825 -0.922) 1.421 19.670 ( 0.834 0.621 0.995) 1.439 19.686 ( -0.072 0.325 -0.426) 0.540 19.926 ( -0.503 -1.000 7.753) 7.833 20.129 ( -0.001 0.081 -9.402) 9.403 22.349 ( 4.056 7.681 10.475) 13.608 22.584 ( 3.264 6.049 -9.631) 11.833 22.861 ( -0.381 -4.439 1.018) 4.570 22.875 ( -4.478 -4.983 -0.250) 6.704 23.585 ( 0.410 -1.680 0.396) 1.774 23.595 ( -2.403 -1.658 -0.506) 2.964 =================== 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 3/27000 10.0 21.243 21.243 16.832 0.000 -0.000 -0.000 3/27000 20.0 7.282 7.282 5.005 0.000 -0.000 -0.000 3/27000 30.0 4.183 4.183 2.604 0.000 -0.000 -0.000 3/27000 40.0 2.935 2.935 1.751 0.000 -0.000 -0.000 3/27000 50.0 2.278 2.278 1.338 0.000 -0.000 -0.000 3/27000 60.0 1.873 1.873 1.097 0.000 -0.000 -0.000 3/27000 70.0 1.598 1.598 0.939 0.000 -0.000 -0.000 3/27000 80.0 1.400 1.400 0.825 0.000 -0.000 -0.000 3/27000 90.0 1.250 1.250 0.740 0.000 -0.000 -0.000 3/27000 100.0 1.134 1.134 0.672 0.000 -0.000 -0.000 3/27000 110.0 1.041 1.041 0.617 0.000 -0.000 -0.000 3/27000 120.0 0.966 0.966 0.572 0.000 -0.000 -0.000 3/27000 130.0 0.903 0.903 0.534 0.000 -0.000 -0.000 3/27000 140.0 0.850 0.850 0.502 0.000 -0.000 -0.000 3/27000 150.0 0.804 0.804 0.474 0.000 -0.000 -0.000 3/27000 160.0 0.764 0.764 0.450 0.000 -0.000 -0.000 3/27000 170.0 0.729 0.729 0.428 0.000 -0.000 -0.000 3/27000 180.0 0.698 0.698 0.409 0.000 -0.000 -0.000 3/27000 190.0 0.670 0.670 0.392 0.000 -0.000 -0.000 3/27000 200.0 0.644 0.644 0.377 0.000 -0.000 -0.000 3/27000 210.0 0.621 0.621 0.363 0.000 -0.000 -0.000 3/27000 220.0 0.599 0.599 0.351 0.000 -0.000 -0.000 3/27000 230.0 0.580 0.580 0.339 0.000 -0.000 -0.000 3/27000 240.0 0.561 0.561 0.328 0.000 -0.000 -0.000 3/27000 250.0 0.544 0.544 0.318 0.000 -0.000 -0.000 3/27000 260.0 0.528 0.528 0.309 0.000 -0.000 -0.000 3/27000 270.0 0.513 0.513 0.300 0.000 -0.000 -0.000 3/27000 280.0 0.498 0.498 0.292 0.000 -0.000 -0.000 3/27000 290.0 0.485 0.485 0.284 0.000 -0.000 -0.000 3/27000 300.0 0.472 0.472 0.277 0.000 -0.000 -0.000 3/27000 310.0 0.460 0.460 0.270 0.000 -0.000 -0.000 3/27000 320.0 0.448 0.448 0.264 0.000 -0.000 -0.000 3/27000 330.0 0.438 0.438 0.257 0.000 -0.000 -0.000 3/27000 340.0 0.427 0.427 0.251 0.000 -0.000 -0.000 3/27000 350.0 0.417 0.417 0.246 -0.000 -0.000 -0.000 3/27000 360.0 0.408 0.408 0.240 -0.000 -0.000 -0.000 3/27000 370.0 0.398 0.398 0.235 -0.000 -0.000 -0.000 3/27000 380.0 0.390 0.390 0.230 -0.000 -0.000 -0.000 3/27000 390.0 0.381 0.381 0.225 -0.000 -0.000 -0.000 3/27000 400.0 0.373 0.373 0.221 -0.000 -0.000 -0.000 3/27000 410.0 0.365 0.365 0.216 -0.000 -0.000 -0.000 3/27000 420.0 0.358 0.358 0.212 -0.000 -0.000 -0.000 3/27000 430.0 0.351 0.351 0.208 -0.000 -0.000 -0.000 3/27000 440.0 0.344 0.344 0.204 -0.000 -0.000 -0.000 3/27000 450.0 0.337 0.337 0.200 -0.000 -0.000 -0.000 3/27000 460.0 0.331 0.331 0.197 -0.000 -0.000 -0.000 3/27000 470.0 0.325 0.325 0.193 -0.000 -0.000 -0.000 3/27000 480.0 0.319 0.319 0.190 -0.000 -0.000 -0.000 3/27000 490.0 0.313 0.313 0.186 -0.000 -0.000 -0.000 3/27000 500.0 0.308 0.308 0.183 -0.000 -0.000 -0.000 3/27000 510.0 0.302 0.302 0.180 -0.000 -0.000 -0.000 3/27000 520.0 0.297 0.297 0.177 -0.000 -0.000 -0.000 3/27000 530.0 0.292 0.292 0.174 -0.000 -0.000 -0.000 3/27000 540.0 0.287 0.287 0.171 -0.000 -0.000 -0.000 3/27000 550.0 0.282 0.282 0.169 -0.000 -0.000 -0.000 3/27000 560.0 0.278 0.278 0.166 -0.000 -0.000 -0.000 3/27000 570.0 0.273 0.273 0.164 -0.000 -0.000 -0.000 3/27000 580.0 0.269 0.269 0.161 -0.000 -0.000 -0.000 3/27000 590.0 0.265 0.265 0.159 -0.000 -0.000 -0.000 3/27000 600.0 0.261 0.261 0.156 -0.000 -0.000 -0.000 3/27000 610.0 0.257 0.257 0.154 -0.000 -0.000 -0.000 3/27000 620.0 0.253 0.253 0.152 -0.000 -0.000 -0.000 3/27000 630.0 0.250 0.250 0.150 -0.000 -0.000 -0.000 3/27000 640.0 0.246 0.246 0.147 -0.000 -0.000 -0.000 3/27000 650.0 0.242 0.242 0.145 -0.000 -0.000 -0.000 3/27000 660.0 0.239 0.239 0.143 -0.000 -0.000 -0.000 3/27000 670.0 0.236 0.236 0.141 -0.000 -0.000 -0.000 3/27000 680.0 0.233 0.233 0.140 -0.000 -0.000 -0.000 3/27000 690.0 0.229 0.229 0.138 -0.000 -0.000 -0.000 3/27000 700.0 0.226 0.226 0.136 -0.000 -0.000 -0.000 3/27000 710.0 0.223 0.223 0.134 -0.000 -0.000 -0.000 3/27000 720.0 0.220 0.220 0.132 -0.000 -0.000 -0.000 3/27000 730.0 0.218 0.218 0.131 -0.000 -0.000 -0.000 3/27000 740.0 0.215 0.215 0.129 -0.000 -0.000 -0.000 3/27000 750.0 0.212 0.212 0.128 -0.000 -0.000 -0.000 3/27000 760.0 0.210 0.210 0.126 -0.000 -0.000 -0.000 3/27000 770.0 0.207 0.207 0.124 -0.000 -0.000 -0.000 3/27000 780.0 0.204 0.204 0.123 -0.000 -0.000 -0.000 3/27000 790.0 0.202 0.202 0.122 -0.000 -0.000 -0.000 3/27000 800.0 0.200 0.200 0.120 -0.000 -0.000 -0.000 3/27000 810.0 0.197 0.197 0.119 -0.000 -0.000 -0.000 3/27000 820.0 0.195 0.195 0.117 -0.000 -0.000 -0.000 3/27000 830.0 0.193 0.193 0.116 -0.000 -0.000 -0.000 3/27000 840.0 0.191 0.191 0.115 -0.000 -0.000 -0.000 3/27000 850.0 0.188 0.188 0.114 -0.000 -0.000 -0.000 3/27000 860.0 0.186 0.186 0.112 -0.000 -0.000 -0.000 3/27000 870.0 0.184 0.184 0.111 -0.000 -0.000 -0.000 3/27000 880.0 0.182 0.182 0.110 -0.000 -0.000 -0.000 3/27000 890.0 0.180 0.180 0.109 -0.000 -0.000 -0.000 3/27000 900.0 0.178 0.178 0.108 -0.000 -0.000 -0.000 3/27000 910.0 0.177 0.177 0.106 -0.000 -0.000 -0.000 3/27000 920.0 0.175 0.175 0.105 -0.000 -0.000 -0.000 3/27000 930.0 0.173 0.173 0.104 -0.000 -0.000 -0.000 3/27000 940.0 0.171 0.171 0.103 -0.000 -0.000 -0.000 3/27000 950.0 0.169 0.169 0.102 -0.000 -0.000 -0.000 3/27000 960.0 0.168 0.168 0.101 -0.000 -0.000 -0.000 3/27000 970.0 0.166 0.166 0.100 -0.000 -0.000 -0.000 3/27000 980.0 0.164 0.164 0.099 -0.000 -0.000 -0.000 3/27000 990.0 0.163 0.163 0.098 -0.000 -0.000 -0.000 3/27000 1000.0 0.161 0.161 0.097 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:10:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|