----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:43:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.404321125000000 -7.793839674999998 0.000000000000000 b 6.404321125000000 7.793839674999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.357536549999996 Atomic positions (fractional): *1 K 0.57390968416422 0.92609031583578 0.75000000000000 39.098 2 K 0.92609031583578 0.57390968416422 0.25000000000000 39.098 3 K 0.42609031583578 0.07390968416422 0.25000000000000 39.098 4 K 0.07390968416422 0.42609031583578 0.75000000000000 39.098 *5 K 0.67321352331315 0.32678647668685 0.77334634498043 39.098 6 K 0.82678647668685 0.17321352331315 0.27334634498043 39.098 7 K 0.32678647668685 0.67321352331315 0.22665365501957 39.098 8 K 0.17321352331315 0.82678647668685 0.72665365501957 39.098 *9 As 0.35088850954562 0.14911149045438 0.75000000000000 74.922 10 As 0.14911149045438 0.35088850954562 0.25000000000000 74.922 11 As 0.64911149045438 0.85088850954562 0.25000000000000 74.922 12 As 0.85088850954562 0.64911149045438 0.75000000000000 74.922 *13 As 0.90214961324355 0.09785038675646 0.76846204743627 74.922 14 As 0.59785038675645 0.40214961324354 0.26846204743627 74.922 15 As 0.09785038675646 0.90214961324354 0.23153795256372 74.922 16 As 0.40214961324355 0.59785038675645 0.73153795256372 74.922 *17 In 0.86819841473505 0.86819841473505 0.00000000000000 114.818 18 In 0.63180158526495 0.63180158526495 0.50000000000000 114.818 19 In 0.13180158526495 0.13180158526495 0.00000000000000 114.818 20 In 0.36819841473505 0.36819841473505 0.50000000000000 114.818 *21 Li 0.61979041207209 0.61979041207209 0.00000000000000 6.941 22 Li 0.88020958792791 0.88020958792791 0.50000000000000 6.941 23 Li 0.38020958792791 0.38020958792791 0.00000000000000 6.941 24 Li 0.11979041207209 0.11979041207209 0.50000000000000 6.941 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.808642250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.587679349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.357536549999997 Atomic positions (fractional): *1 K 0.75000000000000 0.17609031583578 0.75000000000000 39.098 > 1 2 K 0.75000000000000 0.82390968416422 0.25000000000000 39.098 > 2 3 K 0.25000000000000 0.82390968416422 0.25000000000000 39.098 > 3 4 K 0.25000000000000 0.17609031583578 0.75000000000000 39.098 > 4 *5 K 0.50000000000000 0.82678647668685 0.77334634498043 39.098 > 5 6 K 0.50000000000000 0.67321352331315 0.27334634498043 39.098 > 6 7 K 0.50000000000000 0.17321352331315 0.22665365501957 39.098 > 7 8 K 0.50000000000000 0.32678647668685 0.72665365501957 39.098 > 8 9 K 0.25000000000000 0.67609031583578 0.75000000000000 39.098 > 1 10 K 0.25000000000000 0.32390968416422 0.25000000000000 39.098 > 2 11 K 0.75000000000000 0.32390968416422 0.25000000000000 39.098 > 3 12 K 0.75000000000000 0.67609031583578 0.75000000000000 39.098 > 4 13 K 0.00000000000000 0.32678647668685 0.77334634498043 39.098 > 5 14 K 0.00000000000000 0.17321352331315 0.27334634498043 39.098 > 6 15 K 0.00000000000000 0.67321352331315 0.22665365501957 39.098 > 7 16 K 0.00000000000000 0.82678647668685 0.72665365501957 39.098 > 8 *17 As 0.25000000000000 0.89911149045438 0.75000000000000 74.922 > 9 18 As 0.25000000000000 0.10088850954562 0.25000000000000 74.922 > 10 19 As 0.75000000000000 0.10088850954562 0.25000000000000 74.922 > 11 20 As 0.75000000000000 0.89911149045438 0.75000000000000 74.922 > 12 *21 As 0.50000000000000 0.59785038675645 0.76846204743627 74.922 > 13 22 As 0.50000000000000 0.90214961324355 0.26846204743627 74.922 > 14 23 As 0.50000000000000 0.40214961324354 0.23153795256373 74.922 > 15 24 As 0.50000000000000 0.09785038675645 0.73153795256373 74.922 > 16 25 As 0.75000000000000 0.39911149045438 0.75000000000000 74.922 > 9 26 As 0.75000000000000 0.60088850954562 0.25000000000000 74.922 > 10 27 As 0.25000000000000 0.60088850954562 0.25000000000000 74.922 > 11 28 As 0.25000000000000 0.39911149045438 0.75000000000000 74.922 > 12 29 As 0.00000000000000 0.09785038675645 0.76846204743627 74.922 > 13 30 As 0.00000000000000 0.40214961324354 0.26846204743627 74.922 > 14 31 As 0.00000000000000 0.90214961324355 0.23153795256373 74.922 > 15 32 As 0.00000000000000 0.59785038675645 0.73153795256373 74.922 > 16 *33 In 0.86819841473505 0.00000000000000 0.00000000000000 114.818 > 17 34 In 0.63180158526495 0.00000000000000 0.50000000000000 114.818 > 18 35 In 0.13180158526495 0.00000000000000 0.00000000000000 114.818 > 19 36 In 0.36819841473505 0.00000000000000 0.50000000000000 114.818 > 20 37 In 0.36819841473505 0.50000000000000 0.00000000000000 114.818 > 17 38 In 0.13180158526495 0.50000000000000 0.50000000000000 114.818 > 18 39 In 0.63180158526495 0.50000000000000 0.00000000000000 114.818 > 19 40 In 0.86819841473505 0.50000000000000 0.50000000000000 114.818 > 20 *41 Li 0.61979041207209 0.00000000000000 0.00000000000000 6.941 > 21 42 Li 0.88020958792791 0.00000000000000 0.50000000000000 6.941 > 22 43 Li 0.38020958792791 0.00000000000000 0.00000000000000 6.941 > 23 44 Li 0.11979041207209 0.00000000000000 0.50000000000000 6.941 > 24 45 Li 0.11979041207209 0.50000000000000 0.00000000000000 6.941 > 21 46 Li 0.38020958792791 0.50000000000000 0.50000000000000 6.941 > 22 47 Li 0.88020958792791 0.50000000000000 0.00000000000000 6.941 > 23 48 Li 0.61979041207209 0.50000000000000 0.50000000000000 6.941 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.808642250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.587679349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.072609649999990 Atomic positions (fractional): *1 K 0.75000000000000 0.17609031583578 0.25000000000000 39.098 > 1 2 K 0.75000000000000 0.17609031583578 0.58333333333333 39.098 > 1 3 K 0.75000000000000 0.17609031583578 0.91666666666667 39.098 > 1 4 K 0.75000000000000 0.82390968416422 0.08333333333333 39.098 > 2 5 K 0.75000000000000 0.82390968416422 0.41666666666667 39.098 > 2 6 K 0.75000000000000 0.82390968416422 0.75000000000000 39.098 > 2 7 K 0.25000000000000 0.82390968416422 0.08333333333333 39.098 > 3 8 K 0.25000000000000 0.82390968416422 0.41666666666667 39.098 > 3 9 K 0.25000000000000 0.82390968416422 0.75000000000000 39.098 > 3 10 K 0.25000000000000 0.17609031583578 0.25000000000000 39.098 > 4 11 K 0.25000000000000 0.17609031583578 0.58333333333333 39.098 > 4 12 K 0.25000000000000 0.17609031583578 0.91666666666667 39.098 > 4 *13 K 0.50000000000000 0.82678647668685 0.25778211499348 39.098 > 5 14 K 0.50000000000000 0.82678647668685 0.59111544832681 39.098 > 5 15 K 0.50000000000000 0.82678647668685 0.92444878166014 39.098 > 5 16 K 0.50000000000000 0.67321352331315 0.09111544832681 39.098 > 6 17 K 0.50000000000000 0.67321352331315 0.42444878166014 39.098 > 6 18 K 0.50000000000000 0.67321352331315 0.75778211499348 39.098 > 6 19 K 0.50000000000000 0.17321352331315 0.07555121833986 39.098 > 7 20 K 0.50000000000000 0.17321352331315 0.40888455167319 39.098 > 7 21 K 0.50000000000000 0.17321352331315 0.74221788500652 39.098 > 7 22 K 0.50000000000000 0.32678647668685 0.24221788500652 39.098 > 8 23 K 0.50000000000000 0.32678647668685 0.57555121833986 39.098 > 8 24 K 0.50000000000000 0.32678647668685 0.90888455167319 39.098 > 8 25 K 0.25000000000000 0.67609031583578 0.25000000000000 39.098 > 1 26 K 0.25000000000000 0.67609031583578 0.58333333333333 39.098 > 1 27 K 0.25000000000000 0.67609031583578 0.91666666666667 39.098 > 1 28 K 0.25000000000000 0.32390968416422 0.08333333333333 39.098 > 2 29 K 0.25000000000000 0.32390968416422 0.41666666666667 39.098 > 2 30 K 0.25000000000000 0.32390968416422 0.75000000000000 39.098 > 2 31 K 0.75000000000000 0.32390968416422 0.08333333333333 39.098 > 3 32 K 0.75000000000000 0.32390968416422 0.41666666666667 39.098 > 3 33 K 0.75000000000000 0.32390968416422 0.75000000000000 39.098 > 3 34 K 0.75000000000000 0.67609031583578 0.25000000000000 39.098 > 4 35 K 0.75000000000000 0.67609031583578 0.58333333333333 39.098 > 4 36 K 0.75000000000000 0.67609031583578 0.91666666666667 39.098 > 4 37 K 0.00000000000000 0.32678647668685 0.25778211499348 39.098 > 5 38 K 0.00000000000000 0.32678647668685 0.59111544832681 39.098 > 5 39 K 0.00000000000000 0.32678647668685 0.92444878166014 39.098 > 5 40 K 0.00000000000000 0.17321352331315 0.09111544832681 39.098 > 6 41 K 0.00000000000000 0.17321352331315 0.42444878166014 39.098 > 6 42 K 0.00000000000000 0.17321352331315 0.75778211499348 39.098 > 6 43 K 0.00000000000000 0.67321352331315 0.07555121833986 39.098 > 7 44 K 0.00000000000000 0.67321352331315 0.40888455167319 39.098 > 7 45 K 0.00000000000000 0.67321352331315 0.74221788500652 39.098 > 7 46 K 0.00000000000000 0.82678647668685 0.24221788500652 39.098 > 8 47 K 0.00000000000000 0.82678647668685 0.57555121833986 39.098 > 8 48 K 0.00000000000000 0.82678647668685 0.90888455167319 39.098 > 8 *49 As 0.25000000000000 0.89911149045438 0.25000000000000 74.922 > 9 50 As 0.25000000000000 0.89911149045438 0.58333333333333 74.922 > 9 51 As 0.25000000000000 0.89911149045438 0.91666666666667 74.922 > 9 52 As 0.25000000000000 0.10088850954562 0.08333333333333 74.922 > 10 53 As 0.25000000000000 0.10088850954562 0.41666666666667 74.922 > 10 54 As 0.25000000000000 0.10088850954562 0.75000000000000 74.922 > 10 55 As 0.75000000000000 0.10088850954562 0.08333333333333 74.922 > 11 56 As 0.75000000000000 0.10088850954562 0.41666666666667 74.922 > 11 57 As 0.75000000000000 0.10088850954562 0.75000000000000 74.922 > 11 58 As 0.75000000000000 0.89911149045438 0.25000000000000 74.922 > 12 59 As 0.75000000000000 0.89911149045438 0.58333333333333 74.922 > 12 60 As 0.75000000000000 0.89911149045438 0.91666666666667 74.922 > 12 *61 As 0.50000000000000 0.59785038675645 0.25615401581209 74.922 > 13 62 As 0.50000000000000 0.59785038675645 0.58948734914542 74.922 > 13 63 As 0.50000000000000 0.59785038675645 0.92282068247876 74.922 > 13 64 As 0.50000000000000 0.90214961324355 0.08948734914542 74.922 > 14 65 As 0.50000000000000 0.90214961324355 0.42282068247876 74.922 > 14 66 As 0.50000000000000 0.90214961324355 0.75615401581209 74.922 > 14 67 As 0.50000000000000 0.40214961324354 0.07717931752124 74.922 > 15 68 As 0.50000000000000 0.40214961324354 0.41051265085458 74.922 > 15 69 As 0.50000000000000 0.40214961324354 0.74384598418791 74.922 > 15 70 As 0.50000000000000 0.09785038675645 0.24384598418791 74.922 > 16 71 As 0.50000000000000 0.09785038675645 0.57717931752124 74.922 > 16 72 As 0.50000000000000 0.09785038675645 0.91051265085458 74.922 > 16 73 As 0.75000000000000 0.39911149045438 0.25000000000000 74.922 > 9 74 As 0.75000000000000 0.39911149045438 0.58333333333333 74.922 > 9 75 As 0.75000000000000 0.39911149045438 0.91666666666667 74.922 > 9 76 As 0.75000000000000 0.60088850954562 0.08333333333333 74.922 > 10 77 As 0.75000000000000 0.60088850954562 0.41666666666667 74.922 > 10 78 As 0.75000000000000 0.60088850954562 0.75000000000000 74.922 > 10 79 As 0.25000000000000 0.60088850954562 0.08333333333333 74.922 > 11 80 As 0.25000000000000 0.60088850954562 0.41666666666667 74.922 > 11 81 As 0.25000000000000 0.60088850954562 0.75000000000000 74.922 > 11 82 As 0.25000000000000 0.39911149045438 0.25000000000000 74.922 > 12 83 As 0.25000000000000 0.39911149045438 0.58333333333333 74.922 > 12 84 As 0.25000000000000 0.39911149045438 0.91666666666667 74.922 > 12 85 As 0.00000000000000 0.09785038675645 0.25615401581209 74.922 > 13 86 As 0.00000000000000 0.09785038675645 0.58948734914542 74.922 > 13 87 As 0.00000000000000 0.09785038675645 0.92282068247876 74.922 > 13 88 As 0.00000000000000 0.40214961324354 0.08948734914542 74.922 > 14 89 As 0.00000000000000 0.40214961324354 0.42282068247876 74.922 > 14 90 As 0.00000000000000 0.40214961324354 0.75615401581209 74.922 > 14 91 As 0.00000000000000 0.90214961324355 0.07717931752124 74.922 > 15 92 As 0.00000000000000 0.90214961324355 0.41051265085458 74.922 > 15 93 As 0.00000000000000 0.90214961324355 0.74384598418791 74.922 > 15 94 As 0.00000000000000 0.59785038675645 0.24384598418791 74.922 > 16 95 As 0.00000000000000 0.59785038675645 0.57717931752124 74.922 > 16 96 As 0.00000000000000 0.59785038675645 0.91051265085458 74.922 > 16 *97 In 0.86819841473505 0.00000000000000 0.00000000000000 114.818 > 17 98 In 0.86819841473505 0.00000000000000 0.33333333333333 114.818 > 17 99 In 0.86819841473505 0.00000000000000 0.66666666666667 114.818 > 17 100 In 0.63180158526495 0.00000000000000 0.16666666666667 114.818 > 18 101 In 0.63180158526495 0.00000000000000 0.50000000000000 114.818 > 18 102 In 0.63180158526495 0.00000000000000 0.83333333333333 114.818 > 18 103 In 0.13180158526495 0.00000000000000 0.00000000000000 114.818 > 19 104 In 0.13180158526495 0.00000000000000 0.33333333333333 114.818 > 19 105 In 0.13180158526495 0.00000000000000 0.66666666666667 114.818 > 19 106 In 0.36819841473505 0.00000000000000 0.16666666666667 114.818 > 20 107 In 0.36819841473505 0.00000000000000 0.50000000000000 114.818 > 20 108 In 0.36819841473505 0.00000000000000 0.83333333333333 114.818 > 20 109 In 0.36819841473505 0.50000000000000 0.00000000000000 114.818 > 17 110 In 0.36819841473505 0.50000000000000 0.33333333333333 114.818 > 17 111 In 0.36819841473505 0.50000000000000 0.66666666666667 114.818 > 17 112 In 0.13180158526495 0.50000000000000 0.16666666666667 114.818 > 18 113 In 0.13180158526495 0.50000000000000 0.50000000000000 114.818 > 18 114 In 0.13180158526495 0.50000000000000 0.83333333333333 114.818 > 18 115 In 0.63180158526495 0.50000000000000 0.00000000000000 114.818 > 19 116 In 0.63180158526495 0.50000000000000 0.33333333333333 114.818 > 19 117 In 0.63180158526495 0.50000000000000 0.66666666666667 114.818 > 19 118 In 0.86819841473505 0.50000000000000 0.16666666666667 114.818 > 20 119 In 0.86819841473505 0.50000000000000 0.50000000000000 114.818 > 20 120 In 0.86819841473505 0.50000000000000 0.83333333333333 114.818 > 20 *121 Li 0.61979041207209 0.00000000000000 0.00000000000000 6.941 > 21 122 Li 0.61979041207209 0.00000000000000 0.33333333333333 6.941 > 21 123 Li 0.61979041207209 0.00000000000000 0.66666666666667 6.941 > 21 124 Li 0.88020958792791 0.00000000000000 0.16666666666667 6.941 > 22 125 Li 0.88020958792791 0.00000000000000 0.50000000000000 6.941 > 22 126 Li 0.88020958792791 0.00000000000000 0.83333333333333 6.941 > 22 127 Li 0.38020958792791 0.00000000000000 0.00000000000000 6.941 > 23 128 Li 0.38020958792791 0.00000000000000 0.33333333333333 6.941 > 23 129 Li 0.38020958792791 0.00000000000000 0.66666666666667 6.941 > 23 130 Li 0.11979041207209 0.00000000000000 0.16666666666667 6.941 > 24 131 Li 0.11979041207209 0.00000000000000 0.50000000000000 6.941 > 24 132 Li 0.11979041207209 0.00000000000000 0.83333333333333 6.941 > 24 133 Li 0.11979041207209 0.50000000000000 0.00000000000000 6.941 > 21 134 Li 0.11979041207209 0.50000000000000 0.33333333333333 6.941 > 21 135 Li 0.11979041207209 0.50000000000000 0.66666666666667 6.941 > 21 136 Li 0.38020958792791 0.50000000000000 0.16666666666667 6.941 > 22 137 Li 0.38020958792791 0.50000000000000 0.50000000000000 6.941 > 22 138 Li 0.38020958792791 0.50000000000000 0.83333333333333 6.941 > 22 139 Li 0.88020958792791 0.50000000000000 0.00000000000000 6.941 > 23 140 Li 0.88020958792791 0.50000000000000 0.33333333333333 6.941 > 23 141 Li 0.88020958792791 0.50000000000000 0.66666666666667 6.941 > 23 142 Li 0.61979041207209 0.50000000000000 0.16666666666667 6.941 > 24 143 Li 0.61979041207209 0.50000000000000 0.50000000000000 6.941 > 24 144 Li 0.61979041207209 0.50000000000000 0.83333333333333 6.941 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2171885 0.0000000 0.0000000 0.0000000 6.6247036 0.0000000 0.0000000 0.0000000 12.1617899 -------------------------- Born effective charges -------------------------- 1 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 2 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 3 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 4 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 5 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 6 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 7 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 8 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 9 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 10 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 11 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 12 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 13 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 14 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 15 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 16 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 17 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 18 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 19 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 20 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 21 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 22 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 23 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 24 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.776 Solver_block: 200 / 400 - Time: 0.757 Solver_block: 300 / 400 - Time: 0.729 Solver_block: 400 / 400 - Time: 0.733 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.080 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 09:44:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:44:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.404321125000000 -7.793839674999998 0.000000000000000 b 6.404321125000000 7.793839674999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.357536549999996 Atomic positions (fractional): 1 K 0.57390968416422 0.92609031583578 0.75000000000000 39.098 2 K 0.92609031583578 0.57390968416422 0.25000000000000 39.098 3 K 0.42609031583578 0.07390968416422 0.25000000000000 39.098 4 K 0.07390968416422 0.42609031583578 0.75000000000000 39.098 5 K 0.67321352331315 0.32678647668685 0.77334634498043 39.098 6 K 0.82678647668685 0.17321352331315 0.27334634498043 39.098 7 K 0.32678647668685 0.67321352331315 0.22665365501957 39.098 8 K 0.17321352331315 0.82678647668685 0.72665365501957 39.098 9 As 0.35088850954562 0.14911149045438 0.75000000000000 74.922 10 As 0.14911149045438 0.35088850954562 0.25000000000000 74.922 11 As 0.64911149045438 0.85088850954562 0.25000000000000 74.922 12 As 0.85088850954562 0.64911149045438 0.75000000000000 74.922 13 As 0.90214961324355 0.09785038675646 0.76846204743627 74.922 14 As 0.59785038675645 0.40214961324354 0.26846204743627 74.922 15 As 0.09785038675646 0.90214961324354 0.23153795256372 74.922 16 As 0.40214961324355 0.59785038675645 0.73153795256372 74.922 17 In 0.86819841473505 0.86819841473505 0.00000000000000 114.818 18 In 0.63180158526495 0.63180158526495 0.50000000000000 114.818 19 In 0.13180158526495 0.13180158526495 0.00000000000000 114.818 20 In 0.36819841473505 0.36819841473505 0.50000000000000 114.818 21 Li 0.61979041207209 0.61979041207209 0.00000000000000 6.941 22 Li 0.88020958792791 0.88020958792791 0.50000000000000 6.941 23 Li 0.38020958792791 0.38020958792791 0.00000000000000 6.941 24 Li 0.11979041207209 0.11979041207209 0.50000000000000 6.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808642250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.587679349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.072609649999990 Atomic positions (fractional): 1 K 0.75000000000000 0.17609031583578 0.25000000000000 39.098 > 1 2 K 0.75000000000000 0.17609031583578 0.58333333333333 39.098 > 1 3 K 0.75000000000000 0.17609031583578 0.91666666666667 39.098 > 1 4 K 0.75000000000000 0.82390968416422 0.08333333333333 39.098 > 4 5 K 0.75000000000000 0.82390968416422 0.41666666666667 39.098 > 4 6 K 0.75000000000000 0.82390968416422 0.75000000000000 39.098 > 4 7 K 0.25000000000000 0.82390968416422 0.08333333333333 39.098 > 7 8 K 0.25000000000000 0.82390968416422 0.41666666666667 39.098 > 7 9 K 0.25000000000000 0.82390968416422 0.75000000000000 39.098 > 7 10 K 0.25000000000000 0.17609031583578 0.25000000000000 39.098 > 10 11 K 0.25000000000000 0.17609031583578 0.58333333333333 39.098 > 10 12 K 0.25000000000000 0.17609031583578 0.91666666666667 39.098 > 10 13 K 0.50000000000000 0.82678647668685 0.25778211499348 39.098 > 13 14 K 0.50000000000000 0.82678647668685 0.59111544832681 39.098 > 13 15 K 0.50000000000000 0.82678647668685 0.92444878166014 39.098 > 13 16 K 0.50000000000000 0.67321352331315 0.09111544832681 39.098 > 16 17 K 0.50000000000000 0.67321352331315 0.42444878166014 39.098 > 16 18 K 0.50000000000000 0.67321352331315 0.75778211499348 39.098 > 16 19 K 0.50000000000000 0.17321352331315 0.07555121833986 39.098 > 19 20 K 0.50000000000000 0.17321352331315 0.40888455167319 39.098 > 19 21 K 0.50000000000000 0.17321352331315 0.74221788500652 39.098 > 19 22 K 0.50000000000000 0.32678647668685 0.24221788500652 39.098 > 22 23 K 0.50000000000000 0.32678647668685 0.57555121833986 39.098 > 22 24 K 0.50000000000000 0.32678647668685 0.90888455167319 39.098 > 22 25 K 0.25000000000000 0.67609031583578 0.25000000000000 39.098 > 1 26 K 0.25000000000000 0.67609031583578 0.58333333333333 39.098 > 1 27 K 0.25000000000000 0.67609031583578 0.91666666666667 39.098 > 1 28 K 0.25000000000000 0.32390968416422 0.08333333333333 39.098 > 4 29 K 0.25000000000000 0.32390968416422 0.41666666666667 39.098 > 4 30 K 0.25000000000000 0.32390968416422 0.75000000000000 39.098 > 4 31 K 0.75000000000000 0.32390968416422 0.08333333333333 39.098 > 7 32 K 0.75000000000000 0.32390968416422 0.41666666666667 39.098 > 7 33 K 0.75000000000000 0.32390968416422 0.75000000000000 39.098 > 7 34 K 0.75000000000000 0.67609031583578 0.25000000000000 39.098 > 10 35 K 0.75000000000000 0.67609031583578 0.58333333333333 39.098 > 10 36 K 0.75000000000000 0.67609031583578 0.91666666666667 39.098 > 10 37 K 0.00000000000000 0.32678647668685 0.25778211499348 39.098 > 13 38 K 0.00000000000000 0.32678647668685 0.59111544832681 39.098 > 13 39 K 0.00000000000000 0.32678647668685 0.92444878166014 39.098 > 13 40 K 0.00000000000000 0.17321352331315 0.09111544832681 39.098 > 16 41 K 0.00000000000000 0.17321352331315 0.42444878166014 39.098 > 16 42 K 0.00000000000000 0.17321352331315 0.75778211499348 39.098 > 16 43 K 0.00000000000000 0.67321352331315 0.07555121833986 39.098 > 19 44 K 0.00000000000000 0.67321352331315 0.40888455167319 39.098 > 19 45 K 0.00000000000000 0.67321352331315 0.74221788500652 39.098 > 19 46 K 0.00000000000000 0.82678647668685 0.24221788500652 39.098 > 22 47 K 0.00000000000000 0.82678647668685 0.57555121833986 39.098 > 22 48 K 0.00000000000000 0.82678647668685 0.90888455167319 39.098 > 22 49 As 0.25000000000000 0.89911149045438 0.25000000000000 74.922 > 49 50 As 0.25000000000000 0.89911149045438 0.58333333333333 74.922 > 49 51 As 0.25000000000000 0.89911149045438 0.91666666666667 74.922 > 49 52 As 0.25000000000000 0.10088850954562 0.08333333333333 74.922 > 52 53 As 0.25000000000000 0.10088850954562 0.41666666666667 74.922 > 52 54 As 0.25000000000000 0.10088850954562 0.75000000000000 74.922 > 52 55 As 0.75000000000000 0.10088850954562 0.08333333333333 74.922 > 55 56 As 0.75000000000000 0.10088850954562 0.41666666666667 74.922 > 55 57 As 0.75000000000000 0.10088850954562 0.75000000000000 74.922 > 55 58 As 0.75000000000000 0.89911149045438 0.25000000000000 74.922 > 58 59 As 0.75000000000000 0.89911149045438 0.58333333333333 74.922 > 58 60 As 0.75000000000000 0.89911149045438 0.91666666666667 74.922 > 58 61 As 0.50000000000000 0.59785038675645 0.25615401581209 74.922 > 61 62 As 0.50000000000000 0.59785038675645 0.58948734914542 74.922 > 61 63 As 0.50000000000000 0.59785038675645 0.92282068247876 74.922 > 61 64 As 0.50000000000000 0.90214961324355 0.08948734914542 74.922 > 64 65 As 0.50000000000000 0.90214961324355 0.42282068247876 74.922 > 64 66 As 0.50000000000000 0.90214961324355 0.75615401581209 74.922 > 64 67 As 0.50000000000000 0.40214961324354 0.07717931752124 74.922 > 67 68 As 0.50000000000000 0.40214961324354 0.41051265085458 74.922 > 67 69 As 0.50000000000000 0.40214961324354 0.74384598418791 74.922 > 67 70 As 0.50000000000000 0.09785038675645 0.24384598418791 74.922 > 70 71 As 0.50000000000000 0.09785038675645 0.57717931752124 74.922 > 70 72 As 0.50000000000000 0.09785038675645 0.91051265085458 74.922 > 70 73 As 0.75000000000000 0.39911149045438 0.25000000000000 74.922 > 49 74 As 0.75000000000000 0.39911149045438 0.58333333333333 74.922 > 49 75 As 0.75000000000000 0.39911149045438 0.91666666666667 74.922 > 49 76 As 0.75000000000000 0.60088850954562 0.08333333333333 74.922 > 52 77 As 0.75000000000000 0.60088850954562 0.41666666666667 74.922 > 52 78 As 0.75000000000000 0.60088850954562 0.75000000000000 74.922 > 52 79 As 0.25000000000000 0.60088850954562 0.08333333333333 74.922 > 55 80 As 0.25000000000000 0.60088850954562 0.41666666666667 74.922 > 55 81 As 0.25000000000000 0.60088850954562 0.75000000000000 74.922 > 55 82 As 0.25000000000000 0.39911149045438 0.25000000000000 74.922 > 58 83 As 0.25000000000000 0.39911149045438 0.58333333333333 74.922 > 58 84 As 0.25000000000000 0.39911149045438 0.91666666666667 74.922 > 58 85 As 0.00000000000000 0.09785038675645 0.25615401581209 74.922 > 61 86 As 0.00000000000000 0.09785038675645 0.58948734914542 74.922 > 61 87 As 0.00000000000000 0.09785038675645 0.92282068247876 74.922 > 61 88 As 0.00000000000000 0.40214961324354 0.08948734914542 74.922 > 64 89 As 0.00000000000000 0.40214961324354 0.42282068247876 74.922 > 64 90 As 0.00000000000000 0.40214961324354 0.75615401581209 74.922 > 64 91 As 0.00000000000000 0.90214961324355 0.07717931752124 74.922 > 67 92 As 0.00000000000000 0.90214961324355 0.41051265085458 74.922 > 67 93 As 0.00000000000000 0.90214961324355 0.74384598418791 74.922 > 67 94 As 0.00000000000000 0.59785038675645 0.24384598418791 74.922 > 70 95 As 0.00000000000000 0.59785038675645 0.57717931752124 74.922 > 70 96 As 0.00000000000000 0.59785038675645 0.91051265085458 74.922 > 70 97 In 0.86819841473505 0.00000000000000 0.00000000000000 114.818 > 97 98 In 0.86819841473505 0.00000000000000 0.33333333333333 114.818 > 97 99 In 0.86819841473505 0.00000000000000 0.66666666666667 114.818 > 97 100 In 0.63180158526495 0.00000000000000 0.16666666666667 114.818 > 100 101 In 0.63180158526495 0.00000000000000 0.50000000000000 114.818 > 100 102 In 0.63180158526495 0.00000000000000 0.83333333333333 114.818 > 100 103 In 0.13180158526495 0.00000000000000 0.00000000000000 114.818 > 103 104 In 0.13180158526495 0.00000000000000 0.33333333333333 114.818 > 103 105 In 0.13180158526495 0.00000000000000 0.66666666666667 114.818 > 103 106 In 0.36819841473505 0.00000000000000 0.16666666666667 114.818 > 106 107 In 0.36819841473505 0.00000000000000 0.50000000000000 114.818 > 106 108 In 0.36819841473505 0.00000000000000 0.83333333333333 114.818 > 106 109 In 0.36819841473505 0.50000000000000 0.00000000000000 114.818 > 97 110 In 0.36819841473505 0.50000000000000 0.33333333333333 114.818 > 97 111 In 0.36819841473505 0.50000000000000 0.66666666666667 114.818 > 97 112 In 0.13180158526495 0.50000000000000 0.16666666666667 114.818 > 100 113 In 0.13180158526495 0.50000000000000 0.50000000000000 114.818 > 100 114 In 0.13180158526495 0.50000000000000 0.83333333333333 114.818 > 100 115 In 0.63180158526495 0.50000000000000 0.00000000000000 114.818 > 103 116 In 0.63180158526495 0.50000000000000 0.33333333333333 114.818 > 103 117 In 0.63180158526495 0.50000000000000 0.66666666666667 114.818 > 103 118 In 0.86819841473505 0.50000000000000 0.16666666666667 114.818 > 106 119 In 0.86819841473505 0.50000000000000 0.50000000000000 114.818 > 106 120 In 0.86819841473505 0.50000000000000 0.83333333333333 114.818 > 106 121 Li 0.61979041207209 0.00000000000000 0.00000000000000 6.941 > 121 122 Li 0.61979041207209 0.00000000000000 0.33333333333333 6.941 > 121 123 Li 0.61979041207209 0.00000000000000 0.66666666666667 6.941 > 121 124 Li 0.88020958792791 0.00000000000000 0.16666666666667 6.941 > 124 125 Li 0.88020958792791 0.00000000000000 0.50000000000000 6.941 > 124 126 Li 0.88020958792791 0.00000000000000 0.83333333333333 6.941 > 124 127 Li 0.38020958792791 0.00000000000000 0.00000000000000 6.941 > 127 128 Li 0.38020958792791 0.00000000000000 0.33333333333333 6.941 > 127 129 Li 0.38020958792791 0.00000000000000 0.66666666666667 6.941 > 127 130 Li 0.11979041207209 0.00000000000000 0.16666666666667 6.941 > 130 131 Li 0.11979041207209 0.00000000000000 0.50000000000000 6.941 > 130 132 Li 0.11979041207209 0.00000000000000 0.83333333333333 6.941 > 130 133 Li 0.11979041207209 0.50000000000000 0.00000000000000 6.941 > 121 134 Li 0.11979041207209 0.50000000000000 0.33333333333333 6.941 > 121 135 Li 0.11979041207209 0.50000000000000 0.66666666666667 6.941 > 121 136 Li 0.38020958792791 0.50000000000000 0.16666666666667 6.941 > 124 137 Li 0.38020958792791 0.50000000000000 0.50000000000000 6.941 > 124 138 Li 0.38020958792791 0.50000000000000 0.83333333333333 6.941 > 124 139 Li 0.88020958792791 0.50000000000000 0.00000000000000 6.941 > 127 140 Li 0.88020958792791 0.50000000000000 0.33333333333333 6.941 > 127 141 Li 0.88020958792791 0.50000000000000 0.66666666666667 6.941 > 127 142 Li 0.61979041207209 0.50000000000000 0.16666666666667 6.941 > 130 143 Li 0.61979041207209 0.50000000000000 0.50000000000000 6.941 > 130 144 Li 0.61979041207209 0.50000000000000 0.83333333333333 6.941 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2171885 0.0000000 0.0000000 0.0000000 6.6247036 0.0000000 0.0000000 0.0000000 12.1617899 -------------------------- Born effective charges -------------------------- 1 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 2 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 3 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 4 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 5 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 6 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 7 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 8 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 9 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 10 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 11 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 12 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 13 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 14 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 15 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 16 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 17 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 18 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 19 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 20 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 21 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 22 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 23 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 24 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 09:44:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:44:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.404321125000000 -7.793839674999998 0.000000000000000 b 6.404321125000000 7.793839674999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.357536549999996 Atomic positions (fractional): 1 K 0.57390968416422 0.92609031583578 0.75000000000000 39.098 2 K 0.92609031583578 0.57390968416422 0.25000000000000 39.098 3 K 0.42609031583578 0.07390968416422 0.25000000000000 39.098 4 K 0.07390968416422 0.42609031583578 0.75000000000000 39.098 5 K 0.67321352331315 0.32678647668685 0.77334634498043 39.098 6 K 0.82678647668685 0.17321352331315 0.27334634498043 39.098 7 K 0.32678647668685 0.67321352331315 0.22665365501957 39.098 8 K 0.17321352331315 0.82678647668685 0.72665365501957 39.098 9 As 0.35088850954562 0.14911149045438 0.75000000000000 74.922 10 As 0.14911149045438 0.35088850954562 0.25000000000000 74.922 11 As 0.64911149045438 0.85088850954562 0.25000000000000 74.922 12 As 0.85088850954562 0.64911149045438 0.75000000000000 74.922 13 As 0.90214961324355 0.09785038675646 0.76846204743627 74.922 14 As 0.59785038675645 0.40214961324354 0.26846204743627 74.922 15 As 0.09785038675646 0.90214961324354 0.23153795256372 74.922 16 As 0.40214961324355 0.59785038675645 0.73153795256372 74.922 17 In 0.86819841473505 0.86819841473505 0.00000000000000 114.818 18 In 0.63180158526495 0.63180158526495 0.50000000000000 114.818 19 In 0.13180158526495 0.13180158526495 0.00000000000000 114.818 20 In 0.36819841473505 0.36819841473505 0.50000000000000 114.818 21 Li 0.61979041207209 0.61979041207209 0.00000000000000 6.941 22 Li 0.88020958792791 0.88020958792791 0.50000000000000 6.941 23 Li 0.38020958792791 0.38020958792791 0.00000000000000 6.941 24 Li 0.11979041207209 0.11979041207209 0.50000000000000 6.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808642250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.587679349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.072609649999990 Atomic positions (fractional): 1 K 0.75000000000000 0.17609031583578 0.25000000000000 39.098 > 1 2 K 0.75000000000000 0.17609031583578 0.58333333333333 39.098 > 1 3 K 0.75000000000000 0.17609031583578 0.91666666666667 39.098 > 1 4 K 0.75000000000000 0.82390968416422 0.08333333333333 39.098 > 4 5 K 0.75000000000000 0.82390968416422 0.41666666666667 39.098 > 4 6 K 0.75000000000000 0.82390968416422 0.75000000000000 39.098 > 4 7 K 0.25000000000000 0.82390968416422 0.08333333333333 39.098 > 7 8 K 0.25000000000000 0.82390968416422 0.41666666666667 39.098 > 7 9 K 0.25000000000000 0.82390968416422 0.75000000000000 39.098 > 7 10 K 0.25000000000000 0.17609031583578 0.25000000000000 39.098 > 10 11 K 0.25000000000000 0.17609031583578 0.58333333333333 39.098 > 10 12 K 0.25000000000000 0.17609031583578 0.91666666666667 39.098 > 10 13 K 0.50000000000000 0.82678647668685 0.25778211499348 39.098 > 13 14 K 0.50000000000000 0.82678647668685 0.59111544832681 39.098 > 13 15 K 0.50000000000000 0.82678647668685 0.92444878166014 39.098 > 13 16 K 0.50000000000000 0.67321352331315 0.09111544832681 39.098 > 16 17 K 0.50000000000000 0.67321352331315 0.42444878166014 39.098 > 16 18 K 0.50000000000000 0.67321352331315 0.75778211499348 39.098 > 16 19 K 0.50000000000000 0.17321352331315 0.07555121833986 39.098 > 19 20 K 0.50000000000000 0.17321352331315 0.40888455167319 39.098 > 19 21 K 0.50000000000000 0.17321352331315 0.74221788500652 39.098 > 19 22 K 0.50000000000000 0.32678647668685 0.24221788500652 39.098 > 22 23 K 0.50000000000000 0.32678647668685 0.57555121833986 39.098 > 22 24 K 0.50000000000000 0.32678647668685 0.90888455167319 39.098 > 22 25 K 0.25000000000000 0.67609031583578 0.25000000000000 39.098 > 1 26 K 0.25000000000000 0.67609031583578 0.58333333333333 39.098 > 1 27 K 0.25000000000000 0.67609031583578 0.91666666666667 39.098 > 1 28 K 0.25000000000000 0.32390968416422 0.08333333333333 39.098 > 4 29 K 0.25000000000000 0.32390968416422 0.41666666666667 39.098 > 4 30 K 0.25000000000000 0.32390968416422 0.75000000000000 39.098 > 4 31 K 0.75000000000000 0.32390968416422 0.08333333333333 39.098 > 7 32 K 0.75000000000000 0.32390968416422 0.41666666666667 39.098 > 7 33 K 0.75000000000000 0.32390968416422 0.75000000000000 39.098 > 7 34 K 0.75000000000000 0.67609031583578 0.25000000000000 39.098 > 10 35 K 0.75000000000000 0.67609031583578 0.58333333333333 39.098 > 10 36 K 0.75000000000000 0.67609031583578 0.91666666666667 39.098 > 10 37 K 0.00000000000000 0.32678647668685 0.25778211499348 39.098 > 13 38 K 0.00000000000000 0.32678647668685 0.59111544832681 39.098 > 13 39 K 0.00000000000000 0.32678647668685 0.92444878166014 39.098 > 13 40 K 0.00000000000000 0.17321352331315 0.09111544832681 39.098 > 16 41 K 0.00000000000000 0.17321352331315 0.42444878166014 39.098 > 16 42 K 0.00000000000000 0.17321352331315 0.75778211499348 39.098 > 16 43 K 0.00000000000000 0.67321352331315 0.07555121833986 39.098 > 19 44 K 0.00000000000000 0.67321352331315 0.40888455167319 39.098 > 19 45 K 0.00000000000000 0.67321352331315 0.74221788500652 39.098 > 19 46 K 0.00000000000000 0.82678647668685 0.24221788500652 39.098 > 22 47 K 0.00000000000000 0.82678647668685 0.57555121833986 39.098 > 22 48 K 0.00000000000000 0.82678647668685 0.90888455167319 39.098 > 22 49 As 0.25000000000000 0.89911149045438 0.25000000000000 74.922 > 49 50 As 0.25000000000000 0.89911149045438 0.58333333333333 74.922 > 49 51 As 0.25000000000000 0.89911149045438 0.91666666666667 74.922 > 49 52 As 0.25000000000000 0.10088850954562 0.08333333333333 74.922 > 52 53 As 0.25000000000000 0.10088850954562 0.41666666666667 74.922 > 52 54 As 0.25000000000000 0.10088850954562 0.75000000000000 74.922 > 52 55 As 0.75000000000000 0.10088850954562 0.08333333333333 74.922 > 55 56 As 0.75000000000000 0.10088850954562 0.41666666666667 74.922 > 55 57 As 0.75000000000000 0.10088850954562 0.75000000000000 74.922 > 55 58 As 0.75000000000000 0.89911149045438 0.25000000000000 74.922 > 58 59 As 0.75000000000000 0.89911149045438 0.58333333333333 74.922 > 58 60 As 0.75000000000000 0.89911149045438 0.91666666666667 74.922 > 58 61 As 0.50000000000000 0.59785038675645 0.25615401581209 74.922 > 61 62 As 0.50000000000000 0.59785038675645 0.58948734914542 74.922 > 61 63 As 0.50000000000000 0.59785038675645 0.92282068247876 74.922 > 61 64 As 0.50000000000000 0.90214961324355 0.08948734914542 74.922 > 64 65 As 0.50000000000000 0.90214961324355 0.42282068247876 74.922 > 64 66 As 0.50000000000000 0.90214961324355 0.75615401581209 74.922 > 64 67 As 0.50000000000000 0.40214961324354 0.07717931752124 74.922 > 67 68 As 0.50000000000000 0.40214961324354 0.41051265085458 74.922 > 67 69 As 0.50000000000000 0.40214961324354 0.74384598418791 74.922 > 67 70 As 0.50000000000000 0.09785038675645 0.24384598418791 74.922 > 70 71 As 0.50000000000000 0.09785038675645 0.57717931752124 74.922 > 70 72 As 0.50000000000000 0.09785038675645 0.91051265085458 74.922 > 70 73 As 0.75000000000000 0.39911149045438 0.25000000000000 74.922 > 49 74 As 0.75000000000000 0.39911149045438 0.58333333333333 74.922 > 49 75 As 0.75000000000000 0.39911149045438 0.91666666666667 74.922 > 49 76 As 0.75000000000000 0.60088850954562 0.08333333333333 74.922 > 52 77 As 0.75000000000000 0.60088850954562 0.41666666666667 74.922 > 52 78 As 0.75000000000000 0.60088850954562 0.75000000000000 74.922 > 52 79 As 0.25000000000000 0.60088850954562 0.08333333333333 74.922 > 55 80 As 0.25000000000000 0.60088850954562 0.41666666666667 74.922 > 55 81 As 0.25000000000000 0.60088850954562 0.75000000000000 74.922 > 55 82 As 0.25000000000000 0.39911149045438 0.25000000000000 74.922 > 58 83 As 0.25000000000000 0.39911149045438 0.58333333333333 74.922 > 58 84 As 0.25000000000000 0.39911149045438 0.91666666666667 74.922 > 58 85 As 0.00000000000000 0.09785038675645 0.25615401581209 74.922 > 61 86 As 0.00000000000000 0.09785038675645 0.58948734914542 74.922 > 61 87 As 0.00000000000000 0.09785038675645 0.92282068247876 74.922 > 61 88 As 0.00000000000000 0.40214961324354 0.08948734914542 74.922 > 64 89 As 0.00000000000000 0.40214961324354 0.42282068247876 74.922 > 64 90 As 0.00000000000000 0.40214961324354 0.75615401581209 74.922 > 64 91 As 0.00000000000000 0.90214961324355 0.07717931752124 74.922 > 67 92 As 0.00000000000000 0.90214961324355 0.41051265085458 74.922 > 67 93 As 0.00000000000000 0.90214961324355 0.74384598418791 74.922 > 67 94 As 0.00000000000000 0.59785038675645 0.24384598418791 74.922 > 70 95 As 0.00000000000000 0.59785038675645 0.57717931752124 74.922 > 70 96 As 0.00000000000000 0.59785038675645 0.91051265085458 74.922 > 70 97 In 0.86819841473505 0.00000000000000 0.00000000000000 114.818 > 97 98 In 0.86819841473505 0.00000000000000 0.33333333333333 114.818 > 97 99 In 0.86819841473505 0.00000000000000 0.66666666666667 114.818 > 97 100 In 0.63180158526495 0.00000000000000 0.16666666666667 114.818 > 100 101 In 0.63180158526495 0.00000000000000 0.50000000000000 114.818 > 100 102 In 0.63180158526495 0.00000000000000 0.83333333333333 114.818 > 100 103 In 0.13180158526495 0.00000000000000 0.00000000000000 114.818 > 103 104 In 0.13180158526495 0.00000000000000 0.33333333333333 114.818 > 103 105 In 0.13180158526495 0.00000000000000 0.66666666666667 114.818 > 103 106 In 0.36819841473505 0.00000000000000 0.16666666666667 114.818 > 106 107 In 0.36819841473505 0.00000000000000 0.50000000000000 114.818 > 106 108 In 0.36819841473505 0.00000000000000 0.83333333333333 114.818 > 106 109 In 0.36819841473505 0.50000000000000 0.00000000000000 114.818 > 97 110 In 0.36819841473505 0.50000000000000 0.33333333333333 114.818 > 97 111 In 0.36819841473505 0.50000000000000 0.66666666666667 114.818 > 97 112 In 0.13180158526495 0.50000000000000 0.16666666666667 114.818 > 100 113 In 0.13180158526495 0.50000000000000 0.50000000000000 114.818 > 100 114 In 0.13180158526495 0.50000000000000 0.83333333333333 114.818 > 100 115 In 0.63180158526495 0.50000000000000 0.00000000000000 114.818 > 103 116 In 0.63180158526495 0.50000000000000 0.33333333333333 114.818 > 103 117 In 0.63180158526495 0.50000000000000 0.66666666666667 114.818 > 103 118 In 0.86819841473505 0.50000000000000 0.16666666666667 114.818 > 106 119 In 0.86819841473505 0.50000000000000 0.50000000000000 114.818 > 106 120 In 0.86819841473505 0.50000000000000 0.83333333333333 114.818 > 106 121 Li 0.61979041207209 0.00000000000000 0.00000000000000 6.941 > 121 122 Li 0.61979041207209 0.00000000000000 0.33333333333333 6.941 > 121 123 Li 0.61979041207209 0.00000000000000 0.66666666666667 6.941 > 121 124 Li 0.88020958792791 0.00000000000000 0.16666666666667 6.941 > 124 125 Li 0.88020958792791 0.00000000000000 0.50000000000000 6.941 > 124 126 Li 0.88020958792791 0.00000000000000 0.83333333333333 6.941 > 124 127 Li 0.38020958792791 0.00000000000000 0.00000000000000 6.941 > 127 128 Li 0.38020958792791 0.00000000000000 0.33333333333333 6.941 > 127 129 Li 0.38020958792791 0.00000000000000 0.66666666666667 6.941 > 127 130 Li 0.11979041207209 0.00000000000000 0.16666666666667 6.941 > 130 131 Li 0.11979041207209 0.00000000000000 0.50000000000000 6.941 > 130 132 Li 0.11979041207209 0.00000000000000 0.83333333333333 6.941 > 130 133 Li 0.11979041207209 0.50000000000000 0.00000000000000 6.941 > 121 134 Li 0.11979041207209 0.50000000000000 0.33333333333333 6.941 > 121 135 Li 0.11979041207209 0.50000000000000 0.66666666666667 6.941 > 121 136 Li 0.38020958792791 0.50000000000000 0.16666666666667 6.941 > 124 137 Li 0.38020958792791 0.50000000000000 0.50000000000000 6.941 > 124 138 Li 0.38020958792791 0.50000000000000 0.83333333333333 6.941 > 124 139 Li 0.88020958792791 0.50000000000000 0.00000000000000 6.941 > 127 140 Li 0.88020958792791 0.50000000000000 0.33333333333333 6.941 > 127 141 Li 0.88020958792791 0.50000000000000 0.66666666666667 6.941 > 127 142 Li 0.61979041207209 0.50000000000000 0.16666666666667 6.941 > 130 143 Li 0.61979041207209 0.50000000000000 0.50000000000000 6.941 > 130 144 Li 0.61979041207209 0.50000000000000 0.83333333333333 6.941 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2171885 0.0000000 0.0000000 0.0000000 6.6247036 0.0000000 0.0000000 0.0000000 12.1617899 -------------------------- Born effective charges -------------------------- 1 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 2 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 3 K 1.0625212 0.0000000 -0.0660092 0.0000000 1.4103332 0.0000000 0.3775332 0.0000000 1.0284955 4 K 1.0625212 0.0000000 0.0660092 0.0000000 1.4103332 0.0000000 -0.3775332 0.0000000 1.0284955 5 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 6 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 7 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 0.0141502 0.0000000 -0.1758408 1.0122605 8 K 1.0171592 0.0000000 0.0000000 0.0000000 1.3571424 -0.0141502 0.0000000 0.1758408 1.0122605 9 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 10 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 11 As -2.8329427 0.0000000 0.5428255 0.0000000 -1.9804737 0.0000000 0.4234418 0.0000000 -2.9438446 12 As -2.8329427 0.0000000 -0.5428255 0.0000000 -1.9804737 0.0000000 -0.4234418 0.0000000 -2.9438446 13 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 14 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 15 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 0.4152053 0.0000000 0.0983441 -2.4367539 16 As -3.1976457 0.0000000 0.0000000 0.0000000 -1.8341693 -0.4152053 0.0000000 -0.0983441 -2.4367539 17 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 18 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 19 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 0.0505170 0.0000000 1.0229388 2.1114114 20 In 3.0960436 0.0000000 0.0000000 0.0000000 0.8721347 -0.0505170 0.0000000 -1.0229388 2.1114114 21 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 22 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 23 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 -0.0367234 0.0000000 -0.3036046 1.2284312 24 Li 0.8548643 0.0000000 0.0000000 0.0000000 0.1750327 0.0367234 0.0000000 0.3036046 1.2284312 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 8 ] 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: 0.48, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 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 1.670 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.320 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 11.033 -16.345 0.000) 19.720 0.464 ( 20.837 -10.399 0.000) 23.288 0.715 ( 31.608 -14.551 0.000) 34.797 1.415 ( -14.190 5.380 0.000) 15.175 1.673 ( -14.980 4.700 0.000) 15.700 1.829 ( -10.917 -4.164 0.000) 11.684 1.931 ( 11.899 0.281 0.000) 11.903 2.151 ( 8.463 3.851 0.000) 9.298 2.215 ( 8.413 -3.986 0.000) 9.310 2.328 ( -0.691 1.084 0.000) 1.286 2.351 ( -2.642 -2.723 0.000) 3.794 2.481 ( 4.089 -0.051 0.000) 4.089 2.537 ( -4.197 -3.172 0.000) 5.260 2.561 ( 3.997 2.388 0.000) 4.656 2.631 ( -0.903 -0.134 0.000) 0.913 2.635 ( 0.498 2.315 0.000) 2.368 2.685 ( 2.312 -0.383 0.000) 2.343 2.764 ( -0.332 4.242 0.000) 4.255 2.854 ( -2.219 -3.414 0.000) 4.072 2.882 ( 0.514 -1.486 0.000) 1.573 2.897 ( -4.841 7.877 0.000) 9.246 2.979 ( -5.095 -0.680 0.000) 5.140 3.032 ( -0.725 3.648 0.000) 3.720 3.052 ( -1.537 2.759 0.000) 3.158 3.126 ( 1.924 0.932 0.000) 2.138 3.155 ( -4.896 -6.671 0.000) 8.275 3.158 ( -2.186 -0.931 0.000) 2.376 3.246 ( 0.687 -5.141 0.000) 5.187 3.257 ( -1.582 -0.909 0.000) 1.824 3.389 ( 0.864 -5.203 0.000) 5.274 3.401 ( -0.547 1.191 0.000) 1.310 3.456 ( 6.484 2.338 0.000) 6.893 3.494 ( -1.757 1.803 0.000) 2.518 3.525 ( -3.065 -0.108 0.000) 3.066 3.585 ( -4.310 -4.076 0.000) 5.932 3.638 ( 1.617 -0.175 0.000) 1.626 3.667 ( -2.182 -2.947 0.000) 3.667 3.736 ( -0.770 -0.120 0.000) 0.780 3.738 ( 4.101 0.449 0.000) 4.126 3.801 ( -1.248 0.790 0.000) 1.477 3.849 ( 1.872 -2.385 0.000) 3.032 3.923 ( 1.946 -0.294 0.000) 1.968 3.983 ( -0.754 -2.195 0.000) 2.321 4.065 ( -1.942 2.315 0.000) 3.022 4.653 ( -2.220 -2.680 0.000) 3.480 4.662 ( 1.211 3.031 0.000) 3.264 4.692 ( 0.022 0.718 0.000) 0.719 4.711 ( -0.298 0.085 0.000) 0.310 4.785 ( -1.222 -2.831 0.000) 3.083 4.787 ( 4.079 4.542 0.000) 6.105 5.002 ( -1.824 -2.130 0.000) 2.804 5.063 ( -0.624 1.028 0.000) 1.203 5.225 ( 3.454 0.458 0.000) 3.484 5.402 ( 0.250 3.120 0.000) 3.130 5.407 ( 0.523 0.349 0.000) 0.629 5.441 ( 0.773 2.697 0.000) 2.805 5.533 ( 1.362 1.591 0.000) 2.095 5.555 ( -0.655 -0.814 0.000) 1.045 5.677 ( 1.319 -0.149 0.000) 1.327 5.703 ( -1.802 -3.030 0.000) 3.525 7.782 ( 9.744 7.331 0.000) 12.194 7.953 ( 1.625 -0.034 0.000) 1.625 8.011 ( -4.161 -1.541 0.000) 4.437 8.174 ( -7.788 0.083 0.000) 7.789 8.452 ( 8.129 -0.037 0.000) 8.129 8.474 ( 1.305 -0.051 0.000) 1.306 8.764 ( -0.860 0.955 0.000) 1.285 8.929 ( 2.508 0.801 0.000) 2.633 8.994 ( -4.893 -0.310 0.000) 4.903 9.056 ( -2.627 -0.161 0.000) 2.632 9.266 ( 2.476 -1.030 0.000) 2.682 9.465 ( -1.821 0.799 0.000) 1.988 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 11.428 -14.092 0.000) 18.143 0.911 ( 19.538 -9.602 0.000) 21.770 1.106 ( -12.084 10.429 0.000) 15.962 1.310 ( 12.972 -1.676 0.000) 13.080 1.333 ( -4.717 3.002 0.000) 5.592 1.673 ( -17.754 -4.498 0.000) 18.315 2.104 ( 10.472 1.190 0.000) 10.540 2.202 ( 0.427 1.567 0.000) 1.624 2.289 ( 1.487 3.194 0.000) 3.523 2.320 ( -5.614 -3.610 0.000) 6.675 2.389 ( 5.830 -4.190 0.000) 7.179 2.493 ( -4.149 -0.989 0.000) 4.265 2.599 ( 6.891 -1.891 0.000) 7.146 2.606 ( 5.933 2.781 0.000) 6.552 2.608 ( 1.205 1.112 0.000) 1.639 2.631 ( 0.257 0.012 0.000) 0.258 2.696 ( -1.950 2.305 0.000) 3.019 2.703 ( -6.371 3.712 0.000) 7.374 2.705 ( 0.286 1.579 0.000) 1.604 2.779 ( -10.877 2.961 0.000) 11.273 2.905 ( -1.478 -5.348 0.000) 5.549 2.926 ( 1.552 1.028 0.000) 1.862 2.986 ( -0.149 2.490 0.000) 2.494 2.995 ( -1.431 1.749 0.000) 2.259 3.118 ( 1.891 0.687 0.000) 2.012 3.144 ( -3.759 -2.666 0.000) 4.609 3.213 ( 2.779 -0.883 0.000) 2.916 3.245 ( -2.038 -1.413 0.000) 2.480 3.326 ( -0.906 -6.659 0.000) 6.720 3.391 ( 0.446 5.259 0.000) 5.278 3.410 ( 2.093 -0.985 0.000) 2.313 3.459 ( -1.282 1.026 0.000) 1.642 3.511 ( -2.333 -3.028 0.000) 3.823 3.511 ( 3.211 2.616 0.000) 4.142 3.616 ( 2.147 -3.883 0.000) 4.437 3.661 ( -0.255 -0.639 0.000) 0.688 3.691 ( 0.497 -3.111 0.000) 3.151 3.730 ( 0.521 1.016 0.000) 1.142 3.759 ( -1.997 0.891 0.000) 2.186 3.775 ( 1.242 2.729 0.000) 2.998 3.922 ( 2.674 -2.219 0.000) 3.475 3.922 ( 1.308 1.274 0.000) 1.826 3.973 ( -2.885 -1.072 0.000) 3.078 4.004 ( -1.570 2.728 0.000) 3.147 4.654 ( -2.681 -3.423 0.000) 4.348 4.654 ( 2.490 2.973 0.000) 3.878 4.688 ( 0.562 0.387 0.000) 0.682 4.699 ( -0.890 0.064 0.000) 0.892 4.792 ( 2.553 2.813 0.000) 3.798 4.793 ( -1.988 -2.547 0.000) 3.231 5.008 ( -0.443 -1.844 0.000) 1.897 5.034 ( -0.584 1.733 0.000) 1.829 5.289 ( 5.038 0.502 0.000) 5.063 5.357 ( -3.261 0.529 0.000) 3.303 5.408 ( 0.685 0.789 0.000) 1.044 5.416 ( -1.584 -0.448 0.000) 1.646 5.539 ( 1.792 1.287 0.000) 2.206 5.551 ( -1.280 -0.818 0.000) 1.519 5.700 ( 3.600 2.876 0.000) 4.608 5.710 ( -3.144 -3.821 0.000) 4.948 7.858 ( 8.786 3.780 0.000) 9.565 7.946 ( -7.349 -2.624 0.000) 7.804 7.993 ( 3.521 -0.116 0.000) 3.523 8.067 ( -5.681 0.157 0.000) 5.683 8.505 ( 2.112 -0.303 0.000) 2.134 8.527 ( 0.915 0.201 0.000) 0.937 8.783 ( 5.817 0.902 0.000) 5.886 8.894 ( -7.909 -0.293 0.000) 7.914 8.964 ( 3.104 0.598 0.000) 3.161 9.010 ( -3.159 0.020 0.000) 3.159 9.334 ( 3.686 -1.590 0.000) 4.014 9.410 ( -3.277 1.443 0.000) 3.581 ======================= Grid point 6 (4/45) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 19.791 -0.000 0.000) 19.791 0.763 ( 22.986 -0.000 0.000) 22.986 1.201 ( 35.737 -0.000 0.000) 35.737 1.320 ( -3.882 0.000 0.000) 3.882 1.452 ( -17.129 0.000 0.000) 17.129 1.540 ( -17.738 0.000 0.000) 17.738 2.131 ( 9.601 -0.000 0.000) 9.601 2.222 ( -4.148 0.000 0.000) 4.148 2.269 ( -5.672 0.000 0.000) 5.672 2.305 ( 6.727 -0.000 0.000) 6.727 2.351 ( 4.335 -0.000 0.000) 4.335 2.428 ( -5.360 0.000 0.000) 5.360 2.575 ( 4.646 -0.000 0.000) 4.646 2.610 ( -0.970 0.000 0.000) 0.970 2.647 ( 4.430 -0.000 0.000) 4.430 2.667 ( 2.527 -0.000 0.000) 2.527 2.694 ( 1.517 -0.000 0.000) 1.517 2.788 ( -5.324 0.000 0.000) 5.324 2.798 ( -1.136 0.000 0.000) 1.136 2.855 ( -5.245 0.000 0.000) 5.245 2.858 ( -10.954 0.000 0.000) 10.954 2.874 ( 1.869 -0.000 0.000) 1.869 2.961 ( -5.414 0.000 0.000) 5.414 3.053 ( -3.522 0.000 0.000) 3.522 3.130 ( 3.281 -0.000 0.000) 3.281 3.171 ( 3.056 -0.000 0.000) 3.056 3.185 ( 2.131 -0.000 0.000) 2.131 3.220 ( -0.150 0.000 0.000) 0.150 3.224 ( 3.385 -0.000 0.000) 3.385 3.379 ( 1.512 -0.000 0.000) 1.512 3.411 ( 1.343 -0.000 0.000) 1.343 3.465 ( -3.736 0.000 0.000) 3.736 3.475 ( -1.139 0.000 0.000) 1.139 3.531 ( 2.253 -0.000 0.000) 2.253 3.596 ( -0.944 0.000 0.000) 0.944 3.647 ( 6.777 -0.000 0.000) 6.777 3.667 ( 2.685 -0.000 0.000) 2.685 3.732 ( -0.171 0.000 0.000) 0.171 3.783 ( -2.348 0.000 0.000) 2.348 3.817 ( 2.640 -0.000 0.000) 2.640 3.844 ( 0.569 -0.000 0.000) 0.569 3.949 ( 0.383 -0.000 0.000) 0.383 3.965 ( -1.277 0.000 0.000) 1.277 4.039 ( -2.634 0.000 0.000) 2.634 4.600 ( -1.792 0.000 0.000) 1.792 4.687 ( -0.474 0.000 0.000) 0.474 4.692 ( -0.346 0.000 0.000) 0.346 4.725 ( 0.620 -0.000 0.000) 0.620 4.745 ( -0.097 0.000 0.000) 0.097 4.857 ( 2.389 -0.000 0.000) 2.389 4.964 ( -1.189 0.000 0.000) 1.189 5.057 ( -1.014 0.000 0.000) 1.014 5.298 ( 5.058 -0.000 0.000) 5.058 5.380 ( -6.579 0.000 0.000) 6.579 5.399 ( -1.256 0.000 0.000) 1.256 5.418 ( 0.560 -0.000 0.000) 0.560 5.536 ( -0.706 0.000 0.000) 0.706 5.577 ( 2.483 -0.000 0.000) 2.483 5.635 ( -3.901 0.000 0.000) 3.901 5.745 ( 4.136 -0.000 0.000) 4.136 7.909 ( -7.461 0.000 0.000) 7.461 7.926 ( 6.108 -0.000 0.000) 6.108 7.991 ( 3.446 -0.000 0.000) 3.446 8.069 ( -5.703 0.000 0.000) 5.703 8.500 ( 1.924 -0.000 0.000) 1.924 8.530 ( 1.264 -0.000 0.000) 1.264 8.796 ( 4.930 -0.000 0.000) 4.930 8.888 ( -8.106 0.000 0.000) 8.106 8.973 ( 2.433 -0.000 0.000) 2.433 9.010 ( -3.530 0.000 0.000) 3.530 9.310 ( 3.809 -0.000 0.000) 3.809 9.432 ( -3.111 0.000 0.000) 3.111 ======================= Grid point 7 (5/45) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 20.151 -4.633 0.000) 20.677 1.116 ( 4.940 5.071 0.000) 7.079 1.146 ( -16.593 6.061 0.000) 17.665 1.153 ( 5.536 3.219 0.000) 6.404 1.392 ( -6.533 -3.022 0.000) 7.198 1.717 ( 27.421 -0.077 0.000) 27.421 2.085 ( -12.071 -0.298 0.000) 12.075 2.142 ( -9.141 -1.929 0.000) 9.342 2.256 ( 4.405 0.185 0.000) 4.409 2.375 ( -4.547 -3.268 0.000) 5.599 2.420 ( 6.054 2.918 0.000) 6.721 2.425 ( 5.542 -3.054 0.000) 6.328 2.584 ( -2.245 -0.734 0.000) 2.361 2.594 ( -7.182 0.652 0.000) 7.211 2.624 ( -7.050 1.955 0.000) 7.316 2.644 ( -6.298 -0.257 0.000) 6.303 2.679 ( 0.273 1.397 0.000) 1.423 2.724 ( 1.259 2.215 0.000) 2.548 2.744 ( -0.592 3.534 0.000) 3.583 2.766 ( 7.382 0.599 0.000) 7.406 2.844 ( -0.185 -2.317 0.000) 2.325 2.912 ( -2.586 -3.222 0.000) 4.131 2.939 ( 3.250 -1.620 0.000) 3.631 3.017 ( -0.208 0.954 0.000) 0.976 3.180 ( -0.493 -1.133 0.000) 1.235 3.198 ( 3.003 -2.081 0.000) 3.653 3.219 ( 3.019 5.977 0.000) 6.696 3.224 ( 3.732 -0.020 0.000) 3.732 3.292 ( 2.995 -0.141 0.000) 2.999 3.401 ( -1.474 -1.535 0.000) 2.128 3.417 ( -1.823 -1.268 0.000) 2.221 3.457 ( 1.819 -1.377 0.000) 2.281 3.482 ( 0.283 1.208 0.000) 1.241 3.570 ( 2.314 -1.810 0.000) 2.937 3.632 ( 3.195 -1.365 0.000) 3.474 3.644 ( -0.659 4.914 0.000) 4.958 3.718 ( 3.216 -0.143 0.000) 3.220 3.737 ( -1.242 -0.411 0.000) 1.308 3.755 ( 0.726 1.267 0.000) 1.460 3.807 ( -1.575 2.571 0.000) 3.015 3.889 ( 0.072 -5.271 0.000) 5.272 3.922 ( -2.924 0.265 0.000) 2.936 3.933 ( -1.566 -0.077 0.000) 1.568 4.004 ( -1.065 0.624 0.000) 1.234 4.593 ( -0.780 -1.262 0.000) 1.483 4.664 ( -2.626 -0.763 0.000) 2.734 4.690 ( -0.043 -0.483 0.000) 0.485 4.724 ( 0.583 0.800 0.000) 0.990 4.767 ( 2.183 0.721 0.000) 2.299 4.873 ( 2.567 3.255 0.000) 4.145 4.973 ( 0.002 -2.732 0.000) 2.732 5.037 ( -0.828 0.465 0.000) 0.949 5.282 ( -5.667 -0.044 0.000) 5.667 5.361 ( 2.128 0.450 0.000) 2.175 5.385 ( -1.091 -0.715 0.000) 1.304 5.422 ( 0.276 0.139 0.000) 0.309 5.522 ( -1.392 -0.239 0.000) 1.412 5.567 ( -1.629 0.429 0.000) 1.684 5.632 ( 0.676 -1.882 0.000) 2.000 5.790 ( 3.128 1.860 0.000) 3.640 7.786 ( -9.261 -1.514 0.000) 9.384 7.996 ( -3.619 0.064 0.000) 3.619 8.013 ( 6.564 1.857 0.000) 6.822 8.063 ( 5.631 -0.123 0.000) 5.633 8.511 ( -2.374 0.161 0.000) 2.380 8.522 ( -0.321 -0.179 0.000) 0.368 8.761 ( -7.170 -0.576 0.000) 7.193 8.898 ( 6.875 0.036 0.000) 6.875 8.950 ( -4.188 -0.348 0.000) 4.202 9.010 ( 2.556 0.014 0.000) 2.556 9.372 ( -3.508 0.994 0.000) 3.646 9.376 ( 3.574 -0.874 0.000) 3.680 ======================= Grid point 8 (6/45) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -12.158 13.057 0.000) 17.841 0.791 ( -12.817 11.910 0.000) 17.497 1.211 ( -4.422 18.275 0.000) 18.803 1.269 ( 19.523 -4.514 0.000) 20.038 1.507 ( 16.678 -6.249 0.000) 17.810 1.855 ( -14.694 -0.693 0.000) 14.711 2.016 ( -12.097 -5.100 0.000) 13.128 2.023 ( 13.267 4.947 0.000) 14.159 2.298 ( 0.338 -0.965 0.000) 1.022 2.327 ( -5.280 2.193 0.000) 5.717 2.444 ( -0.349 0.166 0.000) 0.386 2.449 ( -5.273 -2.723 0.000) 5.934 2.488 ( -1.518 2.551 0.000) 2.969 2.543 ( 2.992 -1.647 0.000) 3.416 2.618 ( 0.170 -1.619 0.000) 1.628 2.640 ( -0.624 0.734 0.000) 0.963 2.676 ( 0.342 -2.108 0.000) 2.135 2.695 ( -1.587 -0.646 0.000) 1.714 2.718 ( -0.192 -1.738 0.000) 1.749 2.863 ( -0.531 -2.782 0.000) 2.832 2.903 ( 6.921 -2.085 0.000) 7.228 2.983 ( 0.312 2.265 0.000) 2.286 2.991 ( 7.055 -2.912 0.000) 7.633 2.996 ( 2.032 1.921 0.000) 2.796 3.162 ( -1.679 2.590 0.000) 3.087 3.192 ( 2.144 3.033 0.000) 3.714 3.263 ( 0.525 -0.356 0.000) 0.634 3.299 ( 6.811 2.101 0.000) 7.127 3.332 ( 1.073 -4.689 0.000) 4.810 3.384 ( -4.673 1.505 0.000) 4.910 3.397 ( -1.431 3.429 0.000) 3.716 3.429 ( -1.337 -3.940 0.000) 4.161 3.496 ( 1.740 1.043 0.000) 2.029 3.569 ( -2.988 1.687 0.000) 3.431 3.598 ( -0.812 -0.407 0.000) 0.909 3.680 ( 2.309 4.198 0.000) 4.791 3.717 ( -1.625 1.810 0.000) 2.433 3.738 ( 3.278 -0.189 0.000) 3.283 3.775 ( 2.613 0.163 0.000) 2.618 3.790 ( 3.245 0.981 0.000) 3.390 3.894 ( -2.508 0.879 0.000) 2.658 3.896 ( 0.491 -1.802 0.000) 1.867 3.967 ( -0.055 -5.107 0.000) 5.107 3.995 ( -1.099 -1.090 0.000) 1.547 4.593 ( -1.234 -1.321 0.000) 1.808 4.635 ( -3.326 -1.855 0.000) 3.808 4.704 ( 0.467 -0.839 0.000) 0.960 4.711 ( -1.534 -0.037 0.000) 1.535 4.789 ( 3.869 3.845 0.000) 5.455 4.864 ( 1.696 3.258 0.000) 3.673 5.017 ( 0.900 -2.359 0.000) 2.525 5.029 ( 0.532 0.088 0.000) 0.539 5.209 ( -3.852 -0.602 0.000) 3.899 5.332 ( -5.851 -1.038 0.000) 5.943 5.385 ( -0.509 -1.166 0.000) 1.272 5.424 ( -0.353 -0.209 0.000) 0.410 5.503 ( -1.234 -0.423 0.000) 1.305 5.560 ( 0.463 0.035 0.000) 0.464 5.669 ( 2.095 -0.660 0.000) 2.196 5.795 ( 1.683 3.201 0.000) 3.617 7.664 ( -9.069 -2.052 0.000) 9.298 7.954 ( -1.709 0.048 0.000) 1.709 8.072 ( 4.170 2.576 0.000) 4.902 8.170 ( 7.871 -0.166 0.000) 7.872 8.453 ( -8.172 0.054 0.000) 8.172 8.475 ( -1.650 0.054 0.000) 1.651 8.727 ( 0.516 -1.594 0.000) 1.676 8.898 ( -3.437 -1.261 0.000) 3.661 8.985 ( 3.347 -0.734 0.000) 3.426 9.056 ( 3.123 -0.105 0.000) 3.125 9.306 ( -2.427 1.669 0.000) 2.945 9.435 ( 2.061 -1.245 0.000) 2.408 ======================= Grid point 9 (7/45) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 16.726 0.000) 16.726 0.483 ( 0.000 17.141 0.000) 17.141 0.830 ( 0.000 30.296 0.000) 30.296 1.604 ( -0.000 -4.584 0.000) 4.584 1.628 ( -0.000 -2.442 0.000) 2.442 1.769 ( -0.000 -5.476 0.000) 5.476 1.954 ( -0.000 -7.796 0.000) 7.796 2.092 ( 0.000 6.767 0.000) 6.767 2.165 ( 0.000 6.348 0.000) 6.348 2.314 ( -0.000 -1.439 0.000) 1.439 2.425 ( 0.000 5.462 0.000) 5.462 2.447 ( -0.000 -1.517 0.000) 1.517 2.478 ( -0.000 -4.936 0.000) 4.936 2.574 ( -0.000 -2.054 0.000) 2.054 2.636 ( -0.000 -0.552 0.000) 0.552 2.641 ( 0.000 1.152 0.000) 1.152 2.647 ( 0.000 2.816 0.000) 2.816 2.713 ( -0.000 -3.628 0.000) 3.628 2.815 ( -0.000 -9.261 0.000) 9.261 2.881 ( -0.000 -0.772 0.000) 0.772 2.929 ( 0.000 4.730 0.000) 4.730 2.987 ( -0.000 -3.263 0.000) 3.263 3.020 ( -0.000 -2.583 0.000) 2.583 3.073 ( 0.000 4.215 0.000) 4.215 3.116 ( 0.000 1.413 0.000) 1.413 3.225 ( 0.000 1.978 0.000) 1.978 3.260 ( 0.000 0.138 0.000) 0.138 3.261 ( 0.000 0.761 0.000) 0.761 3.322 ( 0.000 5.064 0.000) 5.064 3.371 ( 0.000 0.035 0.000) 0.035 3.388 ( -0.000 -0.755 0.000) 0.755 3.468 ( -0.000 -1.736 0.000) 1.736 3.475 ( 0.000 2.284 0.000) 2.284 3.537 ( -0.000 -1.936 0.000) 1.936 3.589 ( -0.000 -0.333 0.000) 0.333 3.671 ( -0.000 -1.062 0.000) 1.062 3.674 ( 0.000 2.320 0.000) 2.320 3.778 ( 0.000 2.374 0.000) 2.374 3.794 ( -0.000 -1.668 0.000) 1.668 3.848 ( 0.000 2.009 0.000) 2.009 3.885 ( 0.000 1.122 0.000) 1.122 3.919 ( 0.000 0.582 0.000) 0.582 4.008 ( -0.000 -6.508 0.000) 6.508 4.033 ( -0.000 -4.771 0.000) 4.771 4.599 ( -0.000 -0.349 0.000) 0.349 4.607 ( -0.000 -2.984 0.000) 2.984 4.697 ( -0.000 -0.159 0.000) 0.159 4.715 ( -0.000 -0.092 0.000) 0.092 4.761 ( 0.000 5.953 0.000) 5.953 4.837 ( 0.000 3.279 0.000) 3.279 5.051 ( -0.000 -1.676 0.000) 1.676 5.053 ( -0.000 -0.886 0.000) 0.886 5.187 ( -0.000 -0.870 0.000) 0.870 5.246 ( 0.000 0.240 0.000) 0.240 5.395 ( -0.000 -0.855 0.000) 0.855 5.422 ( -0.000 -0.150 0.000) 0.150 5.503 ( -0.000 -1.198 0.000) 1.198 5.560 ( 0.000 0.475 0.000) 0.475 5.705 ( -0.000 -0.857 0.000) 0.857 5.762 ( 0.000 3.762 0.000) 3.762 7.579 ( 0.000 0.067 0.000) 0.067 7.940 ( 0.000 0.021 0.000) 0.021 8.071 ( 0.000 2.549 0.000) 2.549 8.300 ( 0.000 0.025 0.000) 0.025 8.318 ( -0.000 -0.141 0.000) 0.141 8.463 ( -0.000 -0.058 0.000) 0.058 8.762 ( -0.000 -1.589 0.000) 1.589 8.887 ( -0.000 -1.645 0.000) 1.645 9.023 ( -0.000 -1.118 0.000) 1.118 9.090 ( -0.000 -0.307 0.000) 0.307 9.264 ( 0.000 1.677 0.000) 1.677 9.467 ( -0.000 -1.179 0.000) 1.179 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -10.858 0.000 0.000) 10.858 0.976 ( -14.585 0.000 0.000) 14.585 1.210 ( 21.850 -0.000 0.000) 21.850 1.395 ( 16.887 -0.000 0.000) 16.887 1.487 ( 10.756 -0.000 0.000) 10.756 1.847 ( -17.424 0.000 0.000) 17.424 1.944 ( -13.395 0.000 0.000) 13.395 2.092 ( 17.953 -0.000 0.000) 17.953 2.290 ( -1.995 0.000 0.000) 1.995 2.299 ( -2.285 0.000 0.000) 2.285 2.421 ( -9.291 0.000 0.000) 9.291 2.501 ( 6.181 -0.000 0.000) 6.181 2.509 ( -7.488 0.000 0.000) 7.488 2.536 ( 5.744 -0.000 0.000) 5.744 2.551 ( -1.251 0.000 0.000) 1.251 2.614 ( 0.312 -0.000 0.000) 0.312 2.667 ( -3.004 0.000 0.000) 3.004 2.724 ( -2.741 0.000 0.000) 2.741 2.747 ( -5.104 0.000 0.000) 5.104 2.787 ( 1.960 -0.000 0.000) 1.960 2.884 ( 7.394 -0.000 0.000) 7.394 2.940 ( 5.530 -0.000 0.000) 5.530 2.996 ( 3.743 -0.000 0.000) 3.743 3.026 ( 1.337 -0.000 0.000) 1.337 3.156 ( -0.579 0.000 0.000) 0.579 3.236 ( 3.414 -0.000 0.000) 3.414 3.270 ( 2.715 -0.000 0.000) 2.715 3.323 ( -0.557 0.000 0.000) 0.557 3.344 ( -1.729 0.000 0.000) 1.729 3.356 ( 3.852 -0.000 0.000) 3.852 3.363 ( -2.598 0.000 0.000) 2.598 3.418 ( -9.423 0.000 0.000) 9.423 3.512 ( 4.979 -0.000 0.000) 4.979 3.581 ( 0.878 -0.000 0.000) 0.878 3.657 ( 0.152 -0.000 0.000) 0.152 3.712 ( 5.186 -0.000 0.000) 5.186 3.723 ( -0.372 0.000 0.000) 0.372 3.756 ( -0.235 0.000 0.000) 0.235 3.810 ( 1.967 -0.000 0.000) 1.967 3.823 ( -1.404 0.000 0.000) 1.404 3.825 ( 3.557 -0.000 0.000) 3.557 3.876 ( -2.466 0.000 0.000) 2.466 3.898 ( -1.644 0.000 0.000) 1.644 3.976 ( -2.994 0.000 0.000) 2.994 4.589 ( 0.390 -0.000 0.000) 0.390 4.613 ( -2.608 0.000 0.000) 2.608 4.682 ( -0.190 0.000 0.000) 0.190 4.709 ( -1.756 0.000 0.000) 1.756 4.847 ( 5.293 -0.000 0.000) 5.293 4.940 ( -0.252 0.000 0.000) 0.252 4.954 ( 3.084 -0.000 0.000) 3.084 5.026 ( -0.697 0.000 0.000) 0.697 5.201 ( -4.150 0.000 0.000) 4.150 5.323 ( -6.258 0.000 0.000) 6.258 5.366 ( -0.636 0.000 0.000) 0.636 5.421 ( -0.278 0.000 0.000) 0.278 5.501 ( -1.070 0.000 0.000) 1.070 5.562 ( 1.807 -0.000 0.000) 1.807 5.657 ( 1.907 -0.000 0.000) 1.907 5.840 ( 1.664 -0.000 0.000) 1.664 7.642 ( -7.171 0.000 0.000) 7.171 7.955 ( -1.754 0.000 0.000) 1.754 8.110 ( 4.098 -0.000 0.000) 4.098 8.168 ( 7.928 -0.000 0.000) 7.928 8.454 ( -8.190 0.000 0.000) 8.190 8.476 ( -1.842 0.000 0.000) 1.842 8.703 ( 0.315 -0.000 0.000) 0.315 8.880 ( -4.022 0.000 0.000) 4.022 8.973 ( 2.610 -0.000 0.000) 2.610 9.055 ( 3.038 -0.000 0.000) 3.038 9.331 ( -2.401 0.000 0.000) 2.401 9.417 ( 2.185 -0.000 0.000) 2.185 ======================= Grid point 13 (9/45) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 7.506 0.000) 7.506 0.821 ( 0.000 7.735 0.000) 7.735 1.458 ( 0.000 15.412 0.000) 15.412 1.529 ( -0.000 -1.279 0.000) 1.279 1.578 ( -0.000 -1.142 0.000) 1.142 1.644 ( -0.000 -3.056 0.000) 3.056 1.792 ( -0.000 -3.521 0.000) 3.521 2.227 ( 0.000 3.105 0.000) 3.105 2.251 ( -0.000 -2.794 0.000) 2.794 2.294 ( -0.000 -0.588 0.000) 0.588 2.382 ( -0.000 -1.343 0.000) 1.343 2.390 ( 0.000 3.231 0.000) 3.231 2.564 ( -0.000 -0.264 0.000) 0.264 2.597 ( -0.000 -2.472 0.000) 2.472 2.600 ( 0.000 1.909 0.000) 1.909 2.611 ( -0.000 -1.049 0.000) 1.049 2.641 ( -0.000 -3.613 0.000) 3.613 2.648 ( 0.000 2.229 0.000) 2.229 2.696 ( 0.000 0.579 0.000) 0.579 2.823 ( -0.000 -2.630 0.000) 2.630 2.965 ( 0.000 1.032 0.000) 1.032 3.025 ( 0.000 2.239 0.000) 2.239 3.030 ( 0.000 0.313 0.000) 0.313 3.050 ( -0.000 -5.214 0.000) 5.214 3.146 ( 0.000 0.673 0.000) 0.673 3.272 ( 0.000 1.082 0.000) 1.082 3.282 ( -0.000 -2.836 0.000) 2.836 3.285 ( 0.000 1.633 0.000) 1.633 3.304 ( 0.000 4.141 0.000) 4.141 3.348 ( -0.000 -5.123 0.000) 5.123 3.350 ( -0.000 -1.554 0.000) 1.554 3.400 ( -0.000 -0.599 0.000) 0.599 3.546 ( 0.000 2.357 0.000) 2.357 3.561 ( 0.000 3.204 0.000) 3.204 3.639 ( 0.000 3.272 0.000) 3.272 3.722 ( 0.000 0.494 0.000) 0.494 3.728 ( 0.000 2.586 0.000) 2.586 3.754 ( -0.000 -1.057 0.000) 1.057 3.802 ( 0.000 0.426 0.000) 0.426 3.856 ( -0.000 -4.306 0.000) 4.306 3.887 ( 0.000 0.797 0.000) 0.797 3.895 ( -0.000 -4.744 0.000) 4.744 3.908 ( -0.000 -1.485 0.000) 1.485 3.912 ( 0.000 0.676 0.000) 0.676 4.585 ( 0.000 0.822 0.000) 0.822 4.592 ( -0.000 -0.166 0.000) 0.166 4.691 ( -0.000 -0.163 0.000) 0.163 4.692 ( -0.000 -1.399 0.000) 1.399 4.883 ( 0.000 2.872 0.000) 2.872 4.916 ( 0.000 2.692 0.000) 2.692 5.000 ( -0.000 -2.040 0.000) 2.040 5.027 ( -0.000 -0.908 0.000) 0.908 5.168 ( -0.000 -0.469 0.000) 0.469 5.252 ( 0.000 0.158 0.000) 0.158 5.367 ( -0.000 -0.852 0.000) 0.852 5.419 ( -0.000 -0.099 0.000) 0.099 5.491 ( 0.000 0.008 0.000) 0.008 5.577 ( 0.000 0.686 0.000) 0.686 5.679 ( -0.000 -0.893 0.000) 0.893 5.841 ( 0.000 1.808 0.000) 1.808 7.580 ( 0.000 0.041 0.000) 0.041 7.941 ( 0.000 0.013 0.000) 0.013 8.133 ( 0.000 1.613 0.000) 1.613 8.300 ( 0.000 0.013 0.000) 0.013 8.314 ( -0.000 -0.119 0.000) 0.119 8.461 ( -0.000 -0.036 0.000) 0.036 8.724 ( -0.000 -0.995 0.000) 0.995 8.848 ( -0.000 -1.011 0.000) 1.011 8.995 ( -0.000 -0.721 0.000) 0.721 9.084 ( -0.000 -0.159 0.000) 0.159 9.304 ( 0.000 1.039 0.000) 1.039 9.439 ( -0.000 -0.728 0.000) 0.728 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 20.095) 20.095 0.488 ( 0.000 0.000 24.176) 24.176 0.765 ( 0.000 0.000 37.626) 37.626 1.664 ( 0.000 0.000 -0.403) 0.403 1.684 ( 0.000 0.000 -1.427) 1.427 1.868 ( 0.000 0.000 1.259) 1.259 1.950 ( 0.000 0.000 -0.854) 0.854 2.009 ( 0.000 0.000 -3.255) 3.255 2.125 ( 0.000 0.000 2.911) 2.911 2.321 ( 0.000 0.000 -1.573) 1.573 2.386 ( 0.000 0.000 2.834) 2.834 2.473 ( 0.000 0.000 2.076) 2.076 2.562 ( 0.000 0.000 -1.759) 1.759 2.574 ( 0.000 0.000 -1.891) 1.891 2.595 ( 0.000 0.000 3.119) 3.119 2.675 ( 0.000 0.000 3.783) 3.783 2.707 ( 0.000 0.000 2.455) 2.455 2.776 ( 0.000 0.000 -2.601) 2.601 2.813 ( 0.000 0.000 -1.587) 1.587 2.855 ( 0.000 0.000 -0.798) 0.798 2.858 ( 0.000 0.000 -8.613) 8.613 2.970 ( 0.000 0.000 -2.549) 2.549 2.977 ( 0.000 0.000 -6.045) 6.045 3.093 ( 0.000 0.000 -0.218) 0.218 3.109 ( 0.000 0.000 1.700) 1.700 3.187 ( 0.000 0.000 -0.904) 0.904 3.231 ( 0.000 0.000 1.630) 1.630 3.242 ( 0.000 0.000 4.971) 4.971 3.265 ( 0.000 0.000 0.137) 0.137 3.351 ( 0.000 0.000 -1.348) 1.348 3.367 ( 0.000 0.000 3.856) 3.856 3.423 ( 0.000 0.000 -8.008) 8.008 3.475 ( 0.000 0.000 0.288) 0.288 3.563 ( 0.000 0.000 -6.861) 6.861 3.611 ( 0.000 0.000 0.482) 0.482 3.613 ( 0.000 0.000 4.721) 4.721 3.674 ( 0.000 0.000 3.404) 3.404 3.789 ( 0.000 0.000 0.696) 0.696 3.822 ( 0.000 0.000 1.885) 1.885 3.841 ( 0.000 0.000 7.069) 7.069 3.851 ( 0.000 0.000 -1.581) 1.581 3.919 ( 0.000 0.000 7.066) 7.066 3.928 ( 0.000 0.000 4.369) 4.369 4.105 ( 0.000 0.000 0.313) 0.313 4.577 ( 0.000 0.000 -2.256) 2.256 4.658 ( 0.000 0.000 0.584) 0.584 4.672 ( 0.000 0.000 -0.150) 0.150 4.718 ( 0.000 0.000 0.449) 0.449 4.730 ( 0.000 0.000 1.817) 1.817 4.767 ( 0.000 0.000 0.166) 0.166 4.974 ( 0.000 0.000 -1.676) 1.676 5.081 ( 0.000 0.000 0.421) 0.421 5.205 ( 0.000 0.000 0.919) 0.919 5.255 ( 0.000 0.000 1.182) 1.182 5.430 ( 0.000 0.000 0.387) 0.387 5.474 ( 0.000 0.000 0.555) 0.555 5.547 ( 0.000 0.000 0.406) 0.406 5.549 ( 0.000 0.000 -0.526) 0.526 5.693 ( 0.000 0.000 -0.388) 0.388 5.937 ( 0.000 0.000 1.091) 1.091 7.591 ( 0.000 0.000 1.285) 1.285 7.897 ( 0.000 0.000 -3.078) 3.078 8.088 ( 0.000 0.000 4.200) 4.200 8.315 ( 0.000 0.000 -0.462) 0.462 8.325 ( 0.000 0.000 1.939) 1.939 8.457 ( 0.000 0.000 -0.664) 0.664 8.766 ( 0.000 0.000 -2.020) 2.020 8.953 ( 0.000 0.000 -6.771) 6.771 9.044 ( 0.000 0.000 -2.279) 2.279 9.209 ( 0.000 0.000 1.071) 1.071 9.271 ( 0.000 0.000 2.711) 2.711 9.472 ( 0.000 0.000 -1.067) 1.067 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 8.410 -10.380 14.570) 19.768 0.680 ( 14.532 -6.164 17.375) 23.475 1.022 ( 20.776 -9.233 25.914) 34.474 1.420 ( -13.407 4.399 1.032) 14.148 1.702 ( -15.532 3.147 2.815) 16.095 1.839 ( -4.657 -2.706 0.747) 5.437 1.908 ( 7.571 -1.535 -1.399) 7.851 2.088 ( 5.458 -2.249 -3.969) 7.113 2.260 ( 10.546 0.341 2.477) 10.839 2.317 ( 0.004 1.024 -1.070) 1.481 2.380 ( -2.619 -1.640 2.188) 3.786 2.485 ( 1.193 -0.702 1.199) 1.831 2.544 ( -2.902 -1.864 0.632) 3.506 2.572 ( -0.542 -0.322 -4.827) 4.868 2.626 ( 4.547 1.405 3.759) 6.065 2.652 ( -0.616 4.734 0.569) 4.808 2.693 ( 0.657 -0.384 0.997) 1.254 2.751 ( 0.334 4.555 -0.693) 4.619 2.787 ( -4.305 2.073 -5.567) 7.336 2.854 ( -0.611 -4.287 -1.010) 4.447 2.898 ( 1.156 -1.540 -1.030) 2.184 2.953 ( 0.354 3.042 -3.059) 4.329 2.982 ( -2.151 -2.104 -0.146) 3.013 3.092 ( 0.220 1.194 -0.144) 1.223 3.113 ( 0.918 -1.775 -0.304) 2.022 3.165 ( -2.500 3.106 1.314) 4.198 3.219 ( -4.407 -2.127 3.688) 6.128 3.245 ( 0.624 -3.602 0.346) 3.672 3.269 ( -0.291 -1.167 0.974) 1.548 3.360 ( 1.011 0.712 -1.424) 1.886 3.374 ( -0.485 0.709 -4.330) 4.415 3.444 ( 3.433 0.363 -4.245) 5.471 3.466 ( -3.754 3.497 -2.052) 5.525 3.510 ( -0.436 -1.460 2.558) 2.978 3.585 ( -2.548 -1.606 1.033) 3.184 3.611 ( 0.181 -1.196 -2.603) 2.870 3.680 ( -0.462 -0.808 1.692) 1.931 3.778 ( -0.843 -1.434 3.663) 4.023 3.791 ( -1.228 0.630 0.163) 1.390 3.837 ( -1.984 -1.657 4.041) 4.797 3.880 ( 3.899 2.174 4.893) 6.624 3.939 ( 1.706 -0.284 0.645) 1.845 3.998 ( 1.996 -1.820 3.713) 4.592 4.078 ( -1.737 1.753 0.976) 2.654 4.623 ( 0.314 -1.860 -3.784) 4.228 4.660 ( 0.993 2.616 -0.071) 2.799 4.686 ( 3.332 1.843 -0.089) 3.809 4.711 ( 2.208 0.641 -1.232) 2.609 4.741 ( -0.544 -0.758 2.245) 2.431 4.769 ( -1.721 -2.262 -1.028) 3.022 4.987 ( 0.573 -1.144 -1.147) 1.718 5.083 ( 0.255 1.184 0.623) 1.362 5.221 ( 2.349 0.402 0.288) 2.400 5.286 ( 2.535 0.266 -1.743) 3.088 5.431 ( -0.086 -0.479 1.044) 1.152 5.484 ( 0.876 0.191 0.834) 1.224 5.550 ( 0.040 -0.220 0.622) 0.661 5.554 ( 0.516 -0.038 -0.322) 0.609 5.685 ( -1.278 -0.728 -0.105) 1.475 5.835 ( -5.870 2.232 6.013) 8.695 7.690 ( 9.753 1.259 -3.228) 10.351 7.902 ( -0.012 -0.509 -3.305) 3.344 8.072 ( -2.514 -0.804 4.306) 5.051 8.195 ( -7.187 0.108 1.851) 7.422 8.451 ( 7.629 0.114 -0.526) 7.648 8.468 ( 1.443 -0.062 -0.601) 1.565 8.754 ( -0.454 0.966 -1.800) 2.093 8.924 ( -3.663 -0.051 -6.129) 7.140 9.032 ( -1.062 0.415 -1.301) 1.729 9.090 ( -5.426 3.624 7.070) 9.620 9.291 ( 1.613 -1.010 2.166) 2.883 9.450 ( -1.740 0.663 -1.212) 2.222 ======================= Grid point 27 (12/45) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 10.739 -10.495 8.658) 17.333 1.018 ( 17.114 -6.490 10.167) 20.938 1.143 ( -11.283 8.099 4.216) 14.514 1.377 ( -17.277 5.546 5.369) 18.923 1.478 ( 20.747 -5.123 14.028) 25.563 1.747 ( -13.635 -5.046 6.301) 15.845 2.064 ( 9.445 0.278 -2.425) 9.755 2.164 ( -1.331 -0.483 -3.240) 3.536 2.291 ( 0.889 0.122 -0.613) 1.087 2.340 ( -4.156 -0.759 -0.135) 4.227 2.407 ( 7.435 -0.290 1.926) 7.686 2.495 ( -3.038 -0.052 0.186) 3.044 2.547 ( 3.414 -0.124 -1.234) 3.632 2.594 ( 0.954 -1.902 -2.707) 3.443 2.607 ( 0.613 1.369 -0.527) 1.590 2.645 ( -4.666 1.987 -1.726) 5.357 2.684 ( 0.818 1.940 0.574) 2.182 2.689 ( -0.621 0.066 -0.499) 0.799 2.712 ( 1.296 2.118 2.376) 3.437 2.819 ( -6.843 3.840 2.728) 8.307 2.912 ( -1.526 -2.590 0.994) 3.167 2.921 ( 0.463 1.492 -0.194) 1.574 2.997 ( 1.142 -4.226 2.259) 4.926 3.066 ( 0.613 4.541 1.704) 4.889 3.117 ( 2.124 1.592 -0.265) 2.667 3.137 ( -3.873 -3.399 0.580) 5.186 3.207 ( 1.074 -1.489 -0.345) 1.868 3.257 ( -1.991 0.579 1.278) 2.436 3.324 ( 0.522 -3.702 -0.676) 3.799 3.347 ( 0.237 1.304 -3.107) 3.378 3.379 ( 0.976 -0.667 -3.196) 3.407 3.404 ( -0.303 1.476 -4.495) 4.741 3.464 ( 0.821 0.426 -3.993) 4.098 3.492 ( -1.271 1.179 -0.559) 1.821 3.601 ( 0.376 -2.443 -2.079) 3.230 3.629 ( -0.047 0.262 -1.976) 1.994 3.714 ( 0.689 -3.062 1.270) 3.386 3.753 ( -1.042 1.467 0.333) 1.830 3.798 ( -0.874 -2.922 5.490) 6.280 3.831 ( 0.057 1.683 3.462) 3.850 3.917 ( 3.679 1.381 1.962) 4.392 3.942 ( -0.416 0.225 0.390) 0.613 4.014 ( -0.488 0.263 3.618) 3.661 4.027 ( -1.755 1.077 2.011) 2.878 4.639 ( -1.969 -3.243 -1.666) 4.144 4.647 ( 2.020 3.059 -0.640) 3.721 4.702 ( 1.181 -0.034 1.511) 1.918 4.723 ( -0.424 0.817 1.291) 1.585 4.752 ( 2.575 1.518 -1.661) 3.420 4.766 ( -2.385 -2.242 -1.852) 3.761 5.017 ( 0.860 -1.743 0.255) 1.960 5.056 ( -0.887 1.839 0.984) 2.267 5.261 ( 3.235 0.597 -1.218) 3.508 5.294 ( -1.171 -0.062 -2.333) 2.611 5.445 ( 0.749 -0.944 2.228) 2.533 5.476 ( -1.342 0.690 2.350) 2.792 5.551 ( 0.912 0.922 0.848) 1.549 5.556 ( -0.538 -0.296 0.378) 0.721 5.700 ( 1.401 -1.633 0.545) 2.219 5.752 ( -2.799 1.139 3.035) 4.283 7.813 ( 8.473 2.061 -3.238) 9.302 7.891 ( -3.952 -1.539 -3.543) 5.527 8.053 ( 0.002 -0.586 4.134) 4.175 8.098 ( -4.699 0.228 2.822) 5.486 8.501 ( 2.218 -0.377 -0.534) 2.312 8.524 ( 1.235 0.366 -0.893) 1.567 8.761 ( 4.140 0.919 -2.333) 4.840 8.845 ( -6.367 -0.317 -4.576) 7.848 9.009 ( -0.369 0.698 2.061) 2.207 9.016 ( -1.238 0.758 2.225) 2.657 9.343 ( 2.731 -1.431 0.834) 3.194 9.404 ( -2.624 1.210 -0.546) 2.941 ======================= Grid point 31 (13/45) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 16.946 -0.000 14.806) 22.503 0.920 ( 19.092 -0.000 13.397) 23.323 1.316 ( -3.735 0.000 0.505) 3.769 1.376 ( 27.743 -0.000 16.059) 32.056 1.463 ( -17.137 0.000 2.602) 17.333 1.618 ( -13.457 0.000 6.121) 14.783 2.086 ( 9.016 -0.000 -3.377) 9.628 2.129 ( 2.151 -0.000 -6.409) 6.760 2.288 ( -2.102 0.000 -0.491) 2.159 2.310 ( -5.294 0.000 3.605) 6.405 2.430 ( 6.819 -0.000 3.497) 7.663 2.461 ( -4.668 0.000 2.605) 5.346 2.529 ( 5.454 -0.000 -2.344) 5.936 2.559 ( -0.200 0.000 -4.200) 4.205 2.668 ( -1.305 0.000 2.148) 2.513 2.685 ( -3.657 0.000 -6.156) 7.161 2.713 ( -4.351 0.000 -1.185) 4.509 2.716 ( 4.441 -0.000 1.908) 4.834 2.801 ( 0.702 -0.000 0.603) 0.925 2.828 ( -0.830 0.000 -0.361) 0.905 2.874 ( 2.535 -0.000 -0.404) 2.567 2.940 ( -5.371 0.000 4.364) 6.920 2.945 ( -3.736 0.000 -1.820) 4.156 3.070 ( -1.455 0.000 2.319) 2.737 3.153 ( 3.314 -0.000 -1.104) 3.493 3.172 ( 0.681 -0.000 2.643) 2.730 3.198 ( 0.049 -0.000 1.136) 1.138 3.234 ( -2.477 0.000 2.103) 3.249 3.236 ( 4.156 -0.000 1.289) 4.351 3.345 ( -1.683 0.000 -5.665) 5.910 3.396 ( 1.902 -0.000 0.314) 1.928 3.453 ( -1.157 0.000 -3.166) 3.370 3.457 ( -0.972 0.000 0.018) 0.972 3.523 ( 0.470 -0.000 -0.518) 0.699 3.568 ( 3.008 -0.000 -2.080) 3.657 3.585 ( -1.350 0.000 -7.209) 7.334 3.699 ( 0.984 -0.000 1.191) 1.545 3.711 ( -0.590 0.000 4.651) 4.688 3.787 ( -2.362 0.000 0.401) 2.395 3.821 ( 1.536 -0.000 2.244) 2.719 3.946 ( -0.963 0.000 -0.296) 1.007 3.972 ( 3.400 -0.000 5.470) 6.440 4.000 ( -0.348 0.000 3.490) 3.508 4.051 ( -2.927 0.000 2.201) 3.662 4.590 ( -1.280 0.000 -1.142) 1.716 4.685 ( -0.251 0.000 0.271) 0.369 4.715 ( -0.434 0.000 -2.174) 2.217 4.722 ( -1.363 0.000 2.240) 2.622 4.731 ( 0.778 -0.000 0.679) 1.032 4.796 ( 4.476 -0.000 -3.652) 5.777 4.983 ( 0.045 -0.000 1.046) 1.047 5.080 ( -1.411 0.000 0.844) 1.644 5.270 ( 3.092 -0.000 -1.241) 3.332 5.296 ( -1.851 0.000 -2.995) 3.521 5.431 ( 0.822 -0.000 1.928) 2.096 5.488 ( -0.529 0.000 2.404) 2.461 5.539 ( -0.752 0.000 0.205) 0.779 5.596 ( 3.232 -0.000 0.765) 3.322 5.639 ( -3.329 0.000 0.379) 3.350 5.787 ( -0.997 0.000 3.534) 3.671 7.846 ( 8.152 -0.000 -5.134) 9.634 7.868 ( -4.590 0.000 -2.842) 5.398 8.045 ( 0.686 -0.000 4.156) 4.212 8.101 ( -4.558 0.000 2.837) 5.369 8.496 ( 1.971 -0.000 -0.569) 2.052 8.530 ( 1.481 -0.000 -0.895) 1.730 8.774 ( 3.278 -0.000 -2.378) 4.049 8.840 ( -6.678 0.000 -4.547) 8.079 9.007 ( -2.235 0.000 -0.141) 2.240 9.042 ( -2.362 0.000 5.149) 5.665 9.322 ( 2.938 -0.000 1.054) 3.121 9.422 ( -2.409 0.000 -0.854) 2.555 ======================= Grid point 32 (14/45) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 18.294 -2.051 10.641) 21.263 1.167 ( -5.898 9.921 4.627) 12.435 1.189 ( -9.544 5.997 4.965) 12.317 1.250 ( 16.050 -1.547 8.697) 18.320 1.481 ( -10.087 -6.084 8.340) 14.433 1.801 ( 22.612 0.000 7.926) 23.960 2.075 ( -9.412 0.796 -0.665) 9.468 2.153 ( -2.263 -0.842 -0.740) 2.526 2.249 ( -1.178 -1.388 1.535) 2.381 2.311 ( 3.593 -2.222 -4.512) 6.181 2.414 ( -3.240 -2.104 2.377) 4.536 2.501 ( 3.894 0.753 0.603) 4.011 2.525 ( -7.851 2.352 -4.779) 9.487 2.586 ( -0.556 -1.627 -1.760) 2.460 2.610 ( 2.626 -0.995 0.823) 2.926 2.646 ( -1.141 1.468 -0.200) 1.870 2.693 ( -0.950 2.790 -0.483) 2.987 2.733 ( -1.801 2.733 2.837) 4.331 2.775 ( -0.988 3.304 3.098) 4.636 2.781 ( 1.011 1.200 1.269) 2.018 2.857 ( -0.453 -1.852 1.370) 2.348 2.911 ( -1.374 -2.432 0.354) 2.815 2.969 ( 3.464 -3.134 1.354) 4.863 3.055 ( -2.099 -0.151 3.234) 3.858 3.153 ( 0.292 0.570 -1.486) 1.618 3.194 ( 1.822 1.331 -1.012) 2.473 3.207 ( 2.612 2.116 -0.973) 3.500 3.234 ( 0.071 -2.009 0.656) 2.114 3.312 ( 2.418 -0.430 1.787) 3.037 3.337 ( -0.850 -1.211 -4.371) 4.615 3.394 ( 0.792 1.847 -1.343) 2.417 3.444 ( 1.696 1.676 -4.222) 4.848 3.475 ( 1.053 -0.941 -1.111) 1.797 3.529 ( 0.413 4.412 -4.555) 6.355 3.573 ( 1.199 -2.658 -2.886) 4.103 3.616 ( 0.225 -1.861 -2.269) 2.943 3.710 ( 0.381 -0.779 0.073) 0.871 3.730 ( -0.389 -2.483 1.385) 2.870 3.768 ( 0.851 -0.303 1.251) 1.543 3.843 ( -0.409 0.488 2.733) 2.806 3.913 ( -2.012 -0.591 -0.122) 2.100 3.962 ( -2.059 1.296 2.590) 3.553 4.002 ( -2.272 0.123 2.695) 3.527 4.011 ( 0.539 -0.415 4.822) 4.870 4.585 ( -0.773 -1.182 -0.834) 1.640 4.660 ( -3.561 -1.544 -1.084) 4.030 4.704 ( -0.149 0.081 1.197) 1.209 4.726 ( 2.302 1.711 -0.570) 2.924 4.744 ( 0.279 -0.010 0.527) 0.597 4.839 ( 3.394 2.582 -2.467) 4.926 4.996 ( -0.106 -2.164 1.560) 2.670 5.048 ( -1.905 0.532 -0.076) 1.980 5.249 ( -3.517 -0.231 -1.343) 3.772 5.299 ( 0.315 0.121 -1.900) 1.930 5.463 ( 2.523 -0.127 2.842) 3.802 5.471 ( -0.671 0.743 3.102) 3.260 5.527 ( -0.977 -0.438 0.537) 1.198 5.576 ( -1.904 0.647 1.249) 2.367 5.657 ( 0.781 -2.105 2.052) 3.042 5.792 ( 2.376 1.564 0.226) 2.854 7.769 ( -8.124 -1.003 -1.304) 8.289 7.926 ( 2.231 0.861 -4.419) 5.024 8.070 ( 1.586 0.553 3.642) 4.010 8.092 ( 4.814 -0.145 2.772) 5.557 8.510 ( -2.584 0.220 -0.477) 2.637 8.515 ( -0.748 -0.252 -0.952) 1.236 8.738 ( -5.486 -0.576 -2.276) 5.967 8.851 ( 5.662 0.123 -4.468) 7.214 8.974 ( -2.374 -0.901 2.193) 3.356 9.023 ( 0.009 0.290 1.188) 1.223 9.375 ( 2.924 -0.726 -0.062) 3.014 9.377 ( -2.397 0.868 0.453) 2.589 ======================= Grid point 33 (15/45) ======================= q-point: (-0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -8.281 9.885 12.018) 17.628 0.924 ( -5.718 14.249 8.883) 17.738 1.307 ( 4.444 3.621 8.111) 9.932 1.333 ( 4.760 3.733 8.971) 10.820 1.583 ( 16.466 -4.893 6.624) 18.411 1.857 ( -13.714 0.840 1.100) 13.784 2.037 ( 9.941 4.979 1.107) 11.174 2.065 ( -10.234 -3.452 3.743) 11.431 2.281 ( 0.811 -0.772 -0.867) 1.416 2.330 ( -5.760 4.137 -0.955) 7.155 2.410 ( 4.931 -1.030 -2.874) 5.800 2.449 ( -1.952 -4.364 0.248) 4.787 2.535 ( -1.077 -1.221 0.517) 1.709 2.567 ( -0.887 2.260 2.090) 3.204 2.597 ( -0.983 -0.890 -1.184) 1.778 2.620 ( -3.840 -0.004 0.523) 3.876 2.675 ( -0.055 -0.572 -0.106) 0.585 2.685 ( 2.007 -1.325 1.228) 2.700 2.743 ( -0.251 1.262 0.973) 1.613 2.868 ( 1.601 -1.137 -0.130) 1.969 2.900 ( 2.365 -0.604 -1.177) 2.710 2.961 ( 5.171 -4.430 2.145) 7.139 2.994 ( -1.796 3.527 0.746) 4.027 3.054 ( 4.350 -1.466 1.680) 4.888 3.165 ( -0.737 3.656 -0.226) 3.736 3.171 ( 1.370 0.728 -1.833) 2.401 3.245 ( 1.188 -0.266 -2.467) 2.751 3.255 ( 2.049 -1.444 -3.000) 3.909 3.327 ( -0.463 -0.804 -0.518) 1.063 3.339 ( -0.528 -1.102 -3.312) 3.530 3.367 ( -4.105 2.355 -1.853) 5.082 3.434 ( 2.204 2.126 -0.947) 3.205 3.465 ( -0.217 0.857 -6.487) 6.547 3.526 ( 2.819 1.351 2.351) 3.911 3.601 ( -1.779 -1.140 -0.024) 2.113 3.627 ( 1.013 0.769 -3.287) 3.525 3.743 ( 0.786 -1.990 0.253) 2.154 3.759 ( 0.428 1.621 0.611) 1.785 3.777 ( 0.654 0.288 2.237) 2.348 3.819 ( -0.297 -1.509 -0.615) 1.657 3.903 ( -1.720 0.420 3.066) 3.540 3.924 ( 0.721 -0.457 2.894) 3.017 4.000 ( -0.803 -1.968 2.220) 3.074 4.025 ( 0.051 -1.659 3.052) 3.474 4.588 ( -1.024 -1.721 -0.531) 2.072 4.615 ( -4.730 -1.452 -2.116) 5.382 4.702 ( -0.632 -0.271 0.393) 0.792 4.735 ( 2.605 3.631 -2.190) 4.977 4.746 ( 0.319 -0.189 2.503) 2.530 4.843 ( 2.133 3.336 -1.755) 4.331 5.009 ( -1.515 -0.016 -1.907) 2.435 5.033 ( -0.263 -2.240 0.784) 2.387 5.207 ( -2.304 -0.554 0.559) 2.434 5.281 ( -2.037 -0.022 -0.716) 2.159 5.450 ( -0.289 0.798 2.444) 2.587 5.484 ( -0.465 0.146 1.557) 1.632 5.534 ( 0.248 -1.069 3.790) 3.946 5.556 ( -0.189 -0.136 -0.066) 0.243 5.688 ( 1.135 -0.744 1.654) 2.139 5.812 ( 2.491 1.088 1.264) 2.998 7.657 ( -7.400 -0.966 -0.250) 7.467 7.919 ( -0.729 0.597 -3.022) 3.165 8.107 ( 3.314 1.578 3.060) 4.779 8.190 ( 7.242 -0.190 1.833) 7.473 8.448 ( -7.536 -0.092 -0.576) 7.559 8.470 ( -1.826 0.089 -0.562) 1.912 8.716 ( 0.110 -1.583 -1.529) 2.204 8.922 ( 2.913 -0.210 -5.344) 6.089 8.975 ( -0.386 -3.283 5.097) 6.075 9.033 ( 1.085 -0.365 -1.503) 1.889 9.329 ( -1.510 1.545 1.944) 2.906 9.425 ( 1.811 -1.035 -0.870) 2.260 ======================= Grid point 34 (16/45) ======================= q-point: (-0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 11.898 17.691) 21.320 0.684 ( 0.000 15.251 12.611) 19.790 1.034 ( 0.000 17.432 21.217) 27.460 1.603 ( -0.000 -2.872 1.149) 3.093 1.633 ( -0.000 -1.285 1.125) 1.708 1.835 ( -0.000 -3.798 5.275) 6.500 1.976 ( -0.000 -4.604 2.072) 5.049 2.063 ( 0.000 6.879 -2.756) 7.411 2.173 ( 0.000 5.379 0.747) 5.431 2.313 ( -0.000 -0.647 -0.592) 0.877 2.440 ( 0.000 3.440 0.483) 3.474 2.479 ( -0.000 -1.422 3.124) 3.432 2.549 ( -0.000 -3.642 4.312) 5.644 2.555 ( -0.000 -1.864 -2.449) 3.078 2.589 ( 0.000 0.178 -3.051) 3.056 2.606 ( -0.000 -1.301 -0.939) 1.604 2.695 ( -0.000 -3.418 -1.435) 3.707 2.701 ( 0.000 1.586 3.800) 4.118 2.782 ( -0.000 -4.766 -2.960) 5.610 2.874 ( -0.000 -0.700 -1.504) 1.659 2.918 ( -0.000 -0.823 -2.528) 2.659 2.926 ( 0.000 4.838 -0.310) 4.848 3.047 ( 0.000 0.865 0.841) 1.207 3.087 ( 0.000 1.668 -1.910) 2.536 3.119 ( 0.000 1.894 0.163) 1.901 3.206 ( 0.000 1.430 -1.609) 2.152 3.239 ( 0.000 0.177 1.138) 1.151 3.268 ( 0.000 0.554 0.621) 0.832 3.314 ( -0.000 -0.732 -1.541) 1.706 3.348 ( -0.000 -0.521 -2.191) 2.252 3.350 ( -0.000 -1.752 -5.420) 5.696 3.426 ( 0.000 1.799 -5.646) 5.926 3.467 ( -0.000 -0.577 -0.698) 0.906 3.558 ( 0.000 0.339 5.540) 5.550 3.576 ( -0.000 -1.955 3.163) 3.719 3.612 ( 0.000 1.121 -4.588) 4.723 3.720 ( 0.000 3.157 2.324) 3.920 3.768 ( -0.000 -1.330 -2.057) 2.449 3.821 ( -0.000 -0.132 -0.048) 0.141 3.839 ( -0.000 -1.183 -2.329) 2.613 3.865 ( 0.000 0.764 4.468) 4.533 3.954 ( 0.000 0.199 2.764) 2.771 3.988 ( 0.000 1.218 4.619) 4.777 4.060 ( -0.000 -2.878 1.242) 3.135 4.569 ( -0.000 -0.332 -2.128) 2.154 4.610 ( -0.000 -3.103 -0.062) 3.103 4.697 ( -0.000 -0.165 0.510) 0.536 4.704 ( 0.000 4.089 -1.559) 4.376 4.752 ( 0.000 0.155 2.786) 2.790 4.819 ( 0.000 3.014 -1.366) 3.309 4.991 ( 0.000 0.517 -2.979) 3.023 5.056 ( -0.000 -1.827 0.421) 1.875 5.196 ( -0.000 -0.589 1.254) 1.386 5.257 ( 0.000 0.186 1.143) 1.158 5.439 ( 0.000 0.615 1.345) 1.479 5.474 ( 0.000 0.136 1.194) 1.202 5.548 ( -0.000 -0.921 2.869) 3.013 5.555 ( 0.000 0.493 -0.485) 0.692 5.703 ( 0.000 0.344 0.000) 0.344 5.848 ( -0.000 -2.868 4.399) 5.252 7.591 ( 0.000 0.035 1.236) 1.237 7.905 ( 0.000 0.504 -2.876) 2.920 8.112 ( 0.000 1.669 3.438) 3.822 8.313 ( -0.000 -0.127 -0.439) 0.457 8.322 ( -0.000 -0.147 2.004) 2.009 8.456 ( -0.000 -0.042 -0.648) 0.650 8.742 ( -0.000 -1.594 -2.018) 2.572 8.950 ( -0.000 -0.403 -5.722) 5.736 9.025 ( -0.000 -2.619 1.701) 3.123 9.071 ( -0.000 -4.607 2.711) 5.345 9.296 ( 0.000 1.566 2.616) 3.049 9.454 ( -0.000 -1.078 -1.147) 1.575 ======================= Grid point 37 (17/45) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -6.917 0.000 10.252) 12.367 1.178 ( -11.813 0.000 14.639) 18.811 1.310 ( 19.596 -0.000 9.431) 21.747 1.392 ( 7.619 -0.000 -3.247) 8.282 1.513 ( 15.648 -0.000 6.607) 16.986 1.885 ( -15.424 0.000 3.612) 15.841 1.993 ( -12.147 0.000 4.772) 13.051 2.111 ( 14.262 -0.000 1.493) 14.340 2.260 ( 0.461 -0.000 0.044) 0.463 2.373 ( -0.146 0.000 1.814) 1.820 2.380 ( 6.471 -0.000 -6.627) 9.262 2.415 ( -7.418 0.000 -1.026) 7.489 2.539 ( 0.326 -0.000 -1.337) 1.376 2.557 ( -3.862 0.000 1.071) 4.008 2.608 ( -1.877 0.000 -0.020) 1.877 2.637 ( -4.202 0.000 7.707) 8.778 2.640 ( -0.627 0.000 -0.007) 0.627 2.734 ( -0.580 0.000 1.554) 1.659 2.792 ( 0.026 -0.000 4.128) 4.128 2.812 ( 0.608 -0.000 1.743) 1.846 2.894 ( 7.539 -0.000 1.262) 7.644 2.901 ( 3.183 -0.000 -3.125) 4.461 2.984 ( 1.515 -0.000 -0.831) 1.728 3.046 ( -1.118 0.000 1.061) 1.541 3.153 ( 1.124 -0.000 -1.322) 1.735 3.208 ( -0.019 0.000 -2.741) 2.741 3.229 ( 2.101 -0.000 -1.365) 2.505 3.278 ( 1.715 -0.000 -3.546) 3.938 3.298 ( -1.133 0.000 -2.946) 3.157 3.348 ( -0.315 0.000 1.068) 1.114 3.409 ( -7.800 0.000 -0.521) 7.818 3.425 ( -0.631 0.000 -3.264) 3.324 3.521 ( 4.662 -0.000 1.027) 4.773 3.570 ( 1.700 -0.000 -4.599) 4.903 3.594 ( 2.063 -0.000 -0.269) 2.081 3.618 ( 2.873 -0.000 -3.625) 4.625 3.708 ( 1.654 -0.000 -1.145) 2.012 3.711 ( -0.580 0.000 -0.976) 1.135 3.791 ( 1.723 -0.000 -1.185) 2.091 3.849 ( -3.491 0.000 -1.749) 3.904 3.875 ( 2.515 -0.000 3.349) 4.189 3.920 ( -2.918 0.000 1.672) 3.363 3.964 ( -2.337 0.000 2.565) 3.471 4.004 ( -1.104 0.000 6.275) 6.371 4.576 ( -0.126 0.000 -1.146) 1.153 4.593 ( -3.212 0.000 -1.840) 3.702 4.697 ( -0.277 0.000 1.325) 1.354 4.738 ( -0.539 0.000 2.691) 2.745 4.790 ( 3.156 -0.000 -3.157) 4.464 4.911 ( 3.114 -0.000 -3.057) 4.364 4.969 ( -0.919 0.000 1.871) 2.085 5.016 ( -2.291 0.000 -1.755) 2.886 5.199 ( -2.348 0.000 0.676) 2.443 5.281 ( -1.903 0.000 -0.493) 1.966 5.464 ( -0.710 0.000 3.280) 3.356 5.486 ( -0.332 0.000 2.739) 2.759 5.514 ( -1.466 0.000 5.021) 5.231 5.556 ( 1.691 -0.000 -0.567) 1.783 5.675 ( 1.591 -0.000 1.519) 2.200 5.836 ( 1.720 -0.000 -0.586) 1.817 7.645 ( -6.235 0.000 0.396) 6.247 7.927 ( -1.092 0.000 -2.726) 2.936 8.131 ( 3.685 -0.000 2.141) 4.262 8.187 ( 7.282 -0.000 1.817) 7.505 8.447 ( -7.466 0.000 -0.680) 7.497 8.472 ( -2.049 0.000 -0.535) 2.117 8.692 ( -0.094 0.000 -1.391) 1.394 8.920 ( 2.763 -0.000 -5.510) 6.164 8.928 ( -2.128 0.000 4.317) 4.813 9.029 ( 0.707 -0.000 -1.688) 1.830 9.352 ( -1.465 0.000 1.788) 2.311 9.410 ( 1.908 -0.000 -0.592) 1.998 ======================= Grid point 38 (18/45) ======================= q-point: (-0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 6.604 13.505) 15.033 1.007 ( 0.000 8.101 15.198) 17.222 1.410 ( 0.000 8.147 -2.206) 8.441 1.587 ( 0.000 1.114 6.020) 6.122 1.627 ( 0.000 0.544 4.901) 4.932 1.728 ( -0.000 -3.510 7.345) 8.141 1.853 ( -0.000 -3.300 5.705) 6.591 2.206 ( 0.000 3.360 -1.918) 3.869 2.274 ( -0.000 -2.113 1.831) 2.796 2.318 ( 0.000 4.315 -0.373) 4.331 2.393 ( -0.000 -1.844 1.084) 2.139 2.462 ( -0.000 -0.673 -3.068) 3.141 2.499 ( -0.000 -0.474 5.513) 5.534 2.536 ( -0.000 -0.951 -4.460) 4.561 2.572 ( -0.000 -1.069 -0.403) 1.143 2.631 ( 0.000 1.814 0.481) 1.876 2.640 ( -0.000 -2.211 1.299) 2.565 2.724 ( 0.000 0.019 2.556) 2.556 2.738 ( 0.000 4.605 4.585) 6.498 2.851 ( -0.000 -2.884 2.380) 3.739 2.923 ( 0.000 1.292 -4.108) 4.306 3.005 ( -0.000 -0.888 -0.528) 1.033 3.011 ( 0.000 1.637 -1.027) 1.932 3.067 ( -0.000 -6.925 1.014) 6.999 3.171 ( 0.000 1.515 1.844) 2.387 3.222 ( -0.000 -3.469 -5.406) 6.423 3.245 ( 0.000 1.715 -4.380) 4.703 3.255 ( 0.000 2.282 -2.136) 3.126 3.291 ( 0.000 0.638 1.102) 1.273 3.316 ( -0.000 -1.956 -2.863) 3.467 3.328 ( 0.000 0.637 -0.405) 0.755 3.440 ( -0.000 -2.480 -3.265) 4.100 3.505 ( 0.000 5.600 -3.256) 6.478 3.584 ( 0.000 2.856 1.935) 3.450 3.593 ( 0.000 1.542 2.031) 2.550 3.666 ( 0.000 1.369 -6.152) 6.302 3.731 ( -0.000 -4.764 1.549) 5.010 3.733 ( -0.000 -1.975 -1.925) 2.758 3.810 ( 0.000 1.246 -1.057) 1.634 3.814 ( -0.000 -0.769 -3.033) 3.129 3.882 ( 0.000 1.678 0.943) 1.925 3.931 ( -0.000 -1.464 2.970) 3.311 3.947 ( -0.000 -2.733 2.183) 3.498 3.999 ( -0.000 -1.350 6.457) 6.596 4.566 ( -0.000 -0.148 -2.120) 2.125 4.572 ( 0.000 0.098 -1.018) 1.023 4.694 ( 0.000 0.013 0.999) 0.999 4.738 ( -0.000 -0.865 3.348) 3.458 4.804 ( 0.000 2.461 -4.347) 4.995 4.905 ( 0.000 3.507 -1.471) 3.802 4.992 ( -0.000 -0.192 -2.859) 2.866 4.993 ( -0.000 -2.980 0.155) 2.984 5.182 ( -0.000 -0.339 1.637) 1.672 5.261 ( 0.000 0.089 1.074) 1.078 5.455 ( 0.000 0.419 2.870) 2.900 5.479 ( 0.000 0.133 2.511) 2.514 5.507 ( -0.000 -1.256 5.625) 5.763 5.573 ( 0.000 0.629 -0.307) 0.700 5.693 ( -0.000 -0.639 1.258) 1.411 5.844 ( 0.000 0.859 -0.120) 0.867 7.592 ( 0.000 0.018 1.149) 1.149 7.916 ( 0.000 0.225 -2.449) 2.460 8.155 ( 0.000 1.149 2.094) 2.389 8.310 ( -0.000 -0.108 -0.397) 0.412 8.320 ( -0.000 -0.055 1.843) 1.844 8.455 ( -0.000 -0.024 -0.620) 0.620 8.704 ( -0.000 -0.992 -2.001) 2.234 8.922 ( -0.000 -1.783 4.968) 5.278 8.945 ( -0.000 -0.917 -4.471) 4.564 9.039 ( -0.000 -0.210 -3.158) 3.165 9.334 ( 0.000 0.962 2.444) 2.627 9.429 ( -0.000 -0.606 -0.853) 1.046 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 0.000 20.992) 20.992 0.939 ( 0.000 0.000 21.342) 21.342 1.445 ( 0.000 0.000 30.045) 30.045 1.677 ( 0.000 0.000 2.311) 2.311 1.686 ( 0.000 0.000 2.275) 2.275 1.873 ( 0.000 0.000 -1.992) 1.992 1.951 ( 0.000 0.000 1.916) 1.916 1.974 ( 0.000 0.000 -0.088) 0.088 2.190 ( 0.000 0.000 3.453) 3.453 2.265 ( 0.000 0.000 -4.163) 4.163 2.361 ( 0.000 0.000 -7.838) 7.838 2.489 ( 0.000 0.000 -5.473) 5.473 2.516 ( 0.000 0.000 2.024) 2.024 2.550 ( 0.000 0.000 2.153) 2.153 2.606 ( 0.000 0.000 -2.045) 2.045 2.732 ( 0.000 0.000 -0.727) 0.727 2.734 ( 0.000 0.000 -2.364) 2.364 2.776 ( 0.000 0.000 1.009) 1.009 2.778 ( 0.000 0.000 -5.727) 5.727 2.788 ( 0.000 0.000 5.549) 5.549 2.807 ( 0.000 0.000 3.035) 3.035 2.909 ( 0.000 0.000 -2.844) 2.844 2.920 ( 0.000 0.000 -1.107) 1.107 3.085 ( 0.000 0.000 -0.475) 0.475 3.120 ( 0.000 0.000 -0.656) 0.656 3.163 ( 0.000 0.000 -1.541) 1.541 3.199 ( 0.000 0.000 -9.411) 9.411 3.262 ( 0.000 0.000 -1.058) 1.058 3.287 ( 0.000 0.000 3.850) 3.850 3.310 ( 0.000 0.000 -2.834) 2.834 3.314 ( 0.000 0.000 -0.853) 0.853 3.430 ( 0.000 0.000 -5.229) 5.229 3.477 ( 0.000 0.000 5.716) 5.716 3.503 ( 0.000 0.000 1.613) 1.613 3.579 ( 0.000 0.000 -2.199) 2.199 3.695 ( 0.000 0.000 1.774) 1.774 3.727 ( 0.000 0.000 1.194) 1.194 3.804 ( 0.000 0.000 -3.201) 3.201 3.844 ( 0.000 0.000 5.526) 5.526 3.933 ( 0.000 0.000 8.282) 8.282 3.960 ( 0.000 0.000 3.345) 3.345 4.044 ( 0.000 0.000 6.954) 6.954 4.054 ( 0.000 0.000 6.264) 6.264 4.119 ( 0.000 0.000 2.344) 2.344 4.538 ( 0.000 0.000 -1.227) 1.227 4.675 ( 0.000 0.000 0.236) 0.236 4.680 ( 0.000 0.000 1.629) 1.629 4.724 ( 0.000 0.000 0.156) 0.156 4.737 ( 0.000 0.000 -0.558) 0.558 4.806 ( 0.000 0.000 3.322) 3.322 4.921 ( 0.000 0.000 -3.505) 3.505 5.080 ( 0.000 0.000 -0.769) 0.769 5.257 ( 0.000 0.000 4.547) 4.547 5.287 ( 0.000 0.000 2.122) 2.122 5.431 ( 0.000 0.000 -0.400) 0.400 5.485 ( 0.000 0.000 0.377) 0.377 5.536 ( 0.000 0.000 -0.560) 0.560 5.558 ( 0.000 0.000 0.798) 0.798 5.678 ( 0.000 0.000 -1.239) 1.239 5.943 ( 0.000 0.000 -1.126) 1.126 7.626 ( 0.000 0.000 2.261) 2.261 7.838 ( 0.000 0.000 -2.859) 2.859 8.175 ( 0.000 0.000 4.330) 4.330 8.303 ( 0.000 0.000 -0.701) 0.701 8.375 ( 0.000 0.000 2.939) 2.939 8.442 ( 0.000 0.000 -0.602) 0.602 8.706 ( 0.000 0.000 -3.974) 3.974 8.790 ( 0.000 0.000 -8.974) 8.974 9.007 ( 0.000 0.000 -0.920) 0.920 9.215 ( 0.000 0.000 -0.826) 0.826 9.327 ( 0.000 0.000 2.687) 2.687 9.453 ( 0.000 0.000 -0.785) 0.785 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 7.126 -4.198 18.694) 20.442 1.047 ( 8.847 -4.232 18.732) 21.144 1.477 ( -11.575 1.232 5.044) 12.686 1.554 ( 10.358 -2.866 25.222) 27.416 1.775 ( -14.239 1.246 4.056) 14.858 1.856 ( 4.482 -1.498 1.417) 4.933 1.897 ( 2.795 -3.965 0.120) 4.853 2.027 ( 1.204 -3.627 -1.940) 4.286 2.259 ( 0.149 -0.353 -3.559) 3.579 2.313 ( 10.160 1.423 1.336) 10.346 2.361 ( 0.111 0.458 -6.231) 6.248 2.459 ( -2.738 0.325 -4.689) 5.439 2.507 ( -1.428 -1.645 0.149) 2.183 2.570 ( 1.723 -0.611 2.374) 2.996 2.654 ( 2.811 -0.038 -1.416) 3.148 2.664 ( -1.367 3.234 0.908) 3.626 2.700 ( -2.765 0.812 0.312) 2.898 2.740 ( -2.619 0.287 1.692) 3.131 2.745 ( 1.684 3.962 -1.442) 4.540 2.827 ( -1.877 -3.589 -0.907) 4.150 2.862 ( 3.080 -2.442 -0.437) 3.955 2.924 ( 0.816 -1.000 -0.909) 1.579 2.966 ( 2.215 -2.216 -0.977) 3.282 3.100 ( 0.540 -1.006 -1.160) 1.628 3.117 ( 0.453 1.938 0.882) 2.177 3.183 ( 1.774 1.358 0.500) 2.289 3.191 ( 0.342 -1.152 -6.214) 6.329 3.251 ( -1.291 -0.197 -2.806) 3.095 3.264 ( 0.015 -0.378 -1.259) 1.315 3.310 ( -0.248 -2.077 2.234) 3.060 3.344 ( 0.908 1.992 -3.938) 4.506 3.369 ( -1.816 6.369 0.867) 6.679 3.448 ( -0.788 0.067 -1.727) 1.900 3.513 ( -3.984 0.204 -0.431) 4.012 3.585 ( -2.754 -3.327 -0.207) 4.324 3.633 ( -2.075 -0.031 2.153) 2.990 3.735 ( -1.275 0.071 3.087) 3.341 3.795 ( -0.546 1.491 0.599) 1.697 3.838 ( 0.949 0.626 3.667) 3.839 3.915 ( 1.289 -0.166 3.528) 3.760 3.980 ( 0.687 -0.334 2.940) 3.038 4.000 ( -3.504 -0.324 5.539) 6.562 4.072 ( 0.126 1.508 3.195) 3.535 4.122 ( 0.720 1.372 4.095) 4.379 4.560 ( 1.833 -0.620 -1.935) 2.736 4.660 ( 0.782 3.073 -0.156) 3.174 4.697 ( 1.663 0.097 0.711) 1.811 4.716 ( -0.115 -0.450 0.867) 0.983 4.745 ( -0.606 -1.215 -0.331) 1.398 4.805 ( -1.014 -0.906 3.473) 3.730 4.946 ( 2.492 -0.368 -2.986) 3.907 5.077 ( -0.096 0.894 -1.213) 1.510 5.264 ( 1.000 0.265 4.184) 4.311 5.293 ( 0.308 -0.186 1.823) 1.858 5.443 ( 0.518 -1.071 -0.012) 1.190 5.495 ( 0.909 0.028 0.182) 0.927 5.544 ( 1.158 0.175 -0.455) 1.256 5.561 ( -0.545 -1.016 0.612) 1.306 5.677 ( -0.647 -1.279 -0.699) 1.595 5.893 ( -3.819 2.098 0.242) 4.364 7.673 ( 5.523 0.222 0.710) 5.573 7.840 ( -0.175 -0.326 -2.901) 2.925 8.159 ( -2.080 -0.414 4.339) 4.829 8.235 ( -5.342 0.088 1.953) 5.689 8.441 ( 5.071 0.100 -0.169) 5.075 8.453 ( 1.289 -0.053 -0.785) 1.511 8.697 ( -0.286 0.822 -3.887) 3.983 8.775 ( -2.015 -0.111 -8.241) 8.484 9.008 ( 0.394 0.130 -0.467) 0.624 9.169 ( -3.101 2.675 1.308) 4.299 9.336 ( 0.477 -0.824 2.172) 2.371 9.428 ( -1.882 0.644 -0.888) 2.179 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 9.694 -3.979 14.317) 17.742 1.269 ( 8.942 -3.397 12.694) 15.894 1.282 ( -7.238 2.055 11.168) 13.466 1.522 ( -14.136 2.893 8.924) 16.966 1.773 ( 11.969 0.253 13.648) 18.155 1.870 ( -6.885 -6.443 5.500) 10.917 2.032 ( 6.922 -0.836 -1.316) 7.096 2.086 ( -0.923 -2.911 -4.671) 5.581 2.259 ( 0.579 -0.035 -2.987) 3.043 2.309 ( -2.998 2.611 -1.750) 4.344 2.422 ( 4.774 2.170 -2.416) 5.774 2.438 ( -1.120 -1.556 -3.736) 4.200 2.535 ( 2.511 -1.516 -0.366) 2.956 2.596 ( -3.057 0.791 0.340) 3.176 2.612 ( 1.422 -1.907 2.216) 3.251 2.652 ( 2.036 1.538 1.720) 3.077 2.677 ( -0.958 3.732 -0.464) 3.881 2.687 ( -2.892 -1.195 1.621) 3.524 2.783 ( 3.057 -2.658 4.181) 5.822 2.841 ( -0.601 -0.387 -0.530) 0.890 2.909 ( 1.767 0.206 -0.711) 1.916 2.967 ( -1.451 0.917 2.639) 3.148 2.992 ( -1.071 -4.674 -1.294) 4.967 3.069 ( -1.425 3.701 -0.702) 4.028 3.110 ( 0.518 -0.585 -1.642) 1.818 3.157 ( -0.182 4.431 1.938) 4.840 3.216 ( -0.131 -1.216 0.220) 1.243 3.248 ( 0.542 -0.391 -2.379) 2.471 3.284 ( 1.784 1.108 -3.761) 4.307 3.294 ( 1.092 -2.018 -1.363) 2.669 3.315 ( -0.782 2.354 -3.079) 3.954 3.374 ( -2.833 -3.211 2.298) 4.859 3.399 ( 2.035 1.734 -2.000) 3.339 3.469 ( -1.534 0.702 -2.145) 2.729 3.550 ( -2.147 -1.037 -2.375) 3.365 3.584 ( -2.486 2.652 -2.929) 4.668 3.751 ( 0.274 -2.708 3.014) 4.061 3.781 ( -0.030 0.427 2.559) 2.594 3.880 ( 2.560 -0.587 3.067) 4.038 3.917 ( -1.534 -0.139 3.403) 3.736 3.958 ( -1.479 -1.608 2.898) 3.630 3.988 ( 0.881 2.673 3.743) 4.683 4.052 ( -0.951 -1.448 1.059) 2.030 4.087 ( -0.250 3.722 2.533) 4.510 4.599 ( 0.434 -2.408 -1.786) 3.029 4.632 ( 0.839 3.249 -0.920) 3.480 4.712 ( 0.912 0.296 -0.405) 1.041 4.721 ( -1.119 -1.024 -0.396) 1.568 4.764 ( 2.499 0.516 2.490) 3.565 4.793 ( -2.106 -0.946 3.403) 4.113 4.997 ( 2.824 -0.816 -2.280) 3.720 5.048 ( -1.820 1.197 -1.720) 2.776 5.279 ( 1.604 0.599 3.175) 3.607 5.293 ( -0.950 -0.530 2.070) 2.339 5.469 ( 0.746 -1.363 0.250) 1.574 5.496 ( -0.347 0.910 -0.036) 0.975 5.559 ( 1.638 1.226 0.079) 2.048 5.564 ( -1.061 -1.312 0.465) 1.751 5.712 ( 1.800 -3.031 0.293) 3.538 5.797 ( -3.792 2.844 0.922) 4.829 7.765 ( 6.159 0.712 -1.459) 6.370 7.828 ( -2.786 -0.728 -2.712) 3.956 8.138 ( -0.619 -0.398 4.237) 4.300 8.163 ( -3.268 0.217 3.409) 4.727 8.480 ( 1.605 -0.328 -1.408) 2.160 8.492 ( 1.334 0.319 -1.854) 2.306 8.694 ( 1.900 0.768 -4.231) 4.701 8.734 ( -3.352 -0.310 -6.269) 7.116 9.024 ( 1.359 -0.873 0.884) 1.842 9.080 ( -2.995 2.584 2.377) 4.615 9.361 ( 1.037 -1.044 0.870) 1.709 9.393 ( -1.507 0.771 -0.515) 1.769 ======================= Grid point 56 (22/45) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 13.914 -0.000 18.377) 23.050 1.210 ( 14.224 -0.000 14.812) 20.536 1.358 ( -5.402 0.000 4.719) 7.173 1.567 ( -13.023 0.000 7.404) 14.981 1.743 ( -7.671 0.000 6.122) 9.814 1.747 ( 15.467 -0.000 18.315) 23.972 2.018 ( 1.193 -0.000 -4.868) 5.012 2.034 ( 8.418 -0.000 -1.556) 8.560 2.266 ( 0.381 -0.000 -2.164) 2.197 2.365 ( -1.197 0.000 -0.740) 1.407 2.406 ( -2.859 0.000 -5.749) 6.421 2.443 ( 1.273 -0.000 -1.965) 2.341 2.509 ( 6.066 -0.000 0.203) 6.069 2.580 ( -4.650 0.000 -2.859) 5.458 2.583 ( -2.034 0.000 6.310) 6.630 2.701 ( -0.429 0.000 0.824) 0.929 2.703 ( 0.152 -0.000 -0.286) 0.324 2.750 ( 2.727 -0.000 3.486) 4.426 2.769 ( 0.345 -0.000 -4.059) 4.074 2.831 ( 1.721 -0.000 -2.428) 2.976 2.839 ( 0.552 -0.000 0.643) 0.847 2.916 ( 0.229 -0.000 -1.781) 1.795 3.011 ( 2.145 -0.000 2.591) 3.364 3.098 ( -0.152 0.000 -1.931) 1.937 3.143 ( -0.158 0.000 0.048) 0.165 3.196 ( -0.232 0.000 -6.682) 6.686 3.207 ( -0.031 0.000 -0.010) 0.032 3.244 ( -0.497 0.000 2.132) 2.189 3.272 ( 5.500 -0.000 0.997) 5.590 3.275 ( -1.788 0.000 2.268) 2.888 3.363 ( 0.187 -0.000 -4.379) 4.383 3.393 ( -3.913 0.000 -0.324) 3.927 3.468 ( 1.927 -0.000 -2.540) 3.189 3.477 ( -1.757 0.000 0.839) 1.947 3.492 ( -3.171 0.000 -4.039) 5.135 3.569 ( -2.307 0.000 2.715) 3.563 3.758 ( 0.063 -0.000 4.332) 4.332 3.766 ( -2.468 0.000 0.515) 2.521 3.832 ( -3.065 0.000 4.845) 5.733 3.888 ( 1.368 -0.000 4.044) 4.269 3.947 ( -2.639 0.000 0.666) 2.722 3.990 ( -0.601 0.000 -1.922) 2.014 4.083 ( -1.581 0.000 4.311) 4.592 4.141 ( 0.221 -0.000 4.653) 4.659 4.562 ( -0.178 0.000 -1.274) 1.286 4.669 ( -3.250 0.000 -1.768) 3.700 4.702 ( 1.528 -0.000 0.741) 1.698 4.734 ( 1.963 -0.000 -0.722) 2.091 4.778 ( 3.861 -0.000 1.928) 4.316 4.778 ( -1.536 0.000 3.356) 3.691 4.980 ( 2.056 -0.000 -1.388) 2.481 5.064 ( -2.367 0.000 -2.260) 3.273 5.286 ( -1.135 0.000 1.663) 2.013 5.288 ( 1.670 -0.000 3.239) 3.644 5.451 ( 1.391 -0.000 0.145) 1.398 5.513 ( 1.072 -0.000 0.298) 1.112 5.543 ( -0.867 0.000 0.393) 0.952 5.592 ( 4.077 -0.000 -0.821) 4.159 5.647 ( -1.503 0.000 0.265) 1.527 5.841 ( -3.691 0.000 1.158) 3.868 7.776 ( 6.361 -0.000 -2.053) 6.684 7.817 ( -2.930 0.000 -2.183) 3.654 8.132 ( -0.358 0.000 4.376) 4.390 8.166 ( -3.167 0.000 3.367) 4.623 8.475 ( 1.398 -0.000 -1.326) 1.927 8.497 ( 1.485 -0.000 -1.880) 2.396 8.706 ( 1.276 -0.000 -4.416) 4.596 8.729 ( -3.611 0.000 -6.220) 7.192 9.012 ( 0.068 -0.000 0.751) 0.754 9.120 ( -4.722 0.000 2.289) 5.248 9.345 ( 1.359 -0.000 1.215) 1.823 9.404 ( -1.386 0.000 -0.825) 1.613 ======================= Grid point 57 (23/45) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -1.520 8.003 6.240) 10.261 1.272 ( 14.844 1.218 15.074) 21.191 1.375 ( -8.947 2.918 12.368) 15.542 1.456 ( 15.370 -1.632 11.284) 19.138 1.666 ( -7.940 -6.629 9.394) 13.973 1.969 ( 11.192 0.967 6.865) 13.166 2.035 ( -1.823 -0.525 -3.783) 4.232 2.129 ( 3.580 0.930 -1.219) 3.894 2.253 ( -0.885 0.064 -0.578) 1.059 2.307 ( -3.315 -0.778 1.731) 3.820 2.387 ( -1.014 1.498 -4.593) 4.937 2.459 ( 0.714 -0.171 -4.263) 4.326 2.488 ( -5.415 -2.064 1.130) 5.904 2.574 ( -1.342 -1.082 1.229) 2.117 2.594 ( 2.161 -1.080 -0.262) 2.430 2.669 ( -2.029 1.773 -0.091) 2.696 2.715 ( 1.862 1.770 2.571) 3.635 2.751 ( 3.641 3.130 0.750) 4.859 2.805 ( 2.583 0.965 2.067) 3.446 2.834 ( 1.134 -2.710 0.419) 2.968 2.910 ( 0.613 -2.812 0.108) 2.880 2.947 ( -1.713 2.052 4.671) 5.382 2.972 ( 1.133 -0.075 1.618) 1.977 3.087 ( -1.882 0.316 -2.022) 2.780 3.110 ( -0.062 2.679 -3.298) 4.249 3.182 ( -1.763 -0.440 1.009) 2.078 3.206 ( -0.616 0.424 -0.649) 0.990 3.236 ( -0.182 -0.670 -0.386) 0.794 3.276 ( -0.836 -1.652 0.170) 1.860 3.310 ( -1.557 1.356 -3.585) 4.137 3.351 ( 0.619 2.880 -5.207) 5.982 3.358 ( 1.715 1.013 -0.069) 1.993 3.435 ( 2.786 0.830 -1.229) 3.156 3.485 ( 0.966 -1.445 -2.101) 2.727 3.519 ( 1.492 1.187 -1.233) 2.270 3.571 ( 0.103 -1.363 -1.711) 2.190 3.722 ( -0.744 -1.543 1.341) 2.176 3.780 ( 0.499 -1.556 3.278) 3.663 3.818 ( -1.795 -3.143 3.670) 5.155 3.876 ( -4.926 0.013 0.935) 5.014 3.940 ( 1.401 -2.252 2.270) 3.491 3.989 ( -0.552 -2.079 -1.575) 2.667 4.025 ( -3.819 1.660 3.038) 5.154 4.121 ( -0.672 2.043 3.498) 4.106 4.565 ( -0.682 -1.239 -1.067) 1.772 4.620 ( -3.710 -0.923 -2.130) 4.377 4.718 ( 1.707 1.477 0.669) 2.354 4.755 ( -1.547 -0.127 2.733) 3.143 4.761 ( 2.025 0.647 -0.020) 2.126 4.825 ( 2.948 1.238 1.898) 3.719 5.005 ( -1.288 -0.421 -1.438) 1.976 5.017 ( -1.628 -0.555 -2.088) 2.705 5.265 ( -1.508 -0.336 2.859) 3.250 5.306 ( 0.613 0.282 2.574) 2.661 5.482 ( 2.048 -0.109 -0.048) 2.052 5.512 ( -0.160 1.407 0.777) 1.616 5.535 ( -0.664 -0.562 0.401) 0.958 5.606 ( 0.811 1.924 0.962) 2.299 5.687 ( 1.513 -3.476 0.665) 3.849 5.797 ( -0.203 1.458 -0.056) 1.474 7.748 ( -5.789 -0.421 -0.629) 5.838 7.845 ( 2.493 0.439 -3.556) 4.365 8.148 ( 1.110 0.274 3.957) 4.118 8.158 ( 3.379 -0.142 3.474) 4.848 8.484 ( -1.073 -0.239 -1.819) 2.126 8.488 ( -1.892 0.177 -1.552) 2.454 8.676 ( -2.882 -0.488 -3.936) 4.903 8.740 ( 2.857 0.149 -6.337) 6.953 9.021 ( 0.316 -1.452 2.217) 2.669 9.047 ( -3.455 0.614 1.060) 3.666 9.375 ( 1.824 -0.445 0.071) 1.878 9.386 ( -0.556 0.645 0.347) 0.919 ======================= Grid point 58 (24/45) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -1.418 11.373 10.646) 15.643 1.205 ( -4.883 6.626 16.880) 18.780 1.484 ( 14.550 2.125 10.568) 18.108 1.605 ( -7.479 -1.471 14.705) 16.563 1.724 ( 14.952 -2.305 7.003) 16.671 1.908 ( -10.691 2.881 3.338) 11.564 2.045 ( 4.346 5.095 -0.652) 6.729 2.115 ( -4.101 1.094 0.397) 4.263 2.261 ( 0.065 -0.572 -1.861) 1.948 2.310 ( -4.184 2.897 -0.463) 5.110 2.328 ( 2.125 -2.148 -3.670) 4.754 2.454 ( 0.225 0.342 -5.718) 5.733 2.493 ( -0.587 -4.946 2.386) 5.522 2.569 ( -1.609 -1.918 -1.500) 2.919 2.597 ( -0.691 1.796 0.925) 2.135 2.630 ( -1.336 -1.098 -0.289) 1.753 2.710 ( 1.626 3.186 0.450) 3.605 2.761 ( 2.768 1.649 2.030) 3.808 2.768 ( -3.685 3.962 6.741) 8.644 2.859 ( -2.519 -0.707 -0.910) 2.770 2.885 ( 2.607 1.334 1.055) 3.113 2.984 ( 0.113 1.158 -0.851) 1.442 3.044 ( -1.815 -2.402 1.954) 3.589 3.074 ( 2.821 2.489 -1.168) 3.940 3.091 ( 4.913 -2.642 -1.066) 5.679 3.170 ( 0.975 1.734 -0.161) 1.996 3.206 ( -0.391 -1.762 -0.481) 1.868 3.224 ( -0.885 -1.648 -0.649) 1.980 3.276 ( -0.936 1.154 -3.414) 3.724 3.283 ( -1.066 -0.411 -2.778) 3.004 3.319 ( -0.614 1.808 -2.031) 2.788 3.347 ( -1.629 0.246 -4.577) 4.864 3.462 ( 1.393 1.481 1.018) 2.274 3.487 ( 0.532 -0.706 -6.143) 6.206 3.569 ( 4.705 -1.068 1.387) 5.020 3.635 ( 4.875 -0.886 -0.259) 4.961 3.747 ( -0.775 -1.278 1.362) 2.022 3.792 ( -0.471 -0.061 1.424) 1.501 3.823 ( -4.211 -4.614 3.205) 7.021 3.837 ( -1.270 -0.886 3.584) 3.904 3.931 ( -3.091 -0.521 0.700) 3.212 4.009 ( 2.026 -2.857 3.442) 4.910 4.040 ( 0.354 -4.511 1.387) 4.732 4.081 ( -0.432 2.429 2.081) 3.228 4.563 ( -2.959 -1.110 -1.878) 3.676 4.580 ( -1.832 -1.770 -0.872) 2.693 4.717 ( 0.677 1.427 0.638) 1.704 4.732 ( -0.666 0.956 1.738) 2.092 4.781 ( 1.782 1.177 -0.215) 2.146 4.839 ( 1.508 1.786 2.585) 3.485 4.953 ( -2.981 0.155 -3.499) 4.599 5.038 ( -0.153 -2.008 -0.337) 2.042 5.252 ( -0.860 -0.524 4.046) 4.170 5.301 ( -0.422 0.357 2.452) 2.514 5.485 ( -0.273 1.801 0.848) 2.009 5.497 ( -0.250 0.183 0.597) 0.673 5.542 ( 0.793 0.056 -0.451) 0.914 5.595 ( 0.429 1.361 1.348) 1.963 5.716 ( -0.121 0.522 0.789) 0.954 5.823 ( 2.641 -1.974 -0.641) 3.359 7.665 ( -4.856 -0.327 1.065) 4.982 7.852 ( -0.115 0.490 -3.459) 3.495 8.176 ( 2.455 0.738 3.688) 4.491 8.232 ( 5.433 -0.175 2.041) 5.806 8.436 ( -4.985 -0.185 -0.271) 4.996 8.455 ( -1.639 0.074 -0.866) 1.855 8.665 ( -0.308 -1.342 -3.550) 3.808 8.777 ( 1.818 0.042 -8.188) 8.388 9.005 ( -1.419 -0.089 -0.561) 1.529 9.069 ( 1.165 -4.021 2.839) 5.059 9.367 ( -0.213 1.287 1.733) 2.169 9.408 ( 1.438 -0.684 -0.668) 1.727 ======================= Grid point 59 (25/45) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 10.438 14.938) 18.223 1.060 ( 0.000 8.196 19.265) 20.936 1.512 ( 0.000 3.451 23.321) 23.575 1.675 ( 0.000 1.181 6.164) 6.276 1.688 ( 0.000 1.438 4.176) 4.416 1.932 ( -0.000 -1.466 3.162) 3.485 2.000 ( 0.000 7.131 -2.530) 7.567 2.016 ( 0.000 0.750 1.636) 1.799 2.204 ( 0.000 2.372 2.553) 3.484 2.278 ( 0.000 0.890 -3.060) 3.187 2.357 ( -0.000 -0.357 -8.290) 8.298 2.476 ( -0.000 -1.273 -5.305) 5.456 2.547 ( 0.000 0.823 2.875) 2.990 2.553 ( -0.000 -0.026 0.694) 0.694 2.605 ( -0.000 -4.803 0.734) 4.858 2.625 ( -0.000 -0.061 0.521) 0.525 2.684 ( -0.000 -0.728 -1.784) 1.927 2.730 ( -0.000 -0.203 1.049) 1.068 2.790 ( 0.000 0.478 5.041) 5.063 2.825 ( -0.000 -0.025 -2.124) 2.124 2.893 ( 0.000 0.998 -0.215) 1.021 2.921 ( 0.000 4.392 -0.050) 4.392 3.016 ( 0.000 4.718 -3.766) 6.036 3.087 ( -0.000 -2.266 1.721) 2.846 3.118 ( 0.000 2.462 -0.370) 2.490 3.173 ( 0.000 0.896 -1.613) 1.845 3.204 ( 0.000 1.812 -6.389) 6.640 3.260 ( -0.000 -1.214 -3.253) 3.472 3.271 ( 0.000 0.988 -1.023) 1.422 3.292 ( -0.000 -1.031 -3.037) 3.208 3.301 ( -0.000 -5.130 0.981) 5.223 3.340 ( -0.000 -1.046 -1.445) 1.784 3.471 ( 0.000 0.574 -1.992) 2.073 3.537 ( -0.000 -4.307 -0.254) 4.314 3.608 ( 0.000 1.443 -0.477) 1.520 3.683 ( 0.000 3.319 4.849) 5.876 3.755 ( -0.000 -3.223 -0.443) 3.253 3.790 ( 0.000 1.269 4.391) 4.571 3.822 ( -0.000 -4.766 2.867) 5.562 3.824 ( -0.000 -0.649 1.465) 1.603 3.947 ( -0.000 -3.156 3.523) 4.730 4.049 ( 0.000 1.893 1.844) 2.642 4.078 ( -0.000 -3.476 3.275) 4.775 4.080 ( -0.000 -0.889 4.305) 4.396 4.534 ( -0.000 -0.220 -1.178) 1.198 4.606 ( -0.000 -3.624 -0.314) 3.638 4.703 ( 0.000 2.072 1.013) 2.306 4.714 ( 0.000 0.213 1.073) 1.094 4.779 ( 0.000 1.554 -0.845) 1.769 4.829 ( 0.000 1.531 3.298) 3.636 4.925 ( 0.000 0.125 -3.766) 3.768 5.059 ( -0.000 -1.598 -0.387) 1.644 5.252 ( -0.000 -0.431 4.547) 4.568 5.292 ( 0.000 0.325 2.398) 2.420 5.459 ( 0.000 1.802 0.353) 1.836 5.489 ( 0.000 0.265 0.701) 0.749 5.543 ( 0.000 0.511 -0.597) 0.786 5.582 ( 0.000 1.377 0.915) 1.654 5.699 ( 0.000 1.518 -0.489) 1.595 5.887 ( -0.000 -3.508 -0.416) 3.532 7.625 ( -0.000 -0.071 2.156) 2.157 7.844 ( 0.000 0.414 -3.165) 3.192 8.187 ( 0.000 0.824 3.857) 3.944 8.302 ( -0.000 -0.070 -0.640) 0.644 8.372 ( -0.000 -0.210 2.903) 2.910 8.441 ( -0.000 -0.044 -0.634) 0.635 8.684 ( -0.000 -1.521 -3.846) 4.136 8.792 ( 0.000 0.050 -8.935) 8.935 8.999 ( -0.000 -0.485 -1.063) 1.169 9.142 ( -0.000 -4.853 1.600) 5.110 9.348 ( 0.000 1.381 2.388) 2.758 9.433 ( -0.000 -1.071 -0.823) 1.350 ======================= Grid point 62 (26/45) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -2.325 0.000 15.809) 15.980 1.359 ( 2.946 -0.000 1.581) 3.344 1.477 ( -7.097 0.000 14.559) 16.197 1.537 ( 15.554 -0.000 12.546) 19.983 1.683 ( 14.615 -0.000 9.106) 17.220 1.962 ( -8.861 0.000 3.150) 9.405 2.075 ( -4.262 0.000 0.791) 4.335 2.152 ( 2.465 -0.000 3.246) 4.075 2.258 ( 1.484 -0.000 -0.308) 1.515 2.275 ( 4.189 -0.000 -3.573) 5.505 2.367 ( -4.650 0.000 -2.502) 5.280 2.416 ( -1.048 0.000 2.293) 2.521 2.467 ( -1.718 0.000 -5.400) 5.667 2.540 ( -1.864 0.000 -1.075) 2.152 2.599 ( 0.059 -0.000 -0.201) 0.209 2.648 ( -1.265 0.000 0.408) 1.329 2.763 ( 2.048 -0.000 3.083) 3.701 2.828 ( -0.561 0.000 0.334) 0.652 2.829 ( 2.595 -0.000 -2.488) 3.596 2.881 ( 3.250 -0.000 9.056) 9.622 2.886 ( -0.212 0.000 2.728) 2.737 2.967 ( 2.477 -0.000 7.649) 8.040 2.972 ( 1.539 -0.000 -0.719) 1.699 3.053 ( -3.375 0.000 -0.490) 3.410 3.109 ( -0.002 0.000 -1.004) 1.004 3.175 ( 0.326 -0.000 -3.235) 3.251 3.185 ( -0.718 0.000 -1.348) 1.527 3.233 ( -0.011 0.000 -0.963) 0.963 3.248 ( 0.786 -0.000 -1.985) 2.135 3.294 ( -2.526 0.000 -4.298) 4.985 3.345 ( -2.360 0.000 -2.931) 3.763 3.394 ( -0.948 0.000 -0.488) 1.066 3.465 ( 1.197 -0.000 -6.507) 6.616 3.530 ( -1.229 0.000 -3.992) 4.176 3.560 ( 7.378 -0.000 1.756) 7.584 3.612 ( 4.487 -0.000 1.078) 4.615 3.679 ( -1.481 0.000 -0.695) 1.636 3.774 ( 0.660 -0.000 5.386) 5.426 3.782 ( -0.750 0.000 0.381) 0.842 3.813 ( -3.861 0.000 -1.563) 4.165 3.925 ( 0.552 -0.000 1.281) 1.395 3.960 ( -0.964 0.000 -1.628) 1.891 3.961 ( -4.888 0.000 2.198) 5.359 4.119 ( -0.963 0.000 3.279) 3.417 4.550 ( -0.462 0.000 -1.347) 1.424 4.553 ( -3.392 0.000 -1.903) 3.890 4.730 ( -0.818 0.000 1.860) 2.032 4.762 ( 1.315 -0.000 0.073) 1.317 4.793 ( 1.446 -0.000 1.831) 2.333 4.874 ( 2.090 -0.000 0.214) 2.101 4.959 ( -3.236 0.000 -3.571) 4.819 4.997 ( -0.542 0.000 0.863) 1.019 5.244 ( -0.876 0.000 3.828) 3.927 5.306 ( -0.436 0.000 2.833) 2.866 5.500 ( -0.148 0.000 0.975) 0.986 5.514 ( -0.703 0.000 1.380) 1.548 5.544 ( 1.903 -0.000 -0.514) 1.971 5.621 ( 0.065 -0.000 3.488) 3.489 5.696 ( 1.690 -0.000 0.089) 1.692 5.813 ( 0.964 -0.000 -1.605) 1.872 7.660 ( -4.477 0.000 1.211) 4.638 7.859 ( -0.293 0.000 -3.753) 3.765 8.187 ( 2.694 -0.000 3.229) 4.205 8.229 ( 5.480 -0.000 2.094) 5.866 8.434 ( -4.913 0.000 -0.358) 4.927 8.456 ( -1.834 0.000 -0.927) 2.055 8.645 ( -0.659 0.000 -3.321) 3.385 8.778 ( 1.643 -0.000 -8.116) 8.280 9.005 ( -2.021 0.000 -0.752) 2.156 9.010 ( -0.038 0.000 3.193) 3.193 9.387 ( -0.062 0.000 1.501) 1.502 9.399 ( 1.421 -0.000 -0.370) 1.468 ======================= Grid point 63 (27/45) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 12.166 8.342) 14.751 1.263 ( 0.000 5.462 16.955) 17.814 1.499 ( -0.000 -5.648 11.675) 12.969 1.750 ( 0.000 2.468 6.654) 7.097 1.753 ( 0.000 3.694 10.172) 10.822 1.880 ( -0.000 -2.263 6.946) 7.305 1.974 ( -0.000 -2.432 5.196) 5.737 2.160 ( 0.000 4.263 -2.542) 4.963 2.287 ( 0.000 2.540 -1.850) 3.142 2.294 ( -0.000 -0.058 -0.395) 0.399 2.351 ( -0.000 -0.794 -5.464) 5.522 2.416 ( -0.000 -1.892 -1.051) 2.165 2.453 ( -0.000 -3.515 -1.315) 3.753 2.521 ( -0.000 -0.582 -1.841) 1.931 2.603 ( -0.000 -0.430 1.195) 1.270 2.631 ( 0.000 1.816 -0.522) 1.889 2.778 ( 0.000 3.961 2.483) 4.675 2.790 ( -0.000 -0.374 3.941) 3.959 2.797 ( 0.000 6.756 6.145) 9.132 2.843 ( 0.000 1.427 -2.431) 2.819 2.915 ( -0.000 -1.099 4.698) 4.825 2.991 ( 0.000 1.131 -1.236) 1.676 3.012 ( -0.000 -0.888 1.147) 1.451 3.094 ( -0.000 -6.061 -0.619) 6.093 3.150 ( -0.000 -3.614 -2.130) 4.195 3.158 ( 0.000 1.170 -0.232) 1.193 3.173 ( 0.000 1.196 -2.440) 2.717 3.228 ( 0.000 2.680 0.658) 2.759 3.257 ( -0.000 -1.159 -2.767) 3.000 3.281 ( -0.000 -1.226 -4.288) 4.460 3.321 ( 0.000 1.612 1.462) 2.177 3.351 ( 0.000 0.479 -1.702) 1.768 3.464 ( 0.000 0.960 -4.589) 4.689 3.498 ( 0.000 2.002 -6.737) 7.028 3.620 ( 0.000 1.069 1.454) 1.804 3.674 ( -0.000 -2.030 3.635) 4.164 3.694 ( -0.000 -3.262 -1.575) 3.622 3.757 ( 0.000 1.003 -2.270) 2.481 3.789 ( -0.000 -0.782 -0.088) 0.787 3.810 ( -0.000 -3.487 5.156) 6.224 3.900 ( 0.000 1.649 0.773) 1.822 3.973 ( -0.000 -3.273 0.892) 3.392 3.974 ( -0.000 -5.461 0.252) 5.467 4.101 ( 0.000 1.329 2.966) 3.250 4.525 ( -0.000 -0.324 -1.740) 1.769 4.551 ( -0.000 -0.789 -1.144) 1.390 4.721 ( 0.000 0.252 1.540) 1.561 4.762 ( 0.000 1.653 -0.299) 1.680 4.803 ( 0.000 0.306 2.194) 2.215 4.882 ( 0.000 2.115 0.382) 2.149 4.925 ( -0.000 -0.070 -3.737) 3.738 5.007 ( -0.000 -1.997 0.779) 2.143 5.239 ( -0.000 -0.358 4.266) 4.281 5.300 ( 0.000 0.224 2.946) 2.955 5.496 ( 0.000 0.173 1.253) 1.265 5.501 ( 0.000 1.044 1.324) 1.686 5.558 ( 0.000 0.439 -0.451) 0.629 5.615 ( 0.000 1.124 2.675) 2.901 5.717 ( -0.000 -0.746 0.813) 1.103 5.825 ( -0.000 -0.573 -1.877) 1.962 7.623 ( -0.000 -0.052 1.981) 1.982 7.854 ( 0.000 0.234 -3.580) 3.588 8.208 ( 0.000 0.557 3.013) 3.064 8.300 ( -0.000 -0.068 -0.534) 0.538 8.367 ( -0.000 -0.146 2.791) 2.795 8.440 ( -0.000 -0.026 -0.690) 0.691 8.647 ( -0.000 -0.937 -3.629) 3.748 8.791 ( -0.000 -0.078 -8.750) 8.750 8.990 ( -0.000 -0.168 -1.387) 1.397 9.029 ( -0.000 -2.856 3.307) 4.369 9.381 ( 0.000 0.845 2.049) 2.216 9.413 ( -0.000 -0.387 -0.584) 0.701 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 0.000 19.845) 19.845 1.318 ( 0.000 0.000 17.036) 17.036 1.688 ( 0.000 0.000 -0.564) 0.564 1.779 ( 0.000 0.000 6.848) 6.848 1.786 ( 0.000 0.000 -6.778) 6.778 1.913 ( 0.000 0.000 12.354) 12.354 1.991 ( 0.000 0.000 1.126) 1.126 2.005 ( 0.000 0.000 1.704) 1.704 2.174 ( 0.000 0.000 -3.569) 3.569 2.198 ( 0.000 0.000 -4.693) 4.693 2.241 ( 0.000 0.000 1.065) 1.065 2.358 ( 0.000 0.000 -7.475) 7.475 2.555 ( 0.000 0.000 -1.727) 1.727 2.557 ( 0.000 0.000 2.398) 2.398 2.589 ( 0.000 0.000 0.185) 0.185 2.681 ( 0.000 0.000 -3.357) 3.357 2.695 ( 0.000 0.000 -2.084) 2.084 2.712 ( 0.000 0.000 -0.319) 0.319 2.834 ( 0.000 0.000 4.523) 4.523 2.865 ( 0.000 0.000 -3.937) 3.937 2.888 ( 0.000 0.000 4.031) 4.031 2.901 ( 0.000 0.000 5.022) 5.022 2.909 ( 0.000 0.000 1.824) 1.824 3.031 ( 0.000 0.000 -3.146) 3.146 3.078 ( 0.000 0.000 -0.121) 0.121 3.110 ( 0.000 0.000 -1.073) 1.073 3.128 ( 0.000 0.000 -1.908) 1.908 3.216 ( 0.000 0.000 -2.888) 2.888 3.245 ( 0.000 0.000 -3.438) 3.438 3.268 ( 0.000 0.000 -4.373) 4.373 3.301 ( 0.000 0.000 -0.796) 0.796 3.450 ( 0.000 0.000 3.471) 3.471 3.481 ( 0.000 0.000 -3.789) 3.789 3.576 ( 0.000 0.000 4.194) 4.194 3.577 ( 0.000 0.000 2.134) 2.134 3.677 ( 0.000 0.000 -2.885) 2.885 3.700 ( 0.000 0.000 -2.869) 2.869 3.729 ( 0.000 0.000 -4.256) 4.256 3.967 ( 0.000 0.000 5.485) 5.485 3.999 ( 0.000 0.000 2.219) 2.219 4.097 ( 0.000 0.000 7.358) 7.358 4.157 ( 0.000 0.000 4.100) 4.100 4.169 ( 0.000 0.000 4.684) 4.684 4.189 ( 0.000 0.000 3.079) 3.079 4.539 ( 0.000 0.000 1.549) 1.549 4.664 ( 0.000 0.000 -1.985) 1.985 4.722 ( 0.000 0.000 2.561) 2.561 4.725 ( 0.000 0.000 -0.243) 0.243 4.725 ( 0.000 0.000 -0.142) 0.142 4.847 ( 0.000 0.000 -3.758) 3.758 4.884 ( 0.000 0.000 4.463) 4.463 5.045 ( 0.000 0.000 -2.803) 2.803 5.334 ( 0.000 0.000 2.493) 2.493 5.367 ( 0.000 0.000 5.698) 5.698 5.414 ( 0.000 0.000 -1.349) 1.349 5.480 ( 0.000 0.000 -0.960) 0.960 5.537 ( 0.000 0.000 0.784) 0.784 5.580 ( 0.000 0.000 0.909) 0.909 5.658 ( 0.000 0.000 0.503) 0.503 5.878 ( 0.000 0.000 -5.418) 5.418 7.676 ( 0.000 0.000 2.741) 2.741 7.784 ( 0.000 0.000 -2.672) 2.672 8.248 ( 0.000 0.000 2.806) 2.806 8.290 ( 0.000 0.000 -0.517) 0.517 8.437 ( 0.000 0.000 3.384) 3.384 8.446 ( 0.000 0.000 1.504) 1.504 8.613 ( 0.000 0.000 -5.312) 5.312 8.627 ( 0.000 0.000 -7.147) 7.147 9.023 ( 0.000 0.000 2.576) 2.576 9.174 ( 0.000 0.000 -3.193) 3.193 9.372 ( 0.000 0.000 1.901) 1.901 9.435 ( 0.000 0.000 -1.261) 1.261 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 5.490 -1.136 18.200) 19.044 1.387 ( 5.098 -3.746 15.379) 16.629 1.603 ( -7.606 -1.200 6.339) 9.974 1.788 ( -3.447 -2.429 -3.748) 5.641 1.870 ( 5.969 -1.283 1.706) 6.339 1.933 ( -0.786 -0.204 5.345) 5.406 1.937 ( -0.290 -0.219 6.990) 7.000 2.003 ( -2.578 -2.697 -1.496) 4.020 2.170 ( -0.081 -0.317 -3.739) 3.754 2.234 ( 3.316 -1.530 -3.261) 4.896 2.314 ( 5.309 1.390 -2.493) 6.027 2.354 ( 0.551 -0.323 -5.706) 5.742 2.510 ( -1.414 -0.619 1.088) 1.888 2.606 ( 2.304 -0.072 -0.093) 2.307 2.636 ( 1.567 -0.332 0.608) 1.713 2.658 ( 0.452 0.677 -1.020) 1.305 2.684 ( 1.933 3.529 -1.522) 4.301 2.738 ( 1.972 -0.638 -0.454) 2.122 2.815 ( -4.743 -0.857 5.171) 7.069 2.862 ( -0.606 -2.244 1.968) 3.046 2.879 ( -0.158 -2.011 1.110) 2.303 2.900 ( -0.208 -2.727 2.183) 3.499 2.974 ( 4.221 0.452 1.326) 4.447 3.030 ( 0.226 -0.500 -4.344) 4.378 3.076 ( -1.060 -1.476 -1.978) 2.686 3.099 ( -1.121 -0.796 -2.846) 3.161 3.186 ( 5.369 -0.464 0.205) 5.393 3.226 ( -1.228 0.995 -2.300) 2.791 3.240 ( 2.383 0.408 -1.754) 2.987 3.278 ( -0.117 1.310 -1.323) 1.866 3.305 ( 3.415 -0.512 -2.612) 4.330 3.384 ( -1.587 4.899 2.181) 5.592 3.454 ( -1.838 2.008 -1.552) 3.134 3.507 ( -6.371 0.731 0.381) 6.424 3.585 ( -5.466 -3.758 -0.588) 6.659 3.615 ( -1.144 3.291 -2.970) 4.579 3.763 ( 2.836 -1.728 0.380) 3.343 3.797 ( 2.828 -3.704 -0.373) 4.675 3.946 ( -0.683 2.127 5.605) 6.033 3.995 ( -2.378 1.235 3.106) 4.102 4.004 ( -2.918 2.081 3.241) 4.832 4.112 ( -3.657 0.040 4.874) 6.094 4.154 ( -0.627 2.877 3.588) 4.641 4.178 ( -0.394 3.513 0.924) 3.654 4.550 ( 1.246 -0.203 0.950) 1.580 4.643 ( 0.237 2.809 -1.835) 3.364 4.708 ( -0.277 -0.129 0.399) 0.502 4.719 ( -1.630 -1.391 -0.356) 2.172 4.768 ( 3.392 -0.099 2.263) 4.079 4.880 ( 2.361 -0.272 -1.307) 2.713 4.883 ( 0.104 -0.658 2.342) 2.435 5.037 ( -1.039 0.321 -2.826) 3.028 5.342 ( 0.412 -0.587 2.885) 2.973 5.368 ( 0.175 0.170 5.492) 5.498 5.430 ( 0.802 -1.258 -1.222) 1.928 5.485 ( 0.183 -0.222 -1.176) 1.211 5.545 ( 0.961 -0.128 0.696) 1.194 5.579 ( -0.643 -0.678 0.900) 1.297 5.665 ( -0.004 -1.412 0.346) 1.454 5.849 ( -2.154 1.711 -4.520) 5.291 7.701 ( 3.019 0.152 1.878) 3.559 7.788 ( 0.316 -0.027 -2.455) 2.475 8.232 ( -1.902 -0.168 2.795) 3.385 8.262 ( -2.970 0.015 0.674) 3.045 8.451 ( 0.636 0.046 1.079) 1.253 8.456 ( 1.825 0.132 1.834) 2.591 8.607 ( -0.128 0.591 -5.019) 5.055 8.625 ( -0.411 -0.072 -6.597) 6.610 9.026 ( 0.909 0.415 2.347) 2.551 9.156 ( -1.107 1.670 -2.329) 3.072 9.372 ( -0.390 -0.509 1.431) 1.568 9.413 ( -1.812 0.474 -0.823) 2.046 ======================= Grid point 77 (30/45) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 7.445 0.111 14.256) 16.084 1.473 ( -5.843 -2.107 9.853) 11.647 1.563 ( 5.188 -2.341 13.695) 14.831 1.699 ( -7.651 0.920 7.747) 10.927 1.941 ( -1.390 -4.915 -0.111) 5.109 1.960 ( 4.149 1.100 3.570) 5.583 1.968 ( 2.164 1.458 -4.729) 5.402 1.997 ( -2.532 -2.185 -1.795) 3.796 2.198 ( 2.490 -1.539 -2.470) 3.830 2.269 ( -2.158 2.026 -3.523) 4.602 2.332 ( 3.353 -0.897 -3.356) 4.828 2.379 ( -0.496 0.575 -3.482) 3.564 2.547 ( 3.396 -1.111 1.618) 3.923 2.598 ( -2.154 0.807 0.218) 2.311 2.646 ( 0.758 -0.845 0.801) 1.389 2.658 ( 1.188 2.740 -0.073) 2.987 2.685 ( 3.129 1.274 0.349) 3.397 2.746 ( -5.333 -0.869 1.812) 5.700 2.810 ( 4.058 -0.559 0.160) 4.099 2.855 ( -2.665 -1.405 0.486) 3.051 2.933 ( 0.848 -3.618 -0.171) 3.720 2.964 ( 1.655 -2.213 0.991) 2.936 3.001 ( 2.440 1.319 2.596) 3.799 3.053 ( -0.042 -0.164 -0.261) 0.312 3.080 ( -0.217 -3.553 -0.978) 3.691 3.125 ( 0.957 -1.575 -4.156) 4.546 3.203 ( -0.566 0.004 -2.429) 2.494 3.241 ( -0.968 3.967 1.974) 4.536 3.244 ( 1.277 0.716 0.462) 1.535 3.270 ( -0.766 2.333 -0.280) 2.471 3.319 ( 2.480 0.392 1.834) 3.110 3.392 ( 2.819 1.517 0.808) 3.302 3.397 ( -2.820 -1.894 -1.218) 3.608 3.420 ( 2.026 -0.093 -1.457) 2.497 3.507 ( -6.497 -0.554 -1.893) 6.790 3.529 ( -4.364 4.127 -2.346) 6.449 3.813 ( 0.298 -2.409 1.762) 3.000 3.851 ( 0.133 0.772 4.543) 4.611 3.895 ( 0.206 -0.034 -1.760) 1.772 3.954 ( 0.107 0.601 1.824) 1.923 4.019 ( -0.560 0.038 0.872) 1.037 4.045 ( -2.507 -1.859 1.988) 3.701 4.094 ( -1.822 1.722 2.872) 3.812 4.116 ( 0.245 4.863 1.439) 5.077 4.579 ( 0.954 -1.360 -0.253) 1.681 4.611 ( -0.049 2.348 -1.225) 2.649 4.709 ( 0.431 0.245 -0.068) 0.500 4.713 ( -0.981 -0.877 -0.319) 1.354 4.824 ( 3.686 0.384 3.166) 4.874 4.866 ( -2.592 -0.833 3.863) 4.726 4.943 ( 3.936 -0.108 -2.951) 4.921 5.001 ( -2.899 0.391 -2.820) 4.063 5.357 ( -0.026 -1.038 3.787) 3.927 5.366 ( 0.339 0.826 4.772) 4.855 5.460 ( 0.572 -1.395 -1.073) 1.850 5.482 ( -0.265 0.828 -1.305) 1.568 5.566 ( 1.273 0.005 0.839) 1.525 5.578 ( -0.722 -0.609 1.122) 1.467 5.704 ( 1.508 -2.926 -0.951) 3.427 5.778 ( -2.763 2.842 -2.753) 4.826 7.752 ( 3.349 0.270 0.011) 3.359 7.785 ( -1.135 -0.186 -1.640) 2.003 8.208 ( -0.938 -0.195 2.635) 2.804 8.218 ( -1.953 0.113 1.958) 2.768 8.464 ( 0.773 -0.184 0.229) 0.827 8.472 ( 0.382 0.305 0.174) 0.519 8.604 ( 0.762 0.436 -4.655) 4.738 8.615 ( -0.984 -0.171 -5.399) 5.490 9.047 ( 1.948 -0.503 1.460) 2.486 9.100 ( -2.418 2.031 -0.265) 3.169 9.374 ( -0.134 -0.581 0.493) 0.773 9.385 ( -0.880 0.334 -0.262) 0.977 ======================= Grid point 81 (31/45) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 10.815 -0.000 16.339) 19.594 1.443 ( 2.099 -0.000 9.034) 9.275 1.537 ( 2.830 -0.000 12.238) 12.561 1.704 ( -5.180 0.000 4.285) 6.722 1.852 ( -3.518 0.000 4.742) 5.905 1.937 ( -2.374 0.000 -2.626) 3.541 1.954 ( 4.938 -0.000 0.429) 4.957 2.019 ( 5.158 -0.000 -0.934) 5.242 2.201 ( 3.450 -0.000 -3.690) 5.051 2.277 ( 3.489 -0.000 -2.732) 4.431 2.336 ( -0.929 0.000 -4.084) 4.188 2.387 ( -0.252 0.000 -3.040) 3.050 2.528 ( 4.421 -0.000 1.813) 4.778 2.589 ( -4.107 0.000 2.649) 4.887 2.671 ( 2.961 -0.000 -4.583) 5.457 2.683 ( 0.894 -0.000 -1.418) 1.676 2.724 ( -3.239 0.000 6.267) 7.055 2.759 ( 0.685 -0.000 3.041) 3.118 2.793 ( 5.127 -0.000 -0.605) 5.162 2.833 ( -1.375 0.000 2.340) 2.714 2.859 ( 1.452 -0.000 3.288) 3.594 2.889 ( 1.537 -0.000 0.220) 1.553 3.038 ( 4.002 -0.000 0.190) 4.006 3.041 ( -1.611 0.000 -3.299) 3.671 3.068 ( -1.567 0.000 -4.358) 4.631 3.069 ( 3.501 -0.000 -3.807) 5.172 3.203 ( -1.317 0.000 -2.370) 2.711 3.265 ( -1.214 0.000 -2.194) 2.507 3.281 ( 1.480 -0.000 -0.192) 1.492 3.297 ( 6.893 -0.000 1.227) 7.002 3.349 ( -2.507 0.000 3.638) 4.418 3.386 ( 1.718 -0.000 -0.840) 1.913 3.428 ( -3.475 0.000 -0.431) 3.502 3.451 ( -2.011 0.000 -2.189) 2.973 3.476 ( -3.581 0.000 -0.950) 3.705 3.592 ( -3.502 0.000 -1.921) 3.994 3.783 ( -0.138 0.000 1.498) 1.504 3.814 ( 2.408 -0.000 0.574) 2.475 3.941 ( -2.144 0.000 4.373) 4.870 3.954 ( -1.936 0.000 0.180) 1.944 3.983 ( -7.641 0.000 4.086) 8.665 3.984 ( -3.343 0.000 5.089) 6.089 4.144 ( -3.209 0.000 1.414) 3.507 4.191 ( -1.734 0.000 0.144) 1.740 4.553 ( -0.268 0.000 0.601) 0.658 4.632 ( -3.004 0.000 -2.185) 3.715 4.714 ( 1.482 -0.000 0.350) 1.523 4.723 ( 1.759 -0.000 -0.389) 1.801 4.831 ( 4.212 -0.000 3.034) 5.191 4.853 ( -2.075 0.000 4.102) 4.597 4.940 ( 3.568 -0.000 -2.439) 4.322 5.006 ( -3.184 0.000 -3.422) 4.675 5.342 ( -0.016 0.000 3.508) 3.508 5.376 ( 0.652 -0.000 4.718) 4.763 5.442 ( 1.568 -0.000 -0.940) 1.828 5.499 ( 1.237 -0.000 -1.682) 2.088 5.561 ( -0.748 0.000 1.280) 1.483 5.576 ( 2.803 -0.000 -0.628) 2.872 5.653 ( -0.102 0.000 1.050) 1.055 5.818 ( -2.793 0.000 -3.411) 4.408 7.756 ( 3.317 -0.000 -0.179) 3.322 7.783 ( -1.277 0.000 -1.350) 1.858 8.205 ( -0.848 0.000 2.787) 2.913 8.220 ( -1.868 0.000 1.855) 2.632 8.461 ( 0.516 -0.000 0.377) 0.639 8.477 ( 0.362 -0.000 0.141) 0.389 8.610 ( 0.313 -0.000 -4.965) 4.975 8.613 ( -1.120 0.000 -5.239) 5.357 9.040 ( 0.575 -0.000 2.136) 2.212 9.131 ( -3.574 0.000 -1.045) 3.724 9.366 ( 0.202 -0.000 0.859) 0.883 9.391 ( -0.860 0.000 -0.588) 1.042 ======================= Grid point 82 (32/45) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -1.075 3.065 9.884) 10.405 1.553 ( 11.245 2.965 11.456) 16.325 1.624 ( -3.803 1.579 11.843) 12.538 1.671 ( 9.976 -0.849 9.816) 14.021 1.830 ( -3.773 -5.262 6.917) 9.474 1.936 ( 1.047 -0.443 -4.784) 4.917 2.020 ( 2.556 -1.123 -1.592) 3.213 2.077 ( 4.294 3.276 -5.007) 7.365 2.242 ( 1.159 1.738 -1.256) 2.437 2.278 ( 0.105 1.974 -3.785) 4.270 2.347 ( -0.958 -0.262 -0.443) 1.087 2.366 ( -0.170 -0.466 -3.556) 3.591 2.531 ( -3.644 -1.462 3.544) 5.289 2.579 ( 0.843 0.119 0.150) 0.865 2.620 ( -5.385 -0.604 -0.263) 5.425 2.668 ( -1.150 0.947 0.570) 1.595 2.743 ( 1.457 4.004 0.616) 4.305 2.770 ( 4.694 0.808 -0.946) 4.856 2.803 ( -1.020 -0.914 0.787) 1.579 2.876 ( 3.023 0.448 1.398) 3.361 2.920 ( 2.814 -1.544 0.401) 3.235 2.963 ( 3.123 -4.138 0.657) 5.226 3.033 ( -0.551 0.003 -1.215) 1.334 3.046 ( 0.815 -0.462 -1.179) 1.506 3.072 ( 1.248 1.759 3.048) 3.733 3.140 ( 3.248 -1.821 -2.967) 4.761 3.197 ( 0.507 -0.428 -0.938) 1.149 3.240 ( -1.646 1.382 -2.779) 3.513 3.269 ( -3.361 3.000 2.582) 5.192 3.298 ( -1.753 0.559 1.078) 2.133 3.310 ( -1.860 0.617 -0.305) 1.984 3.348 ( -1.534 2.168 0.493) 2.701 3.394 ( -2.622 -1.406 -1.651) 3.403 3.464 ( 2.645 -0.179 -0.112) 2.653 3.517 ( 6.296 0.962 -0.249) 6.373 3.529 ( -0.479 2.794 -2.836) 4.009 3.780 ( -0.407 -2.544 3.550) 4.386 3.846 ( -0.884 -0.604 3.314) 3.483 3.865 ( -3.388 -1.461 -1.073) 3.843 3.914 ( -3.068 -1.532 3.127) 4.641 3.944 ( -2.986 -4.341 -0.458) 5.289 3.982 ( -0.900 -3.233 1.504) 3.678 4.070 ( -4.050 1.123 1.253) 4.386 4.143 ( -2.256 1.852 -0.994) 3.083 4.551 ( -1.119 -1.278 -0.213) 1.712 4.585 ( -3.377 -0.753 -1.590) 3.808 4.730 ( 1.692 1.458 0.480) 2.284 4.751 ( 2.251 1.006 -0.654) 2.551 4.816 ( -2.687 -0.183 3.275) 4.241 4.886 ( 2.994 0.514 3.436) 4.587 4.945 ( -4.045 0.174 -3.358) 5.260 4.988 ( 2.104 -0.529 -1.687) 2.749 5.344 ( -0.053 -0.559 4.673) 4.707 5.380 ( 0.061 0.523 4.254) 4.287 5.473 ( 2.196 0.107 -1.040) 2.432 5.503 ( 0.361 1.441 -1.534) 2.135 5.557 ( -0.327 -0.394 1.969) 2.034 5.609 ( 2.018 1.597 -0.269) 2.588 5.684 ( 1.311 -3.342 -0.561) 3.634 5.773 ( -1.343 1.450 -2.527) 3.208 7.745 ( -3.392 -0.178 0.300) 3.409 7.790 ( 0.915 0.104 -2.118) 2.309 8.213 ( 1.103 0.136 2.394) 2.639 8.216 ( 2.050 -0.071 2.144) 2.968 8.464 ( -0.447 -0.236 0.190) 0.540 8.468 ( -1.140 0.074 -0.036) 1.143 8.593 ( -1.419 -0.283 -4.146) 4.391 8.619 ( 0.727 0.067 -5.641) 5.688 9.052 ( 0.279 -1.214 0.948) 1.565 9.061 ( -4.168 0.368 0.331) 4.197 9.378 ( 1.137 -0.138 0.294) 1.182 9.389 ( 0.671 0.387 -0.046) 0.776 ======================= Grid point 83 (33/45) ======================= q-point: (-0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.736 5.605 13.850) 14.960 1.523 ( -2.646 5.568 14.643) 15.888 1.677 ( 9.588 4.050 6.525) 12.285 1.827 ( 7.172 -0.560 3.249) 7.894 1.846 ( -1.835 -4.357 8.440) 9.674 1.933 ( -1.731 2.454 -0.950) 3.150 2.026 ( -0.009 3.505 -0.666) 3.567 2.080 ( 1.879 2.656 -3.450) 4.743 2.208 ( 0.567 1.835 -2.212) 2.930 2.275 ( -2.846 1.035 -1.515) 3.386 2.297 ( -0.830 1.520 -2.689) 3.199 2.358 ( -1.947 -0.033 -3.567) 4.064 2.510 ( -1.386 -1.036 1.053) 2.026 2.567 ( -1.086 -3.857 1.225) 4.190 2.603 ( -0.486 -0.241 -0.460) 0.712 2.640 ( -1.298 -0.296 1.131) 1.747 2.707 ( 0.476 4.306 -0.109) 4.334 2.759 ( -2.125 1.332 -3.540) 4.338 2.840 ( 3.481 0.478 3.390) 4.882 2.901 ( 0.648 -0.188 1.222) 1.396 2.944 ( -0.156 0.880 -0.484) 1.017 2.979 ( -0.689 3.142 -0.416) 3.243 2.990 ( -0.795 3.345 3.567) 4.954 3.062 ( 0.951 0.600 0.200) 1.143 3.114 ( 0.681 0.149 -1.195) 1.383 3.149 ( -0.130 2.450 -0.633) 2.534 3.195 ( -1.752 1.022 -1.561) 2.559 3.215 ( -0.041 0.817 -0.693) 1.072 3.232 ( 1.010 -0.937 0.004) 1.377 3.265 ( 0.562 -3.035 0.106) 3.088 3.286 ( -1.434 2.718 0.822) 3.182 3.324 ( -3.224 1.084 0.059) 3.401 3.367 ( -1.466 -3.225 -5.119) 6.225 3.457 ( 2.545 -2.137 -1.364) 3.592 3.585 ( 5.305 0.612 0.414) 5.356 3.621 ( 6.576 -0.013 -0.941) 6.643 3.806 ( -2.502 -0.854 1.296) 2.944 3.826 ( 0.621 -3.735 4.702) 6.037 3.888 ( -0.519 0.375 1.281) 1.432 3.909 ( -2.242 -3.728 3.173) 5.384 3.952 ( -3.845 -4.246 2.659) 6.315 4.020 ( 1.461 -6.957 -1.587) 7.283 4.070 ( -1.138 -4.773 0.895) 4.988 4.091 ( -0.377 1.326 -0.954) 1.677 4.540 ( -2.642 -1.158 -0.460) 2.921 4.562 ( -1.334 -2.404 -1.030) 2.936 4.731 ( 1.204 1.705 0.762) 2.222 4.765 ( 1.630 1.544 -0.681) 2.346 4.776 ( -1.913 0.722 2.148) 2.966 4.882 ( -3.266 0.090 -3.208) 4.579 4.912 ( 1.384 1.069 3.752) 4.140 5.020 ( 0.861 -0.919 -1.423) 1.900 5.353 ( 0.041 -0.798 5.693) 5.749 5.366 ( -0.471 0.976 3.715) 3.870 5.480 ( -0.246 2.082 -1.362) 2.500 5.498 ( 1.471 0.810 -1.050) 1.981 5.553 ( -0.247 0.226 2.200) 2.226 5.607 ( 0.702 1.620 0.346) 1.799 5.715 ( -0.345 1.241 -0.777) 1.504 5.780 ( 1.734 -2.649 -3.575) 4.775 7.695 ( -2.946 -0.258 1.873) 3.501 7.789 ( -0.492 0.038 -2.943) 2.984 8.239 ( 2.012 0.305 2.427) 3.167 8.261 ( 3.098 -0.048 0.852) 3.214 8.449 ( -1.218 -0.148 1.085) 1.638 8.450 ( -1.466 -0.232 1.422) 2.055 8.584 ( -0.594 -0.945 -4.395) 4.534 8.627 ( 0.318 0.025 -6.738) 6.745 9.011 ( -2.121 -0.610 1.267) 2.545 9.086 ( 0.416 -3.044 -0.880) 3.196 9.392 ( 0.652 0.858 0.755) 1.316 9.401 ( 1.274 -0.260 -0.125) 1.306 ======================= Grid point 84 (34/45) ======================= q-point: (-0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 5.101 17.135) 17.878 1.413 ( 0.000 6.532 16.144) 17.415 1.734 ( 0.000 3.207 -0.735) 3.290 1.822 ( 0.000 4.676 6.301) 7.847 1.868 ( -0.000 -3.450 10.781) 11.320 1.876 ( 0.000 4.194 -4.406) 6.083 2.032 ( 0.000 1.236 -0.320) 1.277 2.039 ( 0.000 2.613 2.947) 3.938 2.202 ( 0.000 2.118 -3.663) 4.231 2.210 ( 0.000 1.455 -4.294) 4.534 2.253 ( 0.000 1.172 1.151) 1.642 2.355 ( -0.000 -0.311 -6.771) 6.779 2.529 ( -0.000 -2.053 -1.068) 2.314 2.584 ( 0.000 1.608 1.401) 2.133 2.622 ( -0.000 -4.328 0.376) 4.345 2.632 ( 0.000 0.761 0.631) 0.988 2.652 ( 0.000 1.953 -0.830) 2.123 2.732 ( 0.000 0.302 -3.508) 3.521 2.883 ( -0.000 -0.518 3.856) 3.891 2.887 ( 0.000 2.069 8.405) 8.656 2.924 ( 0.000 2.332 -1.578) 2.816 2.925 ( 0.000 1.557 0.417) 1.612 2.936 ( 0.000 4.273 0.095) 4.274 3.051 ( 0.000 1.651 -2.171) 2.727 3.111 ( 0.000 2.633 -0.019) 2.633 3.120 ( 0.000 0.789 -2.260) 2.394 3.149 ( 0.000 1.403 -0.686) 1.561 3.215 ( -0.000 -0.125 -3.132) 3.135 3.237 ( -0.000 -1.823 0.146) 1.829 3.244 ( 0.000 0.991 -2.770) 2.942 3.286 ( 0.000 0.252 -2.123) 2.138 3.334 ( -0.000 -4.579 0.658) 4.626 3.424 ( -0.000 -4.797 -2.439) 5.381 3.534 ( -0.000 -4.523 -3.818) 5.919 3.606 ( 0.000 1.837 1.048) 2.115 3.710 ( -0.000 -1.298 -3.138) 3.396 3.731 ( 0.000 5.688 2.409) 6.177 3.830 ( 0.000 4.111 0.534) 4.145 3.919 ( -0.000 -3.127 5.826) 6.612 3.950 ( -0.000 -8.614 7.936) 11.712 4.007 ( -0.000 -4.045 2.065) 4.542 4.056 ( -0.000 -1.802 1.389) 2.275 4.133 ( -0.000 -4.761 0.459) 4.783 4.140 ( -0.000 -4.678 0.927) 4.769 4.529 ( -0.000 -0.888 0.682) 1.120 4.591 ( -0.000 -3.650 -1.339) 3.888 4.734 ( 0.000 0.888 1.002) 1.339 4.734 ( 0.000 1.158 1.899) 2.224 4.762 ( 0.000 1.764 -0.755) 1.918 4.850 ( 0.000 0.153 -3.746) 3.749 4.906 ( 0.000 1.333 4.230) 4.435 5.037 ( -0.000 -0.684 -1.849) 1.971 5.348 ( 0.000 0.964 3.114) 3.260 5.363 ( -0.000 -0.549 6.077) 6.102 5.448 ( 0.000 2.236 -1.413) 2.645 5.496 ( 0.000 1.045 -0.592) 1.201 5.545 ( 0.000 0.628 1.307) 1.450 5.595 ( 0.000 1.105 0.501) 1.213 5.688 ( 0.000 2.049 -0.235) 2.063 5.835 ( -0.000 -3.020 -4.581) 5.487 7.673 ( -0.000 -0.220 2.640) 2.649 7.784 ( -0.000 -0.019 -2.969) 2.969 8.253 ( 0.000 0.323 2.549) 2.569 8.291 ( 0.000 0.027 -0.444) 0.444 8.434 ( -0.000 -0.230 3.426) 3.434 8.444 ( -0.000 -0.189 1.282) 1.295 8.595 ( -0.000 -1.207 -4.966) 5.110 8.629 ( 0.000 0.045 -7.230) 7.230 9.007 ( -0.000 -1.039 1.964) 2.221 9.132 ( -0.000 -3.073 -2.299) 3.838 9.385 ( 0.000 0.925 1.401) 1.679 9.420 ( -0.000 -0.746 -0.634) 0.979 ======================= Grid point 87 (35/45) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 2.084 -0.000 8.984) 9.222 1.607 ( -0.265 0.000 13.798) 13.800 1.724 ( -3.827 0.000 10.554) 11.226 1.747 ( 9.844 -0.000 5.881) 11.467 1.831 ( 10.237 -0.000 4.808) 11.310 1.979 ( 2.327 -0.000 0.177) 2.334 2.025 ( -0.541 0.000 -4.823) 4.853 2.153 ( 1.594 -0.000 -3.270) 3.638 2.258 ( -1.079 0.000 1.526) 1.869 2.266 ( -0.884 0.000 -0.623) 1.082 2.338 ( -1.981 0.000 0.068) 1.982 2.354 ( -1.038 0.000 -5.452) 5.550 2.476 ( -1.514 0.000 3.997) 4.274 2.526 ( -4.587 0.000 0.082) 4.588 2.587 ( 0.645 -0.000 -1.172) 1.338 2.649 ( -2.044 0.000 -1.296) 2.420 2.787 ( 0.481 -0.000 -1.437) 1.515 2.799 ( 1.025 -0.000 -0.479) 1.131 2.841 ( 2.553 -0.000 2.405) 3.507 2.902 ( -1.047 0.000 0.711) 1.266 2.954 ( 0.791 -0.000 -2.420) 2.546 2.982 ( 4.878 -0.000 1.345) 5.060 3.035 ( 0.490 -0.000 -0.496) 0.697 3.090 ( 3.692 -0.000 0.606) 3.741 3.098 ( 0.327 -0.000 0.978) 1.031 3.148 ( 0.598 -0.000 1.363) 1.488 3.204 ( -4.679 0.000 2.587) 5.347 3.215 ( 0.036 -0.000 -1.785) 1.786 3.235 ( -2.147 0.000 0.491) 2.202 3.283 ( 4.359 -0.000 -0.450) 4.382 3.301 ( -1.995 0.000 2.154) 2.936 3.356 ( -0.062 0.000 -3.570) 3.570 3.369 ( -0.144 0.000 -1.021) 1.031 3.460 ( -2.450 0.000 -2.805) 3.724 3.595 ( 4.755 -0.000 1.044) 4.868 3.621 ( 5.163 -0.000 -0.218) 5.168 3.723 ( -2.448 0.000 5.703) 6.206 3.798 ( -3.004 0.000 -0.363) 3.026 3.812 ( -4.564 0.000 3.183) 5.564 3.856 ( 1.109 -0.000 0.983) 1.482 3.892 ( -0.674 0.000 -3.395) 3.461 3.936 ( -1.730 0.000 -0.552) 1.816 3.999 ( -4.871 0.000 1.659) 5.146 4.118 ( -1.758 0.000 -3.098) 3.562 4.525 ( -2.978 0.000 -0.959) 3.129 4.527 ( -0.884 0.000 -0.954) 1.301 4.759 ( 0.202 -0.000 0.921) 0.943 4.784 ( -0.982 0.000 2.040) 2.263 4.793 ( 2.083 -0.000 -0.930) 2.281 4.885 ( -2.995 0.000 -2.817) 4.112 4.928 ( 1.315 -0.000 3.000) 3.276 5.003 ( 0.651 -0.000 -0.313) 0.723 5.341 ( 0.045 -0.000 5.733) 5.733 5.380 ( -0.378 0.000 4.229) 4.246 5.512 ( -0.395 0.000 -1.552) 1.602 5.514 ( 2.158 -0.000 -1.084) 2.415 5.554 ( 0.244 -0.000 2.592) 2.604 5.659 ( 0.317 -0.000 1.276) 1.315 5.672 ( 2.156 -0.000 -2.302) 3.154 5.772 ( -0.136 0.000 -2.825) 2.828 7.691 ( -2.898 0.000 1.867) 3.448 7.789 ( -0.593 0.000 -3.244) 3.298 8.244 ( 2.087 -0.000 2.191) 3.026 8.260 ( 3.168 -0.000 0.978) 3.315 8.445 ( -1.644 0.000 1.697) 2.362 8.448 ( -1.132 0.000 0.508) 1.241 8.570 ( -1.038 0.000 -3.989) 4.122 8.627 ( 0.235 -0.000 -6.806) 6.810 9.002 ( -2.907 0.000 0.539) 2.957 9.040 ( -0.282 0.000 -0.010) 0.282 9.398 ( 1.202 -0.000 0.248) 1.227 9.406 ( 0.828 -0.000 0.418) 0.928 ======================= Grid point 88 (36/45) ======================= q-point: (-0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 6.721 11.312) 13.158 1.579 ( 0.000 4.659 14.672) 15.394 1.736 ( -0.000 -5.822 10.592) 12.087 1.823 ( 0.000 2.833 -1.483) 3.198 1.943 ( 0.000 1.259 0.647) 1.416 1.959 ( 0.000 3.765 7.290) 8.205 2.007 ( -0.000 -2.124 -2.259) 3.101 2.130 ( 0.000 3.526 0.291) 3.538 2.251 ( 0.000 1.133 -1.529) 1.903 2.261 ( 0.000 1.726 -2.419) 2.971 2.300 ( 0.000 1.192 0.668) 1.367 2.336 ( -0.000 -0.997 -4.512) 4.621 2.486 ( -0.000 -0.591 -0.423) 0.727 2.499 ( -0.000 -3.923 3.327) 5.144 2.610 ( 0.000 0.245 -1.675) 1.693 2.621 ( -0.000 -0.502 -0.471) 0.689 2.769 ( 0.000 4.471 -0.632) 4.516 2.777 ( 0.000 2.970 -2.140) 3.661 2.864 ( -0.000 -0.583 3.202) 3.254 2.892 ( -0.000 -0.669 1.783) 1.904 2.954 ( 0.000 0.516 -2.380) 2.435 3.013 ( 0.000 1.404 -1.674) 2.185 3.025 ( 0.000 2.748 2.892) 3.989 3.100 ( 0.000 2.253 4.346) 4.896 3.116 ( -0.000 -0.967 -2.006) 2.227 3.139 ( 0.000 0.004 -0.253) 0.253 3.203 ( -0.000 -0.196 -2.496) 2.504 3.214 ( -0.000 -4.267 0.782) 4.338 3.236 ( -0.000 -2.389 2.123) 3.196 3.252 ( 0.000 4.616 1.317) 4.800 3.326 ( 0.000 3.804 -1.216) 3.993 3.331 ( 0.000 3.760 -1.136) 3.928 3.339 ( 0.000 1.790 -5.711) 5.985 3.446 ( -0.000 -2.704 0.375) 2.729 3.642 ( -0.000 -0.320 0.653) 0.727 3.671 ( -0.000 -1.443 -1.021) 1.767 3.750 ( -0.000 -3.674 4.822) 6.062 3.757 ( -0.000 -3.374 3.091) 4.576 3.815 ( -0.000 -3.737 1.817) 4.155 3.884 ( -0.000 -1.802 1.935) 2.645 3.909 ( 0.000 1.471 -0.300) 1.501 3.947 ( -0.000 -7.503 -3.099) 8.117 3.975 ( -0.000 -3.990 0.345) 4.005 4.098 ( 0.000 0.864 -3.117) 3.235 4.503 ( -0.000 -0.667 -0.457) 0.808 4.527 ( -0.000 -1.250 -1.212) 1.741 4.752 ( 0.000 0.419 1.595) 1.649 4.773 ( 0.000 1.217 1.087) 1.632 4.806 ( 0.000 1.230 -0.948) 1.553 4.854 ( 0.000 0.145 -3.239) 3.242 4.934 ( 0.000 0.661 3.591) 3.651 5.014 ( -0.000 -0.844 -0.234) 0.876 5.345 ( -0.000 -0.535 6.136) 6.159 5.372 ( 0.000 0.639 4.084) 4.134 5.499 ( 0.000 1.256 -1.441) 1.912 5.525 ( 0.000 0.927 -0.522) 1.064 5.557 ( 0.000 0.185 2.073) 2.081 5.638 ( 0.000 2.222 0.487) 2.275 5.714 ( -0.000 -1.842 -1.113) 2.152 5.770 ( -0.000 -0.297 -3.507) 3.519 7.668 ( -0.000 -0.143 2.483) 2.487 7.783 ( -0.000 -0.012 -3.445) 3.445 8.261 ( 0.000 0.226 2.119) 2.131 8.291 ( 0.000 0.000 -0.307) 0.307 8.428 ( -0.000 -0.182 3.467) 3.472 8.439 ( -0.000 -0.120 0.918) 0.926 8.566 ( -0.000 -0.741 -4.409) 4.471 8.628 ( -0.000 -0.043 -7.328) 7.328 8.983 ( -0.000 -0.613 0.814) 1.019 9.052 ( -0.000 -2.162 -0.766) 2.294 9.408 ( 0.000 0.390 0.518) 0.648 9.410 ( 0.000 0.108 0.336) 0.353 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.000 0.000 -13.986) 13.986 1.542 ( 0.000 0.000 13.986) 13.986 1.603 ( 0.000 0.000 -11.896) 11.896 1.603 ( 0.000 0.000 11.896) 11.896 1.931 ( 0.000 0.000 -7.668) 7.668 1.931 ( 0.000 0.000 7.668) 7.668 1.995 ( 0.000 0.000 -0.848) 0.848 1.995 ( 0.000 0.000 0.848) 0.848 2.214 ( 0.000 0.000 -6.346) 6.346 2.214 ( 0.000 0.000 6.346) 6.346 2.220 ( 0.000 0.000 -2.869) 2.869 2.220 ( 0.000 0.000 2.869) 2.869 2.561 ( 0.000 0.000 -1.836) 1.836 2.561 ( 0.000 0.000 1.836) 1.836 2.613 ( 0.000 0.000 -3.293) 3.293 2.613 ( 0.000 0.000 3.293) 3.293 2.701 ( 0.000 0.000 -1.507) 1.507 2.701 ( 0.000 0.000 1.507) 1.507 2.818 ( 0.000 0.000 -0.724) 0.724 2.818 ( 0.000 0.000 0.724) 0.724 2.945 ( 0.000 0.000 -1.030) 1.030 2.945 ( 0.000 0.000 1.030) 1.030 3.027 ( 0.000 0.000 -7.281) 7.281 3.027 ( 0.000 0.000 7.281) 7.281 3.091 ( 0.000 0.000 -1.609) 1.609 3.091 ( 0.000 0.000 1.609) 1.609 3.165 ( 0.000 0.000 -9.905) 9.905 3.165 ( 0.000 0.000 9.905) 9.905 3.193 ( 0.000 0.000 -1.163) 1.163 3.193 ( 0.000 0.000 1.163) 1.163 3.306 ( 0.000 0.000 -3.827) 3.827 3.306 ( 0.000 0.000 3.827) 3.827 3.583 ( 0.000 0.000 -5.448) 5.448 3.583 ( 0.000 0.000 5.448) 5.448 3.644 ( 0.000 0.000 -4.165) 4.165 3.644 ( 0.000 0.000 4.165) 4.165 3.651 ( 0.000 0.000 -2.394) 2.394 3.651 ( 0.000 0.000 2.394) 2.394 4.027 ( 0.000 0.000 -0.383) 0.383 4.027 ( 0.000 0.000 0.383) 0.383 4.196 ( 0.000 0.000 -2.179) 2.179 4.196 ( 0.000 0.000 2.179) 2.179 4.210 ( 0.000 0.000 -1.018) 1.018 4.210 ( 0.000 0.000 1.018) 1.018 4.599 ( 0.000 0.000 -3.957) 3.957 4.599 ( 0.000 0.000 3.957) 3.957 4.724 ( 0.000 0.000 -0.077) 0.077 4.724 ( 0.000 0.000 0.077) 0.077 4.778 ( 0.000 0.000 -3.209) 3.209 4.778 ( 0.000 0.000 3.209) 3.209 4.973 ( 0.000 0.000 -4.353) 4.353 4.973 ( 0.000 0.000 4.353) 4.353 5.380 ( 0.000 0.000 -2.067) 2.067 5.380 ( 0.000 0.000 2.067) 2.067 5.448 ( 0.000 0.000 -2.513) 2.513 5.448 ( 0.000 0.000 2.513) 2.513 5.564 ( 0.000 0.000 -1.704) 1.704 5.564 ( 0.000 0.000 1.704) 1.704 5.746 ( 0.000 0.000 -7.131) 7.131 5.746 ( 0.000 0.000 7.131) 7.131 7.731 ( 0.000 0.000 -2.757) 2.757 7.731 ( 0.000 0.000 2.757) 2.757 8.280 ( 0.000 0.000 -0.717) 0.717 8.280 ( 0.000 0.000 0.717) 0.717 8.510 ( 0.000 0.000 -4.720) 4.720 8.510 ( 0.000 0.000 4.720) 4.720 8.513 ( 0.000 0.000 -4.601) 4.601 8.513 ( 0.000 0.000 4.601) 4.601 9.097 ( 0.000 0.000 -4.374) 4.374 9.097 ( 0.000 0.000 4.374) 4.374 9.405 ( 0.000 0.000 -1.605) 1.605 9.405 ( 0.000 0.000 1.605) 1.605 ======================= Grid point 102 (38/45) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.933 -0.464 -9.263) 9.321 1.559 ( 0.933 -0.464 9.263) 9.321 1.657 ( 3.624 -3.383 -8.452) 9.799 1.657 ( 3.624 -3.383 8.452) 9.799 1.905 ( -3.811 -1.996 -5.617) 7.075 1.905 ( -3.811 -1.996 5.617) 7.075 2.004 ( -0.066 -0.645 -0.766) 1.003 2.004 ( -0.066 -0.645 0.766) 1.003 2.189 ( -0.886 -0.150 -5.023) 5.103 2.189 ( -0.886 -0.150 5.023) 5.103 2.275 ( 4.159 0.194 -2.875) 5.059 2.275 ( 4.159 0.194 2.875) 5.059 2.561 ( 0.233 -0.716 -3.400) 3.482 2.561 ( 0.233 -0.716 3.400) 3.482 2.648 ( 1.540 -0.612 -0.574) 1.754 2.648 ( 1.540 -0.612 0.574) 1.754 2.697 ( 3.047 2.917 -2.545) 4.926 2.697 ( 3.047 2.917 2.545) 4.926 2.853 ( 0.410 -2.590 -1.434) 2.989 2.853 ( 0.410 -2.590 1.434) 2.989 2.919 ( -1.946 -0.996 -1.899) 2.896 2.919 ( -1.946 -0.996 1.899) 2.896 3.024 ( -0.918 -0.362 -2.170) 2.384 3.024 ( -0.918 -0.362 2.170) 2.384 3.079 ( -1.441 -1.469 -1.383) 2.479 3.079 ( -1.441 -1.469 1.383) 2.479 3.193 ( 1.322 0.437 -2.086) 2.508 3.193 ( 1.322 0.437 2.086) 2.508 3.235 ( 5.978 -0.600 -4.055) 7.249 3.235 ( 5.978 -0.600 4.055) 7.249 3.308 ( -0.132 -0.215 -4.669) 4.676 3.308 ( -0.132 -0.215 4.669) 4.676 3.479 ( -2.784 5.929 -3.219) 7.298 3.479 ( -2.784 5.929 3.219) 7.298 3.580 ( -5.529 -1.206 -0.624) 5.693 3.580 ( -5.529 -1.206 0.624) 5.693 3.782 ( 4.092 -4.034 -1.305) 5.892 3.782 ( 4.092 -4.034 1.305) 5.892 4.006 ( -1.533 0.186 -0.865) 1.770 4.006 ( -1.533 0.186 0.865) 1.770 4.116 ( -4.895 5.540 -4.733) 8.778 4.116 ( -4.895 5.540 4.733) 8.778 4.189 ( -0.726 2.005 -0.887) 2.310 4.189 ( -0.726 2.005 0.887) 2.310 4.592 ( 0.433 1.180 -2.879) 3.142 4.592 ( 0.433 1.180 2.879) 3.142 4.713 ( -1.083 -0.585 -0.226) 1.252 4.713 ( -1.083 -0.585 0.226) 1.252 4.819 ( 4.007 -0.006 -2.911) 4.952 4.819 ( 4.007 -0.006 2.911) 4.952 4.968 ( -1.257 -0.430 -4.097) 4.307 4.968 ( -1.257 -0.430 4.097) 4.307 5.395 ( 0.815 -0.963 -2.246) 2.576 5.395 ( 0.815 -0.963 2.246) 2.576 5.450 ( -0.167 -0.307 -2.597) 2.620 5.450 ( -0.167 -0.307 2.597) 2.620 5.569 ( 0.211 -0.799 -1.472) 1.688 5.569 ( 0.211 -0.799 1.472) 1.688 5.735 ( -0.819 0.594 -6.071) 6.155 5.735 ( -0.819 0.594 6.071) 6.155 7.742 ( 1.377 0.132 -2.230) 2.624 7.742 ( 1.377 0.132 2.230) 2.624 8.263 ( -1.921 -0.056 -0.540) 1.996 8.263 ( -1.921 -0.056 0.540) 1.996 8.496 ( -0.651 0.263 -1.242) 1.427 8.496 ( -0.651 0.263 1.242) 1.427 8.530 ( 1.145 0.076 -1.091) 1.584 8.530 ( 1.145 0.076 1.091) 1.584 9.091 ( 0.161 1.028 -3.804) 3.944 9.091 ( 0.161 1.028 3.804) 3.944 9.395 ( -1.123 -0.046 -1.002) 1.506 9.395 ( -1.123 -0.046 1.002) 1.506 ======================= Grid point 104 (39/45) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.421 -0.174 -3.450) 3.480 1.575 ( 0.421 -0.174 3.450) 3.480 1.755 ( 2.690 -2.231 -4.017) 5.324 1.755 ( 2.690 -2.231 4.017) 5.324 1.873 ( -2.483 -0.832 -1.717) 3.131 1.873 ( -2.483 -0.832 1.717) 3.131 2.013 ( -0.033 -0.857 -0.751) 1.140 2.013 ( -0.033 -0.857 0.751) 1.140 2.182 ( -0.169 0.208 -2.719) 2.732 2.182 ( -0.169 0.208 2.719) 2.732 2.325 ( 1.828 -0.054 -1.741) 2.525 2.325 ( 1.828 -0.054 1.741) 2.525 2.584 ( 1.535 -0.134 -1.678) 2.278 2.584 ( 1.535 -0.134 1.678) 2.278 2.663 ( -0.709 -0.836 -1.138) 1.581 2.663 ( -0.709 -0.836 1.138) 1.581 2.705 ( 1.794 2.168 -3.166) 4.236 2.705 ( 1.794 2.168 3.166) 4.236 2.852 ( -1.239 -0.484 -1.452) 1.969 2.852 ( -1.239 -0.484 1.452) 1.969 2.932 ( -0.149 -0.759 -1.424) 1.620 2.932 ( -0.149 -0.759 1.424) 1.620 3.048 ( 1.495 -2.030 -0.094) 2.523 3.048 ( 1.495 -2.030 0.094) 2.523 3.078 ( -0.857 -0.952 -1.834) 2.237 3.078 ( -0.857 -0.952 1.834) 2.237 3.223 ( 2.218 -0.579 -2.762) 3.589 3.223 ( 2.218 -0.579 2.762) 3.589 3.296 ( -1.384 0.440 -1.918) 2.406 3.296 ( -1.384 0.440 1.918) 2.406 3.327 ( 3.077 0.886 -2.470) 4.044 3.327 ( 3.077 0.886 2.470) 4.044 3.413 ( 2.550 1.117 -1.222) 3.040 3.413 ( 2.550 1.117 1.222) 3.040 3.493 ( -6.162 -0.239 -1.071) 6.259 3.493 ( -6.162 -0.239 1.071) 6.259 3.844 ( -0.045 -1.575 -2.464) 2.924 3.844 ( -0.045 -1.575 2.464) 2.924 3.939 ( -3.596 4.799 -3.209) 6.802 3.939 ( -3.596 4.799 3.209) 6.802 4.041 ( 1.184 -2.147 -1.502) 2.876 4.041 ( 1.184 -2.147 1.502) 2.876 4.135 ( -1.565 2.925 -0.551) 3.363 4.135 ( -1.565 2.925 0.551) 3.363 4.587 ( 0.323 0.500 -0.986) 1.152 4.587 ( 0.323 0.500 0.986) 1.152 4.709 ( -0.260 -0.245 -0.078) 0.366 4.709 ( -0.260 -0.245 0.078) 0.366 4.884 ( 4.218 0.238 -3.000) 5.182 4.884 ( 4.218 0.238 3.000) 5.182 4.939 ( -3.096 -0.357 -3.467) 4.662 4.939 ( -3.096 -0.357 3.467) 4.662 5.418 ( 0.271 -0.833 -1.605) 1.829 5.418 ( 0.271 -0.833 1.605) 1.829 5.449 ( 0.064 0.288 -1.726) 1.751 5.449 ( 0.064 0.288 1.727) 1.751 5.589 ( 0.412 -0.955 -0.856) 1.346 5.589 ( 0.412 -0.955 0.856) 1.346 5.712 ( -0.707 0.607 -2.750) 2.903 5.712 ( -0.707 0.607 2.750) 2.903 7.761 ( 0.917 0.083 -0.855) 1.256 7.761 ( 0.917 0.083 0.855) 1.256 8.236 ( -1.220 -0.029 -0.199) 1.237 8.236 ( -1.220 -0.029 0.199) 1.237 8.486 ( -0.184 0.162 -0.561) 0.612 8.486 ( -0.184 0.162 0.561) 0.612 8.543 ( 0.478 0.023 -0.486) 0.682 8.543 ( 0.478 0.023 0.486) 0.682 9.079 ( -0.011 0.745 -1.608) 1.772 9.079 ( -0.011 0.745 1.608) 1.772 9.381 ( -0.605 -0.118 -0.211) 0.652 9.381 ( -0.605 -0.118 0.211) 0.652 ======================= Grid point 112 (40/45) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 1.659 -0.000 -1.961) 2.568 1.583 ( 1.659 -0.000 1.961) 2.568 1.707 ( 4.996 -0.000 -2.215) 5.465 1.707 ( 4.996 -0.000 2.215) 5.465 1.872 ( 1.430 -0.000 -1.972) 2.436 1.872 ( 1.430 -0.000 1.972) 2.436 1.980 ( -1.704 0.000 -3.444) 3.842 1.980 ( -1.704 0.000 3.444) 3.842 2.192 ( 1.310 -0.000 -3.982) 4.192 2.192 ( 1.310 -0.000 3.982) 4.192 2.333 ( 2.393 -0.000 -2.300) 3.319 2.333 ( 2.393 -0.000 2.300) 3.319 2.584 ( 2.316 -0.000 -3.761) 4.417 2.584 ( 2.316 -0.000 3.761) 4.417 2.646 ( -1.272 0.000 -2.451) 2.761 2.646 ( -1.272 0.000 2.451) 2.761 2.769 ( 2.102 -0.000 -0.926) 2.297 2.769 ( 2.102 -0.000 0.926) 2.297 2.839 ( -1.882 0.000 -3.025) 3.563 2.839 ( -1.882 0.000 3.025) 3.563 2.898 ( 3.241 -0.000 -0.085) 3.242 2.898 ( 3.241 -0.000 0.085) 3.242 3.012 ( 0.567 -0.000 -1.064) 1.206 3.012 ( 0.567 -0.000 1.064) 1.206 3.053 ( -0.710 0.000 -2.228) 2.338 3.053 ( -0.710 0.000 2.228) 2.338 3.226 ( 2.627 -0.000 -6.107) 6.648 3.226 ( 2.627 -0.000 6.107) 6.648 3.291 ( -1.567 0.000 -4.844) 5.091 3.291 ( -1.567 0.000 4.844) 5.091 3.340 ( 5.896 -0.000 -3.241) 6.728 3.340 ( 5.896 -0.000 3.241) 6.728 3.443 ( -3.709 0.000 -2.263) 4.345 3.443 ( -3.709 0.000 2.263) 4.345 3.508 ( -3.821 0.000 -5.574) 6.758 3.508 ( -3.821 0.000 5.574) 6.758 3.809 ( 1.896 -0.000 -0.821) 2.066 3.809 ( 1.896 -0.000 0.821) 2.066 3.968 ( -2.948 0.000 -0.362) 2.971 3.968 ( -2.948 0.000 0.362) 2.971 4.062 ( -6.724 0.000 -0.410) 6.737 4.062 ( -6.724 0.000 0.410) 6.737 4.157 ( -3.371 0.000 -1.951) 3.895 4.157 ( -3.371 0.000 1.951) 3.895 4.585 ( -1.653 0.000 -2.322) 2.850 4.585 ( -1.653 0.000 2.322) 2.850 4.718 ( 1.477 -0.000 -0.151) 1.485 4.718 ( 1.477 -0.000 0.151) 1.485 4.889 ( 4.361 -0.000 -2.761) 5.162 4.889 ( 4.361 -0.000 2.761) 5.162 4.933 ( -2.887 0.000 -3.971) 4.909 4.933 ( -2.887 0.000 3.971) 4.909 5.405 ( 1.158 -0.000 -2.494) 2.750 5.405 ( 1.158 -0.000 2.494) 2.750 5.454 ( 0.736 -0.000 -2.762) 2.858 5.454 ( 0.736 -0.000 2.762) 2.858 5.571 ( 0.840 -0.000 -0.067) 0.843 5.571 ( 0.840 -0.000 0.067) 0.843 5.723 ( -1.097 0.000 -5.457) 5.566 5.723 ( -1.097 0.000 5.457) 5.566 7.762 ( 0.750 -0.000 -0.718) 1.038 7.762 ( 0.750 -0.000 0.718) 1.038 8.235 ( -1.149 0.000 -0.300) 1.188 8.235 ( -1.149 0.000 0.300) 1.188 8.488 ( -0.551 0.000 -0.859) 1.020 8.488 ( -0.551 0.000 0.859) 1.020 8.543 ( 0.417 -0.000 -0.308) 0.518 8.543 ( 0.417 -0.000 0.308) 0.518 9.090 ( -1.247 0.000 -2.667) 2.944 9.090 ( -1.247 0.000 2.667) 2.944 9.380 ( -0.414 0.000 -0.575) 0.709 9.380 ( -0.414 0.000 0.575) 0.709 ======================= Grid point 114 (41/45) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 2.250 1.648 -6.743) 7.297 1.604 ( 2.250 1.648 6.743) 7.297 1.775 ( 2.294 -0.292 -1.488) 2.750 1.775 ( 2.294 -0.292 1.488) 2.750 1.921 ( 4.614 0.839 -6.718) 8.193 1.921 ( 4.614 0.839 6.718) 8.193 1.973 ( -0.140 -1.335 -5.098) 5.272 1.973 ( -0.140 -1.335 5.098) 5.272 2.215 ( 2.127 1.599 -0.775) 2.771 2.215 ( 2.127 1.599 0.775) 2.771 2.341 ( -0.672 0.644 -0.300) 0.978 2.341 ( -0.672 0.644 0.300) 0.978 2.593 ( -1.727 0.459 -1.232) 2.170 2.593 ( -1.727 0.459 1.232) 2.170 2.623 ( -1.909 -1.666 -4.437) 5.109 2.623 ( -1.909 -1.666 4.437) 5.109 2.754 ( 0.121 3.151 -0.381) 3.176 2.754 ( 0.121 3.151 0.381) 3.176 2.852 ( 2.300 -0.478 -3.011) 3.819 2.852 ( 2.300 -0.478 3.011) 3.819 2.937 ( 0.963 -0.021 -1.776) 2.021 2.937 ( 0.963 -0.021 1.776) 2.021 3.047 ( 0.982 -1.105 -1.397) 2.034 3.047 ( 0.982 -1.105 1.397) 2.034 3.082 ( 3.414 -0.943 -2.725) 4.469 3.082 ( 3.414 -0.943 2.725) 4.469 3.242 ( -0.841 -0.874 -2.899) 3.142 3.242 ( -0.841 -0.874 2.899) 3.142 3.276 ( -0.313 1.627 -3.890) 4.228 3.276 ( -0.313 1.627 3.890) 4.228 3.335 ( -2.708 0.143 -2.158) 3.465 3.335 ( -2.708 0.143 2.158) 3.465 3.425 ( -2.841 1.454 -3.610) 4.818 3.425 ( -2.841 1.454 3.610) 4.818 3.506 ( 6.802 0.374 -0.708) 6.849 3.506 ( 6.802 0.374 0.708) 6.849 3.818 ( -0.741 -0.923 -1.541) 1.943 3.818 ( -0.741 -0.923 1.541) 1.943 3.917 ( -3.818 -0.096 -2.330) 4.474 3.917 ( -3.818 -0.096 2.330) 4.474 3.985 ( -2.915 -3.258 -2.250) 4.916 3.985 ( -2.915 -3.258 2.250) 4.916 4.101 ( -3.955 -0.332 -2.563) 4.725 4.101 ( -3.955 -0.332 2.563) 4.725 4.558 ( -2.300 -0.987 -0.970) 2.684 4.558 ( -2.300 -0.987 0.970) 2.684 4.739 ( 1.939 1.205 -0.496) 2.336 4.739 ( 1.939 1.205 0.496) 2.336 4.881 ( -3.722 -0.048 -3.225) 4.925 4.881 ( -3.722 -0.048 3.225) 4.925 4.946 ( 3.061 0.150 -2.584) 4.008 4.946 ( 3.061 0.150 2.584) 4.008 5.426 ( 1.336 0.049 -2.801) 3.104 5.426 ( 1.336 0.049 2.801) 3.104 5.459 ( 0.155 0.597 -2.545) 2.619 5.459 ( 0.155 0.597 2.545) 2.619 5.595 ( 1.407 -0.369 -1.484) 2.077 5.595 ( 1.407 -0.369 1.484) 2.077 5.707 ( -0.461 0.178 -3.326) 3.363 5.707 ( -0.461 0.178 3.326) 3.363 7.759 ( -1.172 -0.066 -1.079) 1.595 7.759 ( -1.172 -0.066 1.079) 1.595 8.237 ( 1.319 0.030 -0.021) 1.319 8.237 ( 1.319 0.030 0.021) 1.319 8.481 ( -0.370 -0.168 -0.057) 0.410 8.481 ( -0.370 -0.168 0.057) 0.410 8.542 ( -0.582 -0.025 -0.726) 0.931 8.542 ( -0.582 -0.025 0.726) 0.931 9.062 ( -2.120 -0.418 -0.170) 2.168 9.062 ( -2.120 -0.418 0.170) 2.168 9.385 ( 1.003 0.133 -0.328) 1.064 9.385 ( 1.003 0.133 0.328) 1.064 ======================= Grid point 116 (42/45) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 1.783 3.079 -10.977) 11.540 1.606 ( 1.783 3.079 10.977) 11.540 1.766 ( -0.565 3.897 -8.704) 9.553 1.766 ( -0.565 3.897 8.704) 9.553 1.969 ( 0.216 -1.767 -4.807) 5.127 1.969 ( 0.216 -1.767 4.807) 5.127 2.002 ( 4.374 2.675 -4.261) 6.667 2.002 ( 4.374 2.675 4.261) 6.667 2.214 ( 1.519 2.090 -3.742) 4.548 2.214 ( 1.519 2.090 3.742) 4.548 2.295 ( -3.314 1.623 -2.759) 4.607 2.295 ( -3.314 1.623 2.759) 4.607 2.565 ( -0.611 -0.587 -2.457) 2.599 2.565 ( -0.611 -0.587 2.457) 2.599 2.621 ( -2.430 -2.809 -3.358) 5.007 2.621 ( -2.430 -2.809 3.358) 5.007 2.709 ( -0.109 3.949 -0.966) 4.067 2.709 ( -0.109 3.949 0.966) 4.067 2.889 ( 2.289 0.465 -1.524) 2.789 2.889 ( 2.289 0.465 1.524) 2.789 2.941 ( -0.458 0.447 -0.982) 1.172 2.941 ( -0.458 0.447 0.982) 1.172 3.058 ( 0.211 0.995 -1.910) 2.164 3.058 ( 0.211 0.995 1.910) 2.164 3.121 ( 2.554 1.055 -3.190) 4.220 3.121 ( 2.554 1.055 3.190) 4.220 3.204 ( -2.640 2.350 -2.351) 4.245 3.204 ( -2.640 2.350 2.351) 4.245 3.251 ( -2.618 -0.187 -3.589) 4.447 3.251 ( -2.618 -0.187 3.589) 4.447 3.313 ( -0.055 -0.997 -1.503) 1.805 3.313 ( -0.055 -0.997 1.503) 1.805 3.373 ( -1.307 0.687 -6.636) 6.799 3.373 ( -1.307 0.687 6.636) 6.799 3.601 ( 5.633 0.613 -1.137) 5.779 3.601 ( 5.633 0.613 1.137) 5.779 3.852 ( 0.065 -0.323 -3.901) 3.915 3.852 ( 0.065 -0.323 3.901) 3.915 3.917 ( 2.451 -5.816 -2.975) 6.978 3.917 ( 2.451 -5.816 2.975) 6.978 4.001 ( -2.703 -4.024 -1.114) 4.974 4.001 ( -2.703 -4.024 1.114) 4.974 4.070 ( -2.530 -4.255 -0.617) 4.988 4.070 ( -2.530 -4.255 0.617) 4.988 4.543 ( -1.846 -1.938 -0.719) 2.772 4.543 ( -1.846 -1.938 0.719) 2.772 4.747 ( 1.738 1.709 -0.916) 2.604 4.747 ( 1.738 1.709 0.916) 2.604 4.824 ( -3.180 0.343 -2.650) 4.153 4.824 ( -3.180 0.343 2.650) 4.153 4.979 ( 1.456 0.263 -2.826) 3.190 4.979 ( 1.456 0.263 2.826) 3.190 5.432 ( -0.008 1.413 -2.205) 2.619 5.432 ( -0.008 1.413 2.205) 2.619 5.454 ( 0.547 0.182 -2.892) 2.949 5.454 ( 0.547 0.182 2.892) 2.949 5.605 ( 0.417 1.324 -1.591) 2.112 5.605 ( 0.417 1.324 1.591) 2.112 5.712 ( 0.473 -0.828 -1.825) 2.059 5.712 ( 0.473 -0.828 1.825) 2.059 7.737 ( -1.516 -0.223 -2.374) 2.826 7.737 ( -1.516 -0.223 2.374) 2.826 8.266 ( 2.004 0.098 -0.390) 2.044 8.266 ( 2.004 0.098 0.390) 2.044 8.484 ( 0.333 -0.508 -1.323) 1.456 8.484 ( 0.333 -0.508 1.323) 1.456 8.527 ( -1.334 -0.132 -2.028) 2.430 8.527 ( -1.334 -0.132 2.028) 2.430 9.050 ( -1.120 -1.791 -2.363) 3.170 9.050 ( -1.120 -1.791 2.363) 3.170 9.400 ( 1.067 0.317 -0.128) 1.120 9.400 ( 1.067 0.317 0.128) 1.120 ======================= Grid point 118 (43/45) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 2.864 -13.623) 13.921 1.581 ( 0.000 2.864 13.623) 13.921 1.685 ( 0.000 5.612 -11.467) 12.766 1.685 ( 0.000 5.612 11.467) 12.766 1.993 ( -0.000 -1.469 -3.696) 3.977 1.993 ( -0.000 -1.469 3.696) 3.977 1.996 ( 0.000 4.440 -6.920) 8.222 1.996 ( 0.000 4.440 6.920) 8.222 2.221 ( 0.000 1.238 -3.278) 3.504 2.221 ( 0.000 1.238 3.278) 3.504 2.225 ( 0.000 0.884 -5.671) 5.740 2.225 ( 0.000 0.884 5.671) 5.740 2.586 ( -0.000 -0.309 -5.491) 5.500 2.586 ( -0.000 -0.309 5.491) 5.500 2.611 ( -0.000 -0.765 -1.273) 1.485 2.611 ( -0.000 -0.765 1.273) 1.485 2.664 ( 0.000 1.471 -2.557) 2.950 2.664 ( 0.000 1.471 2.557) 2.950 2.895 ( 0.000 3.069 -1.669) 3.493 2.895 ( 0.000 3.069 1.669) 3.493 2.927 ( -0.000 -0.941 -0.725) 1.188 2.927 ( -0.000 -0.941 0.725) 1.188 3.047 ( 0.000 1.364 -4.707) 4.900 3.047 ( 0.000 1.364 4.707) 4.900 3.129 ( 0.000 2.577 -1.685) 3.079 3.129 ( 0.000 2.577 1.685) 3.079 3.168 ( 0.000 0.358 -6.775) 6.784 3.168 ( 0.000 0.358 6.775) 6.784 3.194 ( 0.000 0.620 -1.552) 1.671 3.194 ( 0.000 0.620 1.552) 1.671 3.316 ( 0.000 0.942 -5.263) 5.346 3.316 ( 0.000 0.942 5.263) 5.346 3.410 ( -0.000 -6.350 -4.971) 8.065 3.410 ( -0.000 -6.350 4.971) 8.065 3.648 ( 0.000 0.263 -2.930) 2.941 3.648 ( 0.000 0.263 2.930) 2.941 3.805 ( 0.000 4.829 -3.321) 5.861 3.805 ( 0.000 4.829 3.321) 5.861 4.002 ( -0.000 -2.002 -2.376) 3.107 4.002 ( -0.000 -2.002 2.376) 3.107 4.086 ( -0.000 -7.910 -5.100) 9.412 4.086 ( -0.000 -7.910 5.100) 9.412 4.113 ( -0.000 -6.521 -3.152) 7.243 4.113 ( -0.000 -6.521 3.152) 7.243 4.557 ( -0.000 -2.474 -1.909) 3.125 4.557 ( -0.000 -2.474 1.909) 3.125 4.748 ( 0.000 1.529 -0.659) 1.665 4.748 ( 0.000 1.529 0.659) 1.665 4.783 ( 0.000 0.506 -2.979) 3.022 4.783 ( 0.000 0.506 2.979) 3.022 4.985 ( 0.000 0.564 -3.473) 3.519 4.985 ( 0.000 0.564 3.473) 3.519 5.407 ( 0.000 1.791 -2.684) 3.227 5.407 ( 0.000 1.791 2.684) 3.227 5.458 ( 0.000 0.259 -3.250) 3.260 5.458 ( 0.000 0.259 3.250) 3.260 5.584 ( 0.000 1.751 -1.854) 2.550 5.584 ( 0.000 1.751 1.854) 2.550 5.731 ( -0.000 -1.077 -4.902) 5.019 5.731 ( -0.000 -1.077 4.902) 5.019 7.727 ( -0.000 -0.263 -2.818) 2.831 7.727 ( -0.000 -0.263 2.818) 2.831 8.282 ( 0.000 0.124 -0.650) 0.661 8.282 ( 0.000 0.124 0.650) 0.661 8.500 ( -0.000 -0.659 -4.278) 4.328 8.500 ( -0.000 -0.659 4.278) 4.328 8.512 ( -0.000 -0.108 -4.737) 4.739 8.512 ( -0.000 -0.108 4.737) 4.739 9.068 ( -0.000 -2.028 -3.719) 4.236 9.068 ( -0.000 -2.028 3.719) 4.236 9.406 ( 0.000 0.152 -0.801) 0.815 9.406 ( 0.000 0.152 0.801) 0.815 ======================= Grid point 124 (44/45) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 3.419 -0.000 -9.956) 10.526 1.670 ( 3.419 -0.000 9.956) 10.526 1.819 ( 2.671 -0.000 -6.442) 6.974 1.819 ( 2.671 -0.000 6.442) 6.974 1.901 ( -1.868 0.000 -7.629) 7.855 1.901 ( -1.868 0.000 7.629) 7.855 2.065 ( 6.300 -0.000 -5.884) 8.621 2.065 ( 6.300 -0.000 5.884) 8.621 2.259 ( 1.186 -0.000 -1.617) 2.005 2.259 ( 1.186 -0.000 1.617) 2.005 2.318 ( -2.481 0.000 -1.991) 3.181 2.318 ( -2.481 0.000 1.991) 3.181 2.552 ( -2.133 0.000 -2.114) 3.003 2.552 ( -2.133 0.000 2.114) 3.003 2.576 ( -2.441 0.000 -5.418) 5.942 2.576 ( -2.441 0.000 5.418) 5.942 2.781 ( 0.349 -0.000 -0.683) 0.767 2.781 ( 0.349 -0.000 0.683) 0.767 2.894 ( 2.162 -0.000 -2.738) 3.489 2.894 ( 2.162 -0.000 2.738) 3.489 2.953 ( 1.061 -0.000 -3.195) 3.367 2.953 ( 1.061 -0.000 3.195) 3.367 3.053 ( 0.897 -0.000 -2.588) 2.739 3.053 ( 0.897 -0.000 2.588) 2.739 3.142 ( 3.043 -0.000 -3.302) 4.490 3.142 ( 3.043 -0.000 3.302) 4.490 3.197 ( -2.100 0.000 -1.893) 2.827 3.197 ( -2.100 0.000 1.893) 2.827 3.275 ( -2.243 0.000 -3.978) 4.567 3.275 ( -2.243 0.000 3.978) 4.567 3.326 ( 0.738 -0.000 -0.816) 1.101 3.326 ( 0.738 -0.000 0.816) 1.101 3.410 ( -0.065 0.000 -2.499) 2.500 3.410 ( -0.065 0.000 2.499) 2.500 3.609 ( 5.245 -0.000 -0.717) 5.294 3.609 ( 5.245 -0.000 0.717) 5.294 3.803 ( -1.361 0.000 -2.007) 2.425 3.803 ( -1.361 0.000 2.007) 2.425 3.838 ( -1.922 0.000 -4.357) 4.762 3.838 ( -1.922 0.000 4.357) 4.762 3.907 ( -4.249 0.000 -4.262) 6.018 3.907 ( -4.249 0.000 4.262) 6.018 4.038 ( -3.088 0.000 -3.174) 4.428 4.038 ( -3.088 0.000 3.174) 4.428 4.516 ( -1.912 0.000 -0.084) 1.914 4.516 ( -1.912 0.000 0.084) 1.914 4.774 ( 1.378 -0.000 -0.842) 1.615 4.774 ( 1.378 -0.000 0.842) 1.615 4.830 ( -2.557 0.000 -2.557) 3.616 4.830 ( -2.557 0.000 2.557) 3.616 4.982 ( 1.406 -0.000 -1.971) 2.422 4.982 ( 1.406 -0.000 1.971) 2.422 5.449 ( 1.093 -0.000 -3.015) 3.207 5.449 ( 1.093 -0.000 3.015) 3.207 5.462 ( -0.178 0.000 -1.650) 1.660 5.462 ( -0.178 0.000 1.650) 1.660 5.617 ( 1.311 -0.000 -3.137) 3.399 5.617 ( 1.311 -0.000 3.137) 3.399 5.705 ( 0.048 -0.000 -3.460) 3.460 5.705 ( 0.048 -0.000 3.460) 3.460 7.733 ( -1.592 0.000 -2.468) 2.936 7.733 ( -1.592 0.000 2.468) 2.936 8.267 ( 2.052 -0.000 -0.273) 2.070 8.267 ( 2.052 -0.000 0.273) 2.070 8.477 ( 0.153 -0.000 -1.152) 1.162 8.477 ( 0.153 -0.000 1.152) 1.162 8.525 ( -1.449 0.000 -2.374) 2.781 8.525 ( -1.449 0.000 2.374) 2.781 9.023 ( -1.851 0.000 -1.338) 2.283 9.023 ( -1.851 0.000 1.338) 2.283 9.405 ( 1.134 -0.000 -0.343) 1.185 9.405 ( 1.134 -0.000 0.343) 1.185 ======================= Grid point 126 (45/45) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.46e-03 1.46e-03 1.46e-03 1.46e-03 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 3.597 -11.785) 12.322 1.674 ( 0.000 3.597 11.785) 12.322 1.823 ( 0.000 3.640 -9.823) 10.476 1.823 ( 0.000 3.640 9.823) 10.476 1.908 ( -0.000 -3.778 -7.117) 8.058 1.908 ( -0.000 -3.778 7.117) 8.058 2.105 ( 0.000 2.918 -4.875) 5.681 2.105 ( 0.000 2.918 4.875) 5.681 2.257 ( 0.000 1.183 -2.971) 3.198 2.257 ( 0.000 1.183 2.971) 3.198 2.277 ( 0.000 1.826 -2.864) 3.396 2.277 ( 0.000 1.826 2.864) 3.396 2.550 ( -0.000 -1.060 -5.630) 5.729 2.550 ( -0.000 -1.060 5.630) 5.729 2.563 ( -0.000 -2.112 -2.982) 3.654 2.563 ( -0.000 -2.112 2.982) 3.654 2.762 ( 0.000 3.339 -0.245) 3.348 2.762 ( 0.000 3.339 0.245) 3.348 2.911 ( -0.000 -0.293 -1.908) 1.931 2.911 ( -0.000 -0.293 1.908) 1.931 2.951 ( 0.000 1.664 -4.128) 4.451 2.951 ( 0.000 1.664 4.128) 4.451 3.065 ( -0.000 -0.263 -2.396) 2.410 3.065 ( -0.000 -0.263 2.396) 2.410 3.158 ( 0.000 0.035 -1.865) 1.865 3.158 ( 0.000 0.035 1.865) 1.865 3.180 ( 0.000 0.256 -4.198) 4.206 3.180 ( 0.000 0.256 4.198) 4.206 3.276 ( -0.000 -2.096 -2.735) 3.446 3.276 ( -0.000 -2.096 2.735) 3.446 3.287 ( 0.000 5.062 -2.180) 5.511 3.287 ( 0.000 5.062 2.180) 5.511 3.396 ( 0.000 2.826 -6.089) 6.712 3.396 ( 0.000 2.826 6.089) 6.712 3.653 ( 0.000 0.031 -0.762) 0.762 3.653 ( 0.000 0.031 0.762) 0.762 3.853 ( -0.000 -2.377 -4.441) 5.037 3.853 ( -0.000 -2.377 4.441) 5.037 3.856 ( -0.000 -7.645 -5.710) 9.542 3.856 ( -0.000 -7.645 5.710) 9.542 3.875 ( -0.000 -3.678 -3.551) 5.113 3.875 ( -0.000 -3.678 3.551) 5.113 4.016 ( -0.000 -0.807 -3.695) 3.783 4.016 ( -0.000 -0.807 3.695) 3.783 4.507 ( -0.000 -1.085 -0.751) 1.319 4.507 ( -0.000 -1.085 0.751) 1.319 4.782 ( 0.000 0.804 -1.431) 1.641 4.782 ( 0.000 0.804 1.431) 1.641 4.803 ( 0.000 0.683 -2.005) 2.118 4.803 ( 0.000 0.683 2.005) 2.118 4.992 ( 0.000 0.054 -2.063) 2.063 4.992 ( 0.000 0.054 2.063) 2.063 5.449 ( 0.000 1.072 -3.469) 3.631 5.449 ( 0.000 1.072 3.469) 3.631 5.461 ( 0.000 0.113 -5.078) 5.079 5.461 ( 0.000 0.113 5.078) 5.079 5.624 ( 0.000 0.653 -2.998) 3.068 5.624 ( 0.000 0.653 2.998) 3.068 5.708 ( -0.000 -0.326 -1.927) 1.955 5.708 ( -0.000 -0.326 1.927) 1.955 7.721 ( -0.000 -0.164 -2.924) 2.929 7.721 ( -0.000 -0.164 2.924) 2.929 8.285 ( 0.000 0.082 -0.494) 0.501 8.285 ( 0.000 0.082 0.494) 0.501 8.485 ( -0.000 -0.407 -3.572) 3.595 8.485 ( -0.000 -0.407 3.572) 3.595 8.508 ( -0.000 -0.122 -4.935) 4.937 8.508 ( -0.000 -0.122 4.935) 4.937 9.017 ( -0.000 -1.366 -2.280) 2.658 9.017 ( -0.000 -1.366 2.280) 2.658 9.413 ( 0.000 0.266 -0.170) 0.316 9.413 ( 0.000 0.266 0.170) 0.316 =================== 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 3/14400 10.0 1242.761 767.692 1466.304 0.000 0.000 0.000 3/14400 20.0 195.285 83.408 209.506 0.000 0.000 -0.000 3/14400 30.0 58.161 22.310 60.235 0.000 0.000 -0.000 3/14400 40.0 28.806 10.667 29.522 0.000 0.000 -0.000 3/14400 50.0 18.150 6.692 18.565 0.000 0.000 -0.000 3/14400 60.0 12.999 4.824 13.311 0.000 0.000 -0.000 3/14400 70.0 10.052 3.765 10.313 0.000 0.000 -0.000 3/14400 80.0 8.173 3.089 8.401 0.000 0.000 -0.000 3/14400 90.0 6.881 2.622 7.086 0.000 0.000 -0.000 3/14400 100.0 5.942 2.279 6.129 0.000 0.000 -0.000 3/14400 110.0 5.232 2.018 5.403 0.000 0.000 -0.000 3/14400 120.0 4.677 1.812 4.835 0.000 0.000 -0.000 3/14400 130.0 4.231 1.645 4.377 0.000 0.000 -0.000 3/14400 140.0 3.864 1.508 4.001 0.000 0.000 -0.000 3/14400 150.0 3.558 1.392 3.687 0.000 0.000 -0.000 3/14400 160.0 3.299 1.293 3.420 0.000 0.000 -0.000 3/14400 170.0 3.076 1.208 3.190 0.000 0.000 -0.000 3/14400 180.0 2.882 1.134 2.990 0.000 0.000 -0.000 3/14400 190.0 2.712 1.068 2.815 0.000 0.000 -0.000 3/14400 200.0 2.561 1.010 2.659 0.000 0.000 -0.000 3/14400 210.0 2.427 0.958 2.521 0.000 0.000 -0.000 3/14400 220.0 2.307 0.911 2.396 0.000 0.000 -0.000 3/14400 230.0 2.198 0.869 2.284 0.000 0.000 -0.000 3/14400 240.0 2.099 0.831 2.182 0.000 0.000 -0.000 3/14400 250.0 2.010 0.796 2.089 0.000 0.000 -0.000 3/14400 260.0 1.927 0.763 2.004 0.000 0.000 -0.000 3/14400 270.0 1.852 0.734 1.925 0.000 0.000 -0.000 3/14400 280.0 1.782 0.706 1.853 0.000 0.000 -0.000 3/14400 290.0 1.717 0.681 1.786 0.000 0.000 -0.000 3/14400 300.0 1.657 0.658 1.724 0.000 0.000 -0.000 3/14400 310.0 1.602 0.636 1.666 0.000 0.000 -0.000 3/14400 320.0 1.549 0.615 1.612 0.000 0.000 -0.000 3/14400 330.0 1.501 0.596 1.561 0.000 0.000 -0.000 3/14400 340.0 1.455 0.578 1.514 0.000 0.000 -0.000 3/14400 350.0 1.412 0.561 1.469 0.000 0.000 -0.000 3/14400 360.0 1.371 0.545 1.427 0.000 0.000 -0.000 3/14400 370.0 1.333 0.530 1.388 0.000 0.000 -0.000 3/14400 380.0 1.297 0.515 1.350 0.000 0.000 -0.000 3/14400 390.0 1.263 0.502 1.315 0.000 0.000 -0.000 3/14400 400.0 1.231 0.489 1.281 0.000 0.000 -0.000 3/14400 410.0 1.200 0.477 1.249 0.000 0.000 -0.000 3/14400 420.0 1.171 0.465 1.219 0.000 0.000 -0.000 3/14400 430.0 1.143 0.454 1.190 0.000 0.000 -0.000 3/14400 440.0 1.117 0.444 1.162 0.000 0.000 -0.000 3/14400 450.0 1.091 0.434 1.136 0.000 0.000 -0.000 3/14400 460.0 1.067 0.424 1.111 0.000 0.000 -0.000 3/14400 470.0 1.044 0.415 1.087 0.000 0.000 -0.000 3/14400 480.0 1.022 0.406 1.064 0.000 0.000 -0.000 3/14400 490.0 1.001 0.398 1.042 0.000 0.000 -0.000 3/14400 500.0 0.981 0.390 1.021 0.000 0.000 -0.000 3/14400 510.0 0.961 0.382 1.001 0.000 0.000 -0.000 3/14400 520.0 0.942 0.375 0.981 0.000 0.000 -0.000 3/14400 530.0 0.924 0.368 0.963 0.000 0.000 -0.000 3/14400 540.0 0.907 0.361 0.945 0.000 0.000 -0.000 3/14400 550.0 0.890 0.354 0.927 0.000 0.000 -0.000 3/14400 560.0 0.874 0.348 0.911 0.000 0.000 -0.000 3/14400 570.0 0.859 0.342 0.894 0.000 0.000 -0.000 3/14400 580.0 0.844 0.336 0.879 0.000 0.000 -0.000 3/14400 590.0 0.829 0.330 0.864 0.000 0.000 -0.000 3/14400 600.0 0.816 0.324 0.849 0.000 0.000 -0.000 3/14400 610.0 0.802 0.319 0.835 0.000 0.000 -0.000 3/14400 620.0 0.789 0.314 0.822 0.000 0.000 -0.000 3/14400 630.0 0.776 0.309 0.809 0.000 0.000 -0.000 3/14400 640.0 0.764 0.304 0.796 0.000 0.000 -0.000 3/14400 650.0 0.752 0.299 0.784 0.000 0.000 -0.000 3/14400 660.0 0.741 0.295 0.772 0.000 0.000 -0.000 3/14400 670.0 0.730 0.290 0.760 0.000 0.000 -0.000 3/14400 680.0 0.719 0.286 0.749 0.000 0.000 -0.000 3/14400 690.0 0.709 0.282 0.738 0.000 0.000 -0.000 3/14400 700.0 0.698 0.278 0.727 0.000 0.000 -0.000 3/14400 710.0 0.688 0.274 0.717 0.000 0.000 -0.000 3/14400 720.0 0.679 0.270 0.707 0.000 0.000 -0.000 3/14400 730.0 0.670 0.266 0.697 0.000 0.000 -0.000 3/14400 740.0 0.660 0.263 0.688 0.000 0.000 -0.000 3/14400 750.0 0.652 0.259 0.679 0.000 0.000 -0.000 3/14400 760.0 0.643 0.256 0.670 0.000 0.000 -0.000 3/14400 770.0 0.635 0.252 0.661 0.000 0.000 -0.000 3/14400 780.0 0.626 0.249 0.653 0.000 0.000 -0.000 3/14400 790.0 0.619 0.246 0.644 0.000 0.000 -0.000 3/14400 800.0 0.611 0.243 0.636 0.000 0.000 -0.000 3/14400 810.0 0.603 0.240 0.628 0.000 0.000 -0.000 3/14400 820.0 0.596 0.237 0.621 0.000 0.000 -0.000 3/14400 830.0 0.589 0.234 0.613 0.000 0.000 -0.000 3/14400 840.0 0.582 0.231 0.606 0.000 0.000 -0.000 3/14400 850.0 0.575 0.229 0.599 0.000 0.000 -0.000 3/14400 860.0 0.568 0.226 0.592 0.000 0.000 -0.000 3/14400 870.0 0.562 0.223 0.585 0.000 0.000 -0.000 3/14400 880.0 0.555 0.221 0.578 0.000 0.000 -0.000 3/14400 890.0 0.549 0.218 0.572 0.000 0.000 -0.000 3/14400 900.0 0.543 0.216 0.565 0.000 0.000 -0.000 3/14400 910.0 0.537 0.214 0.559 0.000 0.000 -0.000 3/14400 920.0 0.531 0.211 0.553 0.000 0.000 -0.000 3/14400 930.0 0.525 0.209 0.547 0.000 0.000 -0.000 3/14400 940.0 0.520 0.207 0.541 0.000 0.000 -0.000 3/14400 950.0 0.514 0.205 0.536 0.000 0.000 -0.000 3/14400 960.0 0.509 0.202 0.530 0.000 0.000 -0.000 3/14400 970.0 0.504 0.200 0.525 0.000 0.000 -0.000 3/14400 980.0 0.498 0.198 0.519 0.000 0.000 -0.000 3/14400 990.0 0.493 0.196 0.514 0.000 0.000 -0.000 3/14400 1000.0 0.488 0.194 0.509 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m558.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:47:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|