----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.700236879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): *1 S 0.09150622704272 0.25000000000000 0.42353118227095 32.065 2 S 0.90849377295728 0.75000000000000 0.57646881772905 32.065 3 S 0.59150622704272 0.25000000000000 0.07646881772905 32.065 4 S 0.40849377295728 0.75000000000000 0.92353118227095 32.065 *5 S 0.96896859076128 0.25000000000000 0.78502818236931 32.065 6 S 0.03103140923872 0.75000000000000 0.21497181763069 32.065 7 S 0.46896859076128 0.25000000000000 0.71497181763069 32.065 8 S 0.53103140923872 0.75000000000000 0.28502818236931 32.065 *9 S 0.37210299005928 0.25000000000000 0.46713185059711 32.065 10 S 0.62789700994072 0.75000000000000 0.53286814940288 32.065 11 S 0.87210299005928 0.25000000000000 0.03286814940289 32.065 12 S 0.12789700994072 0.75000000000000 0.96713185059712 32.065 *13 S 0.20324559275017 0.75000000000000 0.67017308616660 32.065 14 S 0.79675440724983 0.25000000000000 0.32982691383340 32.065 15 S 0.70324559275017 0.75000000000000 0.82982691383340 32.065 16 S 0.29675440724983 0.25000000000000 0.17017308616660 32.065 *17 Ca 0.75988624537853 0.75000000000000 0.16725998587037 40.078 18 Ca 0.24011375462147 0.25000000000000 0.83274001412963 40.078 19 Ca 0.25988624537853 0.75000000000000 0.33274001412963 40.078 20 Ca 0.74011375462147 0.25000000000000 0.66725998587037 40.078 *21 Sc 0.08481659719026 0.25000000000000 0.09634114616917 44.956 22 Sc 0.91518340280974 0.75000000000000 0.90365885383083 44.956 23 Sc 0.58481659719026 0.25000000000000 0.40365885383083 44.956 24 Sc 0.41518340280974 0.75000000000000 0.59634114616917 44.956 *25 Sc 0.44071619383495 0.75000000000000 0.11116391005385 44.956 26 Sc 0.55928380616505 0.25000000000000 0.88883608994615 44.956 27 Sc 0.94071619383495 0.75000000000000 0.38883608994615 44.956 28 Sc 0.05928380616505 0.25000000000000 0.61116391005385 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.700236879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): *1 S 0.09150622704272 0.25000000000000 0.42353118227095 32.065 > 1 2 S 0.90849377295728 0.75000000000000 0.57646881772905 32.065 > 2 3 S 0.59150622704272 0.25000000000000 0.07646881772905 32.065 > 3 4 S 0.40849377295728 0.75000000000000 0.92353118227095 32.065 > 4 *5 S 0.96896859076128 0.25000000000000 0.78502818236931 32.065 > 5 6 S 0.03103140923872 0.75000000000000 0.21497181763069 32.065 > 6 7 S 0.46896859076128 0.25000000000000 0.71497181763069 32.065 > 7 8 S 0.53103140923872 0.75000000000000 0.28502818236931 32.065 > 8 *9 S 0.37210299005928 0.25000000000000 0.46713185059711 32.065 > 9 10 S 0.62789700994072 0.75000000000000 0.53286814940288 32.065 > 10 11 S 0.87210299005928 0.25000000000000 0.03286814940289 32.065 > 11 12 S 0.12789700994072 0.75000000000000 0.96713185059712 32.065 > 12 *13 S 0.20324559275017 0.75000000000000 0.67017308616660 32.065 > 13 14 S 0.79675440724983 0.25000000000000 0.32982691383340 32.065 > 14 15 S 0.70324559275017 0.75000000000000 0.82982691383340 32.065 > 15 16 S 0.29675440724983 0.25000000000000 0.17017308616660 32.065 > 16 *17 Ca 0.75988624537853 0.75000000000000 0.16725998587037 40.078 > 17 18 Ca 0.24011375462147 0.25000000000000 0.83274001412963 40.078 > 18 19 Ca 0.25988624537853 0.75000000000000 0.33274001412963 40.078 > 19 20 Ca 0.74011375462147 0.25000000000000 0.66725998587037 40.078 > 20 *21 Sc 0.08481659719026 0.25000000000000 0.09634114616917 44.956 > 21 22 Sc 0.91518340280974 0.75000000000000 0.90365885383083 44.956 > 22 23 Sc 0.58481659719026 0.25000000000000 0.40365885383083 44.956 > 23 24 Sc 0.41518340280974 0.75000000000000 0.59634114616917 44.956 > 24 *25 Sc 0.44071619383495 0.75000000000000 0.11116391005385 44.956 > 25 26 Sc 0.55928380616505 0.25000000000000 0.88883608994615 44.956 > 26 27 Sc 0.94071619383495 0.75000000000000 0.38883608994615 44.956 > 27 28 Sc 0.05928380616505 0.25000000000000 0.61116391005385 44.956 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.800947519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): *1 S 0.09150622704272 0.06250000000000 0.42353118227095 32.065 > 1 2 S 0.09150622704272 0.31250000000000 0.42353118227095 32.065 > 1 3 S 0.09150622704272 0.56250000000000 0.42353118227095 32.065 > 1 4 S 0.09150622704272 0.81250000000000 0.42353118227095 32.065 > 1 5 S 0.90849377295728 0.18750000000000 0.57646881772905 32.065 > 2 6 S 0.90849377295728 0.43750000000000 0.57646881772905 32.065 > 2 7 S 0.90849377295728 0.68750000000000 0.57646881772905 32.065 > 2 8 S 0.90849377295728 0.93750000000000 0.57646881772905 32.065 > 2 9 S 0.59150622704272 0.06250000000000 0.07646881772905 32.065 > 3 10 S 0.59150622704272 0.31250000000000 0.07646881772905 32.065 > 3 11 S 0.59150622704272 0.56250000000000 0.07646881772905 32.065 > 3 12 S 0.59150622704272 0.81250000000000 0.07646881772905 32.065 > 3 13 S 0.40849377295728 0.18750000000000 0.92353118227095 32.065 > 4 14 S 0.40849377295728 0.43750000000000 0.92353118227095 32.065 > 4 15 S 0.40849377295728 0.68750000000000 0.92353118227095 32.065 > 4 16 S 0.40849377295728 0.93750000000000 0.92353118227095 32.065 > 4 *17 S 0.96896859076128 0.06250000000000 0.78502818236931 32.065 > 5 18 S 0.96896859076128 0.31250000000000 0.78502818236931 32.065 > 5 19 S 0.96896859076128 0.56250000000000 0.78502818236931 32.065 > 5 20 S 0.96896859076128 0.81250000000000 0.78502818236931 32.065 > 5 21 S 0.03103140923872 0.18750000000000 0.21497181763069 32.065 > 6 22 S 0.03103140923872 0.43750000000000 0.21497181763069 32.065 > 6 23 S 0.03103140923872 0.68750000000000 0.21497181763069 32.065 > 6 24 S 0.03103140923872 0.93750000000000 0.21497181763069 32.065 > 6 25 S 0.46896859076128 0.06250000000000 0.71497181763069 32.065 > 7 26 S 0.46896859076128 0.31250000000000 0.71497181763069 32.065 > 7 27 S 0.46896859076128 0.56250000000000 0.71497181763069 32.065 > 7 28 S 0.46896859076128 0.81250000000000 0.71497181763069 32.065 > 7 29 S 0.53103140923872 0.18750000000000 0.28502818236931 32.065 > 8 30 S 0.53103140923872 0.43750000000000 0.28502818236931 32.065 > 8 31 S 0.53103140923872 0.68750000000000 0.28502818236931 32.065 > 8 32 S 0.53103140923872 0.93750000000000 0.28502818236931 32.065 > 8 *33 S 0.37210299005928 0.06250000000000 0.46713185059711 32.065 > 9 34 S 0.37210299005928 0.31250000000000 0.46713185059711 32.065 > 9 35 S 0.37210299005928 0.56250000000000 0.46713185059711 32.065 > 9 36 S 0.37210299005928 0.81250000000000 0.46713185059711 32.065 > 9 37 S 0.62789700994072 0.18750000000000 0.53286814940288 32.065 > 10 38 S 0.62789700994072 0.43750000000000 0.53286814940288 32.065 > 10 39 S 0.62789700994072 0.68750000000000 0.53286814940288 32.065 > 10 40 S 0.62789700994072 0.93750000000000 0.53286814940288 32.065 > 10 41 S 0.87210299005928 0.06250000000000 0.03286814940289 32.065 > 11 42 S 0.87210299005928 0.31250000000000 0.03286814940289 32.065 > 11 43 S 0.87210299005928 0.56250000000000 0.03286814940289 32.065 > 11 44 S 0.87210299005928 0.81250000000000 0.03286814940289 32.065 > 11 45 S 0.12789700994072 0.18750000000000 0.96713185059712 32.065 > 12 46 S 0.12789700994072 0.43750000000000 0.96713185059712 32.065 > 12 47 S 0.12789700994072 0.68750000000000 0.96713185059712 32.065 > 12 48 S 0.12789700994072 0.93750000000000 0.96713185059712 32.065 > 12 *49 S 0.20324559275017 0.18750000000000 0.67017308616660 32.065 > 13 50 S 0.20324559275017 0.43750000000000 0.67017308616660 32.065 > 13 51 S 0.20324559275017 0.68750000000000 0.67017308616660 32.065 > 13 52 S 0.20324559275017 0.93750000000000 0.67017308616660 32.065 > 13 53 S 0.79675440724983 0.06250000000000 0.32982691383340 32.065 > 14 54 S 0.79675440724983 0.31250000000000 0.32982691383340 32.065 > 14 55 S 0.79675440724983 0.56250000000000 0.32982691383340 32.065 > 14 56 S 0.79675440724983 0.81250000000000 0.32982691383340 32.065 > 14 57 S 0.70324559275017 0.18750000000000 0.82982691383340 32.065 > 15 58 S 0.70324559275017 0.43750000000000 0.82982691383340 32.065 > 15 59 S 0.70324559275017 0.68750000000000 0.82982691383340 32.065 > 15 60 S 0.70324559275017 0.93750000000000 0.82982691383340 32.065 > 15 61 S 0.29675440724983 0.06250000000000 0.17017308616660 32.065 > 16 62 S 0.29675440724983 0.31250000000000 0.17017308616660 32.065 > 16 63 S 0.29675440724983 0.56250000000000 0.17017308616660 32.065 > 16 64 S 0.29675440724983 0.81250000000000 0.17017308616660 32.065 > 16 *65 Ca 0.75988624537853 0.18750000000000 0.16725998587037 40.078 > 17 66 Ca 0.75988624537853 0.43750000000000 0.16725998587037 40.078 > 17 67 Ca 0.75988624537853 0.68750000000000 0.16725998587037 40.078 > 17 68 Ca 0.75988624537853 0.93750000000000 0.16725998587037 40.078 > 17 69 Ca 0.24011375462147 0.06250000000000 0.83274001412963 40.078 > 18 70 Ca 0.24011375462147 0.31250000000000 0.83274001412963 40.078 > 18 71 Ca 0.24011375462147 0.56250000000000 0.83274001412963 40.078 > 18 72 Ca 0.24011375462147 0.81250000000000 0.83274001412963 40.078 > 18 73 Ca 0.25988624537853 0.18750000000000 0.33274001412963 40.078 > 19 74 Ca 0.25988624537853 0.43750000000000 0.33274001412963 40.078 > 19 75 Ca 0.25988624537853 0.68750000000000 0.33274001412963 40.078 > 19 76 Ca 0.25988624537853 0.93750000000000 0.33274001412963 40.078 > 19 77 Ca 0.74011375462147 0.06250000000000 0.66725998587037 40.078 > 20 78 Ca 0.74011375462147 0.31250000000000 0.66725998587037 40.078 > 20 79 Ca 0.74011375462147 0.56250000000000 0.66725998587037 40.078 > 20 80 Ca 0.74011375462147 0.81250000000000 0.66725998587037 40.078 > 20 *81 Sc 0.08481659719026 0.06250000000000 0.09634114616917 44.956 > 21 82 Sc 0.08481659719026 0.31250000000000 0.09634114616917 44.956 > 21 83 Sc 0.08481659719026 0.56250000000000 0.09634114616917 44.956 > 21 84 Sc 0.08481659719026 0.81250000000000 0.09634114616917 44.956 > 21 85 Sc 0.91518340280974 0.18750000000000 0.90365885383083 44.956 > 22 86 Sc 0.91518340280974 0.43750000000000 0.90365885383083 44.956 > 22 87 Sc 0.91518340280974 0.68750000000000 0.90365885383083 44.956 > 22 88 Sc 0.91518340280974 0.93750000000000 0.90365885383083 44.956 > 22 89 Sc 0.58481659719026 0.06250000000000 0.40365885383083 44.956 > 23 90 Sc 0.58481659719026 0.31250000000000 0.40365885383083 44.956 > 23 91 Sc 0.58481659719026 0.56250000000000 0.40365885383083 44.956 > 23 92 Sc 0.58481659719026 0.81250000000000 0.40365885383083 44.956 > 23 93 Sc 0.41518340280974 0.18750000000000 0.59634114616917 44.956 > 24 94 Sc 0.41518340280974 0.43750000000000 0.59634114616917 44.956 > 24 95 Sc 0.41518340280974 0.68750000000000 0.59634114616917 44.956 > 24 96 Sc 0.41518340280974 0.93750000000000 0.59634114616917 44.956 > 24 *97 Sc 0.44071619383495 0.18750000000000 0.11116391005385 44.956 > 25 98 Sc 0.44071619383495 0.43750000000000 0.11116391005385 44.956 > 25 99 Sc 0.44071619383495 0.68750000000000 0.11116391005385 44.956 > 25 100 Sc 0.44071619383495 0.93750000000000 0.11116391005385 44.956 > 25 101 Sc 0.55928380616505 0.06250000000000 0.88883608994615 44.956 > 26 102 Sc 0.55928380616505 0.31250000000000 0.88883608994615 44.956 > 26 103 Sc 0.55928380616505 0.56250000000000 0.88883608994615 44.956 > 26 104 Sc 0.55928380616505 0.81250000000000 0.88883608994615 44.956 > 26 105 Sc 0.94071619383495 0.18750000000000 0.38883608994615 44.956 > 27 106 Sc 0.94071619383495 0.43750000000000 0.38883608994615 44.956 > 27 107 Sc 0.94071619383495 0.68750000000000 0.38883608994615 44.956 > 27 108 Sc 0.94071619383495 0.93750000000000 0.38883608994615 44.956 > 27 109 Sc 0.05928380616505 0.06250000000000 0.61116391005385 44.956 > 28 110 Sc 0.05928380616505 0.31250000000000 0.61116391005385 44.956 > 28 111 Sc 0.05928380616505 0.56250000000000 0.61116391005385 44.956 > 28 112 Sc 0.05928380616505 0.81250000000000 0.61116391005385 44.956 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5684051 0.0000000 0.0000000 0.0000000 8.8061352 0.0000000 0.0000000 0.0000000 8.2861864 -------------------------- Born effective charges -------------------------- 1 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 2 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 3 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 4 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 5 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 6 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 7 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 8 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 9 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 10 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 11 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 12 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 13 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 14 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 15 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 16 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 17 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 18 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 19 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 20 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 21 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 22 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 23 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 24 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 25 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 26 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 27 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 28 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.055 Solver_block: 200 / 480 - Time: 3.041 Solver_block: 300 / 480 - Time: 3.039 Solver_block: 400 / 480 - Time: 3.043 Solver_block: 480 / 480 - Time: 2.466 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.697 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:30:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:30:54]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.700236879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): 1 S 0.09150622704272 0.25000000000000 0.42353118227095 32.065 2 S 0.90849377295728 0.75000000000000 0.57646881772905 32.065 3 S 0.59150622704272 0.25000000000000 0.07646881772905 32.065 4 S 0.40849377295728 0.75000000000000 0.92353118227095 32.065 5 S 0.96896859076128 0.25000000000000 0.78502818236931 32.065 6 S 0.03103140923872 0.75000000000000 0.21497181763069 32.065 7 S 0.46896859076128 0.25000000000000 0.71497181763069 32.065 8 S 0.53103140923872 0.75000000000000 0.28502818236931 32.065 9 S 0.37210299005928 0.25000000000000 0.46713185059711 32.065 10 S 0.62789700994072 0.75000000000000 0.53286814940288 32.065 11 S 0.87210299005928 0.25000000000000 0.03286814940289 32.065 12 S 0.12789700994072 0.75000000000000 0.96713185059712 32.065 13 S 0.20324559275017 0.75000000000000 0.67017308616660 32.065 14 S 0.79675440724983 0.25000000000000 0.32982691383340 32.065 15 S 0.70324559275017 0.75000000000000 0.82982691383340 32.065 16 S 0.29675440724983 0.25000000000000 0.17017308616660 32.065 17 Ca 0.75988624537853 0.75000000000000 0.16725998587037 40.078 18 Ca 0.24011375462147 0.25000000000000 0.83274001412963 40.078 19 Ca 0.25988624537853 0.75000000000000 0.33274001412963 40.078 20 Ca 0.74011375462147 0.25000000000000 0.66725998587037 40.078 21 Sc 0.08481659719026 0.25000000000000 0.09634114616917 44.956 22 Sc 0.91518340280974 0.75000000000000 0.90365885383083 44.956 23 Sc 0.58481659719026 0.25000000000000 0.40365885383083 44.956 24 Sc 0.41518340280974 0.75000000000000 0.59634114616917 44.956 25 Sc 0.44071619383495 0.75000000000000 0.11116391005385 44.956 26 Sc 0.55928380616505 0.25000000000000 0.88883608994615 44.956 27 Sc 0.94071619383495 0.75000000000000 0.38883608994615 44.956 28 Sc 0.05928380616505 0.25000000000000 0.61116391005385 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.800947519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): 1 S 0.09150622704272 0.06250000000000 0.42353118227095 32.065 > 1 2 S 0.09150622704272 0.31250000000000 0.42353118227095 32.065 > 1 3 S 0.09150622704272 0.56250000000000 0.42353118227095 32.065 > 1 4 S 0.09150622704272 0.81250000000000 0.42353118227095 32.065 > 1 5 S 0.90849377295728 0.18750000000000 0.57646881772905 32.065 > 5 6 S 0.90849377295728 0.43750000000000 0.57646881772905 32.065 > 5 7 S 0.90849377295728 0.68750000000000 0.57646881772905 32.065 > 5 8 S 0.90849377295728 0.93750000000000 0.57646881772905 32.065 > 5 9 S 0.59150622704272 0.06250000000000 0.07646881772905 32.065 > 9 10 S 0.59150622704272 0.31250000000000 0.07646881772905 32.065 > 9 11 S 0.59150622704272 0.56250000000000 0.07646881772905 32.065 > 9 12 S 0.59150622704272 0.81250000000000 0.07646881772905 32.065 > 9 13 S 0.40849377295728 0.18750000000000 0.92353118227095 32.065 > 13 14 S 0.40849377295728 0.43750000000000 0.92353118227095 32.065 > 13 15 S 0.40849377295728 0.68750000000000 0.92353118227095 32.065 > 13 16 S 0.40849377295728 0.93750000000000 0.92353118227095 32.065 > 13 17 S 0.96896859076128 0.06250000000000 0.78502818236931 32.065 > 17 18 S 0.96896859076128 0.31250000000000 0.78502818236931 32.065 > 17 19 S 0.96896859076128 0.56250000000000 0.78502818236931 32.065 > 17 20 S 0.96896859076128 0.81250000000000 0.78502818236931 32.065 > 17 21 S 0.03103140923872 0.18750000000000 0.21497181763069 32.065 > 21 22 S 0.03103140923872 0.43750000000000 0.21497181763069 32.065 > 21 23 S 0.03103140923872 0.68750000000000 0.21497181763069 32.065 > 21 24 S 0.03103140923872 0.93750000000000 0.21497181763069 32.065 > 21 25 S 0.46896859076128 0.06250000000000 0.71497181763069 32.065 > 25 26 S 0.46896859076128 0.31250000000000 0.71497181763069 32.065 > 25 27 S 0.46896859076128 0.56250000000000 0.71497181763069 32.065 > 25 28 S 0.46896859076128 0.81250000000000 0.71497181763069 32.065 > 25 29 S 0.53103140923872 0.18750000000000 0.28502818236931 32.065 > 29 30 S 0.53103140923872 0.43750000000000 0.28502818236931 32.065 > 29 31 S 0.53103140923872 0.68750000000000 0.28502818236931 32.065 > 29 32 S 0.53103140923872 0.93750000000000 0.28502818236931 32.065 > 29 33 S 0.37210299005928 0.06250000000000 0.46713185059711 32.065 > 33 34 S 0.37210299005928 0.31250000000000 0.46713185059711 32.065 > 33 35 S 0.37210299005928 0.56250000000000 0.46713185059711 32.065 > 33 36 S 0.37210299005928 0.81250000000000 0.46713185059711 32.065 > 33 37 S 0.62789700994072 0.18750000000000 0.53286814940288 32.065 > 37 38 S 0.62789700994072 0.43750000000000 0.53286814940288 32.065 > 37 39 S 0.62789700994072 0.68750000000000 0.53286814940288 32.065 > 37 40 S 0.62789700994072 0.93750000000000 0.53286814940288 32.065 > 37 41 S 0.87210299005928 0.06250000000000 0.03286814940289 32.065 > 41 42 S 0.87210299005928 0.31250000000000 0.03286814940289 32.065 > 41 43 S 0.87210299005928 0.56250000000000 0.03286814940289 32.065 > 41 44 S 0.87210299005928 0.81250000000000 0.03286814940289 32.065 > 41 45 S 0.12789700994072 0.18750000000000 0.96713185059712 32.065 > 45 46 S 0.12789700994072 0.43750000000000 0.96713185059712 32.065 > 45 47 S 0.12789700994072 0.68750000000000 0.96713185059712 32.065 > 45 48 S 0.12789700994072 0.93750000000000 0.96713185059712 32.065 > 45 49 S 0.20324559275017 0.18750000000000 0.67017308616660 32.065 > 49 50 S 0.20324559275017 0.43750000000000 0.67017308616660 32.065 > 49 51 S 0.20324559275017 0.68750000000000 0.67017308616660 32.065 > 49 52 S 0.20324559275017 0.93750000000000 0.67017308616660 32.065 > 49 53 S 0.79675440724983 0.06250000000000 0.32982691383340 32.065 > 53 54 S 0.79675440724983 0.31250000000000 0.32982691383340 32.065 > 53 55 S 0.79675440724983 0.56250000000000 0.32982691383340 32.065 > 53 56 S 0.79675440724983 0.81250000000000 0.32982691383340 32.065 > 53 57 S 0.70324559275017 0.18750000000000 0.82982691383340 32.065 > 57 58 S 0.70324559275017 0.43750000000000 0.82982691383340 32.065 > 57 59 S 0.70324559275017 0.68750000000000 0.82982691383340 32.065 > 57 60 S 0.70324559275017 0.93750000000000 0.82982691383340 32.065 > 57 61 S 0.29675440724983 0.06250000000000 0.17017308616660 32.065 > 61 62 S 0.29675440724983 0.31250000000000 0.17017308616660 32.065 > 61 63 S 0.29675440724983 0.56250000000000 0.17017308616660 32.065 > 61 64 S 0.29675440724983 0.81250000000000 0.17017308616660 32.065 > 61 65 Ca 0.75988624537853 0.18750000000000 0.16725998587037 40.078 > 65 66 Ca 0.75988624537853 0.43750000000000 0.16725998587037 40.078 > 65 67 Ca 0.75988624537853 0.68750000000000 0.16725998587037 40.078 > 65 68 Ca 0.75988624537853 0.93750000000000 0.16725998587037 40.078 > 65 69 Ca 0.24011375462147 0.06250000000000 0.83274001412963 40.078 > 69 70 Ca 0.24011375462147 0.31250000000000 0.83274001412963 40.078 > 69 71 Ca 0.24011375462147 0.56250000000000 0.83274001412963 40.078 > 69 72 Ca 0.24011375462147 0.81250000000000 0.83274001412963 40.078 > 69 73 Ca 0.25988624537853 0.18750000000000 0.33274001412963 40.078 > 73 74 Ca 0.25988624537853 0.43750000000000 0.33274001412963 40.078 > 73 75 Ca 0.25988624537853 0.68750000000000 0.33274001412963 40.078 > 73 76 Ca 0.25988624537853 0.93750000000000 0.33274001412963 40.078 > 73 77 Ca 0.74011375462147 0.06250000000000 0.66725998587037 40.078 > 77 78 Ca 0.74011375462147 0.31250000000000 0.66725998587037 40.078 > 77 79 Ca 0.74011375462147 0.56250000000000 0.66725998587037 40.078 > 77 80 Ca 0.74011375462147 0.81250000000000 0.66725998587037 40.078 > 77 81 Sc 0.08481659719026 0.06250000000000 0.09634114616917 44.956 > 81 82 Sc 0.08481659719026 0.31250000000000 0.09634114616917 44.956 > 81 83 Sc 0.08481659719026 0.56250000000000 0.09634114616917 44.956 > 81 84 Sc 0.08481659719026 0.81250000000000 0.09634114616917 44.956 > 81 85 Sc 0.91518340280974 0.18750000000000 0.90365885383083 44.956 > 85 86 Sc 0.91518340280974 0.43750000000000 0.90365885383083 44.956 > 85 87 Sc 0.91518340280974 0.68750000000000 0.90365885383083 44.956 > 85 88 Sc 0.91518340280974 0.93750000000000 0.90365885383083 44.956 > 85 89 Sc 0.58481659719026 0.06250000000000 0.40365885383083 44.956 > 89 90 Sc 0.58481659719026 0.31250000000000 0.40365885383083 44.956 > 89 91 Sc 0.58481659719026 0.56250000000000 0.40365885383083 44.956 > 89 92 Sc 0.58481659719026 0.81250000000000 0.40365885383083 44.956 > 89 93 Sc 0.41518340280974 0.18750000000000 0.59634114616917 44.956 > 93 94 Sc 0.41518340280974 0.43750000000000 0.59634114616917 44.956 > 93 95 Sc 0.41518340280974 0.68750000000000 0.59634114616917 44.956 > 93 96 Sc 0.41518340280974 0.93750000000000 0.59634114616917 44.956 > 93 97 Sc 0.44071619383495 0.18750000000000 0.11116391005385 44.956 > 97 98 Sc 0.44071619383495 0.43750000000000 0.11116391005385 44.956 > 97 99 Sc 0.44071619383495 0.68750000000000 0.11116391005385 44.956 > 97 100 Sc 0.44071619383495 0.93750000000000 0.11116391005385 44.956 > 97 101 Sc 0.55928380616505 0.06250000000000 0.88883608994615 44.956 > 101 102 Sc 0.55928380616505 0.31250000000000 0.88883608994615 44.956 > 101 103 Sc 0.55928380616505 0.56250000000000 0.88883608994615 44.956 > 101 104 Sc 0.55928380616505 0.81250000000000 0.88883608994615 44.956 > 101 105 Sc 0.94071619383495 0.18750000000000 0.38883608994615 44.956 > 105 106 Sc 0.94071619383495 0.43750000000000 0.38883608994615 44.956 > 105 107 Sc 0.94071619383495 0.68750000000000 0.38883608994615 44.956 > 105 108 Sc 0.94071619383495 0.93750000000000 0.38883608994615 44.956 > 105 109 Sc 0.05928380616505 0.06250000000000 0.61116391005385 44.956 > 109 110 Sc 0.05928380616505 0.31250000000000 0.61116391005385 44.956 > 109 111 Sc 0.05928380616505 0.56250000000000 0.61116391005385 44.956 > 109 112 Sc 0.05928380616505 0.81250000000000 0.61116391005385 44.956 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5684051 0.0000000 0.0000000 0.0000000 8.8061352 0.0000000 0.0000000 0.0000000 8.2861864 -------------------------- Born effective charges -------------------------- 1 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 2 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 3 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 4 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 5 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 6 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 7 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 8 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 9 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 10 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 11 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 12 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 13 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 14 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 15 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 16 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 17 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 18 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 19 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 20 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 21 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 22 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 23 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 24 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 25 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 26 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 27 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 28 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 03:31:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:31:19]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.700236879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): 1 S 0.09150622704272 0.25000000000000 0.42353118227095 32.065 2 S 0.90849377295728 0.75000000000000 0.57646881772905 32.065 3 S 0.59150622704272 0.25000000000000 0.07646881772905 32.065 4 S 0.40849377295728 0.75000000000000 0.92353118227095 32.065 5 S 0.96896859076128 0.25000000000000 0.78502818236931 32.065 6 S 0.03103140923872 0.75000000000000 0.21497181763069 32.065 7 S 0.46896859076128 0.25000000000000 0.71497181763069 32.065 8 S 0.53103140923872 0.75000000000000 0.28502818236931 32.065 9 S 0.37210299005928 0.25000000000000 0.46713185059711 32.065 10 S 0.62789700994072 0.75000000000000 0.53286814940288 32.065 11 S 0.87210299005928 0.25000000000000 0.03286814940289 32.065 12 S 0.12789700994072 0.75000000000000 0.96713185059712 32.065 13 S 0.20324559275017 0.75000000000000 0.67017308616660 32.065 14 S 0.79675440724983 0.25000000000000 0.32982691383340 32.065 15 S 0.70324559275017 0.75000000000000 0.82982691383340 32.065 16 S 0.29675440724983 0.25000000000000 0.17017308616660 32.065 17 Ca 0.75988624537853 0.75000000000000 0.16725998587037 40.078 18 Ca 0.24011375462147 0.25000000000000 0.83274001412963 40.078 19 Ca 0.25988624537853 0.75000000000000 0.33274001412963 40.078 20 Ca 0.74011375462147 0.25000000000000 0.66725998587037 40.078 21 Sc 0.08481659719026 0.25000000000000 0.09634114616917 44.956 22 Sc 0.91518340280974 0.75000000000000 0.90365885383083 44.956 23 Sc 0.58481659719026 0.25000000000000 0.40365885383083 44.956 24 Sc 0.41518340280974 0.75000000000000 0.59634114616917 44.956 25 Sc 0.44071619383495 0.75000000000000 0.11116391005385 44.956 26 Sc 0.55928380616505 0.25000000000000 0.88883608994615 44.956 27 Sc 0.94071619383495 0.75000000000000 0.38883608994615 44.956 28 Sc 0.05928380616505 0.25000000000000 0.61116391005385 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.364813369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.800947519999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.345295399999999 Atomic positions (fractional): 1 S 0.09150622704272 0.06250000000000 0.42353118227095 32.065 > 1 2 S 0.09150622704272 0.31250000000000 0.42353118227095 32.065 > 1 3 S 0.09150622704272 0.56250000000000 0.42353118227095 32.065 > 1 4 S 0.09150622704272 0.81250000000000 0.42353118227095 32.065 > 1 5 S 0.90849377295728 0.18750000000000 0.57646881772905 32.065 > 5 6 S 0.90849377295728 0.43750000000000 0.57646881772905 32.065 > 5 7 S 0.90849377295728 0.68750000000000 0.57646881772905 32.065 > 5 8 S 0.90849377295728 0.93750000000000 0.57646881772905 32.065 > 5 9 S 0.59150622704272 0.06250000000000 0.07646881772905 32.065 > 9 10 S 0.59150622704272 0.31250000000000 0.07646881772905 32.065 > 9 11 S 0.59150622704272 0.56250000000000 0.07646881772905 32.065 > 9 12 S 0.59150622704272 0.81250000000000 0.07646881772905 32.065 > 9 13 S 0.40849377295728 0.18750000000000 0.92353118227095 32.065 > 13 14 S 0.40849377295728 0.43750000000000 0.92353118227095 32.065 > 13 15 S 0.40849377295728 0.68750000000000 0.92353118227095 32.065 > 13 16 S 0.40849377295728 0.93750000000000 0.92353118227095 32.065 > 13 17 S 0.96896859076128 0.06250000000000 0.78502818236931 32.065 > 17 18 S 0.96896859076128 0.31250000000000 0.78502818236931 32.065 > 17 19 S 0.96896859076128 0.56250000000000 0.78502818236931 32.065 > 17 20 S 0.96896859076128 0.81250000000000 0.78502818236931 32.065 > 17 21 S 0.03103140923872 0.18750000000000 0.21497181763069 32.065 > 21 22 S 0.03103140923872 0.43750000000000 0.21497181763069 32.065 > 21 23 S 0.03103140923872 0.68750000000000 0.21497181763069 32.065 > 21 24 S 0.03103140923872 0.93750000000000 0.21497181763069 32.065 > 21 25 S 0.46896859076128 0.06250000000000 0.71497181763069 32.065 > 25 26 S 0.46896859076128 0.31250000000000 0.71497181763069 32.065 > 25 27 S 0.46896859076128 0.56250000000000 0.71497181763069 32.065 > 25 28 S 0.46896859076128 0.81250000000000 0.71497181763069 32.065 > 25 29 S 0.53103140923872 0.18750000000000 0.28502818236931 32.065 > 29 30 S 0.53103140923872 0.43750000000000 0.28502818236931 32.065 > 29 31 S 0.53103140923872 0.68750000000000 0.28502818236931 32.065 > 29 32 S 0.53103140923872 0.93750000000000 0.28502818236931 32.065 > 29 33 S 0.37210299005928 0.06250000000000 0.46713185059711 32.065 > 33 34 S 0.37210299005928 0.31250000000000 0.46713185059711 32.065 > 33 35 S 0.37210299005928 0.56250000000000 0.46713185059711 32.065 > 33 36 S 0.37210299005928 0.81250000000000 0.46713185059711 32.065 > 33 37 S 0.62789700994072 0.18750000000000 0.53286814940288 32.065 > 37 38 S 0.62789700994072 0.43750000000000 0.53286814940288 32.065 > 37 39 S 0.62789700994072 0.68750000000000 0.53286814940288 32.065 > 37 40 S 0.62789700994072 0.93750000000000 0.53286814940288 32.065 > 37 41 S 0.87210299005928 0.06250000000000 0.03286814940289 32.065 > 41 42 S 0.87210299005928 0.31250000000000 0.03286814940289 32.065 > 41 43 S 0.87210299005928 0.56250000000000 0.03286814940289 32.065 > 41 44 S 0.87210299005928 0.81250000000000 0.03286814940289 32.065 > 41 45 S 0.12789700994072 0.18750000000000 0.96713185059712 32.065 > 45 46 S 0.12789700994072 0.43750000000000 0.96713185059712 32.065 > 45 47 S 0.12789700994072 0.68750000000000 0.96713185059712 32.065 > 45 48 S 0.12789700994072 0.93750000000000 0.96713185059712 32.065 > 45 49 S 0.20324559275017 0.18750000000000 0.67017308616660 32.065 > 49 50 S 0.20324559275017 0.43750000000000 0.67017308616660 32.065 > 49 51 S 0.20324559275017 0.68750000000000 0.67017308616660 32.065 > 49 52 S 0.20324559275017 0.93750000000000 0.67017308616660 32.065 > 49 53 S 0.79675440724983 0.06250000000000 0.32982691383340 32.065 > 53 54 S 0.79675440724983 0.31250000000000 0.32982691383340 32.065 > 53 55 S 0.79675440724983 0.56250000000000 0.32982691383340 32.065 > 53 56 S 0.79675440724983 0.81250000000000 0.32982691383340 32.065 > 53 57 S 0.70324559275017 0.18750000000000 0.82982691383340 32.065 > 57 58 S 0.70324559275017 0.43750000000000 0.82982691383340 32.065 > 57 59 S 0.70324559275017 0.68750000000000 0.82982691383340 32.065 > 57 60 S 0.70324559275017 0.93750000000000 0.82982691383340 32.065 > 57 61 S 0.29675440724983 0.06250000000000 0.17017308616660 32.065 > 61 62 S 0.29675440724983 0.31250000000000 0.17017308616660 32.065 > 61 63 S 0.29675440724983 0.56250000000000 0.17017308616660 32.065 > 61 64 S 0.29675440724983 0.81250000000000 0.17017308616660 32.065 > 61 65 Ca 0.75988624537853 0.18750000000000 0.16725998587037 40.078 > 65 66 Ca 0.75988624537853 0.43750000000000 0.16725998587037 40.078 > 65 67 Ca 0.75988624537853 0.68750000000000 0.16725998587037 40.078 > 65 68 Ca 0.75988624537853 0.93750000000000 0.16725998587037 40.078 > 65 69 Ca 0.24011375462147 0.06250000000000 0.83274001412963 40.078 > 69 70 Ca 0.24011375462147 0.31250000000000 0.83274001412963 40.078 > 69 71 Ca 0.24011375462147 0.56250000000000 0.83274001412963 40.078 > 69 72 Ca 0.24011375462147 0.81250000000000 0.83274001412963 40.078 > 69 73 Ca 0.25988624537853 0.18750000000000 0.33274001412963 40.078 > 73 74 Ca 0.25988624537853 0.43750000000000 0.33274001412963 40.078 > 73 75 Ca 0.25988624537853 0.68750000000000 0.33274001412963 40.078 > 73 76 Ca 0.25988624537853 0.93750000000000 0.33274001412963 40.078 > 73 77 Ca 0.74011375462147 0.06250000000000 0.66725998587037 40.078 > 77 78 Ca 0.74011375462147 0.31250000000000 0.66725998587037 40.078 > 77 79 Ca 0.74011375462147 0.56250000000000 0.66725998587037 40.078 > 77 80 Ca 0.74011375462147 0.81250000000000 0.66725998587037 40.078 > 77 81 Sc 0.08481659719026 0.06250000000000 0.09634114616917 44.956 > 81 82 Sc 0.08481659719026 0.31250000000000 0.09634114616917 44.956 > 81 83 Sc 0.08481659719026 0.56250000000000 0.09634114616917 44.956 > 81 84 Sc 0.08481659719026 0.81250000000000 0.09634114616917 44.956 > 81 85 Sc 0.91518340280974 0.18750000000000 0.90365885383083 44.956 > 85 86 Sc 0.91518340280974 0.43750000000000 0.90365885383083 44.956 > 85 87 Sc 0.91518340280974 0.68750000000000 0.90365885383083 44.956 > 85 88 Sc 0.91518340280974 0.93750000000000 0.90365885383083 44.956 > 85 89 Sc 0.58481659719026 0.06250000000000 0.40365885383083 44.956 > 89 90 Sc 0.58481659719026 0.31250000000000 0.40365885383083 44.956 > 89 91 Sc 0.58481659719026 0.56250000000000 0.40365885383083 44.956 > 89 92 Sc 0.58481659719026 0.81250000000000 0.40365885383083 44.956 > 89 93 Sc 0.41518340280974 0.18750000000000 0.59634114616917 44.956 > 93 94 Sc 0.41518340280974 0.43750000000000 0.59634114616917 44.956 > 93 95 Sc 0.41518340280974 0.68750000000000 0.59634114616917 44.956 > 93 96 Sc 0.41518340280974 0.93750000000000 0.59634114616917 44.956 > 93 97 Sc 0.44071619383495 0.18750000000000 0.11116391005385 44.956 > 97 98 Sc 0.44071619383495 0.43750000000000 0.11116391005385 44.956 > 97 99 Sc 0.44071619383495 0.68750000000000 0.11116391005385 44.956 > 97 100 Sc 0.44071619383495 0.93750000000000 0.11116391005385 44.956 > 97 101 Sc 0.55928380616505 0.06250000000000 0.88883608994615 44.956 > 101 102 Sc 0.55928380616505 0.31250000000000 0.88883608994615 44.956 > 101 103 Sc 0.55928380616505 0.56250000000000 0.88883608994615 44.956 > 101 104 Sc 0.55928380616505 0.81250000000000 0.88883608994615 44.956 > 101 105 Sc 0.94071619383495 0.18750000000000 0.38883608994615 44.956 > 105 106 Sc 0.94071619383495 0.43750000000000 0.38883608994615 44.956 > 105 107 Sc 0.94071619383495 0.68750000000000 0.38883608994615 44.956 > 105 108 Sc 0.94071619383495 0.93750000000000 0.38883608994615 44.956 > 105 109 Sc 0.05928380616505 0.06250000000000 0.61116391005385 44.956 > 109 110 Sc 0.05928380616505 0.31250000000000 0.61116391005385 44.956 > 109 111 Sc 0.05928380616505 0.56250000000000 0.61116391005385 44.956 > 109 112 Sc 0.05928380616505 0.81250000000000 0.61116391005385 44.956 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5684051 0.0000000 0.0000000 0.0000000 8.8061352 0.0000000 0.0000000 0.0000000 8.2861864 -------------------------- Born effective charges -------------------------- 1 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 2 S -2.2778542 0.0000000 0.1361495 0.0000000 -3.0005857 0.0000000 -0.1409171 0.0000000 -2.6220317 3 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 4 S -2.2778542 0.0000000 -0.1361495 0.0000000 -3.0005857 0.0000000 0.1409171 0.0000000 -2.6220317 5 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 6 S -1.9944021 0.0000000 0.6129018 0.0000000 -2.7930982 0.0000000 0.7676970 0.0000000 -3.6743281 7 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 8 S -1.9944021 0.0000000 -0.6129018 0.0000000 -2.7930982 0.0000000 -0.7676970 0.0000000 -3.6743281 9 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 10 S -2.1850030 0.0000000 -0.1964778 0.0000000 -3.1143365 0.0000000 0.0190804 0.0000000 -2.8160107 11 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 12 S -2.1850030 0.0000000 0.1964778 0.0000000 -3.1143365 0.0000000 -0.0190804 0.0000000 -2.8160107 13 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 14 S -3.1582486 0.0000000 -0.0729569 0.0000000 -3.0903795 0.0000000 -0.1455505 0.0000000 -2.1327948 15 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 16 S -3.1582486 0.0000000 0.0729569 0.0000000 -3.0903795 0.0000000 0.1455505 0.0000000 -2.1327948 17 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 18 Ca 2.9332063 0.0000000 0.0437370 0.0000000 2.4576352 0.0000000 -0.1988790 0.0000000 2.7537167 19 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 20 Ca 2.9332063 0.0000000 -0.0437370 0.0000000 2.4576352 0.0000000 0.1988790 0.0000000 2.7537167 21 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 22 Sc 3.4521996 0.0000000 0.4988100 0.0000000 4.9414282 0.0000000 0.3550763 0.0000000 3.8505863 23 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 24 Sc 3.4521996 0.0000000 -0.4988100 0.0000000 4.9414282 0.0000000 -0.3550763 0.0000000 3.8505863 25 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 26 Sc 3.2301019 0.0000000 -0.1424521 0.0000000 4.5993366 0.0000000 -0.0233521 0.0000000 4.6408623 27 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 28 Sc 3.2301019 0.0000000 0.1424521 0.0000000 4.5993366 0.0000000 0.0233521 0.0000000 4.6408623 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 14 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 293, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.141 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.543 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.586 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.189 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 0.000) 0.000 9.098 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 9.679 ( 0.000 0.000 0.000) 0.000 9.960 ( 0.000 0.000 0.000) 0.000 10.066 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.368 ( 0.000 0.000 0.000) 0.000 10.380 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.182 ( 0.000 0.000 0.000) 0.000 11.690 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 29.555 0.000 0.000) 29.555 0.738 ( 32.682 0.000 0.000) 32.682 1.298 ( 55.116 0.000 0.000) 55.116 1.744 ( -16.250 0.000 0.000) 16.250 1.952 ( -18.852 0.000 0.000) 18.852 1.967 ( 3.717 0.000 0.000) 3.717 2.272 ( -11.405 0.000 0.000) 11.405 2.588 ( 1.852 0.000 0.000) 1.852 2.692 ( 4.135 0.000 0.000) 4.135 2.798 ( -8.370 0.000 0.000) 8.370 2.800 ( -4.137 0.000 0.000) 4.137 2.807 ( -1.443 0.000 0.000) 1.443 3.152 ( -8.478 0.000 0.000) 8.478 3.185 ( -9.054 0.000 0.000) 9.054 3.359 ( 5.256 0.000 0.000) 5.256 3.360 ( 5.691 0.000 0.000) 5.691 3.477 ( 0.283 0.000 0.000) 0.283 3.565 ( 8.564 0.000 0.000) 8.564 3.590 ( 5.019 0.000 0.000) 5.019 3.932 ( -9.254 0.000 0.000) 9.254 4.014 ( 6.637 0.000 0.000) 6.637 4.132 ( 2.765 0.000 0.000) 2.765 4.252 ( 0.801 0.000 0.000) 0.801 4.282 ( -3.851 0.000 0.000) 3.851 4.313 ( -3.449 0.000 0.000) 3.449 4.404 ( 5.674 0.000 0.000) 5.674 4.522 ( 2.099 0.000 0.000) 2.099 4.793 ( -0.469 0.000 0.000) 0.469 4.839 ( 1.297 0.000 0.000) 1.297 4.943 ( 1.843 0.000 0.000) 1.843 5.293 ( -8.601 0.000 0.000) 8.601 5.330 ( 0.653 0.000 0.000) 0.653 5.540 ( -9.891 0.000 0.000) 9.891 5.555 ( -8.258 0.000 0.000) 8.258 5.654 ( -6.358 0.000 0.000) 6.358 5.737 ( -11.866 0.000 0.000) 11.866 5.961 ( -6.273 0.000 0.000) 6.273 6.073 ( -1.843 0.000 0.000) 1.843 6.189 ( -0.858 0.000 0.000) 0.858 6.450 ( -7.248 0.000 0.000) 7.248 6.488 ( 1.889 0.000 0.000) 1.889 6.503 ( 0.994 0.000 0.000) 0.994 6.613 ( 0.942 0.000 0.000) 0.942 6.619 ( 0.884 0.000 0.000) 0.884 6.664 ( -0.565 0.000 0.000) 0.565 6.721 ( -2.629 0.000 0.000) 2.629 6.788 ( -1.281 0.000 0.000) 1.281 6.812 ( 7.579 0.000 0.000) 7.579 6.839 ( 5.480 0.000 0.000) 5.480 6.842 ( -3.633 0.000 0.000) 3.633 6.971 ( 2.657 0.000 0.000) 2.657 7.026 ( 3.256 0.000 0.000) 3.256 7.085 ( -0.326 0.000 0.000) 0.326 7.164 ( 7.167 0.000 0.000) 7.167 7.187 ( -1.945 0.000 0.000) 1.945 7.189 ( 0.355 0.000 0.000) 0.355 7.528 ( -3.063 0.000 0.000) 3.063 7.550 ( 0.545 0.000 0.000) 0.545 7.580 ( -0.538 0.000 0.000) 0.538 7.592 ( 0.662 0.000 0.000) 0.662 7.624 ( -0.497 0.000 0.000) 0.497 7.661 ( 7.928 0.000 0.000) 7.928 7.829 ( -2.784 0.000 0.000) 2.784 7.839 ( 5.420 0.000 0.000) 5.420 8.005 ( 8.529 0.000 0.000) 8.529 8.069 ( -1.667 0.000 0.000) 1.667 8.274 ( 5.832 0.000 0.000) 5.832 8.412 ( 0.425 0.000 0.000) 0.425 8.577 ( 19.073 0.000 0.000) 19.073 8.766 ( 11.785 0.000 0.000) 11.785 8.969 ( 8.765 0.000 0.000) 8.765 9.148 ( 0.060 0.000 0.000) 0.060 9.414 ( -3.032 0.000 0.000) 3.032 9.657 ( -8.586 0.000 0.000) 8.586 9.745 ( -18.379 0.000 0.000) 18.379 9.912 ( -11.947 0.000 0.000) 11.947 10.200 ( 1.775 0.000 0.000) 1.775 10.292 ( 0.277 0.000 0.000) 0.277 10.465 ( 5.575 0.000 0.000) 5.575 10.826 ( -8.598 0.000 0.000) 8.598 11.185 ( 0.971 0.000 0.000) 0.971 11.218 ( 1.462 0.000 0.000) 1.462 11.395 ( 4.153 0.000 0.000) 4.153 11.646 ( -3.927 0.000 0.000) 3.927 ======================= Grid point 2 (3/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -24.997 0.000 0.000) 24.997 1.279 ( 24.997 0.000 0.000) 24.997 1.417 ( -28.478 0.000 0.000) 28.478 1.417 ( 28.478 0.000 0.000) 28.478 1.995 ( -13.058 0.000 0.000) 13.058 1.995 ( 13.058 0.000 0.000) 13.058 2.570 ( -42.266 0.000 0.000) 42.266 2.570 ( 42.266 0.000 0.000) 42.266 2.663 ( -4.275 0.000 0.000) 4.275 2.663 ( 4.275 0.000 0.000) 4.275 2.723 ( -0.019 0.000 0.000) 0.019 2.723 ( 0.019 0.000 0.000) 0.019 2.930 ( -10.091 0.000 0.000) 10.091 2.930 ( 10.091 0.000 0.000) 10.091 3.457 ( -2.639 0.000 0.000) 2.639 3.457 ( 2.639 0.000 0.000) 2.639 3.493 ( -7.015 0.000 0.000) 7.015 3.493 ( 7.015 0.000 0.000) 7.015 3.740 ( -5.773 0.000 0.000) 5.773 3.740 ( 5.773 0.000 0.000) 5.773 4.166 ( -6.446 0.000 0.000) 6.446 4.166 ( 6.446 0.000 0.000) 6.446 4.218 ( -4.681 0.000 0.000) 4.681 4.218 ( 4.681 0.000 0.000) 4.681 4.524 ( -8.028 0.000 0.000) 8.028 4.524 ( 8.028 0.000 0.000) 8.028 4.591 ( -9.922 0.000 0.000) 9.922 4.591 ( 9.922 0.000 0.000) 9.922 4.995 ( -15.367 0.000 0.000) 15.367 4.995 ( 15.367 0.000 0.000) 15.367 5.166 ( -9.943 0.000 0.000) 9.943 5.166 ( 9.943 0.000 0.000) 9.943 5.360 ( -5.221 0.000 0.000) 5.221 5.360 ( 5.221 0.000 0.000) 5.221 5.624 ( -2.485 0.000 0.000) 2.485 5.624 ( 2.485 0.000 0.000) 2.485 5.968 ( -4.593 0.000 0.000) 4.593 5.968 ( 4.593 0.000 0.000) 4.593 6.287 ( -6.995 0.000 0.000) 6.995 6.287 ( 6.995 0.000 0.000) 6.995 6.517 ( -0.185 0.000 0.000) 0.185 6.517 ( 0.185 0.000 0.000) 0.185 6.645 ( -1.170 0.000 0.000) 1.170 6.645 ( 1.170 0.000 0.000) 1.170 6.652 ( -2.866 0.000 0.000) 2.866 6.652 ( 2.866 0.000 0.000) 2.866 6.786 ( -1.219 0.000 0.000) 1.219 6.786 ( 1.219 0.000 0.000) 1.219 6.908 ( -0.328 0.000 0.000) 0.328 6.908 ( 0.328 0.000 0.000) 0.328 7.026 ( -2.102 0.000 0.000) 2.102 7.026 ( 2.102 0.000 0.000) 2.102 7.129 ( -3.147 0.000 0.000) 3.147 7.129 ( 3.147 0.000 0.000) 3.147 7.227 ( -1.840 0.000 0.000) 1.840 7.227 ( 1.840 0.000 0.000) 1.840 7.565 ( -0.766 0.000 0.000) 0.766 7.565 ( 0.766 0.000 0.000) 0.766 7.596 ( -8.722 0.000 0.000) 8.722 7.596 ( 8.722 0.000 0.000) 8.722 7.610 ( -0.800 0.000 0.000) 0.800 7.610 ( 0.800 0.000 0.000) 0.800 7.889 ( -3.386 0.000 0.000) 3.386 7.889 ( 3.386 0.000 0.000) 3.386 8.047 ( -0.884 0.000 0.000) 0.884 8.047 ( 0.884 0.000 0.000) 0.884 8.386 ( -3.236 0.000 0.000) 3.236 8.386 ( 3.236 0.000 0.000) 3.236 8.982 ( -9.859 0.000 0.000) 9.859 8.982 ( 9.859 0.000 0.000) 9.859 9.165 ( -23.056 0.000 0.000) 23.056 9.165 ( 23.056 0.000 0.000) 23.056 9.348 ( -11.917 0.000 0.000) 11.917 9.348 ( 11.917 0.000 0.000) 11.917 9.604 ( -14.509 0.000 0.000) 14.509 9.604 ( 14.509 0.000 0.000) 14.509 10.267 ( -2.591 0.000 0.000) 2.591 10.267 ( 2.591 0.000 0.000) 2.591 10.620 ( -8.793 0.000 0.000) 8.793 10.620 ( 8.793 0.000 0.000) 8.793 11.212 ( -1.235 0.000 0.000) 1.235 11.212 ( 1.235 0.000 0.000) 1.235 11.527 ( -6.486 0.000 0.000) 6.486 11.527 ( 6.486 0.000 0.000) 6.486 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 34.182 0.000) 34.182 0.772 ( 0.000 39.715 0.000) 39.715 1.375 ( 0.000 69.727 0.000) 69.727 2.005 ( 0.000 11.332 0.000) 11.332 2.036 ( 0.000 7.351 0.000) 7.351 2.390 ( 0.000 19.011 0.000) 19.011 2.468 ( 0.000 4.466 0.000) 4.466 2.697 ( 0.000 10.511 0.000) 10.511 2.718 ( 0.000 6.088 0.000) 6.088 2.949 ( 0.000 8.547 0.000) 8.547 2.954 ( 0.000 16.051 0.000) 16.051 2.996 ( 0.000 6.302 0.000) 6.302 3.025 ( 0.000 -6.627 0.000) 6.627 3.326 ( 0.000 5.086 0.000) 5.086 3.426 ( 0.000 11.354 0.000) 11.354 3.509 ( 0.000 5.426 0.000) 5.426 3.520 ( 0.000 7.002 0.000) 7.002 3.561 ( 0.000 16.346 0.000) 16.346 3.635 ( 0.000 17.869 0.000) 17.869 3.909 ( 0.000 4.558 0.000) 4.558 4.011 ( 0.000 6.899 0.000) 6.899 4.090 ( 0.000 2.083 0.000) 2.083 4.295 ( 0.000 -2.787 0.000) 2.787 4.365 ( 0.000 1.695 0.000) 1.695 4.386 ( 0.000 2.241 0.000) 2.241 4.414 ( 0.000 7.007 0.000) 7.007 4.528 ( 0.000 3.138 0.000) 3.138 4.664 ( 0.000 13.153 0.000) 13.153 4.812 ( 0.000 1.493 0.000) 1.493 4.879 ( 0.000 1.667 0.000) 1.667 5.191 ( 0.000 6.339 0.000) 6.339 5.201 ( 0.000 -3.316 0.000) 3.316 5.473 ( 0.000 -6.105 0.000) 6.105 5.593 ( 0.000 -6.210 0.000) 6.210 5.759 ( 0.000 2.535 0.000) 2.535 5.876 ( 0.000 -4.374 0.000) 4.374 6.044 ( 0.000 -5.541 0.000) 5.541 6.091 ( 0.000 -4.958 0.000) 4.958 6.123 ( 0.000 -6.102 0.000) 6.102 6.383 ( 0.000 -6.778 0.000) 6.778 6.553 ( 0.000 7.468 0.000) 7.468 6.573 ( 0.000 -4.621 0.000) 4.621 6.641 ( 0.000 -1.495 0.000) 1.495 6.658 ( 0.000 8.696 0.000) 8.696 6.729 ( 0.000 9.104 0.000) 9.104 6.761 ( 0.000 8.513 0.000) 8.513 6.795 ( 0.000 8.959 0.000) 8.959 6.878 ( 0.000 -0.313 0.000) 0.313 6.984 ( 0.000 3.360 0.000) 3.360 7.002 ( 0.000 6.777 0.000) 6.777 7.024 ( 0.000 16.772 0.000) 16.772 7.065 ( 0.000 2.148 0.000) 2.148 7.231 ( 0.000 10.160 0.000) 10.160 7.263 ( 0.000 5.073 0.000) 5.073 7.267 ( 0.000 12.338 0.000) 12.338 7.398 ( 0.000 8.362 0.000) 8.362 7.495 ( 0.000 -3.335 0.000) 3.335 7.541 ( 0.000 1.641 0.000) 1.641 7.636 ( 0.000 9.738 0.000) 9.738 7.668 ( 0.000 6.347 0.000) 6.347 7.730 ( 0.000 9.085 0.000) 9.085 7.756 ( 0.000 0.326 0.000) 0.326 7.868 ( 0.000 11.541 0.000) 11.541 8.069 ( 0.000 13.780 0.000) 13.780 8.105 ( 0.000 1.642 0.000) 1.642 8.192 ( 0.000 0.163 0.000) 0.163 8.379 ( 0.000 -1.119 0.000) 1.119 8.413 ( 0.000 -1.627 0.000) 1.627 8.540 ( 0.000 -2.049 0.000) 2.049 8.560 ( 0.000 -2.570 0.000) 2.570 8.839 ( 0.000 -6.038 0.000) 6.038 9.058 ( 0.000 -3.926 0.000) 3.926 9.525 ( 0.000 -3.952 0.000) 3.952 9.690 ( 0.000 1.749 0.000) 1.749 9.887 ( 0.000 -7.175 0.000) 7.175 9.977 ( 0.000 -8.894 0.000) 8.894 10.146 ( 0.000 -7.103 0.000) 7.103 10.258 ( 0.000 -12.250 0.000) 12.250 10.327 ( 0.000 -4.092 0.000) 4.092 11.060 ( 0.000 -11.853 0.000) 11.853 11.073 ( 0.000 -10.073 0.000) 10.073 11.086 ( 0.000 -8.873 0.000) 8.873 11.398 ( 0.000 -1.146 0.000) 1.146 11.573 ( 0.000 -11.538 0.000) 11.538 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.25 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 18.808 29.376 0.000) 34.881 1.105 ( 27.424 23.111 0.000) 35.863 1.774 ( 23.742 40.586 0.000) 47.020 1.887 ( -5.628 19.582 0.000) 20.375 2.034 ( 5.788 8.576 0.000) 10.347 2.171 ( -17.678 17.789 0.000) 25.079 2.354 ( -9.523 9.452 0.000) 13.418 2.712 ( 0.355 10.153 0.000) 10.159 2.782 ( -6.099 0.595 0.000) 6.128 2.799 ( 2.343 6.617 0.000) 7.020 2.901 ( -3.957 12.769 0.000) 13.368 2.943 ( 0.442 10.287 0.000) 10.297 3.173 ( 0.237 5.102 0.000) 5.107 3.300 ( -8.928 11.072 0.000) 14.223 3.398 ( 6.195 5.754 0.000) 8.455 3.545 ( 3.819 3.848 0.000) 5.421 3.557 ( 0.772 12.035 0.000) 12.060 3.659 ( 4.940 8.512 0.000) 9.842 3.691 ( 4.052 17.801 0.000) 18.257 3.949 ( -10.154 4.272 0.000) 11.016 4.051 ( 1.694 2.451 0.000) 2.979 4.097 ( 10.474 1.231 0.000) 10.546 4.284 ( -4.100 -0.322 0.000) 4.113 4.357 ( -2.673 4.325 0.000) 5.084 4.388 ( -0.713 7.017 0.000) 7.054 4.449 ( 0.437 7.937 0.000) 7.950 4.535 ( 1.597 -0.119 0.000) 1.601 4.703 ( 13.554 -5.961 0.000) 14.807 4.829 ( -3.012 -4.295 0.000) 5.246 4.858 ( 2.253 2.670 0.000) 3.493 5.217 ( 1.731 5.010 0.000) 5.301 5.259 ( -1.367 -5.286 0.000) 5.459 5.401 ( -6.538 -4.897 0.000) 8.169 5.515 ( -6.326 -3.267 0.000) 7.120 5.675 ( -5.903 3.017 0.000) 6.630 5.709 ( -13.061 -1.376 0.000) 13.134 5.897 ( -6.867 -4.888 0.000) 8.429 6.018 ( -4.917 -5.227 0.000) 7.176 6.089 ( 0.721 -4.992 0.000) 5.044 6.356 ( -4.425 -5.310 0.000) 6.912 6.571 ( 1.629 7.056 0.000) 7.241 6.584 ( -1.410 -0.329 0.000) 1.448 6.657 ( 1.821 -4.188 0.000) 4.567 6.666 ( 1.331 2.913 0.000) 3.203 6.679 ( 1.160 5.095 0.000) 5.225 6.771 ( 1.649 9.634 0.000) 9.774 6.782 ( -0.881 9.278 0.000) 9.320 6.880 ( -2.801 4.092 0.000) 4.959 7.022 ( 2.458 5.737 0.000) 6.242 7.047 ( 4.595 5.560 0.000) 7.213 7.080 ( 4.357 13.238 0.000) 13.937 7.150 ( -4.696 8.363 0.000) 9.591 7.164 ( 3.181 7.050 0.000) 7.734 7.211 ( -1.493 7.130 0.000) 7.285 7.284 ( 2.327 9.636 0.000) 9.913 7.413 ( 3.271 8.521 0.000) 9.127 7.580 ( 1.604 0.763 0.000) 1.776 7.630 ( -1.689 10.980 0.000) 11.109 7.647 ( 2.023 4.580 0.000) 5.007 7.707 ( 8.077 3.414 0.000) 8.769 7.718 ( -4.206 7.136 0.000) 8.283 7.777 ( 1.514 5.789 0.000) 5.984 7.960 ( -0.109 10.879 0.000) 10.879 8.037 ( -9.315 12.414 0.000) 15.520 8.071 ( 1.687 8.179 0.000) 8.351 8.125 ( -8.069 10.710 0.000) 13.409 8.302 ( 4.071 4.575 0.000) 6.124 8.415 ( 1.040 0.566 0.000) 1.184 8.564 ( 19.146 -1.790 0.000) 19.230 8.732 ( 10.926 -3.569 0.000) 11.494 8.911 ( 8.812 -6.064 0.000) 10.697 9.112 ( 0.685 -3.156 0.000) 3.229 9.378 ( -3.771 -3.559 0.000) 5.186 9.628 ( -10.713 -2.878 0.000) 11.093 9.680 ( -17.554 -6.468 0.000) 18.708 9.852 ( -10.851 -6.709 0.000) 12.758 10.142 ( 3.679 -5.632 0.000) 6.727 10.290 ( -1.954 -2.092 0.000) 2.863 10.378 ( 7.429 -8.315 0.000) 11.150 10.861 ( -13.448 -0.879 0.000) 13.477 11.073 ( 0.112 -11.018 0.000) 11.019 11.111 ( -1.090 -9.003 0.000) 9.068 11.297 ( 2.493 -8.026 0.000) 8.404 11.531 ( -3.759 -11.361 0.000) 11.967 ======================= Grid point 7 (6/72) ======================= q-point: (-0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -19.631 18.848 0.000) 27.214 1.467 ( 19.631 18.848 0.000) 27.214 1.693 ( -23.857 20.820 0.000) 31.664 1.693 ( 23.857 20.820 0.000) 31.664 2.109 ( -10.610 11.186 0.000) 15.417 2.109 ( 10.610 11.186 0.000) 15.417 2.662 ( -16.050 9.940 0.000) 18.879 2.662 ( 16.050 9.940 0.000) 18.879 2.771 ( -4.974 8.499 0.000) 9.847 2.771 ( 4.974 8.499 0.000) 9.847 2.848 ( -8.744 16.883 0.000) 19.013 2.848 ( 8.744 16.883 0.000) 19.013 3.084 ( -9.727 12.104 0.000) 15.528 3.084 ( 9.727 12.104 0.000) 15.528 3.502 ( -4.378 6.625 0.000) 7.941 3.502 ( 4.378 6.625 0.000) 7.941 3.628 ( -1.880 7.765 0.000) 7.989 3.628 ( 1.880 7.765 0.000) 7.989 3.800 ( -4.742 11.052 0.000) 12.026 3.800 ( 4.742 11.052 0.000) 12.026 4.154 ( -6.726 -1.466 0.000) 6.884 4.154 ( 6.726 -1.466 0.000) 6.884 4.270 ( -4.914 4.962 0.000) 6.983 4.270 ( 4.914 4.962 0.000) 6.983 4.546 ( -4.966 -3.750 0.000) 6.223 4.546 ( 4.966 -3.750 0.000) 6.223 4.566 ( -9.830 4.078 0.000) 10.642 4.566 ( 9.830 4.078 0.000) 10.642 5.010 ( -5.829 1.387 0.000) 5.992 5.010 ( 5.829 1.387 0.000) 5.992 5.100 ( -2.296 -5.792 0.000) 6.231 5.100 ( 2.296 -5.792 0.000) 6.231 5.345 ( -7.290 2.571 0.000) 7.730 5.345 ( 7.290 2.571 0.000) 7.730 5.589 ( -0.672 0.167 0.000) 0.692 5.589 ( 0.672 0.167 0.000) 0.692 5.887 ( -4.200 -6.092 0.000) 7.399 5.887 ( 4.200 -6.092 0.000) 7.399 6.210 ( -7.363 -5.224 0.000) 9.028 6.210 ( 7.363 -5.224 0.000) 9.028 6.586 ( -0.445 3.059 0.000) 3.091 6.586 ( 0.445 3.059 0.000) 3.091 6.674 ( -1.630 2.703 0.000) 3.156 6.674 ( 1.630 2.703 0.000) 3.156 6.736 ( -2.895 4.565 0.000) 5.406 6.736 ( 2.895 4.565 0.000) 5.406 6.827 ( -2.057 6.039 0.000) 6.380 6.827 ( 2.057 6.039 0.000) 6.380 7.066 ( -1.999 9.700 0.000) 9.904 7.066 ( 1.999 9.700 0.000) 9.904 7.144 ( -3.192 6.894 0.000) 7.597 7.144 ( 3.192 6.894 0.000) 7.597 7.176 ( -2.320 5.035 0.000) 5.543 7.176 ( 2.320 5.035 0.000) 5.543 7.418 ( -10.181 21.743 0.000) 24.008 7.418 ( 10.181 21.743 0.000) 24.008 7.548 ( -4.145 -0.330 0.000) 4.158 7.548 ( 4.145 -0.330 0.000) 4.158 7.653 ( -0.443 5.147 0.000) 5.166 7.653 ( 0.443 5.147 0.000) 5.166 7.814 ( -1.053 12.590 0.000) 12.634 7.814 ( 1.053 12.590 0.000) 12.634 7.959 ( -1.821 8.886 0.000) 9.071 7.959 ( 1.821 8.886 0.000) 9.071 8.061 ( -0.286 2.629 0.000) 2.645 8.061 ( 0.286 2.629 0.000) 2.645 8.404 ( -2.721 2.115 0.000) 3.447 8.404 ( 2.721 2.115 0.000) 3.447 8.934 ( -8.574 -5.948 0.000) 10.436 8.934 ( 8.574 -5.948 0.000) 10.436 9.128 ( -17.612 -3.629 0.000) 17.982 9.128 ( 17.612 -3.629 0.000) 17.982 9.304 ( -10.179 -3.847 0.000) 10.882 9.304 ( 10.179 -3.847 0.000) 10.882 9.556 ( -14.227 -4.811 0.000) 15.018 9.556 ( 14.227 -4.811 0.000) 15.018 10.236 ( -3.464 -3.529 0.000) 4.945 10.236 ( 3.464 -3.529 0.000) 4.945 10.580 ( -11.289 -3.438 0.000) 11.801 10.580 ( 11.289 -3.438 0.000) 11.801 11.083 ( -0.906 -12.172 0.000) 12.205 11.083 ( 0.906 -12.172 0.000) 12.205 11.418 ( -6.158 -10.721 0.000) 12.363 11.418 ( 6.158 -10.721 0.000) 12.363 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 33.928 0.000) 33.928 1.526 ( 0.000 38.148 0.000) 38.148 2.242 ( 0.000 14.226 0.000) 14.226 2.305 ( 0.000 18.550 0.000) 18.550 2.600 ( 0.000 8.944 0.000) 8.944 2.661 ( 0.000 60.753 0.000) 60.753 2.721 ( 0.000 12.754 0.000) 12.754 2.857 ( 0.000 8.931 0.000) 8.931 2.928 ( 0.000 12.489 0.000) 12.489 2.959 ( 0.000 -0.245 0.000) 0.245 3.114 ( 0.000 9.698 0.000) 9.698 3.201 ( 0.000 13.155 0.000) 13.155 3.261 ( 0.000 13.562 0.000) 13.562 3.444 ( 0.000 6.760 0.000) 6.760 3.651 ( 0.000 9.281 0.000) 9.281 3.679 ( 0.000 12.441 0.000) 12.441 3.735 ( 0.000 13.406 0.000) 13.406 3.740 ( 0.000 3.801 0.000) 3.801 4.045 ( 0.000 7.782 0.000) 7.782 4.126 ( 0.000 15.504 0.000) 15.504 4.148 ( 0.000 6.929 0.000) 6.929 4.261 ( 0.000 14.973 0.000) 14.973 4.280 ( 0.000 13.925 0.000) 13.925 4.432 ( 0.000 2.378 0.000) 2.378 4.462 ( 0.000 9.327 0.000) 9.327 4.586 ( 0.000 9.285 0.000) 9.285 4.627 ( 0.000 6.782 0.000) 6.782 4.896 ( 0.000 1.362 0.000) 1.362 4.899 ( 0.000 8.279 0.000) 8.279 5.002 ( 0.000 21.628 0.000) 21.628 5.181 ( 0.000 2.919 0.000) 2.919 5.389 ( 0.000 -0.882 0.000) 0.882 5.442 ( 0.000 19.228 0.000) 19.228 5.472 ( 0.000 -4.885 0.000) 4.885 5.789 ( 0.000 -4.578 0.000) 4.578 5.861 ( 0.000 8.479 0.000) 8.479 5.954 ( 0.000 -9.144 0.000) 9.144 5.959 ( 0.000 -2.526 0.000) 2.526 5.969 ( 0.000 -9.496 0.000) 9.496 6.266 ( 0.000 -6.079 0.000) 6.079 6.486 ( 0.000 -4.095 0.000) 4.095 6.624 ( 0.000 -0.423 0.000) 0.423 6.732 ( 0.000 10.148 0.000) 10.148 6.790 ( 0.000 -4.797 0.000) 4.797 6.831 ( 0.000 -0.986 0.000) 0.986 6.855 ( 0.000 9.209 0.000) 9.209 6.905 ( 0.000 5.839 0.000) 5.839 6.995 ( 0.000 9.848 0.000) 9.848 7.073 ( 0.000 8.136 0.000) 8.136 7.121 ( 0.000 6.409 0.000) 6.409 7.164 ( 0.000 6.531 0.000) 6.531 7.283 ( 0.000 6.200 0.000) 6.200 7.419 ( 0.000 10.170 0.000) 10.170 7.427 ( 0.000 11.639 0.000) 11.639 7.526 ( 0.000 6.432 0.000) 6.432 7.535 ( 0.000 9.496 0.000) 9.496 7.588 ( 0.000 2.680 0.000) 2.680 7.646 ( 0.000 13.271 0.000) 13.271 7.763 ( 0.000 0.451 0.000) 0.451 7.836 ( 0.000 7.497 0.000) 7.497 7.846 ( 0.000 15.901 0.000) 15.901 7.936 ( 0.000 10.832 0.000) 10.832 8.037 ( 0.000 3.893 0.000) 3.893 8.192 ( 0.000 0.317 0.000) 0.317 8.204 ( 0.000 10.197 0.000) 10.197 8.307 ( 0.000 -6.639 0.000) 6.639 8.338 ( 0.000 10.242 0.000) 10.242 8.435 ( 0.000 5.203 0.000) 5.203 8.464 ( 0.000 -6.225 0.000) 6.225 8.499 ( 0.000 -3.348 0.000) 3.348 8.680 ( 0.000 -9.484 0.000) 9.484 8.963 ( 0.000 -5.279 0.000) 5.279 9.409 ( 0.000 -8.440 0.000) 8.440 9.714 ( 0.000 -9.666 0.000) 9.666 9.749 ( 0.000 -13.830 0.000) 13.830 9.775 ( 0.000 6.527 0.000) 6.527 9.941 ( 0.000 -18.411 0.000) 18.411 9.998 ( 0.000 -6.296 0.000) 6.296 10.219 ( 0.000 -6.940 0.000) 6.940 10.778 ( 0.000 -15.742 0.000) 15.742 10.815 ( 0.000 -15.684 0.000) 15.684 10.853 ( 0.000 -14.634 0.000) 14.634 11.281 ( 0.000 -17.706 0.000) 17.706 11.351 ( 0.000 -3.931 0.000) 3.931 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 19.673 25.282 0.000) 32.034 1.650 ( 10.492 34.510 0.000) 36.070 2.174 ( -5.725 18.158 0.000) 19.040 2.277 ( -1.803 18.848 0.000) 18.934 2.461 ( -12.982 13.061 0.000) 18.416 2.625 ( -10.620 14.761 0.000) 18.184 2.784 ( -4.329 3.356 0.000) 5.478 2.855 ( 15.465 50.847 0.000) 53.147 2.943 ( 2.809 8.889 0.000) 9.322 2.976 ( 3.484 12.457 0.000) 12.935 3.087 ( 0.143 7.992 0.000) 7.994 3.212 ( -0.599 17.250 0.000) 17.261 3.342 ( 4.927 9.559 0.000) 10.754 3.527 ( 6.780 6.706 0.000) 9.536 3.576 ( -4.639 16.759 0.000) 17.389 3.715 ( 1.558 5.955 0.000) 6.156 3.719 ( -1.135 12.212 0.000) 12.264 3.793 ( 0.658 5.089 0.000) 5.131 4.063 ( -2.828 2.858 0.000) 4.021 4.154 ( 8.220 4.753 0.000) 9.495 4.189 ( 2.608 19.386 0.000) 19.561 4.241 ( -3.136 6.448 0.000) 7.170 4.278 ( -2.873 19.468 0.000) 19.678 4.458 ( 2.329 3.586 0.000) 4.276 4.510 ( -4.984 4.016 0.000) 6.401 4.517 ( 2.850 9.503 0.000) 9.921 4.681 ( -10.615 12.591 0.000) 16.468 4.712 ( 4.229 -0.820 0.000) 4.307 4.838 ( -1.583 8.838 0.000) 8.978 4.994 ( 2.978 13.023 0.000) 13.359 5.218 ( -4.656 3.215 0.000) 5.658 5.344 ( -4.324 3.271 0.000) 5.422 5.463 ( 0.619 14.801 0.000) 14.814 5.475 ( 1.407 0.006 0.000) 1.407 5.695 ( -6.322 0.756 0.000) 6.367 5.771 ( -5.366 4.105 0.000) 6.757 5.844 ( -7.875 3.311 0.000) 8.542 5.889 ( -5.481 -7.620 0.000) 9.386 5.982 ( 3.036 -6.407 0.000) 7.090 6.254 ( -3.818 -5.704 0.000) 6.864 6.527 ( 1.122 -6.103 0.000) 6.206 6.530 ( -2.800 -3.302 0.000) 4.329 6.692 ( -1.631 -0.776 0.000) 1.806 6.767 ( 3.004 10.528 0.000) 10.948 6.776 ( -2.674 -3.509 0.000) 4.411 6.871 ( 2.617 7.433 0.000) 7.880 6.996 ( 1.161 11.997 0.000) 12.053 7.031 ( 1.164 12.034 0.000) 12.091 7.128 ( -0.313 5.724 0.000) 5.732 7.130 ( 5.146 3.838 0.000) 6.420 7.283 ( 7.320 4.704 0.000) 8.701 7.350 ( -5.314 8.452 0.000) 9.984 7.354 ( -1.431 11.239 0.000) 11.330 7.431 ( -1.332 15.665 0.000) 15.722 7.455 ( 6.804 5.059 0.000) 8.479 7.607 ( -0.479 1.448 0.000) 1.526 7.616 ( -2.164 11.723 0.000) 11.921 7.727 ( 11.362 2.658 0.000) 11.668 7.757 ( -1.177 -0.273 0.000) 1.209 7.826 ( -0.172 7.565 0.000) 7.567 7.873 ( 2.359 15.817 0.000) 15.992 7.974 ( 2.193 10.960 0.000) 11.177 8.068 ( 0.979 2.150 0.000) 2.363 8.201 ( -0.527 8.158 0.000) 8.175 8.228 ( -1.104 4.793 0.000) 4.918 8.284 ( -2.391 6.852 0.000) 7.257 8.419 ( 0.354 1.754 0.000) 1.790 8.447 ( 3.695 1.641 0.000) 4.043 8.486 ( 11.126 -4.926 0.000) 12.167 8.620 ( 6.796 -8.256 0.000) 10.694 8.753 ( 9.390 -8.908 0.000) 12.943 9.054 ( 5.354 -2.524 0.000) 5.919 9.275 ( -6.254 -7.826 0.000) 10.018 9.541 ( -13.755 -6.332 0.000) 15.143 9.579 ( -14.940 -0.079 0.000) 14.940 9.664 ( -8.096 -11.945 0.000) 14.430 9.969 ( 6.271 -13.474 0.000) 14.862 10.194 ( -2.531 -7.358 0.000) 7.781 10.237 ( 12.875 -2.812 0.000) 13.179 10.688 ( -5.987 -14.071 0.000) 15.291 10.799 ( -0.979 -16.191 0.000) 16.221 10.902 ( 0.721 -14.257 0.000) 14.275 11.184 ( -9.451 -3.174 0.000) 9.970 11.243 ( -3.241 -17.309 0.000) 17.610 ======================= Grid point 12 (9/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -13.710 27.495 0.000) 30.723 1.933 ( 13.710 27.495 0.000) 30.723 2.052 ( -22.251 16.767 0.000) 27.861 2.052 ( 22.251 16.767 0.000) 27.861 2.371 ( -9.437 15.218 0.000) 17.906 2.371 ( 9.437 15.218 0.000) 17.906 2.834 ( -6.330 9.334 0.000) 11.278 2.834 ( 6.330 9.334 0.000) 11.278 3.045 ( -1.539 12.757 0.000) 12.849 3.045 ( 1.539 12.757 0.000) 12.849 3.265 ( -10.066 13.014 0.000) 16.452 3.265 ( 10.066 13.014 0.000) 16.452 3.402 ( -15.551 33.159 0.000) 36.624 3.402 ( 15.551 33.159 0.000) 36.624 3.679 ( -4.968 9.194 0.000) 10.451 3.679 ( 4.968 9.194 0.000) 10.451 3.713 ( -2.307 4.340 0.000) 4.916 3.713 ( 2.307 4.340 0.000) 4.916 4.112 ( -6.304 -2.543 0.000) 6.798 4.112 ( 6.304 -2.543 0.000) 6.798 4.207 ( -0.422 23.497 0.000) 23.501 4.207 ( 0.422 23.497 0.000) 23.501 4.363 ( -8.712 1.959 0.000) 8.929 4.363 ( 8.712 1.959 0.000) 8.929 4.513 ( -1.774 6.785 0.000) 7.013 4.513 ( 1.774 6.785 0.000) 7.013 4.657 ( -3.982 2.634 0.000) 4.774 4.657 ( 3.982 2.634 0.000) 4.774 5.008 ( -11.122 3.995 0.000) 11.818 5.008 ( 11.122 3.995 0.000) 11.818 5.158 ( -10.465 10.739 0.000) 14.995 5.158 ( 10.465 10.739 0.000) 14.995 5.465 ( -1.542 8.249 0.000) 8.392 5.465 ( 1.542 8.249 0.000) 8.392 5.687 ( -4.206 10.110 0.000) 10.950 5.687 ( 4.206 10.110 0.000) 10.950 5.764 ( -3.549 -6.106 0.000) 7.062 5.764 ( 3.549 -6.106 0.000) 7.062 6.109 ( -7.349 -5.485 0.000) 9.170 6.109 ( 7.349 -5.485 0.000) 9.170 6.524 ( -0.530 -6.555 0.000) 6.577 6.524 ( 0.530 -6.555 0.000) 6.577 6.725 ( -2.183 -1.616 0.000) 2.716 6.725 ( 2.183 -1.616 0.000) 2.716 6.853 ( -4.027 10.817 0.000) 11.542 6.853 ( 4.027 10.817 0.000) 11.542 7.028 ( -1.414 11.870 0.000) 11.954 7.028 ( 1.414 11.870 0.000) 11.954 7.169 ( -3.377 2.007 0.000) 3.929 7.169 ( 3.377 2.007 0.000) 3.929 7.278 ( -1.951 10.791 0.000) 10.966 7.278 ( 1.951 10.791 0.000) 10.966 7.405 ( -2.971 8.051 0.000) 8.582 7.405 ( 2.971 8.051 0.000) 8.582 7.586 ( -0.179 5.760 0.000) 5.762 7.586 ( 0.179 5.760 0.000) 5.762 7.653 ( -7.763 4.812 0.000) 9.133 7.653 ( 7.763 4.812 0.000) 9.133 7.849 ( -0.369 8.865 0.000) 8.873 7.849 ( 0.369 8.865 0.000) 8.873 7.966 ( -3.964 6.086 0.000) 7.263 7.966 ( 3.964 6.086 0.000) 7.263 8.112 ( -4.588 9.799 0.000) 10.820 8.112 ( 4.588 9.799 0.000) 10.820 8.224 ( -2.222 8.420 0.000) 8.708 8.224 ( 2.222 8.420 0.000) 8.708 8.469 ( -0.804 3.044 0.000) 3.148 8.469 ( 0.804 3.044 0.000) 3.148 8.719 ( -0.419 -15.884 0.000) 15.890 8.719 ( 0.419 -15.884 0.000) 15.890 9.012 ( -5.964 -8.833 0.000) 10.658 9.012 ( 5.964 -8.833 0.000) 10.658 9.288 ( -0.728 4.544 0.000) 4.602 9.288 ( 0.728 4.544 0.000) 4.602 9.424 ( -11.677 -8.425 0.000) 14.399 9.424 ( 11.677 -8.425 0.000) 14.399 10.103 ( -5.429 -10.466 0.000) 11.790 10.103 ( 5.429 -10.466 0.000) 11.790 10.514 ( -10.981 -3.942 0.000) 11.667 10.514 ( 10.981 -3.942 0.000) 11.667 10.814 ( -3.763 -13.671 0.000) 14.180 10.814 ( 3.763 -13.671 0.000) 14.180 11.155 ( -3.948 -14.982 0.000) 15.493 11.155 ( 3.948 -14.982 0.000) 15.493 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.000 32.237 0.000) 32.237 2.234 ( 0.000 34.918 0.000) 34.918 2.555 ( 0.000 17.648 0.000) 17.648 2.665 ( 0.000 17.293 0.000) 17.293 2.784 ( 0.000 9.096 0.000) 9.096 2.915 ( 0.000 8.635 0.000) 8.635 3.026 ( 0.000 7.782 0.000) 7.782 3.086 ( 0.000 15.493 0.000) 15.493 3.159 ( 0.000 11.226 0.000) 11.226 3.195 ( 0.000 7.625 0.000) 7.625 3.415 ( 0.000 9.177 0.000) 9.177 3.495 ( 0.000 11.653 0.000) 11.653 3.574 ( 0.000 9.492 0.000) 9.492 3.707 ( 0.000 0.476 0.000) 0.476 3.842 ( 0.000 41.721 0.000) 41.721 3.879 ( 0.000 8.756 0.000) 8.756 3.906 ( 0.000 7.238 0.000) 7.238 3.964 ( 0.000 16.359 0.000) 16.359 4.041 ( 0.000 -8.127 0.000) 8.127 4.137 ( 0.000 1.451 0.000) 1.451 4.317 ( 0.000 11.317 0.000) 11.317 4.469 ( 0.000 6.136 0.000) 6.136 4.475 ( 0.000 2.284 0.000) 2.284 4.634 ( 0.000 3.607 0.000) 3.607 4.683 ( 0.000 1.942 0.000) 1.942 4.771 ( 0.000 8.020 0.000) 8.020 4.797 ( 0.000 10.966 0.000) 10.966 5.105 ( 0.000 11.762 0.000) 11.762 5.170 ( 0.000 36.399 0.000) 36.399 5.367 ( 0.000 15.879 0.000) 15.879 5.460 ( 0.000 13.116 0.000) 13.116 5.462 ( 0.000 6.718 0.000) 6.718 5.486 ( 0.000 18.266 0.000) 18.266 5.669 ( 0.000 -9.966 0.000) 9.966 5.764 ( 0.000 -11.433 0.000) 11.433 5.785 ( 0.000 -4.483 0.000) 4.483 5.877 ( 0.000 23.640 0.000) 23.640 5.944 ( 0.000 0.289 0.000) 0.289 6.087 ( 0.000 14.595 0.000) 14.595 6.141 ( 0.000 -6.044 0.000) 6.044 6.414 ( 0.000 -3.223 0.000) 3.223 6.621 ( 0.000 0.021 0.000) 0.021 6.689 ( 0.000 -5.319 0.000) 5.319 6.768 ( 0.000 -5.024 0.000) 5.024 6.902 ( 0.000 5.782 0.000) 5.782 6.957 ( 0.000 2.086 0.000) 2.086 7.004 ( 0.000 5.431 0.000) 5.431 7.105 ( 0.000 1.721 0.000) 1.721 7.267 ( 0.000 8.291 0.000) 8.291 7.269 ( 0.000 4.818 0.000) 4.818 7.291 ( 0.000 12.285 0.000) 12.285 7.414 ( 0.000 8.361 0.000) 8.361 7.534 ( 0.000 -1.865 0.000) 1.865 7.585 ( 0.000 6.226 0.000) 6.226 7.613 ( 0.000 9.106 0.000) 9.106 7.671 ( 0.000 5.382 0.000) 5.382 7.756 ( 0.000 -1.578 0.000) 1.578 7.781 ( 0.000 11.068 0.000) 11.068 7.819 ( 0.000 4.107 0.000) 4.107 7.912 ( 0.000 2.413 0.000) 2.413 8.023 ( 0.000 -3.503 0.000) 3.503 8.033 ( 0.000 -2.815 0.000) 2.815 8.122 ( 0.000 -11.581 0.000) 11.581 8.144 ( 0.000 10.629 0.000) 10.629 8.229 ( 0.000 -0.190 0.000) 0.190 8.313 ( 0.000 -7.716 0.000) 7.716 8.344 ( 0.000 -1.019 0.000) 1.019 8.419 ( 0.000 -0.414 0.000) 0.414 8.525 ( 0.000 7.110 0.000) 7.110 8.574 ( 0.000 4.590 0.000) 4.590 8.606 ( 0.000 10.839 0.000) 10.839 8.873 ( 0.000 -3.683 0.000) 3.683 9.194 ( 0.000 -12.927 0.000) 12.927 9.480 ( 0.000 -13.072 0.000) 13.072 9.524 ( 0.000 -19.251 0.000) 19.251 9.547 ( 0.000 -7.184 0.000) 7.184 9.953 ( 0.000 1.243 0.000) 1.243 10.002 ( 0.000 11.562 0.000) 11.562 10.070 ( 0.000 -8.132 0.000) 8.132 10.504 ( 0.000 -15.598 0.000) 15.598 10.511 ( 0.000 -11.037 0.000) 11.037 10.540 ( 0.000 -17.442 0.000) 17.442 10.927 ( 0.000 -18.257 0.000) 18.257 11.240 ( 0.000 -7.706 0.000) 7.706 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.25 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 10.090 26.776 0.000) 28.614 2.307 ( 6.146 32.750 0.000) 33.321 2.533 ( -0.180 19.297 0.000) 19.298 2.695 ( -10.344 10.576 0.000) 14.793 2.697 ( -1.056 22.390 0.000) 22.415 2.872 ( -8.761 11.080 0.000) 14.126 2.923 ( 1.906 12.024 0.000) 12.174 3.130 ( 4.313 10.796 0.000) 11.625 3.170 ( -1.705 6.140 0.000) 6.373 3.199 ( 2.649 11.041 0.000) 11.354 3.400 ( -3.804 12.106 0.000) 12.690 3.481 ( 4.112 5.346 0.000) 6.744 3.674 ( 5.435 9.224 0.000) 10.706 3.771 ( 1.774 3.063 0.000) 3.539 3.849 ( -2.034 8.767 0.000) 9.000 3.896 ( 0.325 15.121 0.000) 15.125 3.918 ( 2.198 4.224 0.000) 4.762 3.978 ( 4.149 37.219 0.000) 37.450 4.069 ( 1.063 -8.416 0.000) 8.483 4.102 ( -4.142 1.151 0.000) 4.299 4.256 ( 2.353 5.789 0.000) 6.249 4.444 ( -2.802 -0.825 0.000) 2.921 4.536 ( 2.447 6.771 0.000) 7.200 4.553 ( -7.175 7.242 0.000) 10.195 4.664 ( -4.152 -1.106 0.000) 4.297 4.750 ( 6.886 10.569 0.000) 12.614 4.935 ( -12.219 15.843 0.000) 20.008 4.938 ( 5.005 21.234 0.000) 21.816 5.143 ( -0.914 26.681 0.000) 26.697 5.348 ( -2.185 19.173 0.000) 19.297 5.415 ( -3.126 15.772 0.000) 16.079 5.491 ( 1.169 9.546 0.000) 9.617 5.548 ( 5.128 9.255 0.000) 10.581 5.608 ( -2.724 0.350 0.000) 2.747 5.744 ( -2.495 -6.388 0.000) 6.858 5.819 ( -8.987 4.048 0.000) 9.856 5.822 ( 3.806 -2.955 0.000) 4.818 5.938 ( 3.944 17.556 0.000) 17.994 6.045 ( -3.327 11.083 0.000) 11.571 6.144 ( -2.644 -2.217 0.000) 3.451 6.438 ( -1.160 -2.321 0.000) 2.595 6.477 ( -6.939 -1.550 0.000) 7.110 6.642 ( -1.750 -4.062 0.000) 4.423 6.679 ( -0.511 -5.152 0.000) 5.178 6.949 ( 4.147 6.517 0.000) 7.724 7.007 ( 3.836 4.976 0.000) 6.283 7.129 ( 7.713 0.391 0.000) 7.723 7.219 ( -1.803 6.792 0.000) 7.027 7.220 ( -0.336 6.947 0.000) 6.955 7.273 ( 1.148 7.707 0.000) 7.792 7.389 ( 4.584 7.210 0.000) 8.544 7.479 ( 3.002 1.197 0.000) 3.232 7.502 ( -6.721 5.375 0.000) 8.606 7.544 ( -0.578 5.742 0.000) 5.771 7.593 ( 0.813 2.133 0.000) 2.282 7.686 ( 4.337 6.159 0.000) 7.533 7.727 ( -2.304 0.644 0.000) 2.393 7.807 ( -0.854 4.753 0.000) 4.829 7.813 ( 4.277 5.826 0.000) 7.227 7.912 ( -0.757 1.946 0.000) 2.088 8.017 ( -0.938 -0.854 0.000) 1.269 8.110 ( 1.838 -1.459 0.000) 2.347 8.160 ( 4.533 -10.633 0.000) 11.559 8.202 ( 3.210 -0.963 0.000) 3.351 8.223 ( 6.211 6.530 0.000) 9.012 8.324 ( -1.376 -3.678 0.000) 3.927 8.417 ( -0.296 -1.737 0.000) 1.762 8.421 ( 4.334 -7.362 0.000) 8.543 8.535 ( -4.140 5.558 0.000) 6.931 8.536 ( -1.049 11.600 0.000) 11.648 8.630 ( 7.062 -2.873 0.000) 7.624 9.009 ( 7.637 -1.949 0.000) 7.882 9.070 ( -7.152 -12.015 0.000) 13.983 9.409 ( -5.720 -11.341 0.000) 12.702 9.489 ( -4.572 -1.596 0.000) 4.842 9.580 ( -1.110 -9.782 0.000) 9.845 9.756 ( -2.460 2.061 0.000) 3.209 10.032 ( -4.022 -8.688 0.000) 9.573 10.265 ( 11.875 3.312 0.000) 12.329 10.432 ( -4.454 -11.219 0.000) 12.071 10.486 ( -0.504 -15.487 0.000) 15.495 10.583 ( 2.248 -17.675 0.000) 17.818 10.904 ( -1.654 -16.930 0.000) 17.010 11.115 ( -9.982 -5.030 0.000) 11.178 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -14.377 16.741 0.000) 22.067 2.366 ( 14.377 16.741 0.000) 22.067 2.479 ( -5.438 27.297 0.000) 27.834 2.479 ( 5.438 27.297 0.000) 27.834 2.704 ( -5.004 19.373 0.000) 20.009 2.704 ( 5.004 19.373 0.000) 20.009 3.034 ( -6.656 10.722 0.000) 12.620 3.034 ( 6.656 10.722 0.000) 12.620 3.245 ( -0.335 9.743 0.000) 9.749 3.245 ( 0.335 9.743 0.000) 9.749 3.442 ( -7.548 6.754 0.000) 10.129 3.442 ( 7.548 6.754 0.000) 10.129 3.779 ( -2.189 5.821 0.000) 6.219 3.779 ( 2.189 5.821 0.000) 6.219 3.812 ( -3.419 4.616 0.000) 5.744 3.812 ( 3.419 4.616 0.000) 5.744 4.036 ( -3.811 15.039 0.000) 15.515 4.036 ( 3.811 15.039 0.000) 15.515 4.068 ( -0.371 0.897 0.000) 0.971 4.068 ( 0.371 0.897 0.000) 0.971 4.337 ( -4.255 -0.159 0.000) 4.258 4.337 ( 4.255 -0.159 0.000) 4.258 4.551 ( -2.932 15.992 0.000) 16.259 4.551 ( 2.932 15.992 0.000) 16.259 4.640 ( -5.594 3.226 0.000) 6.457 4.640 ( 5.594 3.226 0.000) 6.457 4.926 ( -5.042 23.663 0.000) 24.194 4.926 ( 5.042 23.663 0.000) 24.194 5.218 ( -6.823 14.459 0.000) 15.988 5.218 ( 6.823 14.459 0.000) 15.988 5.458 ( -4.024 17.430 0.000) 17.888 5.458 ( 4.024 17.430 0.000) 17.888 5.627 ( -2.983 8.477 0.000) 8.987 5.627 ( 2.983 8.477 0.000) 8.987 5.667 ( -1.835 -0.997 0.000) 2.089 5.667 ( 1.835 -0.997 0.000) 2.089 5.938 ( -5.979 5.766 0.000) 8.306 5.938 ( 5.979 5.766 0.000) 8.306 6.037 ( -5.212 7.100 0.000) 8.807 6.037 ( 5.212 7.100 0.000) 8.807 6.401 ( -0.324 -4.480 0.000) 4.492 6.401 ( 0.324 -4.480 0.000) 4.492 6.674 ( -1.138 -3.373 0.000) 3.560 6.674 ( 1.138 -3.373 0.000) 3.560 7.062 ( -4.341 9.259 0.000) 10.226 7.062 ( 4.341 9.259 0.000) 10.226 7.161 ( -2.571 0.817 0.000) 2.697 7.161 ( 2.571 0.817 0.000) 2.697 7.257 ( -1.910 6.744 0.000) 7.009 7.257 ( 1.910 6.744 0.000) 7.009 7.434 ( -3.109 2.173 0.000) 3.793 7.434 ( 3.109 2.173 0.000) 3.793 7.498 ( -3.481 6.859 0.000) 7.691 7.498 ( 3.481 6.859 0.000) 7.691 7.662 ( -3.564 1.735 0.000) 3.963 7.662 ( 3.564 1.735 0.000) 3.963 7.772 ( -2.747 5.341 0.000) 6.006 7.772 ( 2.747 5.341 0.000) 6.006 7.901 ( -0.476 -0.630 0.000) 0.790 7.901 ( 0.476 -0.630 0.000) 0.790 8.049 ( -4.654 1.509 0.000) 4.893 8.049 ( 4.654 1.509 0.000) 4.893 8.264 ( -3.763 -3.067 0.000) 4.855 8.264 ( 3.763 -3.067 0.000) 4.855 8.352 ( -5.403 0.550 0.000) 5.431 8.352 ( 5.403 0.550 0.000) 5.431 8.406 ( -6.526 -6.190 0.000) 8.995 8.406 ( 6.526 -6.190 0.000) 8.995 8.491 ( -0.884 3.001 0.000) 3.128 8.491 ( 0.884 3.001 0.000) 3.128 8.838 ( -10.330 -7.865 0.000) 12.983 8.838 ( 10.330 -7.865 0.000) 12.983 9.241 ( -9.575 -9.016 0.000) 13.152 9.241 ( 9.575 -9.016 0.000) 13.152 9.454 ( -3.860 8.849 0.000) 9.654 9.454 ( 3.860 8.849 0.000) 9.654 9.883 ( -8.545 -9.991 0.000) 13.146 9.883 ( 8.545 -9.991 0.000) 13.146 10.380 ( -0.560 -9.418 0.000) 9.435 10.380 ( 0.560 -9.418 0.000) 9.435 10.576 ( -4.966 -12.867 0.000) 13.792 10.576 ( 4.966 -12.867 0.000) 13.792 10.913 ( -4.969 -8.652 0.000) 9.978 10.913 ( 4.969 -8.652 0.000) 9.978 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 0.000 28.799 0.000) 28.799 2.836 ( 0.000 22.221 0.000) 22.221 2.900 ( 0.000 17.445 0.000) 17.445 2.952 ( 0.000 13.147 0.000) 13.147 2.966 ( 0.000 15.314 0.000) 15.314 3.072 ( 0.000 7.632 0.000) 7.632 3.246 ( 0.000 13.582 0.000) 13.582 3.337 ( 0.000 7.604 0.000) 7.604 3.354 ( 0.000 8.878 0.000) 8.878 3.456 ( 0.000 21.861 0.000) 21.861 3.591 ( 0.000 9.258 0.000) 9.258 3.703 ( 0.000 7.076 0.000) 7.076 3.738 ( 0.000 2.887 0.000) 2.887 3.762 ( 0.000 10.552 0.000) 10.552 3.906 ( 0.000 -2.634 0.000) 2.634 3.946 ( 0.000 -1.085 0.000) 1.085 4.011 ( 0.000 1.830 0.000) 1.830 4.053 ( 0.000 9.469 0.000) 9.469 4.140 ( 0.000 -0.009 0.000) 0.009 4.383 ( 0.000 -0.403 0.000) 0.403 4.517 ( 0.000 7.921 0.000) 7.921 4.527 ( 0.000 -2.929 0.000) 2.929 4.599 ( 0.000 -1.690 0.000) 1.690 4.665 ( 0.000 -2.488 0.000) 2.488 4.735 ( 0.000 14.340 0.000) 14.340 4.872 ( 0.000 -0.696 0.000) 0.696 5.056 ( 0.000 31.108 0.000) 31.108 5.337 ( 0.000 -17.623 0.000) 17.623 5.337 ( 0.000 10.939 0.000) 10.939 5.509 ( 0.000 -13.634 0.000) 13.634 5.597 ( 0.000 1.627 0.000) 1.627 5.609 ( 0.000 2.300 0.000) 2.300 5.613 ( 0.000 5.650 0.000) 5.650 5.860 ( 0.000 10.121 0.000) 10.121 5.897 ( 0.000 15.851 0.000) 15.851 5.936 ( 0.000 31.432 0.000) 31.432 5.972 ( 0.000 3.889 0.000) 3.889 6.114 ( 0.000 6.573 0.000) 6.573 6.233 ( 0.000 9.740 0.000) 9.740 6.418 ( 0.000 18.473 0.000) 18.473 6.438 ( 0.000 11.491 0.000) 11.491 6.565 ( 0.000 -8.293 0.000) 8.293 6.601 ( 0.000 -2.693 0.000) 2.693 6.634 ( 0.000 -9.065 0.000) 9.065 6.921 ( 0.000 -2.509 0.000) 2.509 7.060 ( 0.000 9.897 0.000) 9.897 7.065 ( 0.000 0.383 0.000) 0.383 7.152 ( 0.000 5.555 0.000) 5.555 7.371 ( 0.000 2.463 0.000) 2.463 7.387 ( 0.000 7.173 0.000) 7.173 7.492 ( 0.000 -3.291 0.000) 3.291 7.500 ( 0.000 7.899 0.000) 7.899 7.578 ( 0.000 7.656 0.000) 7.656 7.703 ( 0.000 5.096 0.000) 5.096 7.704 ( 0.000 -2.538 0.000) 2.538 7.708 ( 0.000 -2.566 0.000) 2.566 7.779 ( 0.000 5.485 0.000) 5.485 7.825 ( 0.000 -6.921 0.000) 6.921 7.855 ( 0.000 -1.173 0.000) 1.173 7.877 ( 0.000 -3.547 0.000) 3.547 7.962 ( 0.000 2.766 0.000) 2.766 7.964 ( 0.000 2.739 0.000) 2.739 8.034 ( 0.000 2.935 0.000) 2.935 8.129 ( 0.000 -7.998 0.000) 7.998 8.196 ( 0.000 -3.029 0.000) 3.029 8.242 ( 0.000 3.835 0.000) 3.835 8.364 ( 0.000 -1.454 0.000) 1.454 8.391 ( 0.000 -2.307 0.000) 2.307 8.596 ( 0.000 4.665 0.000) 4.665 8.787 ( 0.000 9.715 0.000) 9.715 8.791 ( 0.000 6.430 0.000) 6.430 8.829 ( 0.000 -1.222 0.000) 1.222 8.979 ( 0.000 -6.716 0.000) 6.716 9.239 ( 0.000 -9.275 0.000) 9.275 9.266 ( 0.000 -8.899 0.000) 8.899 9.429 ( 0.000 -5.818 0.000) 5.818 9.918 ( 0.000 -7.351 0.000) 7.351 9.969 ( 0.000 -2.575 0.000) 2.575 10.172 ( 0.000 4.337 0.000) 4.337 10.191 ( 0.000 -18.561 0.000) 18.561 10.252 ( 0.000 -8.804 0.000) 8.804 10.350 ( 0.000 -6.206 0.000) 6.206 10.595 ( 0.000 -15.539 0.000) 15.539 11.051 ( 0.000 -11.791 0.000) 11.791 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 3.032 25.271 0.000) 25.452 2.822 ( -3.060 13.688 0.000) 14.026 2.907 ( 1.593 18.851 0.000) 18.919 2.954 ( -0.230 23.542 0.000) 23.543 3.056 ( 6.279 13.648 0.000) 15.023 3.078 ( 0.313 10.365 0.000) 10.370 3.202 ( -1.083 15.055 0.000) 15.094 3.305 ( -2.845 7.869 0.000) 8.367 3.404 ( -2.080 18.546 0.000) 18.662 3.408 ( 3.388 10.265 0.000) 10.809 3.586 ( 1.789 6.388 0.000) 6.634 3.612 ( -4.727 8.834 0.000) 10.020 3.805 ( -3.084 0.293 0.000) 3.098 3.869 ( 4.948 10.780 0.000) 11.861 3.922 ( 0.641 -4.303 0.000) 4.350 3.931 ( 5.210 0.607 0.000) 5.245 4.008 ( -0.834 3.171 0.000) 3.279 4.029 ( -2.321 8.701 0.000) 9.006 4.107 ( -2.792 0.696 0.000) 2.878 4.317 ( -3.237 0.150 0.000) 3.240 4.325 ( -3.825 -2.850 0.000) 4.770 4.474 ( -13.698 1.154 0.000) 13.747 4.597 ( 0.341 1.525 0.000) 1.563 4.635 ( -3.371 -0.755 0.000) 3.455 4.858 ( 14.426 0.203 0.000) 14.427 4.960 ( 4.276 23.918 0.000) 24.297 5.198 ( 9.840 14.164 0.000) 17.247 5.246 ( -6.883 13.720 0.000) 15.350 5.336 ( -2.212 -11.817 0.000) 12.022 5.529 ( 1.587 -6.193 0.000) 6.393 5.585 ( -0.850 3.266 0.000) 3.374 5.626 ( -1.605 2.028 0.000) 2.586 5.644 ( 4.068 -0.263 0.000) 4.077 5.816 ( -5.476 14.668 0.000) 15.657 5.823 ( 0.323 18.043 0.000) 18.046 5.948 ( -2.355 8.793 0.000) 9.103 6.001 ( 3.684 20.064 0.000) 20.399 6.117 ( -1.045 8.944 0.000) 9.005 6.307 ( 2.287 18.176 0.000) 18.319 6.370 ( -3.549 12.558 0.000) 13.050 6.480 ( 3.979 6.284 0.000) 7.438 6.510 ( -3.579 6.314 0.000) 7.258 6.549 ( -4.406 -4.267 0.000) 6.133 6.584 ( 0.529 -3.587 0.000) 3.625 6.964 ( 4.258 -4.009 0.000) 5.848 7.083 ( 3.253 3.528 0.000) 4.799 7.132 ( 5.130 1.731 0.000) 5.414 7.232 ( -0.301 -4.995 0.000) 5.004 7.336 ( -2.365 4.355 0.000) 4.956 7.381 ( -0.371 2.114 0.000) 2.146 7.441 ( -2.857 -4.467 0.000) 5.303 7.493 ( -9.387 -1.367 0.000) 9.486 7.567 ( 3.504 6.469 0.000) 7.357 7.608 ( 3.047 2.706 0.000) 4.076 7.708 ( 0.119 7.058 0.000) 7.059 7.767 ( 0.184 2.990 0.000) 2.995 7.773 ( -1.299 1.356 0.000) 1.878 7.823 ( -2.209 -4.621 0.000) 5.122 7.879 ( 0.468 -0.539 0.000) 0.714 7.890 ( -3.670 -0.242 0.000) 3.678 7.916 ( 5.824 -3.183 0.000) 6.637 8.021 ( 3.772 0.134 0.000) 3.775 8.037 ( 1.852 1.024 0.000) 2.116 8.197 ( 0.252 -0.295 0.000) 0.388 8.251 ( 3.544 -3.387 0.000) 4.902 8.270 ( 4.268 -0.437 0.000) 4.290 8.346 ( -0.235 -1.945 0.000) 1.960 8.391 ( 0.335 -2.050 0.000) 2.078 8.627 ( 2.628 2.607 0.000) 3.702 8.651 ( -5.325 4.997 0.000) 7.303 8.740 ( -4.262 7.037 0.000) 8.228 8.867 ( -5.338 -8.070 0.000) 9.676 8.991 ( 4.446 -0.058 0.000) 4.446 9.213 ( -4.438 -8.044 0.000) 9.187 9.371 ( 9.670 -7.092 0.000) 11.992 9.483 ( 4.213 -0.562 0.000) 4.250 9.861 ( -6.286 2.735 0.000) 6.855 9.875 ( -4.025 -7.466 0.000) 8.482 10.198 ( 0.168 -17.001 0.000) 17.002 10.222 ( -1.490 -10.720 0.000) 10.823 10.281 ( 4.237 -3.939 0.000) 5.785 10.304 ( -2.423 -7.478 0.000) 7.861 10.625 ( 3.911 -10.991 0.000) 11.666 10.976 ( -6.585 -9.402 0.000) 11.478 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -6.787 16.773 0.000) 18.094 2.691 ( 6.787 16.773 0.000) 18.094 2.952 ( -1.507 21.032 0.000) 21.086 2.952 ( 1.507 21.032 0.000) 21.086 3.097 ( -1.839 19.598 0.000) 19.684 3.097 ( 1.839 19.598 0.000) 19.684 3.238 ( -3.082 10.834 0.000) 11.264 3.238 ( 3.082 10.834 0.000) 11.264 3.451 ( -2.068 11.521 0.000) 11.705 3.451 ( 2.068 11.521 0.000) 11.705 3.553 ( -3.013 5.569 0.000) 6.332 3.553 ( 3.013 5.569 0.000) 6.332 3.805 ( -7.977 -0.773 0.000) 8.014 3.805 ( 7.977 -0.773 0.000) 8.014 3.959 ( -3.571 8.327 0.000) 9.060 3.959 ( 3.571 8.327 0.000) 9.060 4.046 ( -2.840 2.003 0.000) 3.476 4.046 ( 2.840 2.003 0.000) 3.476 4.161 ( -12.297 0.938 0.000) 12.333 4.161 ( 12.297 0.938 0.000) 12.333 4.301 ( -0.548 -3.383 0.000) 3.427 4.301 ( 0.548 -3.383 0.000) 3.427 4.598 ( -0.213 0.234 0.000) 0.316 4.598 ( 0.213 0.234 0.000) 0.316 5.075 ( -4.771 19.980 0.000) 20.542 5.075 ( 4.771 19.980 0.000) 20.542 5.152 ( -8.696 -0.588 0.000) 8.716 5.152 ( 8.696 -0.588 0.000) 8.716 5.477 ( -10.722 5.576 0.000) 12.085 5.477 ( 10.722 5.576 0.000) 12.085 5.566 ( -1.485 2.276 0.000) 2.718 5.566 ( 1.485 2.276 0.000) 2.718 5.727 ( -3.002 4.292 0.000) 5.237 5.727 ( 3.002 4.292 0.000) 5.237 5.876 ( -3.584 13.775 0.000) 14.234 5.876 ( 3.584 13.775 0.000) 14.234 6.076 ( -2.551 15.375 0.000) 15.586 6.076 ( 2.551 15.375 0.000) 15.586 6.312 ( -0.637 14.492 0.000) 14.506 6.312 ( 0.637 14.492 0.000) 14.506 6.461 ( -0.057 11.362 0.000) 11.362 6.461 ( 0.057 11.362 0.000) 11.362 6.600 ( -1.416 -3.567 0.000) 3.837 6.600 ( 1.416 -3.567 0.000) 3.837 7.107 ( -7.927 -4.864 0.000) 9.300 7.107 ( 7.927 -4.864 0.000) 9.300 7.184 ( -3.493 1.714 0.000) 3.891 7.184 ( 3.493 1.714 0.000) 3.891 7.331 ( -1.982 -1.749 0.000) 2.643 7.331 ( 1.982 -1.749 0.000) 2.643 7.369 ( -1.764 -5.073 0.000) 5.371 7.369 ( 1.764 -5.073 0.000) 5.371 7.653 ( -3.171 7.533 0.000) 8.173 7.653 ( 3.171 7.533 0.000) 8.173 7.718 ( -3.285 4.577 0.000) 5.634 7.718 ( 3.285 4.577 0.000) 5.634 7.781 ( -1.077 -3.836 0.000) 3.985 7.781 ( 1.077 -3.836 0.000) 3.985 7.875 ( -0.884 -0.596 0.000) 1.066 7.875 ( 0.884 -0.596 0.000) 1.066 8.018 ( -3.884 -1.344 0.000) 4.110 8.018 ( 3.884 -1.344 0.000) 4.110 8.139 ( -4.914 -1.970 0.000) 5.294 8.139 ( 4.914 -1.970 0.000) 5.294 8.304 ( -1.398 -1.389 0.000) 1.970 8.304 ( 1.398 -1.389 0.000) 1.970 8.397 ( -1.639 -1.020 0.000) 1.930 8.397 ( 1.639 -1.020 0.000) 1.930 8.620 ( -3.459 4.683 0.000) 5.822 8.620 ( 3.459 4.683 0.000) 5.822 8.727 ( -5.744 -2.927 0.000) 6.447 8.727 ( 5.744 -2.927 0.000) 6.447 9.098 ( -5.304 -5.251 0.000) 7.463 9.098 ( 5.304 -5.251 0.000) 7.463 9.542 ( -2.264 0.101 0.000) 2.266 9.542 ( 2.264 0.101 0.000) 2.266 9.780 ( -1.321 -1.823 0.000) 2.251 9.780 ( 1.321 -1.823 0.000) 2.251 10.193 ( -0.353 -10.633 0.000) 10.638 10.193 ( 0.353 -10.633 0.000) 10.639 10.303 ( -1.211 -12.994 0.000) 13.050 10.303 ( 1.211 -12.994 0.000) 13.050 10.788 ( -9.497 -6.152 0.000) 11.315 10.788 ( 9.497 -6.152 0.000) 11.315 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( 0.000 7.002 0.000) 7.002 3.055 ( 0.000 22.902 0.000) 22.902 3.199 ( 0.000 12.466 0.000) 12.466 3.199 ( 0.000 5.086 0.000) 5.086 3.205 ( 0.000 13.678 0.000) 13.678 3.431 ( 0.000 23.506 0.000) 23.506 3.502 ( 0.000 12.265 0.000) 12.265 3.507 ( 0.000 10.812 0.000) 10.812 3.508 ( 0.000 7.363 0.000) 7.363 3.664 ( 0.000 -5.409 0.000) 5.409 3.738 ( 0.000 4.609 0.000) 4.609 3.817 ( 0.000 5.177 0.000) 5.177 3.891 ( 0.000 21.969 0.000) 21.969 3.927 ( 0.000 0.164 0.000) 0.164 3.962 ( 0.000 7.533 0.000) 7.533 4.027 ( 0.000 1.717 0.000) 1.717 4.052 ( 0.000 12.680 0.000) 12.680 4.175 ( 0.000 4.498 0.000) 4.498 4.249 ( 0.000 10.402 0.000) 10.402 4.315 ( 0.000 -4.752 0.000) 4.752 4.362 ( 0.000 -9.884 0.000) 9.884 4.602 ( 0.000 -4.043 0.000) 4.043 4.625 ( 0.000 3.644 0.000) 3.644 4.654 ( 0.000 5.372 0.000) 5.372 4.790 ( 0.000 -7.385 0.000) 7.385 4.801 ( 0.000 -2.295 0.000) 2.295 4.977 ( 0.000 -17.822 0.000) 17.822 5.233 ( 0.000 -14.052 0.000) 14.052 5.369 ( 0.000 -9.758 0.000) 9.758 5.440 ( 0.000 -0.203 0.000) 0.203 5.615 ( 0.000 4.354 0.000) 4.354 5.618 ( 0.000 -4.794 0.000) 4.794 5.925 ( 0.000 30.786 0.000) 30.786 5.967 ( 0.000 -4.237 0.000) 4.237 6.006 ( 0.000 5.550 0.000) 5.550 6.080 ( 0.000 -4.869 0.000) 4.869 6.088 ( 0.000 4.569 0.000) 4.569 6.356 ( 0.000 -12.570 0.000) 12.570 6.409 ( 0.000 -11.759 0.000) 11.759 6.418 ( 0.000 19.262 0.000) 19.262 6.421 ( 0.000 4.261 0.000) 4.261 6.443 ( 0.000 -8.623 0.000) 8.623 6.816 ( 0.000 15.845 0.000) 15.845 6.883 ( 0.000 26.595 0.000) 26.595 6.896 ( 0.000 1.374 0.000) 1.374 7.017 ( 0.000 -3.951 0.000) 3.951 7.264 ( 0.000 4.002 0.000) 4.002 7.295 ( 0.000 -3.232 0.000) 3.232 7.381 ( 0.000 5.864 0.000) 5.864 7.452 ( 0.000 5.524 0.000) 5.524 7.501 ( 0.000 4.136 0.000) 4.136 7.510 ( 0.000 1.360 0.000) 1.360 7.609 ( 0.000 -6.139 0.000) 6.139 7.701 ( 0.000 2.572 0.000) 2.572 7.712 ( 0.000 3.574 0.000) 3.574 7.748 ( 0.000 8.354 0.000) 8.354 7.807 ( 0.000 4.271 0.000) 4.271 7.865 ( 0.000 3.032 0.000) 3.032 7.911 ( 0.000 7.526 0.000) 7.526 7.993 ( 0.000 7.864 0.000) 7.864 8.003 ( 0.000 1.000 0.000) 1.000 8.040 ( 0.000 3.640 0.000) 3.640 8.042 ( 0.000 -1.174 0.000) 1.174 8.133 ( 0.000 7.474 0.000) 7.474 8.180 ( 0.000 4.307 0.000) 4.307 8.281 ( 0.000 -6.029 0.000) 6.029 8.323 ( 0.000 -4.336 0.000) 4.336 8.349 ( 0.000 6.888 0.000) 6.888 8.686 ( 0.000 3.685 0.000) 3.685 8.794 ( 0.000 -3.140 0.000) 3.140 8.813 ( 0.000 0.157 0.000) 0.157 8.921 ( 0.000 3.745 0.000) 3.745 8.996 ( 0.000 4.349 0.000) 4.349 9.143 ( 0.000 -2.996 0.000) 2.996 9.157 ( 0.000 -0.319 0.000) 0.319 9.286 ( 0.000 -9.473 0.000) 9.473 9.788 ( 0.000 -6.322 0.000) 6.322 9.801 ( 0.000 -12.711 0.000) 12.711 9.823 ( 0.000 -19.633 0.000) 19.633 10.101 ( 0.000 -12.173 0.000) 12.173 10.183 ( 0.000 -0.701 0.000) 0.701 10.251 ( 0.000 -4.249 0.000) 4.249 10.376 ( 0.000 -6.566 0.000) 6.566 10.792 ( 0.000 -14.680 0.000) 14.680 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( -1.457 8.993 0.000) 9.111 3.029 ( -1.946 20.700 0.000) 20.791 3.232 ( 2.346 13.664 0.000) 13.864 3.233 ( 2.578 6.193 0.000) 6.708 3.267 ( 5.573 9.640 0.000) 11.135 3.434 ( -0.953 20.954 0.000) 20.976 3.458 ( -1.431 10.999 0.000) 11.092 3.485 ( -2.108 11.138 0.000) 11.335 3.581 ( 5.802 7.846 0.000) 9.758 3.643 ( -1.499 -1.185 0.000) 1.910 3.739 ( 1.485 8.327 0.000) 8.458 3.794 ( -6.694 0.507 0.000) 6.714 3.801 ( -4.489 17.227 0.000) 17.802 3.961 ( 5.786 1.571 0.000) 5.996 3.970 ( -3.016 6.514 0.000) 7.178 4.046 ( 0.568 4.841 0.000) 4.874 4.102 ( 4.240 9.570 0.000) 10.467 4.124 ( -2.968 4.308 0.000) 5.231 4.233 ( -1.350 8.342 0.000) 8.451 4.247 ( -4.059 -2.544 0.000) 4.790 4.298 ( -2.337 0.445 0.000) 2.379 4.449 ( -11.982 -2.673 0.000) 12.276 4.619 ( -1.749 -0.558 0.000) 1.835 4.643 ( -0.371 3.744 0.000) 3.763 4.806 ( 10.389 -4.072 0.000) 11.158 5.027 ( 2.696 -16.541 0.000) 16.759 5.061 ( 9.614 -6.459 0.000) 11.582 5.230 ( 0.264 -10.529 0.000) 10.532 5.324 ( -3.297 -9.073 0.000) 9.654 5.466 ( -8.068 -4.736 0.000) 9.356 5.495 ( 4.301 -3.853 0.000) 5.775 5.677 ( -0.401 -0.770 0.000) 0.868 5.969 ( 2.131 30.257 0.000) 30.332 5.970 ( 0.690 1.949 0.000) 2.067 6.075 ( 5.144 7.032 0.000) 8.712 6.111 ( 0.307 6.241 0.000) 6.249 6.144 ( 6.018 -2.334 0.000) 6.454 6.303 ( 1.836 -6.548 0.000) 6.801 6.401 ( -0.172 10.733 0.000) 10.734 6.418 ( -0.697 -5.673 0.000) 5.716 6.536 ( 9.000 0.826 0.000) 9.038 6.563 ( 5.919 -1.350 0.000) 6.071 6.778 ( -6.275 14.080 0.000) 15.415 6.782 ( -2.090 12.997 0.000) 13.164 6.963 ( 3.323 11.188 0.000) 11.671 7.047 ( 1.150 -4.058 0.000) 4.217 7.207 ( -9.980 4.341 0.000) 10.883 7.221 ( -5.845 -2.200 0.000) 6.245 7.305 ( -1.851 -6.559 0.000) 6.815 7.325 ( -4.214 4.177 0.000) 5.933 7.425 ( -4.247 1.394 0.000) 4.470 7.493 ( -8.984 3.574 0.000) 9.669 7.635 ( 4.833 -0.224 0.000) 4.838 7.662 ( 3.692 5.675 0.000) 6.770 7.781 ( 1.083 4.959 0.000) 5.075 7.811 ( 0.953 6.726 0.000) 6.793 7.817 ( 1.780 1.320 0.000) 2.216 7.864 ( -0.584 1.225 0.000) 1.357 7.905 ( -0.762 7.887 0.000) 7.924 7.938 ( -2.350 3.593 0.000) 4.294 8.021 ( -1.566 7.895 0.000) 8.048 8.047 ( 1.505 -0.261 0.000) 1.528 8.060 ( 2.235 2.351 0.000) 3.244 8.182 ( 7.594 1.900 0.000) 7.828 8.250 ( -2.549 -0.977 0.000) 2.730 8.304 ( -0.200 -0.307 0.000) 0.366 8.304 ( -0.375 -0.078 0.000) 0.383 8.348 ( 5.696 3.787 0.000) 6.840 8.690 ( -0.541 2.998 0.000) 3.046 8.694 ( -5.281 -0.157 0.000) 5.283 8.773 ( -3.822 -1.977 0.000) 4.303 8.811 ( -7.059 0.453 0.000) 7.073 9.001 ( 0.945 1.097 0.000) 1.448 9.102 ( -2.951 -3.467 0.000) 4.553 9.315 ( 10.581 0.175 0.000) 10.583 9.439 ( 9.924 -3.985 0.000) 10.694 9.743 ( -3.824 -6.403 0.000) 7.458 9.779 ( -1.796 -10.134 0.000) 10.292 9.837 ( 1.393 -19.429 0.000) 19.479 10.034 ( -5.489 -12.695 0.000) 13.831 10.172 ( -0.695 -2.820 0.000) 2.904 10.213 ( -2.629 -3.128 0.000) 4.086 10.472 ( 7.342 -6.503 0.000) 9.808 10.758 ( -3.329 -12.835 0.000) 13.260 ======================= Grid point 27 (18/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( -0.346 14.535 0.000) 14.539 2.999 ( 0.346 14.535 0.000) 14.539 3.270 ( -0.166 10.868 0.000) 10.870 3.270 ( 0.166 10.868 0.000) 10.870 3.395 ( -3.596 12.079 0.000) 12.603 3.395 ( 3.596 12.079 0.000) 12.603 3.445 ( -0.164 9.350 0.000) 9.352 3.445 ( 0.164 9.350 0.000) 9.352 3.638 ( -2.906 4.253 0.000) 5.151 3.638 ( 2.906 4.253 0.000) 5.151 3.713 ( -4.052 13.342 0.000) 13.943 3.713 ( 4.052 13.342 0.000) 13.943 3.834 ( -7.146 5.381 0.000) 8.946 3.834 ( 7.146 5.381 0.000) 8.946 4.055 ( -0.149 2.495 0.000) 2.500 4.055 ( 0.149 2.495 0.000) 2.500 4.137 ( -4.514 0.831 0.000) 4.590 4.137 ( 4.514 0.831 0.000) 4.590 4.204 ( -0.929 8.231 0.000) 8.283 4.204 ( 0.929 8.231 0.000) 8.283 4.272 ( -1.398 2.332 0.000) 2.719 4.272 ( 1.398 2.332 0.000) 2.719 4.621 ( -1.249 2.497 0.000) 2.791 4.621 ( 1.249 2.497 0.000) 2.791 4.993 ( -5.615 -11.414 0.000) 12.720 4.993 ( 5.615 -11.414 0.000) 12.720 5.258 ( -2.297 -9.537 0.000) 9.810 5.258 ( 2.297 -9.537 0.000) 9.810 5.271 ( -9.405 -6.212 0.000) 11.271 5.271 ( 9.405 -6.212 0.000) 11.271 5.605 ( -5.089 -5.215 0.000) 7.286 5.605 ( 5.089 -5.215 0.000) 7.286 5.991 ( -0.445 13.774 0.000) 13.781 5.991 ( 0.445 13.774 0.000) 13.781 6.108 ( -0.237 10.955 0.000) 10.958 6.108 ( 0.237 10.955 0.000) 10.958 6.301 ( -2.908 8.073 0.000) 8.581 6.301 ( 2.908 8.073 0.000) 8.581 6.460 ( -1.945 -6.728 0.000) 7.003 6.460 ( 1.945 -6.728 0.000) 7.003 6.603 ( -3.607 9.590 0.000) 10.246 6.603 ( 3.607 9.590 0.000) 10.246 6.745 ( -3.860 12.242 0.000) 12.836 6.745 ( 3.860 12.242 0.000) 12.836 7.021 ( -1.142 -7.126 0.000) 7.217 7.021 ( 1.142 -7.126 0.000) 7.217 7.086 ( -6.533 -2.005 0.000) 6.834 7.086 ( 6.533 -2.005 0.000) 6.834 7.305 ( -3.294 6.534 0.000) 7.318 7.305 ( 3.294 6.534 0.000) 7.318 7.346 ( -0.719 -2.413 0.000) 2.517 7.346 ( 0.719 -2.413 0.000) 2.517 7.732 ( -1.563 3.272 0.000) 3.626 7.732 ( 1.563 3.272 0.000) 3.626 7.775 ( -2.946 4.209 0.000) 5.138 7.775 ( 2.946 4.209 0.000) 5.138 7.862 ( -2.016 5.762 0.000) 6.105 7.862 ( 2.016 5.762 0.000) 6.105 7.887 ( -1.938 3.213 0.000) 3.752 7.887 ( 1.938 3.213 0.000) 3.752 8.058 ( -3.171 4.269 0.000) 5.318 8.058 ( 3.171 4.269 0.000) 5.318 8.117 ( -3.669 -1.543 0.000) 3.980 8.117 ( 3.669 -1.543 0.000) 3.980 8.295 ( -0.497 -1.436 0.000) 1.519 8.295 ( 0.497 -1.435 0.000) 1.519 8.398 ( -4.258 4.350 0.000) 6.087 8.398 ( 4.258 4.350 0.000) 6.087 8.635 ( -1.941 -1.161 0.000) 2.261 8.635 ( 1.941 -1.161 0.000) 2.261 8.721 ( -0.376 0.126 0.000) 0.397 8.721 ( 0.376 0.126 0.000) 0.397 9.038 ( -2.451 -1.301 0.000) 2.775 9.038 ( 2.451 -1.301 0.000) 2.775 9.522 ( -6.063 -1.265 0.000) 6.193 9.522 ( 6.063 -1.265 0.000) 6.193 9.716 ( -3.657 -5.488 0.000) 6.595 9.716 ( 3.657 -5.488 0.000) 6.595 9.902 ( -5.048 -18.150 0.000) 18.839 9.902 ( 5.048 -18.150 0.000) 18.839 10.170 ( -0.855 -2.393 0.000) 2.541 10.170 ( 0.855 -2.393 0.000) 2.541 10.641 ( -7.084 -9.158 0.000) 11.578 10.641 ( 7.084 -9.158 0.000) 11.578 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 0.000 5.308 0.000) 5.308 3.256 ( 0.000 0.761 0.000) 0.761 3.358 ( 0.000 4.611 0.000) 4.611 3.381 ( 0.000 8.536 0.000) 8.536 3.480 ( 0.000 13.300 0.000) 13.300 3.640 ( 0.000 7.005 0.000) 7.005 3.645 ( 0.000 6.805 0.000) 6.805 3.676 ( 0.000 6.510 0.000) 6.510 3.772 ( 0.000 8.557 0.000) 8.557 3.774 ( 0.000 16.192 0.000) 16.192 3.778 ( 0.000 0.873 0.000) 0.873 3.932 ( 0.000 -6.627 0.000) 6.627 3.934 ( 0.000 5.195 0.000) 5.195 3.942 ( 0.000 0.573 0.000) 0.573 4.075 ( 0.000 -4.812 0.000) 4.812 4.214 ( 0.000 8.799 0.000) 8.799 4.216 ( 0.000 -0.626 0.000) 0.626 4.296 ( 0.000 5.309 0.000) 5.309 4.305 ( 0.000 7.013 0.000) 7.013 4.334 ( 0.000 14.393 0.000) 14.393 4.446 ( 0.000 8.324 0.000) 8.324 4.490 ( 0.000 -7.394 0.000) 7.394 4.642 ( 0.000 -4.749 0.000) 4.749 4.650 ( 0.000 -10.695 0.000) 10.695 4.653 ( 0.000 -1.397 0.000) 1.397 4.757 ( 0.000 -5.616 0.000) 5.616 4.812 ( 0.000 11.113 0.000) 11.113 5.014 ( 0.000 -6.943 0.000) 6.943 5.150 ( 0.000 -9.830 0.000) 9.830 5.320 ( 0.000 -11.399 0.000) 11.399 5.477 ( 0.000 -7.944 0.000) 7.944 5.629 ( 0.000 -7.311 0.000) 7.311 5.862 ( 0.000 -2.458 0.000) 2.458 5.924 ( 0.000 -4.526 0.000) 4.526 5.971 ( 0.000 -5.343 0.000) 5.343 6.076 ( 0.000 -6.307 0.000) 6.307 6.156 ( 0.000 -6.156 0.000) 6.156 6.193 ( 0.000 -7.741 0.000) 7.741 6.341 ( 0.000 -1.246 0.000) 1.246 6.416 ( 0.000 -3.137 0.000) 3.137 6.596 ( 0.000 28.808 0.000) 28.808 6.756 ( 0.000 14.810 0.000) 14.810 6.963 ( 0.000 -1.009 0.000) 1.009 6.967 ( 0.000 4.989 0.000) 4.989 6.995 ( 0.000 2.276 0.000) 2.276 7.119 ( 0.000 -2.147 0.000) 2.147 7.128 ( 0.000 -7.637 0.000) 7.637 7.224 ( 0.000 -3.381 0.000) 3.381 7.534 ( 0.000 2.381 0.000) 2.381 7.540 ( 0.000 0.039 0.000) 0.039 7.587 ( 0.000 5.684 0.000) 5.684 7.648 ( 0.000 13.494 0.000) 13.494 7.703 ( 0.000 11.331 0.000) 11.331 7.759 ( 0.000 1.957 0.000) 1.957 7.777 ( 0.000 4.291 0.000) 4.291 7.874 ( 0.000 4.996 0.000) 4.996 7.904 ( 0.000 0.753 0.000) 0.753 7.964 ( 0.000 7.478 0.000) 7.478 7.998 ( 0.000 0.679 0.000) 0.679 8.013 ( 0.000 0.018 0.000) 0.018 8.049 ( 0.000 1.411 0.000) 1.411 8.090 ( 0.000 2.729 0.000) 2.729 8.157 ( 0.000 -6.241 0.000) 6.241 8.194 ( 0.000 13.363 0.000) 13.363 8.238 ( 0.000 -4.332 0.000) 4.332 8.314 ( 0.000 9.935 0.000) 9.935 8.373 ( 0.000 13.413 0.000) 13.413 8.548 ( 0.000 15.432 0.000) 15.432 8.704 ( 0.000 -3.647 0.000) 3.647 8.706 ( 0.000 -5.044 0.000) 5.044 8.859 ( 0.000 1.889 0.000) 1.889 8.885 ( 0.000 -4.274 0.000) 4.274 9.069 ( 0.000 4.195 0.000) 4.195 9.080 ( 0.000 -10.729 0.000) 10.729 9.184 ( 0.000 2.084 0.000) 2.084 9.200 ( 0.000 4.780 0.000) 4.780 9.446 ( 0.000 -16.838 0.000) 16.838 9.562 ( 0.000 -9.881 0.000) 9.881 9.654 ( 0.000 -8.130 0.000) 8.130 9.796 ( 0.000 -17.200 0.000) 17.200 10.176 ( 0.000 -0.006 0.000) 0.006 10.204 ( 0.000 0.303 0.000) 0.303 10.274 ( 0.000 -4.815 0.000) 4.815 10.507 ( 0.000 -13.977 0.000) 13.977 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 1.464 6.849 0.000) 7.004 3.295 ( 3.271 0.541 0.000) 3.316 3.325 ( -3.894 7.904 0.000) 8.811 3.383 ( 0.536 4.343 0.000) 4.376 3.498 ( 2.394 12.456 0.000) 12.684 3.600 ( -2.757 4.838 0.000) 5.568 3.609 ( -1.971 5.457 0.000) 5.802 3.672 ( -2.073 2.454 0.000) 3.212 3.752 ( 1.671 8.861 0.000) 9.017 3.796 ( 0.862 15.639 0.000) 15.663 3.824 ( 0.822 6.118 0.000) 6.173 3.923 ( -1.856 -3.803 0.000) 4.231 3.932 ( 0.950 6.030 0.000) 6.104 3.971 ( 2.126 0.037 0.000) 2.126 3.997 ( -4.124 -5.484 0.000) 6.862 4.173 ( -4.285 4.785 0.000) 6.423 4.203 ( -0.138 4.366 0.000) 4.368 4.253 ( -1.941 8.090 0.000) 8.320 4.322 ( 0.892 5.765 0.000) 5.834 4.358 ( 0.410 8.444 0.000) 8.454 4.422 ( -2.959 2.775 0.000) 4.056 4.442 ( -0.604 8.427 0.000) 8.448 4.638 ( 2.582 3.258 0.000) 4.157 4.683 ( 1.861 -3.952 0.000) 4.368 4.712 ( 3.110 -14.129 0.000) 14.467 4.798 ( -1.022 7.192 0.000) 7.264 4.876 ( 6.214 -10.600 0.000) 12.287 5.048 ( 3.323 -6.612 0.000) 7.400 5.094 ( -4.534 -10.515 0.000) 11.451 5.347 ( -8.624 -7.204 0.000) 11.237 5.348 ( 2.676 -11.555 0.000) 11.861 5.563 ( -5.378 -11.469 0.000) 12.668 5.983 ( 6.319 0.944 0.000) 6.390 6.051 ( 10.126 -4.328 0.000) 11.012 6.084 ( 7.346 -3.366 0.000) 8.080 6.116 ( 5.728 -5.728 0.000) 8.101 6.184 ( 5.478 -0.050 0.000) 5.478 6.333 ( 0.307 -2.028 0.000) 2.051 6.346 ( -4.092 2.743 0.000) 4.926 6.378 ( 9.441 -9.551 0.000) 13.430 6.696 ( 6.897 18.668 0.000) 19.902 6.720 ( -2.478 11.813 0.000) 12.071 6.856 ( -5.306 -0.205 0.000) 5.310 6.909 ( -4.515 5.973 0.000) 7.487 7.080 ( 3.962 1.031 0.000) 4.094 7.101 ( -3.989 -6.195 0.000) 7.368 7.103 ( -2.830 -4.213 0.000) 5.076 7.171 ( -4.636 0.354 0.000) 4.649 7.412 ( -6.351 11.047 0.000) 12.742 7.488 ( -3.802 4.628 0.000) 5.989 7.526 ( -5.604 7.809 0.000) 9.612 7.583 ( -8.558 3.191 0.000) 9.134 7.673 ( 5.660 6.988 0.000) 8.992 7.789 ( 2.118 5.901 0.000) 6.269 7.862 ( 2.920 3.764 0.000) 4.764 7.874 ( -0.021 3.931 0.000) 3.931 7.901 ( -0.109 1.553 0.000) 1.557 7.965 ( -0.213 6.940 0.000) 6.943 7.973 ( -1.845 1.076 0.000) 2.135 8.015 ( 1.283 1.086 0.000) 1.681 8.034 ( -2.543 1.715 0.000) 3.067 8.075 ( 1.234 -0.510 0.000) 1.335 8.169 ( 0.844 -2.630 0.000) 2.762 8.188 ( -3.658 6.078 0.000) 7.094 8.230 ( -0.877 -1.633 0.000) 1.854 8.305 ( 2.015 4.648 0.000) 5.066 8.460 ( 0.112 16.335 0.000) 16.335 8.498 ( 2.743 3.383 0.000) 4.355 8.660 ( -0.765 1.554 0.000) 1.733 8.668 ( -6.392 -6.797 0.000) 9.330 8.819 ( -3.964 5.556 0.000) 6.825 8.820 ( -2.594 3.699 0.000) 4.518 9.028 ( -1.129 2.099 0.000) 2.383 9.049 ( -1.469 -4.219 0.000) 4.468 9.328 ( 8.406 -0.845 0.000) 8.448 9.346 ( 9.724 -9.417 0.000) 13.537 9.475 ( 1.971 -11.521 0.000) 11.688 9.562 ( 0.052 -9.761 0.000) 9.761 9.630 ( -2.044 -6.329 0.000) 6.651 9.744 ( -4.792 -15.127 0.000) 15.868 10.165 ( -0.402 1.161 0.000) 1.229 10.189 ( -1.081 1.389 0.000) 1.760 10.340 ( 4.862 -7.023 0.000) 8.542 10.501 ( -1.033 -13.054 0.000) 13.095 ======================= Grid point 32 (21/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( -3.825 8.836 0.000) 9.629 3.229 ( 3.825 8.836 0.000) 9.629 3.371 ( -2.528 0.693 0.000) 2.622 3.371 ( 2.528 0.693 0.000) 2.622 3.561 ( -2.062 4.947 0.000) 5.360 3.561 ( 2.062 4.947 0.000) 5.360 3.592 ( -2.059 7.387 0.000) 7.669 3.592 ( 2.059 7.387 0.000) 7.669 3.808 ( -0.956 11.490 0.000) 11.530 3.808 ( 0.956 11.490 0.000) 11.530 3.836 ( -4.401 2.680 0.000) 5.152 3.836 ( 4.401 2.680 0.000) 5.152 3.963 ( -0.886 -0.025 0.000) 0.886 3.963 ( 0.886 -0.025 0.000) 0.886 4.051 ( -5.449 1.198 0.000) 5.579 4.051 ( 5.449 1.198 0.000) 5.579 4.219 ( -1.285 7.282 0.000) 7.394 4.219 ( 1.285 7.282 0.000) 7.394 4.341 ( -1.032 6.399 0.000) 6.482 4.341 ( 1.032 6.399 0.000) 6.482 4.418 ( -1.295 9.213 0.000) 9.304 4.418 ( 1.295 9.213 0.000) 9.304 4.693 ( -1.403 0.875 0.000) 1.653 4.693 ( 1.403 0.875 0.000) 1.653 4.772 ( -1.761 -6.402 0.000) 6.640 4.772 ( 1.761 -6.402 0.000) 6.640 4.986 ( -4.668 -12.034 0.000) 12.908 4.986 ( 4.668 -12.034 0.000) 12.908 5.166 ( -7.203 -6.637 0.000) 9.795 5.166 ( 7.203 -6.637 0.000) 9.795 5.438 ( -5.303 -12.100 0.000) 13.211 5.438 ( 5.303 -12.100 0.000) 13.211 6.096 ( -4.016 1.586 0.000) 4.318 6.096 ( 4.016 1.586 0.000) 4.318 6.210 ( -2.072 -3.096 0.000) 3.725 6.210 ( 2.072 -3.096 0.000) 3.725 6.317 ( -0.687 -0.571 0.000) 0.894 6.317 ( 0.687 -0.571 0.000) 0.894 6.423 ( -5.096 -2.146 0.000) 5.530 6.423 ( 5.096 -2.146 0.000) 5.530 6.710 ( -3.518 4.869 0.000) 6.007 6.710 ( 3.518 4.869 0.000) 6.007 6.880 ( -9.257 -2.244 0.000) 9.526 6.880 ( 9.257 -2.244 0.000) 9.526 6.965 ( -9.046 8.418 0.000) 12.357 6.965 ( 9.046 8.418 0.000) 12.357 7.140 ( -0.960 1.236 0.000) 1.565 7.140 ( 0.960 1.236 0.000) 1.565 7.371 ( -1.597 5.944 0.000) 6.155 7.371 ( 1.597 5.944 0.000) 6.155 7.470 ( -0.326 7.108 0.000) 7.115 7.470 ( 0.326 7.108 0.000) 7.115 7.796 ( -2.512 3.914 0.000) 4.651 7.796 ( 2.512 3.914 0.000) 4.651 7.892 ( -2.024 5.640 0.000) 5.992 7.892 ( 2.024 5.640 0.000) 5.992 7.902 ( -0.633 1.769 0.000) 1.879 7.902 ( 0.633 1.769 0.000) 1.879 7.992 ( -1.327 4.506 0.000) 4.697 7.992 ( 1.327 4.506 0.000) 4.697 8.065 ( -2.148 -2.620 0.000) 3.388 8.065 ( 2.148 -2.620 0.000) 3.388 8.167 ( -1.134 6.393 0.000) 6.493 8.167 ( 1.134 6.393 0.000) 6.493 8.236 ( -1.869 -4.113 0.000) 4.517 8.236 ( 1.869 -4.113 0.000) 4.517 8.527 ( -3.490 -8.112 0.000) 8.831 8.527 ( 3.490 -8.112 0.000) 8.831 8.619 ( -7.382 14.884 0.000) 16.614 8.619 ( 7.382 14.884 0.000) 16.614 8.765 ( -1.980 5.016 0.000) 5.392 8.765 ( 1.980 5.016 0.000) 5.392 9.025 ( -0.624 -0.758 0.000) 0.982 9.025 ( 0.624 -0.758 0.000) 0.982 9.464 ( -2.622 -11.727 0.000) 12.017 9.464 ( 2.622 -11.727 0.000) 12.017 9.556 ( -3.182 -9.259 0.000) 9.791 9.556 ( 3.182 -9.259 0.000) 9.791 9.605 ( -4.255 -5.897 0.000) 7.272 9.605 ( 4.255 -5.897 0.000) 7.272 10.168 ( -0.689 2.195 0.000) 2.301 10.168 ( 0.689 2.195 0.000) 2.301 10.446 ( -4.031 -10.486 0.000) 11.235 10.446 ( 4.031 -10.486 0.000) 11.235 ======================= Grid point 35 (22/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 0.000 -2.694 0.000) 2.694 3.235 ( 0.000 2.694 0.000) 2.694 3.411 ( 0.000 -1.475 0.000) 1.475 3.411 ( 0.000 1.475 0.000) 1.475 3.735 ( 0.000 -12.683 0.000) 12.683 3.735 ( 0.000 12.683 0.000) 12.683 3.739 ( 0.000 -0.714 0.000) 0.714 3.739 ( 0.000 0.714 0.000) 0.714 3.802 ( 0.000 -2.476 0.000) 2.476 3.802 ( 0.000 2.476 0.000) 2.476 3.873 ( 0.000 -12.318 0.000) 12.318 3.873 ( 0.000 12.318 0.000) 12.318 3.947 ( 0.000 -0.373 0.000) 0.373 3.947 ( 0.000 0.373 0.000) 0.373 4.116 ( 0.000 -15.694 0.000) 15.694 4.116 ( 0.000 15.694 0.000) 15.694 4.339 ( 0.000 -5.622 0.000) 5.622 4.339 ( 0.000 5.622 0.000) 5.622 4.384 ( 0.000 -0.893 0.000) 0.893 4.384 ( 0.000 0.893 0.000) 0.893 4.524 ( 0.000 -2.998 0.000) 2.998 4.524 ( 0.000 2.998 0.000) 2.998 4.570 ( 0.000 -5.516 0.000) 5.516 4.570 ( 0.000 5.516 0.000) 5.516 4.666 ( 0.000 -4.160 0.000) 4.160 4.666 ( 0.000 4.160 0.000) 4.160 5.016 ( 0.000 -7.129 0.000) 7.129 5.016 ( 0.000 7.129 0.000) 7.129 5.058 ( 0.000 -11.984 0.000) 11.984 5.058 ( 0.000 11.984 0.000) 11.984 5.425 ( 0.000 -6.184 0.000) 6.184 5.425 ( 0.000 6.184 0.000) 6.184 5.898 ( 0.000 -1.762 0.000) 1.762 5.898 ( 0.000 1.762 0.000) 1.762 5.922 ( 0.000 -6.837 0.000) 6.837 5.922 ( 0.000 6.837 0.000) 6.837 6.117 ( 0.000 -1.278 0.000) 1.278 6.117 ( 0.000 1.278 0.000) 1.278 6.352 ( 0.000 -2.452 0.000) 2.452 6.352 ( 0.000 2.452 0.000) 2.452 6.955 ( 0.000 -4.720 0.000) 4.720 6.955 ( 0.000 4.720 0.000) 4.720 7.004 ( 0.000 -6.145 0.000) 6.145 7.004 ( 0.000 6.145 0.000) 6.145 7.012 ( 0.000 -11.538 0.000) 11.538 7.012 ( 0.000 11.538 0.000) 11.538 7.078 ( 0.000 -8.503 0.000) 8.503 7.078 ( 0.000 8.503 0.000) 8.503 7.549 ( 0.000 -0.399 0.000) 0.399 7.549 ( 0.000 0.399 0.000) 0.399 7.703 ( 0.000 -4.984 0.000) 4.984 7.703 ( 0.000 4.984 0.000) 4.984 7.840 ( 0.000 -0.355 0.000) 0.355 7.840 ( 0.000 0.355 0.000) 0.355 7.855 ( 0.000 -6.655 0.000) 6.655 7.855 ( 0.000 6.655 0.000) 6.655 7.958 ( 0.000 -3.718 0.000) 3.718 7.958 ( 0.000 3.718 0.000) 3.718 8.011 ( 0.000 -0.719 0.000) 0.719 8.011 ( 0.000 0.719 0.000) 0.719 8.083 ( 0.000 -1.574 0.000) 1.574 8.083 ( 0.000 1.574 0.000) 1.574 8.157 ( 0.000 -3.975 0.000) 3.975 8.157 ( 0.000 3.975 0.000) 3.975 8.478 ( 0.000 -5.705 0.000) 5.705 8.478 ( 0.000 5.705 0.000) 5.705 8.491 ( 0.000 -15.896 0.000) 15.896 8.491 ( 0.000 15.896 0.000) 15.896 8.751 ( 0.000 -10.820 0.000) 10.820 8.751 ( 0.000 10.820 0.000) 10.820 8.877 ( 0.000 -3.597 0.000) 3.597 8.877 ( 0.000 3.597 0.000) 3.597 8.974 ( 0.000 -13.075 0.000) 13.075 8.974 ( 0.000 13.075 0.000) 13.075 9.184 ( 0.000 -4.022 0.000) 4.022 9.184 ( 0.000 4.022 0.000) 4.022 9.471 ( 0.000 -10.156 0.000) 10.156 9.471 ( 0.000 10.156 0.000) 10.156 9.521 ( 0.000 -7.785 0.000) 7.785 9.521 ( 0.000 7.785 0.000) 7.785 10.198 ( 0.000 -2.636 0.000) 2.636 10.198 ( 0.000 2.636 0.000) 2.636 10.286 ( 0.000 -8.233 0.000) 8.233 10.286 ( 0.000 8.233 0.000) 8.233 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 2.780 -3.150 0.000) 4.201 3.269 ( 2.780 3.150 0.000) 4.201 3.397 ( -1.518 -1.605 0.000) 2.209 3.397 ( -1.518 1.605 0.000) 2.209 3.664 ( -2.990 -2.018 0.000) 3.607 3.664 ( -2.990 2.018 0.000) 3.607 3.712 ( -3.053 -6.074 0.000) 6.798 3.712 ( -3.053 6.074 0.000) 6.798 3.847 ( 0.185 -5.565 0.000) 5.568 3.847 ( 0.185 5.565 0.000) 5.568 3.882 ( 3.116 -3.519 0.000) 4.700 3.882 ( 3.116 3.519 0.000) 4.701 3.955 ( 1.064 -2.133 0.000) 2.384 3.955 ( 1.064 2.133 0.000) 2.384 4.088 ( -2.575 -12.211 0.000) 12.479 4.088 ( -2.575 12.211 0.000) 12.479 4.347 ( 0.703 -5.854 0.000) 5.896 4.347 ( 0.703 5.854 0.000) 5.896 4.380 ( -0.462 -4.149 0.000) 4.175 4.380 ( -0.462 4.149 0.000) 4.175 4.542 ( 1.349 -5.285 0.000) 5.455 4.542 ( 1.349 5.285 0.000) 5.455 4.568 ( -0.070 -5.857 0.000) 5.857 4.568 ( -0.070 5.857 0.000) 5.857 4.719 ( 4.162 -4.772 0.000) 6.332 4.719 ( 4.162 4.772 0.000) 6.332 4.954 ( -5.030 -6.529 0.000) 8.242 4.954 ( -5.030 6.529 0.000) 8.242 5.091 ( 2.982 -11.739 0.000) 12.112 5.091 ( 2.982 11.739 0.000) 12.112 5.327 ( -6.666 -8.328 0.000) 10.667 5.327 ( -6.666 8.328 0.000) 10.667 6.025 ( 9.604 -1.551 0.000) 9.729 6.025 ( 9.604 1.551 0.000) 9.729 6.028 ( 6.208 -3.506 0.000) 7.129 6.028 ( 6.208 3.506 0.000) 7.129 6.225 ( 9.117 -5.055 0.000) 10.424 6.225 ( 9.117 5.055 0.000) 10.424 6.328 ( -1.612 -1.434 0.000) 2.158 6.328 ( -1.612 1.434 0.000) 2.158 6.849 ( -5.965 -2.016 0.000) 6.296 6.849 ( -5.965 2.016 0.000) 6.296 6.957 ( -5.353 -7.487 0.000) 9.204 6.957 ( -5.353 7.487 0.000) 9.204 7.071 ( 2.931 -2.396 0.000) 3.785 7.071 ( 2.931 2.396 0.000) 3.785 7.089 ( 1.123 -9.395 0.000) 9.462 7.089 ( 1.123 9.395 0.000) 9.462 7.556 ( -0.948 -1.943 0.000) 2.162 7.556 ( -0.948 1.943 0.000) 2.162 7.569 ( -7.694 -4.900 0.000) 9.122 7.569 ( -7.694 4.900 0.000) 9.122 7.852 ( 0.583 -6.572 0.000) 6.598 7.852 ( 0.583 6.572 0.000) 6.598 7.872 ( 1.185 -2.997 0.000) 3.223 7.872 ( 1.185 2.997 0.000) 3.223 7.964 ( 0.226 -4.387 0.000) 4.393 7.964 ( 0.226 4.387 0.000) 4.393 8.003 ( -0.458 -2.751 0.000) 2.788 8.003 ( -0.458 2.751 0.000) 2.788 8.114 ( -2.042 -5.021 0.000) 5.421 8.114 ( -2.042 5.021 0.000) 5.421 8.118 ( 2.246 -3.940 0.000) 4.535 8.118 ( 2.246 3.940 0.000) 4.535 8.384 ( -5.167 -9.349 0.000) 10.682 8.384 ( -5.167 9.349 0.000) 10.682 8.449 ( -5.841 -10.510 0.000) 12.024 8.449 ( -5.841 10.510 0.000) 12.024 8.813 ( 3.135 -7.541 0.000) 8.167 8.813 ( 3.135 7.541 0.000) 8.167 8.838 ( 0.129 -12.748 0.000) 12.748 8.838 ( 0.129 12.748 0.000) 12.748 9.020 ( 2.806 -12.705 0.000) 13.011 9.020 ( 2.806 12.705 0.000) 13.011 9.177 ( -1.424 -12.554 0.000) 12.635 9.177 ( -1.424 12.554 0.000) 12.635 9.502 ( 2.093 -6.397 0.000) 6.730 9.502 ( 2.093 6.397 0.000) 6.730 9.528 ( 0.584 -5.945 0.000) 5.974 9.528 ( 0.584 5.945 0.000) 5.974 10.220 ( 1.831 -4.783 0.000) 5.122 10.220 ( 1.831 4.783 0.000) 5.122 10.285 ( -0.288 -8.532 0.000) 8.537 10.285 ( -0.288 8.532 0.000) 8.537 ======================= Grid point 39 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.341 ( -3.332 -3.337 0.000) 4.716 3.341 ( 3.332 -3.337 0.000) 4.716 3.341 ( -3.332 3.337 0.000) 4.716 3.341 ( 3.332 3.337 0.000) 4.716 3.646 ( -1.501 -2.532 0.000) 2.944 3.646 ( 1.501 -2.532 0.000) 2.944 3.646 ( -1.501 2.532 0.000) 2.944 3.646 ( 1.501 2.532 0.000) 2.944 3.886 ( -1.955 -4.697 0.000) 5.088 3.886 ( 1.955 -4.697 0.000) 5.088 3.886 ( -1.955 4.697 0.000) 5.088 3.886 ( 1.955 4.697 0.000) 5.088 4.015 ( -3.661 -6.782 0.000) 7.707 4.015 ( 3.661 -6.782 0.000) 7.707 4.015 ( -3.661 6.782 0.000) 7.707 4.015 ( 3.661 6.782 0.000) 7.707 4.365 ( -0.826 -5.488 0.000) 5.550 4.365 ( 0.826 -5.488 0.000) 5.550 4.365 ( -0.826 5.488 0.000) 5.550 4.365 ( 0.826 5.488 0.000) 5.550 4.564 ( -0.507 -6.299 0.000) 6.319 4.564 ( 0.507 -6.299 0.000) 6.319 4.564 ( -0.507 6.299 0.000) 6.319 4.564 ( 0.507 6.299 0.000) 6.319 4.830 ( -5.655 -4.660 0.000) 7.328 4.830 ( 5.655 -4.660 0.000) 7.328 4.830 ( -5.655 4.660 0.000) 7.328 4.830 ( 5.655 4.660 0.000) 7.328 5.187 ( -5.602 -10.639 0.000) 12.024 5.187 ( 5.602 -10.639 0.000) 12.024 5.187 ( -5.602 10.639 0.000) 12.024 5.187 ( 5.602 10.639 0.000) 12.024 6.134 ( -2.240 -3.073 0.000) 3.803 6.134 ( 2.240 -3.073 0.000) 3.803 6.134 ( -2.240 3.073 0.000) 3.803 6.134 ( 2.240 3.073 0.000) 3.803 6.347 ( -1.685 -3.382 0.000) 3.778 6.347 ( 1.685 -3.382 0.000) 3.778 6.347 ( -1.685 3.382 0.000) 3.778 6.347 ( 1.685 3.382 0.000) 3.778 6.807 ( -4.960 -4.874 0.000) 6.954 6.807 ( 4.960 -4.874 0.000) 6.954 6.807 ( -4.960 4.875 0.000) 6.954 6.807 ( 4.960 4.875 0.000) 6.954 7.109 ( -0.185 -5.318 0.000) 5.321 7.109 ( 0.185 -5.318 0.000) 5.321 7.109 ( -0.185 5.318 0.000) 5.321 7.109 ( 0.185 5.318 0.000) 5.321 7.494 ( -1.769 -4.402 0.000) 4.744 7.494 ( 1.769 -4.402 0.000) 4.744 7.494 ( -1.769 4.402 0.000) 4.744 7.494 ( 1.769 4.402 0.000) 4.744 7.880 ( -0.595 -3.502 0.000) 3.552 7.880 ( 0.595 -3.502 0.000) 3.552 7.880 ( -0.595 3.502 0.000) 3.552 7.880 ( 0.595 3.502 0.000) 3.552 7.984 ( -1.467 -3.658 0.000) 3.941 7.984 ( 1.467 -3.658 0.000) 3.941 7.984 ( -1.467 3.658 0.000) 3.942 7.984 ( 1.467 3.658 0.000) 3.942 8.130 ( -2.187 -6.745 0.000) 7.091 8.130 ( 2.187 -6.745 0.000) 7.091 8.130 ( -2.187 6.745 0.000) 7.091 8.130 ( 2.187 6.745 0.000) 7.091 8.323 ( -1.287 -10.119 0.000) 10.200 8.323 ( 1.287 -10.119 0.000) 10.200 8.323 ( -1.287 10.119 0.000) 10.200 8.323 ( 1.287 10.119 0.000) 10.200 8.853 ( -0.347 -1.062 0.000) 1.118 8.853 ( 0.347 -1.062 0.000) 1.118 8.853 ( -0.347 1.062 0.000) 1.118 8.853 ( 0.347 1.062 0.000) 1.118 9.105 ( -4.541 -16.126 0.000) 16.753 9.105 ( 4.541 -16.126 0.000) 16.753 9.105 ( -4.541 16.126 0.000) 16.753 9.105 ( 4.541 16.126 0.000) 16.753 9.534 ( -0.482 -1.788 0.000) 1.852 9.534 ( 0.482 -1.788 0.000) 1.852 9.534 ( -0.482 1.788 0.000) 1.852 9.534 ( 0.482 1.788 0.000) 1.852 10.264 ( -1.694 -7.652 0.000) 7.837 10.264 ( 1.694 -7.652 0.000) 7.837 10.264 ( -1.694 7.652 0.000) 7.837 10.264 ( 1.694 7.652 0.000) 7.837 ======================= Grid point 75 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 0.000 32.096) 32.096 0.734 ( 0.000 0.000 38.391) 38.391 1.243 ( 0.000 0.000 65.286) 65.286 1.699 ( 0.000 0.000 -23.188) 23.188 2.012 ( 0.000 0.000 -25.324) 25.324 2.163 ( 0.000 0.000 25.141) 25.141 2.340 ( 0.000 0.000 3.071) 3.071 2.634 ( 0.000 0.000 16.912) 16.912 2.728 ( 0.000 0.000 -10.463) 10.463 2.749 ( 0.000 0.000 -0.397) 0.397 2.981 ( 0.000 0.000 16.482) 16.482 3.049 ( 0.000 0.000 -16.372) 16.372 3.108 ( 0.000 0.000 9.913) 9.913 3.234 ( 0.000 0.000 1.199) 1.199 3.275 ( 0.000 0.000 -3.639) 3.639 3.334 ( 0.000 0.000 -18.136) 18.136 3.345 ( 0.000 0.000 1.385) 1.385 3.434 ( 0.000 0.000 -3.217) 3.217 3.515 ( 0.000 0.000 4.892) 4.892 3.754 ( 0.000 0.000 -18.673) 18.673 3.957 ( 0.000 0.000 2.863) 2.863 3.999 ( 0.000 0.000 -21.599) 21.599 4.074 ( 0.000 0.000 -2.624) 2.624 4.095 ( 0.000 0.000 -19.253) 19.253 4.322 ( 0.000 0.000 -0.233) 0.233 4.343 ( 0.000 0.000 -0.977) 0.977 4.425 ( 0.000 0.000 -2.419) 2.419 4.545 ( 0.000 0.000 6.574) 6.574 4.718 ( 0.000 0.000 3.842) 3.842 4.918 ( 0.000 0.000 -5.498) 5.498 5.294 ( 0.000 0.000 7.813) 7.813 5.381 ( 0.000 0.000 -6.870) 6.870 5.650 ( 0.000 0.000 -6.811) 6.811 5.685 ( 0.000 0.000 22.255) 22.255 5.915 ( 0.000 0.000 -9.426) 9.426 5.978 ( 0.000 0.000 4.553) 4.553 6.091 ( 0.000 0.000 12.592) 12.592 6.222 ( 0.000 0.000 6.731) 6.731 6.244 ( 0.000 0.000 1.647) 1.647 6.463 ( 0.000 0.000 0.037) 0.037 6.484 ( 0.000 0.000 -0.676) 0.676 6.496 ( 0.000 0.000 -6.787) 6.787 6.599 ( 0.000 0.000 0.099) 0.099 6.606 ( 0.000 0.000 -0.131) 0.131 6.707 ( 0.000 0.000 2.857) 2.857 6.748 ( 0.000 0.000 5.907) 5.907 6.751 ( 0.000 0.000 0.089) 0.089 6.811 ( 0.000 0.000 -0.198) 0.198 6.889 ( 0.000 0.000 -2.907) 2.907 6.941 ( 0.000 0.000 1.225) 1.225 6.965 ( 0.000 0.000 0.791) 0.791 7.038 ( 0.000 0.000 -3.195) 3.195 7.105 ( 0.000 0.000 1.350) 1.350 7.120 ( 0.000 0.000 -0.767) 0.767 7.191 ( 0.000 0.000 -1.891) 1.891 7.192 ( 0.000 0.000 -2.827) 2.827 7.411 ( 0.000 0.000 6.073) 6.073 7.533 ( 0.000 0.000 -0.721) 0.721 7.535 ( 0.000 0.000 1.255) 1.255 7.547 ( 0.000 0.000 -1.683) 1.683 7.622 ( 0.000 0.000 1.582) 1.582 7.638 ( 0.000 0.000 0.548) 0.548 7.708 ( 0.000 0.000 -4.637) 4.637 7.758 ( 0.000 0.000 -7.140) 7.140 7.938 ( 0.000 0.000 2.061) 2.061 8.055 ( 0.000 0.000 -3.095) 3.095 8.249 ( 0.000 0.000 4.190) 4.190 8.405 ( 0.000 0.000 -2.274) 2.274 8.606 ( 0.000 0.000 3.208) 3.208 8.606 ( 0.000 0.000 1.685) 1.685 8.890 ( 0.000 0.000 1.684) 1.684 9.114 ( 0.000 0.000 -0.790) 0.790 9.538 ( 0.000 0.000 1.256) 1.256 9.612 ( 0.000 0.000 -1.966) 1.966 9.868 ( 0.000 0.000 -8.430) 8.430 10.028 ( 0.000 0.000 -6.975) 6.975 10.337 ( 0.000 0.000 4.439) 4.439 10.339 ( 0.000 0.000 13.350) 13.350 10.514 ( 0.000 0.000 -2.367) 2.367 10.620 ( 0.000 0.000 13.391) 13.391 11.023 ( 0.000 0.000 -13.022) 13.022 11.114 ( 0.000 0.000 -6.430) 6.430 11.839 ( 0.000 0.000 12.417) 12.417 12.256 ( 0.000 0.000 -6.935) 6.935 ======================= Grid point 76 (26/72) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 24.336 0.000 21.575) 32.522 1.030 ( 22.498 0.000 26.273) 34.589 1.688 ( 18.253 0.000 14.343) 23.214 1.783 ( 26.420 0.000 12.157) 29.083 1.995 ( -9.169 0.000 -2.855) 9.603 2.005 ( -16.169 0.000 23.355) 28.406 2.226 ( -1.060 0.000 -14.819) 14.856 2.411 ( -15.432 0.000 8.180) 17.466 2.619 ( -8.944 0.000 -13.875) 16.508 2.771 ( -2.012 0.000 3.245) 3.818 2.872 ( -6.591 0.000 -2.374) 7.006 3.015 ( 3.071 0.000 14.704) 15.021 3.172 ( -1.984 0.000 0.148) 1.990 3.216 ( -3.901 0.000 3.425) 5.192 3.351 ( 10.175 0.000 -3.428) 10.738 3.377 ( 4.336 0.000 1.850) 4.714 3.460 ( 1.204 0.000 -1.678) 2.066 3.521 ( 1.663 0.000 3.782) 4.131 3.554 ( 6.754 0.000 -5.816) 8.913 3.831 ( 10.093 0.000 -35.004) 36.430 4.023 ( 5.233 0.000 0.941) 5.317 4.055 ( -6.701 0.000 -3.004) 7.343 4.103 ( 2.559 0.000 -2.635) 3.673 4.207 ( 9.636 0.000 -19.945) 22.151 4.282 ( -3.376 0.000 0.097) 3.378 4.305 ( -3.232 0.000 -0.784) 3.326 4.366 ( -5.702 0.000 2.475) 6.216 4.619 ( 3.744 0.000 -1.578) 4.063 4.724 ( 4.832 0.000 -16.025) 16.738 4.848 ( -7.346 0.000 -1.742) 7.550 5.073 ( -11.122 0.000 -20.094) 22.967 5.198 ( -25.365 0.000 -16.450) 30.232 5.542 ( 4.131 0.000 9.327) 10.201 5.784 ( -3.809 0.000 21.359) 21.696 5.809 ( -4.613 0.000 13.262) 14.041 5.896 ( -0.489 0.000 -2.138) 2.194 5.971 ( -4.367 0.000 6.361) 7.716 6.137 ( -3.049 0.000 4.629) 5.543 6.251 ( -3.465 0.000 11.663) 12.167 6.487 ( 1.857 0.000 -0.072) 1.858 6.499 ( 1.219 0.000 -0.428) 1.293 6.603 ( 0.234 0.000 -0.261) 0.351 6.611 ( 0.430 0.000 -0.409) 0.594 6.656 ( -5.147 0.000 1.544) 5.374 6.702 ( -0.341 0.000 2.841) 2.861 6.736 ( -1.545 0.000 1.143) 1.922 6.762 ( 11.167 0.000 -2.357) 11.413 6.779 ( -1.572 0.000 -0.665) 1.707 6.828 ( -3.286 0.000 -1.488) 3.607 6.839 ( -1.248 0.000 -1.140) 1.690 6.982 ( 2.683 0.000 1.120) 2.908 7.026 ( 3.517 0.000 -0.345) 3.534 7.091 ( -1.092 0.000 0.996) 1.478 7.138 ( 0.626 0.000 1.297) 1.441 7.170 ( -1.863 0.000 -1.788) 2.582 7.219 ( 1.035 0.000 -0.385) 1.104 7.538 ( 0.368 0.000 -0.843) 0.920 7.538 ( -2.343 0.000 1.580) 2.826 7.549 ( 0.055 0.000 -1.604) 1.605 7.622 ( 0.060 0.000 1.488) 1.489 7.634 ( -0.311 0.000 0.683) 0.751 7.636 ( 5.850 0.000 -1.824) 6.128 7.763 ( 4.307 0.000 -1.911) 4.712 7.894 ( 7.305 0.000 1.606) 7.479 7.991 ( 3.142 0.000 -2.867) 4.253 8.246 ( 15.211 0.000 3.183) 15.541 8.333 ( 10.505 0.000 0.144) 10.506 8.430 ( 0.655 0.000 0.985) 1.183 8.548 ( -0.712 0.000 10.585) 10.609 8.772 ( 10.886 0.000 -0.478) 10.896 8.971 ( 8.411 0.000 0.298) 8.416 9.079 ( -0.102 0.000 -3.019) 3.021 9.394 ( -7.841 0.000 0.293) 7.846 9.547 ( -7.803 0.000 -6.433) 10.113 9.749 ( -12.603 0.000 -3.818) 13.169 9.775 ( -14.975 0.000 -11.481) 18.869 10.298 ( -1.204 0.000 10.985) 11.050 10.381 ( -3.488 0.000 4.780) 5.917 10.474 ( 6.820 0.000 3.480) 7.657 10.795 ( -2.252 0.000 -3.840) 4.452 11.032 ( 8.900 0.000 -2.559) 9.260 11.254 ( 9.350 0.000 -5.783) 10.994 11.736 ( -13.942 0.000 11.245) 17.911 11.751 ( -18.184 0.000 13.492) 22.643 ======================= Grid point 77 (27/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -23.576 0.000 20.158) 31.019 1.537 ( 23.576 0.000 20.158) 31.019 1.569 ( -24.330 0.000 14.920) 28.540 1.569 ( 24.330 0.000 14.920) 28.540 1.989 ( -16.543 0.000 -1.134) 16.582 1.989 ( 16.543 0.000 -1.134) 16.582 2.387 ( -10.897 0.000 -20.675) 23.371 2.387 ( 10.897 0.000 -20.675) 23.371 2.681 ( -28.831 0.000 13.817) 31.971 2.681 ( 28.831 0.000 13.817) 31.971 2.799 ( -7.718 0.000 7.004) 10.422 2.799 ( 7.718 0.000 7.004) 10.422 3.108 ( -5.052 0.000 10.162) 11.349 3.108 ( 5.052 0.000 10.162) 11.349 3.457 ( -1.913 0.000 0.010) 1.913 3.457 ( 1.913 0.000 0.010) 1.913 3.513 ( -2.571 0.000 -0.734) 2.674 3.513 ( 2.571 0.000 -0.734) 2.674 3.724 ( -12.429 0.000 -1.009) 12.470 3.724 ( 12.429 0.000 -1.009) 12.470 4.137 ( -2.993 0.000 -2.250) 3.744 4.137 ( 2.993 0.000 -2.250) 3.744 4.228 ( -1.835 0.000 0.610) 1.933 4.228 ( 1.835 0.000 0.610) 1.933 4.244 ( -12.875 0.000 -29.334) 32.035 4.244 ( 12.875 0.000 -29.334) 32.035 4.542 ( -14.355 0.000 -4.444) 15.027 4.542 ( 14.355 0.000 -4.444) 15.027 4.696 ( -11.327 0.000 -6.937) 13.283 4.696 ( 11.327 0.000 -6.937) 13.283 4.886 ( -6.470 0.000 -22.007) 22.939 4.886 ( 6.470 0.000 -22.007) 22.939 5.634 ( -4.093 0.000 10.366) 11.145 5.634 ( 4.093 0.000 10.366) 11.145 5.877 ( -3.718 0.000 11.409) 11.999 5.877 ( 3.718 0.000 11.409) 11.999 5.942 ( -6.112 0.000 9.818) 11.565 5.942 ( 6.112 0.000 9.818) 11.565 6.415 ( -11.249 0.000 6.040) 12.769 6.415 ( 11.249 0.000 6.040) 12.769 6.517 ( -0.233 0.000 -0.113) 0.259 6.517 ( 0.233 0.000 -0.113) 0.259 6.612 ( -0.516 0.000 -1.022) 1.145 6.612 ( 0.516 0.000 -1.022) 1.145 6.701 ( -0.712 0.000 2.716) 2.808 6.701 ( 0.712 0.000 2.716) 2.808 6.776 ( -1.222 0.000 -1.101) 1.644 6.776 ( 1.222 0.000 -1.101) 1.644 6.923 ( -1.184 0.000 1.225) 1.703 6.923 ( 1.184 0.000 1.225) 1.703 7.039 ( -2.207 0.000 1.357) 2.590 7.039 ( 2.207 0.000 1.357) 2.590 7.114 ( -2.987 0.000 -1.515) 3.349 7.114 ( 2.987 0.000 -1.515) 3.349 7.160 ( -4.551 0.000 -4.772) 6.594 7.160 ( 4.551 0.000 -4.772) 6.594 7.546 ( -0.294 0.000 -1.229) 1.263 7.546 ( 0.294 0.000 -1.229) 1.263 7.582 ( -6.401 0.000 0.170) 6.403 7.582 ( 6.401 0.000 0.170) 6.403 7.627 ( -0.322 0.000 1.090) 1.137 7.627 ( 0.322 0.000 1.090) 1.137 7.879 ( -5.450 0.000 -6.376) 8.388 7.879 ( 5.450 0.000 -6.376) 8.388 8.227 ( -10.863 0.000 18.606) 21.545 8.227 ( 10.863 0.000 18.606) 21.545 8.433 ( -2.828 0.000 4.494) 5.310 8.433 ( 2.828 0.000 4.494) 5.310 8.875 ( -13.552 0.000 -8.917) 16.222 8.875 ( 13.552 0.000 -8.917) 16.222 9.103 ( -16.802 0.000 -5.124) 17.566 9.103 ( 16.802 0.000 -5.124) 17.566 9.347 ( -13.009 0.000 -1.751) 13.126 9.347 ( 13.009 0.000 -1.751) 13.126 9.522 ( -11.813 0.000 -5.961) 13.232 9.522 ( 11.813 0.000 -5.961) 13.232 10.316 ( -2.481 0.000 6.230) 6.706 10.316 ( 2.481 0.000 6.230) 6.706 10.637 ( -8.201 0.000 -1.869) 8.411 10.637 ( 8.201 0.000 -1.869) 8.411 11.296 ( -11.786 0.000 7.469) 13.954 11.296 ( 11.786 0.000 7.469) 13.954 11.538 ( -8.364 0.000 0.691) 8.392 11.538 ( 8.364 0.000 0.691) 8.392 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.00 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 24.464 21.159) 32.345 1.053 ( 0.000 26.842 26.526) 37.738 1.790 ( 0.000 9.985 -20.643) 22.931 1.840 ( 0.000 50.704 41.307) 65.400 2.160 ( 0.000 7.782 -9.942) 12.626 2.230 ( 0.000 13.528 1.976) 13.671 2.528 ( 0.000 14.392 4.939) 15.216 2.635 ( 0.000 2.575 11.259) 11.550 2.830 ( 0.000 8.752 2.413) 9.079 2.879 ( 0.000 9.152 -5.021) 10.439 2.930 ( 0.000 -2.455 -10.030) 10.326 3.096 ( 0.000 7.425 12.304) 14.371 3.165 ( 0.000 8.319 8.527) 11.913 3.285 ( 0.000 1.858 -3.845) 4.270 3.374 ( 0.000 7.804 -3.061) 8.382 3.414 ( 0.000 11.893 -11.547) 16.576 3.549 ( 0.000 17.289 1.409) 17.346 3.614 ( 0.000 13.870 -3.280) 14.253 3.636 ( 0.000 12.490 6.423) 14.045 3.862 ( 0.000 12.341 -9.216) 15.402 4.016 ( 0.000 6.049 -2.303) 6.473 4.080 ( 0.000 2.269 -5.169) 5.645 4.106 ( 0.000 11.298 -23.237) 25.838 4.151 ( 0.000 5.687 -12.280) 13.533 4.299 ( 0.000 -2.614 1.217) 2.883 4.386 ( 0.000 4.078 -1.495) 4.343 4.456 ( 0.000 3.541 -3.317) 4.851 4.597 ( 0.000 3.059 5.485) 6.280 4.712 ( 0.000 3.127 -0.893) 3.252 4.887 ( 0.000 -2.588 -6.013) 6.546 5.252 ( 0.000 -3.382 8.012) 8.697 5.324 ( 0.000 -3.130 -3.690) 4.838 5.639 ( 0.000 -0.237 -6.589) 6.593 5.695 ( 0.000 1.433 21.435) 21.483 5.846 ( 0.000 -12.274 13.745) 18.428 5.867 ( 0.000 -3.820 -10.087) 10.786 5.951 ( 0.000 -2.029 4.677) 5.099 6.140 ( 0.000 -8.379 -1.677) 8.545 6.161 ( 0.000 -5.561 5.914) 8.118 6.351 ( 0.000 -7.156 -3.390) 7.918 6.550 ( 0.000 7.999 0.211) 8.001 6.601 ( 0.000 -2.355 2.477) 3.418 6.629 ( 0.000 8.499 -1.993) 8.729 6.682 ( 0.000 -0.353 2.855) 2.877 6.730 ( 0.000 7.325 0.180) 7.327 6.737 ( 0.000 3.225 -1.605) 3.603 6.821 ( 0.000 5.964 2.329) 6.403 6.900 ( 0.000 -1.553 1.568) 2.207 6.957 ( 0.000 5.377 -1.751) 5.655 7.041 ( 0.000 15.535 0.748) 15.553 7.047 ( 0.000 7.088 4.512) 8.403 7.083 ( 0.000 8.624 1.918) 8.835 7.201 ( 0.000 15.162 -2.590) 15.381 7.230 ( 0.000 3.878 -3.502) 5.225 7.294 ( 0.000 10.051 1.845) 10.219 7.398 ( 0.000 3.183 0.320) 3.199 7.444 ( 0.000 1.678 -4.662) 4.955 7.570 ( 0.000 5.455 3.759) 6.625 7.608 ( 0.000 3.458 -10.711) 11.256 7.654 ( 0.000 7.597 0.883) 7.648 7.707 ( 0.000 7.699 4.010) 8.681 7.751 ( 0.000 11.257 2.045) 11.442 7.903 ( 0.000 12.816 -1.008) 12.855 8.031 ( 0.000 9.761 -9.496) 13.618 8.039 ( 0.000 11.569 -0.914) 11.605 8.101 ( 0.000 11.572 -12.074) 16.724 8.235 ( 0.000 -1.459 3.001) 3.336 8.389 ( 0.000 -1.276 -2.867) 3.138 8.592 ( 0.000 -1.732 3.432) 3.845 8.598 ( 0.000 -1.078 2.302) 2.542 8.835 ( 0.000 -5.541 2.151) 5.943 9.071 ( 0.000 -4.218 -0.746) 4.283 9.508 ( 0.000 -3.285 0.855) 3.394 9.609 ( 0.000 -0.139 -3.378) 3.381 9.805 ( 0.000 -6.355 -8.066) 10.269 9.937 ( 0.000 -9.037 -6.914) 11.378 10.246 ( 0.000 -9.244 11.892) 15.063 10.253 ( 0.000 -8.495 5.280) 10.002 10.546 ( 0.000 -7.019 13.095) 14.858 10.624 ( 0.000 6.111 -14.419) 15.661 10.920 ( 0.000 -9.997 -11.435) 15.189 11.039 ( 0.000 -7.622 -6.274) 9.871 11.696 ( 0.000 -13.778 10.074) 17.069 11.852 ( 0.000 -26.129 11.712) 28.634 ======================= Grid point 81 (29/72) ======================= q-point: ( 0.25 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 20.254 20.208 15.413) 32.499 1.288 ( 20.634 20.215 20.117) 35.201 1.824 ( 5.629 10.149 -14.634) 18.678 2.061 ( -12.092 9.152 18.886) 24.221 2.166 ( 24.992 38.770 31.974) 56.125 2.206 ( -7.404 16.745 -4.459) 18.845 2.370 ( -2.355 11.784 -13.807) 18.304 2.472 ( -14.501 7.437 5.785) 17.293 2.731 ( -5.675 3.666 -8.229) 10.648 2.809 ( -4.453 9.775 -1.596) 10.859 2.899 ( -3.904 4.638 1.908) 6.355 3.140 ( 2.810 10.049 11.668) 15.653 3.224 ( 0.112 5.653 3.998) 6.925 3.304 ( 1.818 7.315 -0.021) 7.538 3.385 ( 6.187 6.504 -3.360) 9.585 3.521 ( 0.511 9.784 3.430) 10.380 3.595 ( 2.960 12.205 -1.270) 12.623 3.663 ( 2.746 13.538 -4.074) 14.402 3.673 ( 4.799 14.052 4.645) 15.559 3.977 ( 10.354 13.243 -23.026) 28.509 4.007 ( -3.614 0.860 0.396) 3.736 4.068 ( -1.588 4.057 -0.814) 4.432 4.156 ( 4.253 4.958 -9.204) 11.286 4.251 ( 5.289 4.793 -13.416) 15.197 4.314 ( 0.286 2.566 -4.776) 5.430 4.349 ( -3.027 4.279 -1.401) 5.425 4.452 ( -5.455 7.276 -1.514) 9.219 4.611 ( 5.163 -3.852 -9.787) 11.717 4.626 ( 0.915 -0.275 3.898) 4.013 4.825 ( -7.259 -1.793 -1.641) 7.656 5.018 ( -10.623 -3.739 -16.496) 19.974 5.206 ( -22.656 1.442 -15.113) 27.272 5.521 ( 1.737 -1.124 8.080) 8.340 5.700 ( -7.488 -7.334 11.419) 15.500 5.790 ( 3.383 0.167 17.225) 17.555 5.832 ( -1.252 -4.285 1.239) 4.633 5.932 ( -4.350 -3.599 2.451) 6.155 6.047 ( -1.441 -5.683 4.467) 7.371 6.185 ( -3.220 -5.522 10.137) 11.984 6.396 ( -1.244 -8.576 1.998) 8.893 6.566 ( 1.937 5.939 -0.235) 6.251 6.606 ( -1.763 -3.402 1.663) 4.177 6.639 ( 1.130 4.750 -2.529) 5.499 6.665 ( 3.720 -1.752 0.477) 4.140 6.683 ( 0.019 5.069 0.367) 5.082 6.749 ( 1.790 8.660 -2.146) 9.099 6.805 ( -1.519 6.937 2.787) 7.629 6.903 ( -2.219 2.583 2.219) 4.065 6.986 ( 2.091 2.928 -3.578) 5.074 7.038 ( -0.431 11.954 -0.070) 11.962 7.083 ( 0.053 15.052 -0.349) 15.056 7.108 ( -1.788 8.569 -4.219) 9.717 7.128 ( 2.346 8.417 -0.754) 8.770 7.255 ( 2.607 8.779 -2.976) 9.629 7.262 ( -2.072 7.140 3.245) 8.112 7.392 ( 4.361 10.008 -2.015) 11.101 7.570 ( 1.253 4.242 -0.830) 4.501 7.642 ( 2.028 2.961 -0.391) 3.610 7.659 ( 0.497 7.273 2.284) 7.640 7.694 ( 3.388 4.609 0.102) 5.721 7.737 ( -0.128 9.856 1.552) 9.978 7.788 ( 0.259 7.444 0.782) 7.490 7.842 ( -4.678 18.344 -6.413) 19.988 7.975 ( 1.783 6.625 -3.435) 7.673 8.045 ( 4.295 7.060 1.440) 8.388 8.281 ( 7.664 1.547 3.862) 8.721 8.385 ( 17.559 5.055 -7.189) 19.636 8.432 ( 1.935 0.818 0.629) 2.193 8.537 ( -2.873 -1.016 12.248) 12.621 8.739 ( 9.073 -3.680 -0.363) 9.797 8.911 ( 8.766 -6.101 0.807) 10.711 9.059 ( 0.175 -1.898 -3.294) 3.805 9.384 ( -7.329 -1.209 1.626) 7.604 9.523 ( -9.065 -2.269 -6.093) 11.155 9.689 ( -16.369 -6.784 -2.959) 17.964 9.712 ( -8.908 -5.474 -11.211) 15.330 10.214 ( -0.049 -8.920 8.961) 12.644 10.341 ( -2.536 -6.043 0.899) 6.615 10.436 ( 3.530 -2.213 6.022) 7.322 10.749 ( -3.598 -4.285 -7.296) 9.195 10.928 ( 8.167 -10.035 -1.628) 13.041 11.156 ( 8.160 -9.780 -5.274) 13.785 11.562 ( -17.398 -15.131 15.136) 27.581 11.608 ( -7.325 -12.982 6.141) 16.122 ======================= Grid point 82 (30/72) ======================= q-point: (-0.50 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -17.940 14.283 16.412) 28.199 1.653 ( 17.940 14.283 16.412) 28.199 1.808 ( -19.807 17.146 10.949) 28.393 1.808 ( 19.807 17.146 10.949) 28.393 2.082 ( -16.146 9.248 -3.118) 18.866 2.082 ( 16.146 9.248 -3.118) 18.866 2.516 ( -8.203 12.462 -19.061) 24.205 2.516 ( 8.203 12.462 -19.061) 24.205 2.785 ( -2.370 5.442 7.048) 9.214 2.785 ( 2.370 5.442 7.048) 9.214 2.928 ( -25.276 19.273 13.398) 34.494 2.928 ( 25.276 19.273 13.398) 34.494 3.228 ( -4.457 9.857 8.541) 13.783 3.228 ( 4.457 9.857 8.541) 13.783 3.533 ( -4.071 8.122 0.929) 9.133 3.533 ( 4.071 8.122 0.929) 9.133 3.631 ( -6.460 7.776 0.298) 10.114 3.631 ( 6.460 7.776 0.298) 10.114 3.810 ( -7.862 12.645 1.721) 14.989 3.810 ( 7.862 12.645 1.721) 14.989 4.130 ( -4.344 -0.681 -2.891) 5.263 4.130 ( 4.344 -0.681 -2.891) 5.263 4.260 ( -5.949 5.208 -4.649) 9.172 4.260 ( 5.949 5.208 -4.649) 9.172 4.336 ( -4.153 6.759 -19.801) 21.331 4.336 ( 4.153 6.759 -19.801) 21.331 4.548 ( -10.255 0.800 -3.127) 10.751 4.548 ( 10.255 0.800 -3.127) 10.751 4.708 ( -14.374 2.755 -10.552) 18.043 4.708 ( 14.374 2.755 -10.552) 18.043 4.830 ( -7.894 -3.399 -17.099) 19.137 4.830 ( 7.894 -3.399 -17.099) 19.137 5.580 ( -3.481 -4.098 9.779) 11.160 5.580 ( 3.481 -4.098 9.779) 11.160 5.839 ( -3.209 -4.272 -0.206) 5.347 5.839 ( 3.209 -4.272 -0.206) 5.347 5.903 ( -6.293 -1.154 19.364) 20.393 5.903 ( 6.293 -1.154 19.364) 20.393 6.275 ( -7.176 -8.095 4.047) 11.550 6.275 ( 7.176 -8.095 4.047) 11.550 6.596 ( -0.595 3.640 1.200) 3.879 6.596 ( 0.595 3.640 1.200) 3.879 6.672 ( -1.437 2.946 -0.462) 3.310 6.672 ( 1.437 2.946 -0.462) 3.310 6.746 ( -2.798 3.258 1.471) 4.540 6.746 ( 2.798 3.258 1.471) 4.540 6.836 ( -3.596 3.638 -0.077) 5.115 6.836 ( 3.596 3.638 -0.077) 5.115 7.022 ( -1.746 10.307 -5.424) 11.777 7.022 ( 1.746 10.307 -5.424) 11.777 7.062 ( -1.420 6.207 -3.269) 7.158 7.062 ( 1.420 6.207 -3.269) 7.158 7.221 ( -2.498 9.082 2.918) 9.860 7.221 ( 2.498 9.082 2.918) 9.860 7.386 ( -8.499 16.855 -2.975) 19.109 7.386 ( 8.499 16.855 -2.975) 19.109 7.578 ( -4.689 0.902 2.570) 5.423 7.578 ( 4.689 0.902 2.570) 5.423 7.672 ( -1.067 8.374 1.671) 8.606 7.672 ( 1.067 8.374 1.671) 8.606 7.749 ( -0.771 12.395 -2.702) 12.710 7.749 ( 0.771 12.395 -2.702) 12.710 7.926 ( -5.000 5.059 -6.289) 9.494 7.926 ( 5.000 5.059 -6.289) 9.494 8.260 ( -9.845 2.946 16.620) 19.540 8.260 ( 9.845 2.946 16.620) 19.540 8.455 ( -2.919 2.484 5.105) 6.384 8.455 ( 2.919 2.484 5.105) 6.384 8.833 ( -10.557 -4.967 -8.358) 14.352 8.833 ( 10.557 -4.967 -8.358) 14.352 9.085 ( -11.784 -2.214 -4.122) 12.679 9.085 ( 11.784 -2.214 -4.122) 12.679 9.298 ( -9.981 -4.007 -1.648) 10.881 9.298 ( 9.981 -4.007 -1.648) 10.881 9.492 ( -11.073 -2.979 -4.924) 12.480 9.492 ( 11.073 -2.979 -4.924) 12.480 10.253 ( -3.469 -6.552 3.675) 8.274 10.253 ( 3.469 -6.552 3.675) 8.274 10.586 ( -8.125 -4.490 -2.061) 9.509 10.586 ( 8.125 -4.490 -2.061) 9.509 11.170 ( -11.100 -11.952 7.662) 18.021 11.170 ( 11.100 -11.952 7.662) 18.021 11.422 ( -7.837 -11.254 0.060) 13.714 11.422 ( 7.837 -11.254 0.060) 13.714 ======================= Grid point 85 (31/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 30.238 11.630) 32.397 1.640 ( 0.000 32.393 12.467) 34.710 2.051 ( 0.000 16.901 -16.356) 23.520 2.338 ( 0.000 11.745 -5.826) 13.110 2.561 ( 0.000 18.391 -7.151) 19.732 2.721 ( 0.000 7.353 7.808) 10.725 2.767 ( 0.000 9.783 1.511) 9.899 2.846 ( 0.000 24.384 8.180) 25.720 2.962 ( 0.000 26.039 8.197) 27.298 3.054 ( 0.000 11.959 5.848) 13.312 3.120 ( 0.000 17.947 1.173) 17.985 3.226 ( 0.000 8.007 0.946) 8.062 3.347 ( 0.000 4.750 -5.484) 7.255 3.376 ( 0.000 10.577 7.216) 12.804 3.543 ( 0.000 9.157 -4.206) 10.077 3.722 ( 0.000 16.446 5.255) 17.265 3.799 ( 0.000 6.076 4.681) 7.670 3.930 ( 0.000 15.790 11.556) 19.567 3.998 ( 0.000 21.456 -9.075) 23.296 4.111 ( 0.000 5.955 0.990) 6.037 4.177 ( 0.000 9.331 -0.222) 9.334 4.220 ( 0.000 10.984 -6.985) 13.017 4.248 ( 0.000 10.053 -2.262) 10.304 4.317 ( 0.000 9.316 -7.124) 11.728 4.504 ( 0.000 9.589 -0.863) 9.628 4.519 ( 0.000 28.819 -19.057) 34.550 4.554 ( 0.000 6.253 -4.521) 7.716 4.610 ( 0.000 0.604 0.976) 1.148 4.855 ( 0.000 0.818 -6.185) 6.239 4.922 ( 0.000 16.977 -10.445) 19.933 5.207 ( 0.000 -0.414 8.316) 8.326 5.325 ( 0.000 4.558 2.639) 5.267 5.637 ( 0.000 -1.455 -1.647) 2.198 5.677 ( 0.000 -4.369 4.930) 6.587 5.757 ( 0.000 5.092 15.417) 16.236 5.812 ( 0.000 -1.468 -10.150) 10.256 5.928 ( 0.000 -1.366 2.528) 2.874 5.974 ( 0.000 -8.291 -2.953) 8.801 6.022 ( 0.000 -6.696 5.877) 8.909 6.225 ( 0.000 -6.069 -4.090) 7.319 6.524 ( 0.000 -3.967 4.031) 5.656 6.641 ( 0.000 -1.378 1.330) 1.915 6.737 ( 0.000 9.200 -0.306) 9.205 6.775 ( 0.000 -4.225 -1.890) 4.629 6.791 ( 0.000 -0.367 -2.669) 2.694 6.832 ( 0.000 10.345 -2.314) 10.600 6.952 ( 0.000 8.214 4.158) 9.206 6.966 ( 0.000 9.506 -1.203) 9.581 7.070 ( 0.000 6.754 0.495) 6.772 7.158 ( 0.000 6.180 4.889) 7.880 7.207 ( 0.000 2.238 0.533) 2.300 7.279 ( 0.000 10.097 1.106) 10.158 7.419 ( 0.000 6.939 0.770) 6.982 7.448 ( 0.000 11.086 1.640) 11.207 7.493 ( 0.000 5.540 -3.144) 6.370 7.535 ( 0.000 12.862 0.265) 12.865 7.617 ( 0.000 16.984 0.403) 16.988 7.641 ( 0.000 2.261 -10.385) 10.628 7.716 ( 0.000 6.366 6.187) 8.877 7.842 ( 0.000 6.606 0.315) 6.614 7.856 ( 0.000 11.897 4.485) 12.714 8.006 ( 0.000 13.492 4.983) 14.383 8.083 ( 0.000 3.633 1.063) 3.785 8.148 ( 0.000 9.374 -2.737) 9.765 8.194 ( 0.000 -2.306 0.353) 2.333 8.249 ( 0.000 0.560 -6.018) 6.044 8.295 ( 0.000 11.051 -2.940) 11.435 8.392 ( 0.000 2.636 -4.596) 5.298 8.514 ( 0.000 -6.996 3.288) 7.730 8.558 ( 0.000 -3.507 1.659) 3.879 8.708 ( 0.000 -5.024 6.690) 8.366 8.971 ( 0.000 -5.473 -0.242) 5.479 9.402 ( 0.000 -8.452 0.823) 8.492 9.601 ( 0.000 -3.459 -6.867) 7.689 9.644 ( 0.000 -7.400 -10.638) 12.959 9.722 ( 0.000 -11.609 -6.381) 13.247 10.022 ( 0.000 -12.134 5.710) 13.410 10.034 ( 0.000 -12.993 7.878) 15.195 10.389 ( 0.000 -8.020 12.123) 14.535 10.634 ( 0.000 -5.104 -10.957) 12.088 10.686 ( 0.000 -12.613 -7.059) 14.454 10.831 ( 0.000 -13.573 -5.083) 14.494 11.366 ( 0.000 -18.835 7.116) 20.135 11.458 ( 0.000 -14.941 5.819) 16.034 ======================= Grid point 86 (32/72) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 17.736 24.090 8.683) 31.150 1.766 ( 10.782 28.904 12.522) 33.294 2.091 ( 5.179 17.171 -11.260) 21.177 2.308 ( -7.116 16.021 6.544) 18.712 2.507 ( -11.749 14.055 2.951) 18.555 2.600 ( -1.724 11.526 -15.872) 19.691 2.675 ( -9.999 11.396 -4.414) 15.790 2.795 ( 0.362 7.138 0.681) 7.180 2.973 ( 0.585 22.213 3.231) 22.454 3.037 ( -4.810 9.659 4.015) 11.513 3.167 ( 8.286 37.298 13.212) 40.427 3.336 ( 3.837 7.587 6.408) 10.647 3.352 ( 5.183 10.748 4.489) 12.748 3.464 ( 5.040 8.715 -3.768) 10.749 3.552 ( 4.130 8.027 -2.936) 9.492 3.724 ( -1.308 11.418 4.889) 12.489 3.840 ( -1.077 5.889 2.224) 6.387 3.909 ( -1.384 13.955 12.792) 18.981 4.042 ( 4.338 13.494 -4.871) 14.988 4.111 ( 1.389 12.457 -0.474) 12.543 4.202 ( 1.966 7.934 -1.466) 8.305 4.233 ( -0.905 6.144 -0.962) 6.284 4.305 ( 3.538 17.022 0.938) 17.411 4.399 ( 4.866 9.292 -5.673) 11.925 4.463 ( -4.338 9.585 -3.248) 11.011 4.513 ( -1.097 5.323 -8.845) 10.381 4.568 ( 6.011 23.223 -18.631) 30.374 4.597 ( -3.233 1.376 -1.277) 3.738 4.799 ( -2.283 15.882 -2.711) 16.273 4.831 ( -8.178 5.250 1.485) 9.831 4.995 ( -7.820 3.338 -12.765) 15.338 5.285 ( -15.488 7.442 -11.178) 20.499 5.533 ( -1.101 2.728 2.991) 4.195 5.577 ( -4.232 -4.895 6.882) 9.447 5.765 ( -3.986 -1.683 -2.219) 4.863 5.826 ( -5.207 -6.877 -2.691) 9.036 5.836 ( 3.893 4.170 14.102) 15.213 5.989 ( 4.403 -1.222 4.658) 6.525 6.064 ( -2.533 -5.882 9.482) 11.442 6.258 ( -1.335 -6.445 -0.209) 6.585 6.494 ( -0.879 -5.324 -1.624) 5.635 6.536 ( -4.225 -4.933 -1.125) 6.592 6.700 ( 0.289 -1.105 1.459) 1.853 6.773 ( 1.835 8.263 0.797) 8.502 6.794 ( -0.657 -2.780 -0.100) 2.858 6.855 ( 1.110 10.723 -1.658) 10.907 6.970 ( 0.078 11.618 -0.553) 11.632 7.006 ( 1.264 10.484 -1.501) 10.666 7.121 ( 3.089 6.761 0.700) 7.466 7.179 ( 2.333 4.222 3.010) 5.685 7.292 ( 1.738 6.938 -0.317) 7.160 7.325 ( -2.968 10.973 -1.505) 11.467 7.363 ( -0.994 9.378 0.751) 9.460 7.418 ( 4.489 7.916 -2.843) 9.534 7.456 ( -0.081 12.837 2.098) 13.008 7.622 ( 1.915 12.339 0.924) 12.521 7.677 ( 0.678 2.381 -5.821) 6.325 7.682 ( 0.115 5.129 5.128) 7.254 7.741 ( 6.971 4.301 1.054) 8.258 7.827 ( 0.869 5.585 -0.063) 5.652 7.919 ( 3.093 11.633 5.294) 13.150 8.002 ( -0.718 12.041 1.461) 12.151 8.095 ( -0.302 3.723 0.330) 3.750 8.141 ( -2.197 13.710 -4.665) 14.648 8.188 ( 1.984 3.722 0.292) 4.228 8.343 ( 6.273 3.946 2.066) 7.693 8.395 ( 8.871 -2.751 -4.332) 10.248 8.466 ( 4.989 1.604 -1.187) 5.374 8.510 ( 0.684 -3.241 5.797) 6.677 8.614 ( 3.062 -9.031 -1.219) 9.613 8.768 ( 7.699 -7.203 3.602) 11.142 9.017 ( 2.842 -2.224 -3.875) 5.295 9.309 ( -4.501 -8.686 3.933) 10.544 9.476 ( -10.348 -2.323 -4.422) 11.490 9.537 ( -14.137 -5.451 -5.280) 16.045 9.599 ( -5.456 -5.434 -8.007) 11.109 9.965 ( 1.988 -15.972 4.547) 16.725 10.148 ( -0.038 -12.432 -1.845) 12.568 10.394 ( 2.701 -1.986 8.214) 8.872 10.627 ( -4.819 -9.423 -5.999) 12.166 10.704 ( 6.265 -11.101 -1.873) 12.883 10.901 ( 5.331 -15.927 -3.492) 17.155 11.285 ( -12.259 -12.152 6.804) 18.554 11.295 ( -6.228 -17.760 4.293) 19.304 ======================= Grid point 87 (33/72) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -13.260 23.370 8.987) 28.333 2.034 ( 13.260 23.370 8.987) 28.333 2.124 ( -18.545 15.773 8.088) 25.654 2.124 ( 18.545 15.773 8.088) 25.654 2.316 ( -13.144 14.636 -4.882) 20.268 2.316 ( 13.144 14.636 -4.882) 20.268 2.775 ( -5.173 12.042 -17.495) 21.860 2.775 ( 5.173 12.042 -17.495) 21.860 2.932 ( -1.476 10.537 4.203) 11.440 2.932 ( 1.476 10.537 4.203) 11.440 3.352 ( -3.518 11.828 5.599) 13.551 3.352 ( 3.518 11.828 5.599) 13.551 3.513 ( -8.586 24.388 8.757) 27.298 3.513 ( 8.586 24.388 8.757) 27.298 3.692 ( -2.075 8.455 1.058) 8.770 3.692 ( 2.075 8.455 1.058) 8.770 3.785 ( -4.660 10.523 6.491) 13.213 3.785 ( 4.660 10.523 6.491) 13.213 4.130 ( -4.817 2.617 3.503) 6.506 4.130 ( 4.817 2.617 3.503) 6.506 4.217 ( -5.254 20.808 -0.125) 21.462 4.217 ( 5.254 20.808 -0.125) 21.462 4.347 ( -4.431 2.820 -1.032) 5.353 4.347 ( 4.431 2.820 -1.032) 5.353 4.482 ( -3.346 10.247 -5.372) 12.044 4.482 ( 3.346 10.247 -5.372) 12.044 4.628 ( -7.184 6.130 -4.055) 10.278 4.628 ( 7.184 6.130 -4.055) 10.278 4.815 ( -10.656 10.395 -17.116) 22.685 4.815 ( 10.656 10.395 -17.116) 22.685 4.905 ( -9.493 14.088 -12.918) 21.342 4.905 ( 9.493 14.088 -12.918) 21.342 5.528 ( -0.599 -0.838 4.594) 4.709 5.528 ( 0.599 -0.838 4.594) 4.709 5.742 ( -2.258 -4.714 -1.425) 5.418 5.742 ( 2.258 -4.714 -1.425) 5.418 5.932 ( -5.171 3.588 15.452) 16.685 5.932 ( 5.171 3.588 15.452) 16.685 6.142 ( -6.757 -6.008 2.392) 9.352 6.142 ( 6.757 -6.008 2.392) 9.352 6.502 ( -0.631 -8.023 -1.902) 8.269 6.502 ( 0.631 -8.023 -1.902) 8.269 6.744 ( -2.474 -2.365 1.488) 3.731 6.744 ( 2.474 -2.365 1.488) 3.731 6.843 ( -2.679 11.389 -1.170) 11.758 6.843 ( 2.679 11.389 -1.170) 11.758 6.998 ( -1.814 10.897 -2.051) 11.235 6.998 ( 1.814 10.897 -2.051) 11.235 7.180 ( -2.535 6.423 1.245) 7.016 7.180 ( 2.535 6.423 1.245) 7.016 7.257 ( -0.682 9.360 -2.054) 9.607 7.257 ( 0.682 9.360 -2.054) 9.607 7.427 ( -3.021 10.361 2.271) 11.029 7.427 ( 3.021 10.361 2.271) 11.029 7.591 ( -7.164 4.528 -4.214) 9.465 7.591 ( 7.164 4.528 -4.214) 9.465 7.650 ( -1.679 8.552 4.848) 9.973 7.650 ( 1.679 8.552 4.848) 9.973 7.856 ( -2.006 5.786 0.077) 6.125 7.856 ( 2.006 5.786 0.077) 6.125 7.966 ( -2.772 10.013 0.302) 10.394 7.966 ( 2.772 10.013 0.302) 10.394 8.092 ( -1.501 12.238 -2.967) 12.682 8.092 ( 1.501 12.238 -2.967) 12.682 8.307 ( -7.023 1.313 8.477) 11.086 8.307 ( 7.023 1.313 8.477) 11.086 8.508 ( -2.276 1.363 3.353) 4.276 8.508 ( 2.276 1.363 3.353) 4.276 8.660 ( -2.608 -12.812 -5.409) 14.150 8.660 ( 2.608 -12.812 -5.409) 14.150 8.975 ( -5.560 -9.351 -3.549) 11.444 8.975 ( 5.560 -9.351 -3.549) 11.444 9.286 ( -1.327 4.052 -0.412) 4.284 9.286 ( 1.327 4.052 -0.412) 4.284 9.408 ( -10.303 -5.616 -1.641) 11.848 9.408 ( 10.303 -5.616 -1.641) 11.848 10.059 ( -5.561 -13.173 -2.292) 14.481 10.059 ( 5.561 -13.173 -2.292) 14.481 10.503 ( -5.882 -3.868 -1.560) 7.210 10.503 ( 5.882 -3.868 -1.560) 7.210 10.897 ( -9.235 -14.677 6.714) 18.596 10.897 ( 9.235 -14.677 6.714) 18.596 11.152 ( -4.716 -15.145 -0.419) 15.868 11.152 ( 4.716 -15.145 -0.419) 15.868 ======================= Grid point 90 (34/72) ======================= q-point: ( 0.00 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.000 30.214 6.478) 30.900 2.261 ( 0.000 30.920 2.745) 31.042 2.423 ( 0.000 21.420 -10.035) 23.654 2.600 ( 0.000 14.980 -8.164) 17.060 2.834 ( 0.000 5.675 1.864) 5.973 2.918 ( 0.000 11.989 -5.794) 13.315 2.946 ( 0.000 15.697 2.490) 15.893 3.062 ( 0.000 12.582 4.333) 13.307 3.209 ( 0.000 6.982 -0.001) 6.982 3.273 ( 0.000 11.556 4.570) 12.427 3.382 ( 0.000 7.910 -3.154) 8.515 3.460 ( 0.000 7.417 -7.394) 10.473 3.571 ( 0.000 10.035 5.934) 11.658 3.690 ( 0.000 6.339 -1.746) 6.575 3.875 ( 0.000 5.258 3.725) 6.444 3.914 ( 0.000 -0.228 0.341) 0.410 4.002 ( 0.000 42.761 12.545) 44.563 4.111 ( 0.000 0.533 5.697) 5.721 4.146 ( 0.000 5.972 12.305) 13.677 4.231 ( 0.000 1.500 9.206) 9.327 4.291 ( 0.000 11.577 -1.775) 11.712 4.410 ( 0.000 7.137 -2.701) 7.630 4.419 ( 0.000 6.678 -4.732) 8.185 4.622 ( 0.000 1.709 -1.227) 2.104 4.637 ( 0.000 4.137 -3.026) 5.125 4.722 ( 0.000 12.800 -7.781) 14.980 4.779 ( 0.000 13.536 -1.485) 13.617 5.033 ( 0.000 27.955 -17.369) 32.912 5.191 ( 0.000 29.763 2.564) 29.873 5.270 ( 0.000 12.771 2.402) 12.995 5.312 ( 0.000 21.086 -7.762) 22.470 5.518 ( 0.000 8.495 2.963) 8.997 5.591 ( 0.000 4.356 4.133) 6.005 5.638 ( 0.000 -5.053 -0.754) 5.109 5.730 ( 0.000 -9.547 -3.116) 10.043 5.791 ( 0.000 -4.853 0.583) 4.888 5.844 ( 0.000 1.689 -2.711) 3.194 5.902 ( 0.000 2.246 -5.458) 5.902 6.078 ( 0.000 9.154 0.174) 9.156 6.154 ( 0.000 0.897 -0.396) 0.980 6.459 ( 0.000 -2.256 4.454) 4.993 6.618 ( 0.000 -1.109 -0.921) 1.442 6.690 ( 0.000 -4.630 0.051) 4.630 6.727 ( 0.000 -3.732 -3.550) 5.150 6.920 ( 0.000 6.375 2.020) 6.688 6.960 ( 0.000 2.946 0.597) 3.006 7.086 ( 0.000 6.560 4.738) 8.092 7.101 ( 0.000 3.110 0.190) 3.116 7.256 ( 0.000 5.714 -1.675) 5.954 7.269 ( 0.000 11.699 -1.271) 11.768 7.286 ( 0.000 7.340 3.794) 8.262 7.460 ( 0.000 7.179 4.196) 8.315 7.515 ( 0.000 2.269 -0.069) 2.270 7.580 ( 0.000 5.474 -0.998) 5.564 7.591 ( 0.000 5.784 -1.429) 5.958 7.676 ( 0.000 3.031 -7.170) 7.784 7.775 ( 0.000 6.274 7.324) 9.644 7.848 ( 0.000 12.652 4.311) 13.366 7.892 ( 0.000 4.062 5.327) 6.700 7.905 ( 0.000 2.626 0.174) 2.631 8.035 ( 0.000 1.377 0.736) 1.561 8.039 ( 0.000 -5.780 1.302) 5.925 8.115 ( 0.000 -11.061 -0.584) 11.077 8.141 ( 0.000 2.516 -0.853) 2.657 8.245 ( 0.000 4.659 2.164) 5.137 8.290 ( 0.000 -4.918 -1.599) 5.172 8.300 ( 0.000 -7.485 -2.334) 7.840 8.463 ( 0.000 3.803 2.770) 4.705 8.470 ( 0.000 5.276 -5.456) 7.590 8.533 ( 0.000 6.685 -1.568) 6.867 8.746 ( 0.000 7.290 10.229) 12.561 8.876 ( 0.000 -4.283 0.559) 4.319 9.169 ( 0.000 -13.993 -1.858) 14.116 9.387 ( 0.000 -12.164 -9.522) 15.447 9.504 ( 0.000 -11.820 1.717) 11.944 9.603 ( 0.000 -3.858 -0.596) 3.904 9.812 ( 0.000 -7.955 -7.644) 11.032 9.867 ( 0.000 -3.008 -6.861) 7.492 10.262 ( 0.000 -5.689 10.467) 11.914 10.474 ( 0.000 -9.890 -1.393) 9.988 10.492 ( 0.000 -6.419 -1.494) 6.590 10.533 ( 0.000 -16.589 -2.500) 16.776 11.011 ( 0.000 -17.296 7.637) 18.907 11.230 ( 0.000 -10.221 -1.714) 10.364 ======================= Grid point 91 (35/72) ======================= q-point: ( 0.25 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 9.878 25.260 6.304) 27.846 2.344 ( 6.861 29.758 3.863) 30.782 2.464 ( 4.078 20.918 -7.074) 22.455 2.631 ( 0.096 16.364 -4.895) 17.081 2.729 ( -10.240 9.017 1.738) 13.755 2.848 ( -7.982 12.511 -1.386) 14.905 2.914 ( 0.712 16.807 -10.237) 19.692 3.007 ( -1.201 13.441 3.635) 13.976 3.176 ( -2.598 8.128 1.345) 8.638 3.256 ( -3.117 11.447 -1.447) 11.951 3.441 ( 6.104 5.357 2.449) 8.483 3.512 ( -0.875 9.156 5.664) 10.802 3.628 ( 8.941 6.812 -4.369) 12.060 3.669 ( -1.785 7.366 -5.349) 9.277 3.866 ( -4.422 2.727 -0.249) 5.201 3.886 ( 0.734 2.313 0.844) 2.569 4.059 ( 3.753 30.731 7.141) 31.772 4.106 ( -1.801 0.851 4.949) 5.335 4.166 ( 1.393 1.213 11.674) 11.819 4.200 ( -1.228 6.079 11.477) 13.045 4.293 ( 3.987 9.209 5.206) 11.305 4.431 ( 1.611 7.346 -0.836) 7.567 4.487 ( -5.621 4.164 0.967) 7.061 4.579 ( 4.783 7.777 -1.790) 9.304 4.606 ( -3.887 2.239 -3.882) 5.932 4.723 ( 4.663 13.576 -4.879) 15.161 4.870 ( 4.756 20.357 -6.796) 21.982 5.011 ( -9.544 16.110 4.037) 19.155 5.116 ( -0.122 22.157 -6.690) 23.146 5.181 ( -2.546 28.828 -10.627) 30.830 5.286 ( -3.795 23.645 -5.050) 24.474 5.491 ( -3.924 8.208 -7.347) 11.694 5.522 ( -5.002 3.771 1.184) 6.375 5.627 ( -0.261 6.656 0.677) 6.696 5.678 ( -2.693 -6.069 -2.399) 7.060 5.789 ( -4.185 3.529 -1.794) 5.761 5.861 ( 4.547 -8.076 1.164) 9.341 5.922 ( 2.801 1.803 -0.813) 3.428 6.096 ( 0.606 6.908 3.332) 7.694 6.175 ( -1.005 0.833 1.844) 2.259 6.423 ( -3.778 -1.482 -0.746) 4.127 6.468 ( -7.703 -1.485 -1.071) 7.917 6.657 ( 0.275 -2.639 1.469) 3.033 6.697 ( 0.120 -4.250 0.818) 4.330 6.963 ( 3.562 6.953 1.412) 7.939 7.028 ( 2.801 5.757 0.333) 6.411 7.131 ( 4.298 3.389 1.820) 5.768 7.194 ( 1.305 8.305 -0.578) 8.427 7.218 ( 0.116 5.296 0.142) 5.299 7.309 ( 0.706 9.190 0.924) 9.263 7.376 ( 2.419 2.680 -0.701) 3.678 7.464 ( -3.109 4.740 -1.500) 5.864 7.520 ( 3.706 5.025 2.740) 6.819 7.546 ( 0.722 6.263 1.726) 6.537 7.642 ( 2.295 2.203 -2.606) 4.112 7.694 ( 1.257 3.914 -0.247) 4.118 7.719 ( -0.362 3.919 4.921) 6.302 7.859 ( -0.931 8.314 2.951) 8.872 7.887 ( 0.767 4.175 4.720) 6.348 7.895 ( -0.102 3.217 0.513) 3.259 8.033 ( -0.922 -1.593 1.914) 2.655 8.105 ( 3.512 -4.972 0.918) 6.157 8.171 ( -0.993 -0.038 -2.710) 2.887 8.198 ( 7.248 -2.285 -1.130) 7.683 8.228 ( 4.732 -3.082 3.174) 6.478 8.298 ( -0.160 -6.777 -1.492) 6.941 8.377 ( 3.057 0.789 -1.724) 3.597 8.448 ( 0.061 1.000 0.621) 1.179 8.513 ( -1.053 4.411 -0.183) 4.538 8.551 ( 4.592 3.701 -2.100) 6.260 8.687 ( -1.638 0.181 6.651) 6.852 8.969 ( -1.140 -3.389 -5.303) 6.395 9.082 ( 0.861 -11.105 3.256) 11.604 9.392 ( -1.273 -6.223 -7.756) 10.025 9.420 ( -6.130 -9.163 0.941) 11.064 9.609 ( -9.721 3.887 -8.121) 13.250 9.673 ( 4.446 -10.665 2.892) 11.910 9.920 ( -1.737 -9.509 -8.703) 13.007 10.348 ( 5.560 -6.234 6.159) 10.379 10.428 ( -2.591 -8.362 0.710) 8.783 10.524 ( 3.165 -6.574 1.438) 7.436 10.577 ( 4.134 -16.422 -1.026) 16.966 10.951 ( -4.713 -16.768 4.802) 18.067 11.107 ( -10.011 -7.864 -1.277) 12.794 ======================= Grid point 92 (36/72) ======================= q-point: (-0.50 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -14.668 16.063 5.274) 22.383 2.420 ( 14.668 16.063 5.274) 22.383 2.511 ( -5.728 23.780 3.175) 24.665 2.511 ( 5.728 23.780 3.175) 24.665 2.649 ( -7.672 19.501 -4.578) 21.450 2.649 ( 7.672 19.501 -4.578) 21.450 2.986 ( -3.227 10.871 -10.526) 15.472 2.986 ( 3.227 10.871 -10.526) 15.472 3.163 ( -3.375 12.652 0.977) 13.131 3.163 ( 3.375 12.652 0.977) 13.131 3.509 ( -1.562 6.533 4.234) 7.940 3.509 ( 1.562 6.533 4.234) 7.940 3.722 ( -7.108 4.626 -2.346) 8.799 3.722 ( 7.108 4.626 -2.346) 8.799 3.834 ( -7.281 4.237 -2.473) 8.780 3.834 ( 7.281 4.237 -2.473) 8.780 4.101 ( -1.461 5.629 3.515) 6.795 4.101 ( 1.461 5.629 3.515) 6.795 4.176 ( -0.587 3.851 11.823) 12.448 4.176 ( 0.587 3.851 11.823) 12.448 4.375 ( -2.807 2.056 4.088) 5.368 4.375 ( 2.807 2.056 4.088) 5.368 4.514 ( -4.749 13.826 -0.916) 14.648 4.514 ( 4.749 13.826 -0.916) 14.648 4.729 ( -10.113 11.991 6.827) 17.107 4.729 ( 10.113 11.991 6.827) 17.107 4.878 ( -5.678 21.224 -5.066) 22.547 4.878 ( 5.678 21.224 -5.066) 22.547 5.141 ( -4.604 18.636 -8.300) 20.914 5.141 ( 4.604 18.636 -8.300) 20.914 5.318 ( -8.545 25.668 -11.954) 29.576 5.318 ( 8.545 25.668 -11.954) 29.576 5.532 ( -4.042 1.532 -4.569) 6.290 5.532 ( 4.042 1.532 -4.569) 6.290 5.711 ( -2.923 3.138 2.192) 4.816 5.711 ( 2.923 3.138 2.192) 4.816 5.948 ( -1.610 -4.764 0.618) 5.067 5.948 ( 1.610 -4.764 0.618) 5.067 6.112 ( -2.187 5.810 5.206) 8.102 6.112 ( 2.187 5.810 5.206) 8.102 6.377 ( -0.591 -3.535 -2.097) 4.152 6.377 ( 0.591 -3.535 -2.097) 4.152 6.697 ( -1.138 -2.035 1.631) 2.845 6.697 ( 1.138 -2.035 1.631) 2.845 7.052 ( -3.143 8.867 -0.924) 9.453 7.052 ( 3.143 8.867 -0.924) 9.453 7.157 ( -2.779 3.949 0.174) 4.832 7.157 ( 2.779 3.949 0.174) 4.832 7.277 ( -2.353 4.824 2.687) 6.002 7.277 ( 2.353 4.824 2.687) 6.002 7.404 ( -1.626 6.182 -2.706) 6.941 7.404 ( 1.626 6.182 -2.706) 6.941 7.574 ( -0.948 4.297 3.771) 5.795 7.574 ( 0.948 4.297 3.771) 5.795 7.658 ( -0.342 3.610 1.670) 3.992 7.658 ( 0.342 3.610 1.670) 3.992 7.809 ( -2.840 4.375 1.770) 5.508 7.809 ( 2.840 4.375 1.770) 5.508 7.918 ( -0.833 1.627 2.411) 3.026 7.918 ( 0.833 1.627 2.411) 3.026 8.054 ( -4.513 0.115 0.456) 4.538 8.054 ( 4.513 0.115 0.456) 4.538 8.235 ( -3.739 -7.197 -1.484) 8.245 8.235 ( 3.739 -7.197 -1.484) 8.245 8.333 ( -3.500 0.938 -2.879) 4.628 8.333 ( 3.500 0.938 -2.879) 4.628 8.431 ( -4.552 -1.686 2.149) 5.309 8.431 ( 4.552 -1.686 2.149) 5.309 8.524 ( -3.756 1.951 3.688) 5.614 8.524 ( 3.756 1.951 3.688) 5.614 8.795 ( -9.062 -7.622 -4.332) 12.609 8.795 ( 9.062 -7.622 -4.332) 12.609 9.252 ( -8.929 -7.973 1.441) 12.057 9.252 ( 8.929 -7.973 1.441) 12.057 9.416 ( -5.643 4.369 -4.462) 8.417 9.416 ( 5.643 4.369 -4.462) 8.417 9.812 ( -6.722 -9.660 -4.885) 12.743 9.812 ( 6.722 -9.660 -4.885) 12.743 10.396 ( -0.424 -8.496 1.434) 8.627 10.396 ( 0.424 -8.496 1.434) 8.627 10.644 ( -1.940 -11.354 5.134) 12.611 10.644 ( 1.940 -11.354 5.134) 12.611 10.898 ( -4.290 -10.048 -1.368) 11.011 10.898 ( 4.290 -10.048 -1.368) 11.011 ======================= Grid point 95 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 0.000 27.427 3.172) 27.610 2.778 ( 0.000 22.221 -6.549) 23.166 2.878 ( 0.000 21.661 1.131) 21.690 2.905 ( 0.000 16.425 -3.447) 16.783 2.971 ( 0.000 11.935 -0.770) 11.960 3.068 ( 0.000 6.904 -1.445) 7.054 3.298 ( 0.000 15.255 -2.310) 15.429 3.328 ( 0.000 13.077 2.918) 13.398 3.342 ( 0.000 7.798 4.235) 8.874 3.519 ( 0.000 14.702 2.764) 14.960 3.549 ( 0.000 9.640 -2.837) 10.049 3.618 ( 0.000 8.471 -6.159) 10.473 3.756 ( 0.000 5.695 3.178) 6.522 3.802 ( 0.000 6.505 0.624) 6.535 3.845 ( 0.000 -0.536 0.971) 1.109 3.995 ( 0.000 7.400 -1.164) 7.491 4.098 ( 0.000 -1.736 4.529) 4.851 4.185 ( 0.000 -0.937 3.789) 3.903 4.218 ( 0.000 -1.999 11.348) 11.523 4.257 ( 0.000 -2.289 -1.014) 2.504 4.473 ( 0.000 6.107 -3.152) 6.872 4.517 ( 0.000 2.740 -2.124) 3.467 4.614 ( 0.000 -0.672 -0.698) 0.969 4.653 ( 0.000 -0.454 -2.383) 2.426 4.835 ( 0.000 9.858 5.895) 11.486 4.846 ( 0.000 1.754 -2.135) 2.763 5.127 ( 0.000 32.231 7.546) 33.103 5.339 ( 0.000 -16.092 1.964) 16.211 5.359 ( 0.000 2.017 1.326) 2.414 5.480 ( 0.000 -4.253 -6.033) 7.381 5.494 ( 0.000 -9.547 -1.526) 9.668 5.546 ( 0.000 11.486 -5.842) 12.887 5.708 ( 0.000 13.116 4.241) 13.785 5.814 ( 0.000 10.282 -2.072) 10.489 5.889 ( 0.000 17.115 -6.340) 18.252 5.933 ( 0.000 12.390 1.434) 12.473 5.949 ( 0.000 24.644 -10.370) 26.737 5.955 ( 0.000 4.699 -2.200) 5.188 6.230 ( 0.000 5.508 -0.731) 5.557 6.305 ( 0.000 12.382 -7.656) 14.558 6.487 ( 0.000 5.424 3.838) 6.645 6.580 ( 0.000 -6.121 1.095) 6.218 6.598 ( 0.000 -0.774 -0.421) 0.881 6.634 ( 0.000 -5.505 -1.638) 5.744 6.962 ( 0.000 -0.909 3.296) 3.419 7.018 ( 0.000 3.383 -0.188) 3.389 7.164 ( 0.000 5.816 1.140) 5.927 7.169 ( 0.000 2.575 3.538) 4.376 7.400 ( 0.000 7.643 0.949) 7.702 7.416 ( 0.000 6.447 5.564) 8.516 7.477 ( 0.000 8.328 -1.991) 8.562 7.522 ( 0.000 -2.634 3.143) 4.100 7.591 ( 0.000 7.150 1.591) 7.325 7.661 ( 0.000 0.062 -2.439) 2.440 7.679 ( 0.000 -0.433 -1.401) 1.466 7.721 ( 0.000 5.100 -2.177) 5.545 7.844 ( 0.000 -5.457 3.844) 6.675 7.861 ( 0.000 -6.883 0.512) 6.902 7.867 ( 0.000 -10.543 3.619) 11.147 7.927 ( 0.000 7.212 5.287) 8.942 7.944 ( 0.000 -0.517 -1.937) 2.005 7.995 ( 0.000 4.991 2.925) 5.784 8.031 ( 0.000 4.595 1.134) 4.733 8.151 ( 0.000 -5.397 2.250) 5.847 8.174 ( 0.000 -2.537 -1.888) 3.162 8.260 ( 0.000 2.298 -2.503) 3.398 8.300 ( 0.000 1.407 2.653) 3.003 8.497 ( 0.000 -0.849 5.672) 5.735 8.560 ( 0.000 4.794 -4.469) 6.555 8.664 ( 0.000 2.509 -6.751) 7.202 8.813 ( 0.000 -2.406 -0.964) 2.592 8.895 ( 0.000 5.485 2.080) 5.866 8.969 ( 0.000 -3.182 2.427) 4.002 9.206 ( 0.000 -6.051 -3.530) 7.005 9.288 ( 0.000 -9.499 2.807) 9.905 9.472 ( 0.000 -7.674 3.867) 8.594 9.722 ( 0.000 -3.974 -16.133) 16.615 9.825 ( 0.000 -4.270 -11.367) 12.142 10.145 ( 0.000 -6.350 1.267) 6.475 10.210 ( 0.000 -16.212 0.213) 16.213 10.308 ( 0.000 -6.553 4.536) 7.970 10.423 ( 0.000 -2.341 0.675) 2.437 10.709 ( 0.000 -14.073 11.224) 18.001 11.022 ( 0.000 -11.809 -3.378) 12.282 ======================= Grid point 96 (38/72) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 3.366 24.131 3.697) 24.643 2.844 ( 4.077 20.144 -3.564) 20.859 2.871 ( -1.858 13.480 1.627) 13.704 2.927 ( 1.487 19.804 -2.762) 20.051 2.949 ( 0.011 17.395 -4.926) 18.080 3.061 ( -0.861 9.998 -2.637) 10.375 3.253 ( -2.037 13.991 -1.879) 14.263 3.311 ( -3.755 18.516 2.689) 19.083 3.337 ( 1.127 9.401 0.934) 9.515 3.476 ( -2.904 11.350 -2.578) 11.996 3.555 ( 3.393 6.359 4.023) 8.254 3.686 ( -2.657 8.194 3.319) 9.231 3.720 ( 3.457 4.085 -4.704) 7.125 3.816 ( -0.066 2.917 -3.382) 4.467 3.877 ( 1.352 7.529 -0.003) 7.650 4.006 ( 1.040 7.212 -0.034) 7.287 4.050 ( -2.463 -2.727 3.464) 5.050 4.167 ( -0.415 -0.910 1.867) 2.118 4.187 ( -2.784 -1.314 6.590) 7.273 4.264 ( 1.188 -0.537 9.673) 9.760 4.378 ( -4.980 -0.667 1.336) 5.199 4.496 ( -8.874 0.995 3.729) 9.677 4.595 ( 0.790 1.026 -0.826) 1.536 4.667 ( 0.256 2.598 0.263) 2.624 4.836 ( 8.178 -1.399 -3.017) 8.828 4.962 ( 5.530 13.320 -1.943) 14.553 5.189 ( 0.825 13.311 1.107) 13.382 5.227 ( -3.946 7.333 0.523) 8.344 5.360 ( -3.108 1.302 0.985) 3.511 5.452 ( 0.491 -5.359 -3.584) 6.466 5.560 ( 1.544 5.129 -4.356) 6.904 5.566 ( 2.457 -1.333 -3.230) 4.271 5.731 ( 0.542 14.521 4.519) 15.217 5.764 ( -2.548 13.367 -1.588) 13.700 5.863 ( -0.232 15.263 0.300) 15.267 5.922 ( -0.459 11.471 -3.050) 11.878 5.968 ( 0.491 18.761 -9.438) 21.007 5.978 ( 0.861 9.656 -3.818) 10.419 6.274 ( -0.398 12.253 -3.178) 12.665 6.305 ( 1.171 9.558 -3.530) 10.256 6.450 ( -3.456 3.859 0.280) 5.188 6.493 ( -5.204 2.727 -0.646) 5.910 6.621 ( 1.490 0.057 3.054) 3.399 6.635 ( 3.056 -0.748 2.228) 3.856 6.993 ( 3.541 -3.331 2.518) 5.475 7.073 ( 4.074 0.126 -0.899) 4.174 7.186 ( 2.544 3.491 3.754) 5.723 7.233 ( 0.456 -2.791 0.205) 2.835 7.347 ( -1.899 5.247 1.747) 5.848 7.429 ( -3.049 2.711 2.271) 4.670 7.442 ( -1.845 -0.156 -0.095) 1.854 7.490 ( -6.481 -2.987 0.517) 7.154 7.582 ( 3.185 3.611 2.494) 5.422 7.623 ( 2.972 3.484 1.278) 4.754 7.703 ( 0.478 4.499 -0.396) 4.542 7.741 ( 1.028 3.451 -1.937) 4.089 7.808 ( -2.725 -5.826 -0.849) 6.487 7.820 ( -3.881 -1.315 1.560) 4.384 7.916 ( 0.308 1.296 3.402) 3.654 7.926 ( 1.248 -2.770 2.813) 4.140 7.985 ( 2.326 -0.742 6.204) 6.667 8.019 ( 0.861 1.411 0.199) 1.664 8.030 ( 4.950 -0.435 -0.497) 4.994 8.181 ( -0.278 -0.676 -0.740) 1.040 8.253 ( 1.574 -0.082 0.204) 1.589 8.270 ( 2.789 1.320 -0.103) 3.088 8.320 ( 4.410 -2.607 1.231) 5.269 8.463 ( -2.003 -0.648 3.110) 3.756 8.606 ( 2.893 2.691 -2.188) 4.517 8.613 ( -2.786 2.632 -3.347) 5.089 8.752 ( -3.449 2.268 1.072) 4.265 8.859 ( -7.754 -3.904 -1.759) 8.858 8.993 ( 4.963 -0.532 1.945) 5.357 9.222 ( -3.414 -9.031 -0.376) 9.662 9.283 ( 4.126 -4.235 -5.408) 8.013 9.511 ( 0.951 -5.256 -1.176) 5.469 9.679 ( -1.482 -0.641 -10.450) 10.574 9.806 ( -2.154 -3.712 -7.602) 8.730 10.161 ( 0.960 -10.517 0.445) 10.570 10.205 ( -0.812 -14.867 -0.153) 14.890 10.339 ( 3.194 -7.666 6.252) 10.395 10.484 ( 4.426 -0.839 4.317) 6.240 10.657 ( -2.976 -13.702 6.613) 15.502 10.943 ( -6.865 -9.663 -3.654) 12.404 ======================= Grid point 97 (39/72) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -6.932 16.168 4.271) 18.103 2.732 ( 6.932 16.168 4.271) 18.103 2.935 ( -1.702 19.873 -1.823) 20.029 2.935 ( 1.702 19.873 -1.823) 20.029 3.015 ( -3.724 16.330 -7.117) 18.199 3.015 ( 3.724 16.330 -7.117) 18.199 3.232 ( -1.343 15.196 -1.113) 15.296 3.232 ( 1.343 15.196 -1.113) 15.296 3.407 ( -3.923 12.480 -0.920) 13.114 3.407 ( 3.923 12.480 -0.920) 13.114 3.620 ( -3.429 4.821 3.115) 6.686 3.620 ( 3.429 4.821 3.115) 6.686 3.785 ( -5.387 3.068 -0.081) 6.200 3.785 ( 5.387 3.068 -0.081) 6.200 3.951 ( -5.279 7.604 -2.047) 9.481 3.951 ( 5.279 7.604 -2.047) 9.481 4.096 ( -4.249 -0.230 -0.269) 4.263 4.096 ( 4.249 -0.230 -0.269) 4.263 4.210 ( -4.363 -0.569 8.428) 9.508 4.210 ( 4.363 -0.569 8.428) 9.508 4.358 ( -3.480 -2.008 6.384) 7.543 4.358 ( 3.480 -2.008 6.384) 7.543 4.634 ( -2.365 1.538 2.425) 3.720 4.634 ( 2.365 1.538 2.425) 3.720 5.030 ( -7.755 2.591 -6.400) 10.384 5.030 ( 7.755 2.591 -6.400) 10.384 5.135 ( -8.209 5.849 -0.880) 10.117 5.135 ( 8.209 5.849 -0.880) 10.117 5.413 ( -5.025 10.162 -1.488) 11.434 5.413 ( 5.025 10.162 -1.488) 11.434 5.583 ( -1.163 4.059 -2.210) 4.766 5.583 ( 1.163 4.059 -2.210) 4.766 5.726 ( -0.855 11.999 1.644) 12.141 5.726 ( 0.855 11.999 1.644) 12.141 5.900 ( -1.941 12.212 1.561) 12.464 5.900 ( 1.941 12.212 1.561) 12.464 5.976 ( -0.649 14.873 -9.555) 17.690 5.976 ( 0.649 14.873 -9.555) 17.690 6.280 ( -1.716 12.001 -1.459) 12.210 6.280 ( 1.716 12.001 -1.459) 12.210 6.413 ( -1.462 7.122 -1.859) 7.504 6.413 ( 1.462 7.122 -1.859) 7.504 6.678 ( -0.824 0.159 3.779) 3.871 6.678 ( 0.824 0.159 3.779) 3.871 7.110 ( -5.194 -3.349 -0.017) 6.180 7.110 ( 5.194 -3.349 -0.017) 6.180 7.200 ( -2.881 2.403 1.536) 4.054 7.200 ( 2.881 2.403 1.536) 4.054 7.346 ( -1.071 -1.431 2.513) 3.084 7.346 ( 1.071 -1.431 2.513) 3.084 7.406 ( -0.736 -6.517 1.838) 6.812 7.406 ( 0.736 -6.517 1.838) 6.812 7.659 ( -3.601 6.677 0.347) 7.594 7.659 ( 3.601 6.677 0.347) 7.594 7.719 ( -3.289 2.124 -0.236) 3.922 7.719 ( 3.289 2.124 -0.236) 3.922 7.786 ( -1.125 -2.912 0.587) 3.177 7.786 ( 1.125 -2.912 0.587) 3.177 7.926 ( -0.416 0.220 4.384) 4.409 7.926 ( 0.416 0.220 4.384) 4.409 8.027 ( -2.126 0.376 -0.310) 2.181 8.027 ( 2.126 0.376 -0.310) 2.181 8.123 ( -2.711 -2.620 1.139) 3.939 8.123 ( 2.711 -2.620 1.139) 3.939 8.303 ( -2.227 -0.237 -0.841) 2.392 8.303 ( 2.227 -0.237 -0.841) 2.392 8.417 ( -2.769 -1.827 1.581) 3.675 8.417 ( 2.769 -1.827 1.581) 3.675 8.620 ( -3.796 2.916 0.091) 4.787 8.620 ( 3.796 2.916 0.091) 4.787 8.712 ( -4.098 -0.545 -1.429) 4.374 8.712 ( 4.098 -0.545 -1.429) 4.374 9.107 ( -5.675 -6.106 1.359) 8.446 9.107 ( 5.675 -6.106 1.359) 8.446 9.422 ( -7.031 -2.431 -11.446) 13.652 9.422 ( 7.031 -2.431 -11.446) 13.652 9.732 ( -4.196 -0.984 -2.551) 5.008 9.732 ( 4.196 -0.984 -2.551) 5.008 10.181 ( -1.048 -12.699 0.436) 12.750 10.181 ( 1.048 -12.699 0.436) 12.750 10.448 ( -5.973 -8.991 10.536) 15.084 10.448 ( 5.973 -8.991 10.536) 15.084 10.751 ( -9.443 -6.638 -3.886) 12.179 10.751 ( 9.443 -6.638 -3.886) 12.179 ======================= Grid point 100 (40/72) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 0.000 21.979 0.912) 21.998 3.067 ( 0.000 6.576 2.942) 7.204 3.155 ( 0.000 16.357 -3.596) 16.748 3.183 ( 0.000 4.999 -1.809) 5.316 3.230 ( 0.000 16.784 2.770) 17.011 3.401 ( 0.000 22.373 -3.832) 22.699 3.469 ( 0.000 7.482 -0.606) 7.506 3.496 ( 0.000 6.490 -1.196) 6.599 3.585 ( 0.000 11.678 5.255) 12.806 3.680 ( 0.000 -1.984 1.710) 2.619 3.724 ( 0.000 6.334 -1.365) 6.479 3.770 ( 0.000 7.279 -3.000) 7.873 3.882 ( 0.000 16.962 0.182) 16.963 3.964 ( 0.000 9.202 -0.257) 9.205 3.969 ( 0.000 4.908 4.262) 6.500 4.082 ( 0.000 -2.653 0.269) 2.667 4.109 ( 0.000 6.434 1.101) 6.527 4.157 ( 0.000 -0.357 -5.328) 5.340 4.204 ( 0.000 1.642 5.933) 6.156 4.248 ( 0.000 5.407 1.427) 5.593 4.476 ( 0.000 -5.719 2.461) 6.226 4.514 ( 0.000 -1.528 -5.036) 5.263 4.656 ( 0.000 5.423 0.232) 5.428 4.668 ( 0.000 2.483 0.524) 2.538 4.802 ( 0.000 -6.299 1.226) 6.417 4.839 ( 0.000 -5.557 1.590) 5.780 5.001 ( 0.000 -16.331 4.277) 16.881 5.154 ( 0.000 -14.371 -5.377) 15.344 5.322 ( 0.000 -6.063 -8.336) 10.307 5.360 ( 0.000 -9.597 -2.713) 9.974 5.653 ( 0.000 4.540 3.524) 5.747 5.665 ( 0.000 3.803 3.174) 4.953 5.959 ( 0.000 -1.982 -0.540) 2.054 5.975 ( 0.000 15.998 2.473) 16.188 6.018 ( 0.000 8.251 1.548) 8.395 6.070 ( 0.000 -4.471 -1.274) 4.649 6.087 ( 0.000 10.951 0.910) 10.989 6.306 ( 0.000 1.164 -5.231) 5.359 6.348 ( 0.000 -6.611 -2.718) 7.148 6.378 ( 0.000 8.425 -1.613) 8.578 6.454 ( 0.000 4.979 0.549) 5.009 6.454 ( 0.000 -9.093 -0.114) 9.094 6.775 ( 0.000 13.703 -2.226) 13.882 6.813 ( 0.000 21.824 -5.426) 22.488 6.966 ( 0.000 2.432 3.968) 4.654 7.024 ( 0.000 -1.779 0.205) 1.791 7.282 ( 0.000 3.022 1.714) 3.474 7.317 ( 0.000 -7.615 2.011) 7.876 7.366 ( 0.000 10.256 -1.130) 10.318 7.443 ( 0.000 1.336 -2.022) 2.423 7.554 ( 0.000 5.417 3.862) 6.653 7.558 ( 0.000 4.076 6.009) 7.261 7.645 ( 0.000 -6.161 3.576) 7.123 7.665 ( 0.000 1.550 -2.767) 3.171 7.716 ( 0.000 1.492 2.025) 2.515 7.745 ( 0.000 6.152 -1.178) 6.264 7.818 ( 0.000 6.611 0.717) 6.650 7.842 ( 0.000 4.432 -5.271) 6.887 7.893 ( 0.000 4.820 2.114) 5.263 8.003 ( 0.000 3.943 -0.781) 4.020 8.035 ( 0.000 1.501 2.565) 2.972 8.065 ( 0.000 4.399 0.705) 4.455 8.102 ( 0.000 3.007 5.704) 6.448 8.149 ( 0.000 3.809 2.572) 4.596 8.183 ( 0.000 6.913 0.379) 6.923 8.238 ( 0.000 -2.696 0.209) 2.704 8.366 ( 0.000 4.076 1.863) 4.482 8.464 ( 0.000 -1.082 9.529) 9.590 8.616 ( 0.000 0.128 -10.246) 10.247 8.689 ( 0.000 3.325 -4.427) 5.536 8.756 ( 0.000 -4.024 -3.028) 5.036 8.916 ( 0.000 -0.518 -6.455) 6.476 9.042 ( 0.000 4.280 6.183) 7.520 9.156 ( 0.000 0.638 -0.146) 0.654 9.159 ( 0.000 -2.585 1.903) 3.209 9.310 ( 0.000 -9.871 1.402) 9.970 9.615 ( 0.000 -7.177 -13.413) 15.212 9.650 ( 0.000 -13.643 -8.764) 16.216 9.918 ( 0.000 -13.762 3.954) 14.319 10.020 ( 0.000 -6.718 -2.884) 7.311 10.227 ( 0.000 -2.595 3.859) 4.651 10.355 ( 0.000 -5.198 -2.020) 5.577 10.465 ( 0.000 -11.039 13.395) 17.358 10.768 ( 0.000 -14.338 -2.836) 14.616 ======================= Grid point 101 (41/72) ======================= q-point: ( 0.25 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( -1.275 18.720 1.950) 18.864 3.049 ( -1.448 9.639 3.192) 10.257 3.183 ( 2.301 13.807 -5.196) 14.930 3.207 ( 1.739 5.916 -2.898) 6.813 3.251 ( 2.026 15.936 1.175) 16.107 3.378 ( -2.450 18.412 -4.598) 19.135 3.478 ( 1.347 10.576 0.972) 10.706 3.515 ( 0.447 9.597 0.825) 9.643 3.594 ( 1.753 7.372 2.347) 7.933 3.657 ( -1.608 4.283 0.483) 4.600 3.704 ( -0.677 11.253 -2.192) 11.484 3.768 ( -2.716 2.602 -2.604) 4.575 3.848 ( -0.560 10.861 4.638) 11.823 3.942 ( 0.007 8.532 1.126) 8.606 4.002 ( -1.509 0.976 0.872) 1.997 4.070 ( 3.031 7.236 1.441) 7.976 4.136 ( -1.089 0.038 -6.544) 6.634 4.160 ( 1.291 4.724 7.509) 8.965 4.212 ( 0.673 6.069 0.397) 6.119 4.256 ( 1.062 1.603 4.328) 4.736 4.348 ( -7.673 -1.198 3.793) 8.643 4.477 ( -7.699 -2.842 3.336) 8.859 4.628 ( -0.068 1.621 0.299) 1.650 4.686 ( -0.519 0.403 2.449) 2.536 4.746 ( 6.015 -4.773 -4.983) 9.154 4.979 ( 1.426 -9.975 -9.344) 13.742 4.998 ( 1.024 -10.643 -1.574) 10.807 5.141 ( -1.522 -13.628 -5.717) 14.857 5.337 ( 1.133 -5.170 0.363) 5.305 5.395 ( 2.720 -10.905 -2.746) 11.570 5.604 ( -1.612 1.876 6.150) 6.629 5.690 ( -0.488 1.697 1.284) 2.183 5.974 ( 1.205 3.270 0.728) 3.560 6.021 ( 1.564 20.250 2.880) 20.514 6.060 ( 3.020 5.830 -1.904) 6.837 6.072 ( 0.976 4.437 -1.534) 4.795 6.145 ( 5.815 3.576 -0.717) 6.864 6.296 ( -0.048 8.839 -1.974) 9.057 6.346 ( 2.334 0.840 -2.083) 3.239 6.419 ( -0.050 -3.229 0.773) 3.320 6.541 ( 5.627 2.918 -0.725) 6.380 6.561 ( 10.137 2.468 -0.143) 10.434 6.746 ( -1.800 9.946 -1.507) 10.219 6.779 ( -3.460 16.828 -2.529) 17.365 6.961 ( 0.982 2.415 0.715) 2.704 7.035 ( -0.562 -1.610 -1.549) 2.304 7.221 ( -6.069 0.176 1.775) 6.326 7.261 ( -8.851 0.280 2.418) 9.180 7.312 ( -1.125 -5.550 0.439) 5.680 7.342 ( -2.724 1.161 1.337) 3.249 7.439 ( -6.451 1.999 1.745) 6.975 7.490 ( -8.995 3.043 -0.266) 9.500 7.672 ( 2.875 4.438 2.682) 5.929 7.688 ( 5.966 2.202 3.360) 7.193 7.756 ( 1.571 5.234 -2.181) 5.884 7.809 ( 1.146 2.699 -0.161) 2.937 7.823 ( 0.609 5.649 1.602) 5.903 7.878 ( 2.108 4.334 -2.304) 5.342 7.898 ( 0.076 3.017 1.642) 3.435 7.978 ( -1.597 1.759 0.884) 2.535 8.017 ( -0.276 4.318 1.559) 4.599 8.060 ( -1.000 4.095 3.150) 5.262 8.088 ( -0.019 1.987 0.499) 2.049 8.166 ( 2.256 0.165 0.922) 2.443 8.260 ( 0.481 0.614 1.386) 1.591 8.300 ( 2.907 0.613 1.680) 3.413 8.326 ( 1.853 4.906 0.819) 5.308 8.456 ( -0.449 1.205 7.267) 7.380 8.603 ( -1.392 -1.116 -7.311) 7.526 8.673 ( -0.685 3.000 -2.033) 3.688 8.725 ( -1.757 -3.107 -2.222) 4.204 8.841 ( -7.155 -1.699 -1.916) 7.600 9.004 ( -0.145 1.539 2.039) 2.558 9.103 ( -3.212 -3.078 0.204) 4.454 9.241 ( 5.313 -0.715 -5.494) 7.676 9.413 ( 3.784 -5.417 -6.899) 9.553 9.603 ( 1.129 -6.672 -6.085) 9.101 9.689 ( 2.219 -9.203 -5.330) 10.864 9.909 ( -0.246 -13.774 3.588) 14.236 9.993 ( -2.248 -8.154 -1.754) 8.638 10.236 ( 1.309 -3.579 6.131) 7.219 10.408 ( -4.630 -9.654 13.179) 16.980 10.441 ( 6.719 -6.095 -3.219) 9.626 10.727 ( -3.822 -12.584 -3.486) 13.606 ======================= Grid point 102 (42/72) ======================= q-point: (-0.50 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( -0.081 13.840 3.014) 14.164 3.028 ( 0.081 13.840 3.014) 14.164 3.225 ( -0.707 9.416 -5.558) 10.957 3.225 ( 0.707 9.416 -5.558) 10.957 3.312 ( -3.217 15.616 -2.426) 16.127 3.312 ( 3.217 15.616 -2.426) 16.127 3.506 ( -1.389 11.421 2.753) 11.830 3.506 ( 1.389 11.421 2.753) 11.830 3.645 ( -0.556 7.101 -3.700) 8.027 3.645 ( 0.556 7.101 -3.700) 8.027 3.689 ( -0.836 8.069 1.730) 8.295 3.689 ( 0.836 8.069 1.730) 8.295 3.894 ( -3.687 7.287 4.862) 9.504 3.894 ( 3.687 7.287 4.862) 9.504 4.046 ( -3.693 2.311 -1.176) 4.512 4.046 ( 3.693 2.311 -1.176) 4.512 4.157 ( -2.555 1.938 0.746) 3.293 4.157 ( 2.555 1.938 0.746) 3.293 4.225 ( -2.879 6.732 2.095) 7.615 4.225 ( 2.879 6.732 2.095) 7.615 4.328 ( -4.995 -0.343 7.229) 8.794 4.328 ( 4.995 -0.343 7.229) 8.794 4.658 ( -2.010 1.913 2.814) 3.952 4.658 ( 2.010 1.913 2.814) 3.952 4.893 ( -6.196 -11.736 -9.930) 16.574 4.893 ( 6.196 -11.736 -9.930) 16.574 5.076 ( -3.825 -9.032 -9.024) 13.329 5.076 ( 3.825 -9.032 -9.024) 13.329 5.390 ( -2.792 -7.986 3.696) 9.232 5.390 ( 2.792 -7.986 3.696) 9.232 5.636 ( -3.583 -1.519 3.012) 4.921 5.636 ( 3.583 -1.519 3.012) 4.921 6.011 ( -1.998 9.530 1.352) 9.831 6.011 ( 1.998 9.530 1.352) 9.831 6.090 ( -1.721 9.320 -1.790) 9.645 6.090 ( 1.721 9.320 -1.790) 9.645 6.260 ( -2.829 13.132 -3.296) 13.832 6.260 ( 2.829 13.132 -3.296) 13.832 6.457 ( -2.725 -1.744 0.390) 3.259 6.457 ( 2.725 -1.744 0.390) 3.259 6.608 ( -3.930 10.452 0.816) 11.196 6.608 ( 3.930 10.452 0.816) 11.196 6.749 ( -0.975 10.569 -0.439) 10.623 6.749 ( 0.975 10.569 -0.439) 10.623 7.040 ( -3.417 -3.726 0.406) 5.072 7.040 ( 3.417 -3.726 0.406) 5.072 7.079 ( -3.648 -11.063 0.372) 11.655 7.079 ( 3.648 -11.063 0.372) 11.655 7.311 ( -2.680 6.871 0.712) 7.409 7.311 ( 2.680 6.871 0.712) 7.409 7.359 ( -1.684 -1.564 0.578) 2.370 7.359 ( 1.684 -1.564 0.578) 2.370 7.738 ( -2.533 4.243 1.284) 5.106 7.738 ( 2.533 4.243 1.284) 5.106 7.804 ( -2.535 4.237 1.493) 5.158 7.804 ( 2.535 4.237 1.493) 5.158 7.857 ( -2.468 7.751 -0.128) 8.135 7.857 ( 2.468 7.751 -0.128) 8.135 7.924 ( -2.765 0.345 3.239) 4.272 7.924 ( 2.765 0.345 3.239) 4.272 8.068 ( -2.492 2.615 1.043) 3.759 8.068 ( 2.492 2.615 1.043) 3.759 8.096 ( -3.079 -0.491 -1.179) 3.334 8.096 ( 3.079 -0.491 -1.179) 3.334 8.301 ( -2.632 -0.661 0.896) 2.858 8.301 ( 2.632 -0.661 0.896) 2.858 8.425 ( -3.541 3.524 1.560) 5.233 8.425 ( 3.541 3.524 1.560) 5.233 8.624 ( -3.580 -0.266 -0.639) 3.646 8.624 ( 3.580 -0.266 -0.639) 3.646 8.716 ( -2.165 -1.271 -0.965) 2.690 8.716 ( 2.165 -1.271 -0.965) 2.690 9.034 ( -2.522 -1.305 0.164) 2.844 9.034 ( 2.522 -1.305 0.164) 2.844 9.367 ( -5.482 -3.353 -12.723) 14.254 9.367 ( 5.482 -3.353 -12.723) 14.254 9.687 ( -3.183 -4.241 -1.032) 5.402 9.687 ( 3.183 -4.241 -1.032) 5.402 9.934 ( -2.547 -12.530 1.466) 12.870 9.934 ( 2.547 -12.530 1.466) 12.870 10.299 ( -4.421 -6.348 10.633) 13.149 10.299 ( 4.421 -6.348 10.633) 13.149 10.603 ( -7.121 -8.934 -4.096) 12.137 10.603 ( 7.121 -8.934 -4.096) 12.137 ======================= Grid point 105 (43/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 0.000 4.373 1.602) 4.657 3.241 ( 0.000 1.110 -1.460) 1.834 3.361 ( 0.000 5.026 0.311) 5.036 3.378 ( 0.000 7.852 -0.370) 7.861 3.534 ( 0.000 12.701 5.129) 13.697 3.605 ( 0.000 8.864 -0.916) 8.911 3.649 ( 0.000 9.846 -2.531) 10.166 3.705 ( 0.000 5.139 3.615) 6.283 3.712 ( 0.000 7.394 -3.188) 8.052 3.797 ( 0.000 11.501 -0.059) 11.501 3.804 ( 0.000 3.281 2.595) 4.183 3.915 ( 0.000 6.015 -1.171) 6.128 3.957 ( 0.000 -0.525 1.246) 1.352 3.978 ( 0.000 -4.502 1.225) 4.666 4.038 ( 0.000 -1.909 -0.331) 1.938 4.214 ( 0.000 7.484 -0.188) 7.487 4.217 ( 0.000 5.996 0.169) 5.998 4.278 ( 0.000 6.510 -5.728) 8.671 4.303 ( 0.000 10.969 -1.012) 11.016 4.349 ( 0.000 -1.285 2.570) 2.873 4.436 ( 0.000 6.889 -0.189) 6.892 4.454 ( 0.000 -3.902 -0.336) 3.917 4.618 ( 0.000 -10.107 -0.653) 10.128 4.635 ( 0.000 -10.996 -1.312) 11.074 4.709 ( 0.000 0.162 2.486) 2.491 4.778 ( 0.000 -7.030 1.112) 7.117 4.821 ( 0.000 8.993 0.821) 9.030 4.949 ( 0.000 -5.506 -4.821) 7.319 5.176 ( 0.000 -7.072 0.798) 7.117 5.180 ( 0.000 -7.601 -6.437) 9.960 5.606 ( 0.000 -7.344 6.748) 9.973 5.657 ( 0.000 -7.065 2.262) 7.418 5.884 ( 0.000 -2.864 2.135) 3.572 5.915 ( 0.000 -5.172 -0.650) 5.212 5.968 ( 0.000 -5.056 -0.172) 5.059 6.103 ( 0.000 -10.737 -0.453) 10.747 6.124 ( 0.000 -5.756 -1.822) 6.037 6.129 ( 0.000 -0.029 -2.904) 2.905 6.302 ( 0.000 -3.305 -2.519) 4.155 6.399 ( 0.000 -5.003 -2.492) 5.590 6.650 ( 0.000 25.288 4.826) 25.744 6.766 ( 0.000 16.196 0.302) 16.199 6.973 ( 0.000 6.238 1.033) 6.323 6.976 ( 0.000 0.313 1.449) 1.483 7.022 ( 0.000 1.192 1.145) 1.653 7.101 ( 0.000 2.190 -2.743) 3.510 7.165 ( 0.000 -4.447 2.955) 5.339 7.208 ( 0.000 -2.180 -1.254) 2.514 7.532 ( 0.000 -2.363 0.811) 2.499 7.571 ( 0.000 -0.499 3.921) 3.952 7.636 ( 0.000 5.174 2.466) 5.732 7.662 ( 0.000 1.103 -5.252) 5.367 7.662 ( 0.000 12.670 2.840) 12.985 7.702 ( 0.000 10.863 -0.538) 10.877 7.789 ( 0.000 3.214 0.750) 3.301 7.859 ( 0.000 5.094 -2.747) 5.787 7.886 ( 0.000 1.575 -4.823) 5.073 7.966 ( 0.000 1.499 4.206) 4.465 8.008 ( 0.000 8.693 3.660) 9.432 8.037 ( 0.000 2.101 -6.958) 7.268 8.071 ( 0.000 3.030 -0.665) 3.102 8.122 ( 0.000 0.738 7.263) 7.301 8.155 ( 0.000 2.087 6.830) 7.142 8.229 ( 0.000 2.389 4.444) 5.046 8.279 ( 0.000 8.823 -3.863) 9.631 8.309 ( 0.000 0.573 2.270) 2.342 8.447 ( 0.000 6.457 3.757) 7.470 8.553 ( 0.000 10.169 2.174) 10.399 8.602 ( 0.000 -3.361 -9.445) 10.025 8.674 ( 0.000 -1.320 -1.906) 2.318 8.768 ( 0.000 3.400 -5.114) 6.141 8.861 ( 0.000 -3.219 -5.848) 6.676 9.052 ( 0.000 0.317 -0.537) 0.624 9.094 ( 0.000 -11.312 1.062) 11.362 9.204 ( 0.000 2.948 1.815) 3.462 9.249 ( 0.000 7.317 2.631) 7.775 9.329 ( 0.000 -18.087 -5.591) 18.932 9.446 ( 0.000 -9.890 -12.969) 16.310 9.700 ( 0.000 -7.634 8.506) 11.429 9.878 ( 0.000 -8.487 1.421) 8.605 10.191 ( 0.000 -1.095 1.474) 1.836 10.244 ( 0.000 -4.377 0.606) 4.418 10.298 ( 0.000 -6.165 5.183) 8.054 10.489 ( 0.000 -13.703 -2.154) 13.872 ======================= Grid point 106 (44/72) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 1.385 5.696 1.643) 6.088 3.270 ( 2.067 1.450 -2.153) 3.318 3.333 ( -2.819 7.191 0.506) 7.740 3.369 ( -0.810 5.245 -1.233) 5.449 3.533 ( 1.026 13.650 2.923) 13.997 3.578 ( -1.410 6.802 -0.230) 6.950 3.648 ( -0.194 4.187 1.432) 4.430 3.680 ( -0.358 6.571 1.317) 6.711 3.766 ( -0.023 8.922 -0.658) 8.946 3.784 ( 1.863 10.887 1.704) 11.176 3.807 ( -0.642 5.071 -1.502) 5.327 3.909 ( -0.680 6.212 -1.380) 6.400 3.960 ( 0.353 1.176 1.529) 1.961 3.989 ( 0.937 -3.272 1.250) 3.625 4.030 ( -0.767 -3.008 3.251) 4.495 4.170 ( -3.671 3.699 -0.459) 5.232 4.195 ( -0.916 5.387 -1.152) 5.584 4.249 ( -3.254 3.263 -0.694) 4.660 4.321 ( 2.222 6.381 0.585) 6.782 4.368 ( 1.334 7.803 -0.411) 7.927 4.413 ( -2.306 2.134 1.367) 3.427 4.437 ( -1.176 4.242 0.035) 4.402 4.574 ( 2.304 -4.181 -5.515) 7.295 4.678 ( -0.022 -11.836 -2.265) 12.051 4.708 ( 0.336 -0.542 0.330) 0.718 4.800 ( -1.493 6.249 -0.915) 6.489 4.848 ( 2.912 -8.708 -2.050) 9.409 4.927 ( -1.459 -5.766 -6.322) 8.681 5.175 ( 1.229 -7.793 3.313) 8.556 5.231 ( 2.057 -6.477 -2.342) 7.188 5.515 ( -4.397 -9.792 7.342) 13.004 5.594 ( -4.487 -10.772 2.444) 11.922 6.003 ( 4.531 1.204 1.872) 5.048 6.022 ( 7.509 -3.288 -1.863) 8.407 6.056 ( 8.568 -1.700 -2.217) 9.012 6.156 ( 7.241 -4.222 -0.428) 8.393 6.180 ( 5.553 -1.603 2.529) 6.309 6.282 ( 0.730 -3.863 -2.571) 4.697 6.310 ( 4.490 -4.526 -2.519) 6.855 6.374 ( 2.619 -5.707 -1.981) 6.584 6.724 ( 4.812 16.420 2.902) 17.355 6.757 ( 0.806 14.410 2.472) 14.642 6.886 ( -4.620 4.204 2.263) 6.644 6.923 ( -5.510 2.665 2.099) 6.470 7.028 ( -0.768 1.612 -3.627) 4.043 7.105 ( -0.968 -1.414 -2.049) 2.671 7.144 ( -1.957 -0.071 2.264) 2.994 7.167 ( -5.588 -1.509 0.301) 5.796 7.410 ( -7.291 7.825 0.818) 10.726 7.489 ( -6.035 3.191 -0.642) 6.857 7.516 ( -4.501 7.042 0.564) 8.377 7.587 ( -6.234 3.581 -0.696) 7.223 7.699 ( 5.347 4.980 3.267) 8.004 7.806 ( 2.377 5.933 1.344) 6.532 7.845 ( 4.170 2.207 0.933) 4.809 7.865 ( 0.415 4.038 -1.270) 4.253 7.909 ( 1.736 2.458 -4.320) 5.265 7.963 ( -0.233 1.637 3.372) 3.755 7.994 ( -0.304 8.835 -0.152) 8.841 8.020 ( -0.554 2.662 0.714) 2.811 8.039 ( -1.597 -1.903 -1.698) 3.009 8.095 ( -2.864 0.128 5.508) 6.210 8.189 ( -0.656 5.889 1.305) 6.068 8.196 ( -0.160 4.016 3.511) 5.336 8.271 ( -2.649 -0.903 2.129) 3.517 8.321 ( 0.153 1.229 1.656) 2.067 8.444 ( 0.977 6.321 -1.291) 6.525 8.529 ( 0.298 -2.210 -0.171) 2.236 8.588 ( -3.385 3.194 -4.924) 6.776 8.662 ( 0.757 1.960 -0.047) 2.102 8.741 ( -3.016 1.231 -6.754) 7.498 8.796 ( -3.275 1.767 -3.582) 5.165 9.023 ( -0.628 -0.861 0.970) 1.441 9.071 ( -1.847 -1.734 2.189) 3.348 9.220 ( 1.590 -2.913 -5.929) 6.795 9.308 ( -0.022 -7.503 -12.437) 14.525 9.432 ( 9.988 -6.578 4.094) 12.640 9.521 ( 5.151 -6.292 -3.411) 8.818 9.692 ( -0.540 -7.654 7.533) 10.752 9.835 ( -3.958 -8.690 2.274) 9.816 10.193 ( 0.584 -0.667 2.851) 2.986 10.254 ( -1.173 -4.298 5.946) 7.430 10.322 ( 3.708 -6.390 -1.532) 7.545 10.476 ( -1.456 -12.608 -2.761) 12.989 ======================= Grid point 107 (45/72) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( -3.270 7.648 1.028) 8.381 3.240 ( 3.270 7.648 1.028) 8.381 3.336 ( -2.101 2.250 -2.769) 4.140 3.336 ( 2.101 2.250 -2.769) 4.140 3.564 ( -0.822 10.058 1.475) 10.199 3.564 ( 0.822 10.058 1.475) 10.199 3.654 ( -1.255 5.148 3.956) 6.613 3.654 ( 1.255 5.148 3.956) 6.613 3.776 ( -1.441 9.841 -2.783) 10.327 3.776 ( 1.441 9.841 -2.783) 10.327 3.857 ( -3.803 4.200 0.831) 5.726 3.857 ( 3.803 4.200 0.831) 5.726 3.977 ( -1.254 0.167 2.092) 2.445 3.977 ( 1.254 0.167 2.092) 2.445 4.073 ( -4.251 -0.915 2.200) 4.873 4.073 ( 4.251 -0.915 2.200) 4.873 4.199 ( -1.200 5.901 -1.896) 6.314 4.199 ( 1.200 5.901 -1.896) 6.314 4.364 ( -1.815 4.597 2.875) 5.718 4.364 ( 1.815 4.597 2.875) 5.718 4.405 ( -1.655 7.501 -1.349) 7.799 4.405 ( 1.655 7.501 -1.349) 7.799 4.651 ( -2.825 -10.242 -7.766) 13.160 4.651 ( 2.825 -10.242 -7.766) 13.160 4.740 ( -2.910 4.654 0.732) 5.537 4.740 ( 2.910 4.654 0.732) 5.538 4.894 ( -1.600 -7.839 -5.956) 9.974 4.894 ( 1.600 -7.839 -5.956) 9.974 5.222 ( -2.432 -7.116 3.226) 8.182 5.222 ( 2.432 -7.116 3.226) 8.182 5.503 ( -3.002 -11.654 5.190) 13.105 5.503 ( 3.002 -11.654 5.190) 13.105 6.081 ( -2.480 1.548 -1.402) 3.243 6.081 ( 2.480 1.548 -1.402) 3.243 6.187 ( -3.717 -0.270 -2.108) 4.281 6.187 ( 3.717 -0.270 -2.108) 4.281 6.320 ( -1.167 -4.400 0.813) 4.624 6.320 ( 1.167 -4.400 0.813) 4.624 6.418 ( -3.888 -2.373 -0.418) 4.574 6.418 ( 3.888 -2.373 -0.418) 4.574 6.755 ( -2.854 5.940 3.820) 7.617 6.755 ( 2.854 5.940 3.820) 7.617 6.897 ( -8.495 -1.127 1.287) 8.666 6.897 ( 8.495 -1.127 1.287) 8.666 6.973 ( -10.032 7.416 0.553) 12.488 6.973 ( 10.032 7.416 0.553) 12.488 7.096 ( -1.422 3.761 -3.830) 5.553 7.096 ( 1.422 3.761 -3.830) 5.553 7.374 ( -2.408 5.454 0.260) 5.968 7.374 ( 2.408 5.454 0.260) 5.968 7.482 ( -2.077 5.764 0.500) 6.148 7.482 ( 2.077 5.764 0.500) 6.148 7.809 ( -2.206 3.536 2.190) 4.708 7.809 ( 2.206 3.536 2.190) 4.708 7.891 ( -2.793 3.833 0.462) 4.765 7.891 ( 2.793 3.833 0.462) 4.765 7.944 ( -3.454 1.745 2.182) 4.443 7.944 ( 3.454 1.745 2.182) 4.443 7.996 ( -0.650 6.935 -0.024) 6.966 7.996 ( 0.650 6.935 -0.024) 6.966 8.047 ( -1.755 -3.569 -0.332) 3.990 8.047 ( 1.755 -3.569 -0.332) 3.990 8.167 ( -2.794 6.317 -0.626) 6.936 8.167 ( 2.794 6.317 -0.626) 6.936 8.270 ( -2.755 -2.848 4.115) 5.713 8.270 ( 2.755 -2.848 4.115) 5.713 8.487 ( -2.558 -4.033 -2.950) 5.614 8.487 ( 2.559 -4.033 -2.950) 5.614 8.629 ( -5.353 5.757 -0.893) 7.911 8.629 ( 5.353 5.757 -0.893) 7.911 8.725 ( -2.886 3.813 -3.777) 6.094 8.725 ( 2.886 3.813 -3.777) 6.094 9.035 ( -1.302 0.459 1.610) 2.121 9.035 ( 1.302 0.459 1.610) 2.121 9.271 ( -2.608 -7.226 -11.249) 13.622 9.271 ( 2.608 -7.226 -11.249) 13.622 9.594 ( -0.805 -3.855 1.721) 4.298 9.594 ( 0.805 -3.855 1.721) 4.298 9.716 ( -5.068 -9.383 5.399) 11.953 9.716 ( 5.068 -9.383 5.399) 11.953 10.218 ( -1.595 -1.462 5.012) 5.460 10.218 ( 1.595 -1.462 5.012) 5.460 10.416 ( -3.946 -9.762 -3.151) 10.991 10.416 ( 3.946 -9.762 -3.151) 10.991 ======================= Grid point 110 (46/72) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 0.000 -1.748 -0.221) 1.761 3.233 ( 0.000 1.748 -0.221) 1.761 3.410 ( 0.000 -1.057 -0.114) 1.063 3.410 ( 0.000 1.057 -0.114) 1.063 3.709 ( 0.000 -5.424 -0.149) 5.426 3.709 ( 0.000 5.424 -0.149) 5.426 3.750 ( 0.000 -0.506 -1.245) 1.344 3.750 ( 0.000 0.506 -1.245) 1.344 3.821 ( 0.000 -9.656 3.718) 10.347 3.821 ( 0.000 9.656 3.718) 10.347 3.934 ( 0.000 -2.260 0.589) 2.336 3.934 ( 0.000 2.260 0.589) 2.336 3.969 ( 0.000 -7.262 5.036) 8.837 3.969 ( 0.000 7.262 5.036) 8.837 4.084 ( 0.000 -14.337 -3.321) 14.716 4.084 ( 0.000 14.337 -3.321) 14.716 4.323 ( 0.000 -6.404 -0.835) 6.459 4.323 ( 0.000 6.404 -0.835) 6.459 4.382 ( 0.000 -1.618 -0.651) 1.744 4.382 ( 0.000 1.618 -0.651) 1.744 4.480 ( 0.000 -5.504 -3.440) 6.490 4.480 ( 0.000 5.504 -3.440) 6.490 4.543 ( 0.000 -0.968 -1.791) 2.035 4.543 ( 0.000 0.968 -1.791) 2.035 4.683 ( 0.000 -0.621 -0.128) 0.634 4.683 ( 0.000 0.621 -0.128) 0.634 4.923 ( 0.000 -0.780 -3.811) 3.890 4.923 ( 0.000 0.780 -3.811) 3.890 5.124 ( 0.000 -1.446 3.283) 3.587 5.124 ( 0.000 1.446 3.283) 3.587 5.492 ( 0.000 -1.729 4.699) 5.007 5.492 ( 0.000 1.729 4.699) 5.007 5.886 ( 0.000 -1.557 -0.424) 1.614 5.886 ( 0.000 1.557 -0.424) 1.614 5.931 ( 0.000 -5.623 -0.580) 5.653 5.931 ( 0.000 5.623 -0.580) 5.653 6.100 ( 0.000 -1.711 0.120) 1.715 6.100 ( 0.000 1.711 0.120) 1.715 6.306 ( 0.000 -3.377 -4.447) 5.584 6.306 ( 0.000 3.377 -4.447) 5.584 6.932 ( 0.000 -0.218 -0.881) 0.908 6.932 ( 0.000 0.218 -0.881) 0.908 7.036 ( 0.000 -0.968 2.457) 2.641 7.036 ( 0.000 0.968 2.457) 2.641 7.083 ( 0.000 -0.243 2.442) 2.454 7.083 ( 0.000 0.243 2.442) 2.454 7.100 ( 0.000 -7.056 4.556) 8.399 7.100 ( 0.000 7.056 4.556) 8.399 7.546 ( 0.000 -2.356 -0.095) 2.358 7.546 ( 0.000 2.356 -0.095) 2.358 7.669 ( 0.000 -0.182 -4.360) 4.364 7.669 ( 0.000 0.182 -4.360) 4.364 7.803 ( 0.000 -0.884 -0.629) 1.085 7.803 ( 0.000 0.884 -0.629) 1.085 7.865 ( 0.000 -5.118 0.494) 5.142 7.865 ( 0.000 5.118 0.494) 5.142 7.940 ( 0.000 -2.831 -0.078) 2.832 7.940 ( 0.000 2.831 -0.078) 2.832 8.069 ( 0.000 -2.492 3.806) 4.549 8.069 ( 0.000 2.492 3.806) 4.549 8.158 ( 0.000 -0.844 2.938) 3.056 8.158 ( 0.000 0.844 2.938) 3.056 8.201 ( 0.000 -5.094 7.630) 9.175 8.201 ( 0.000 5.094 7.630) 9.175 8.401 ( 0.000 -6.652 -7.396) 9.948 8.401 ( 0.000 6.652 -7.396) 9.948 8.454 ( 0.000 -0.357 -2.700) 2.724 8.454 ( 0.000 0.357 -2.700) 2.724 8.706 ( 0.000 -7.993 -6.321) 10.191 8.706 ( 0.000 7.993 -6.321) 10.191 8.889 ( 0.000 -3.558 1.237) 3.767 8.889 ( 0.000 3.558 1.237) 3.767 8.956 ( 0.000 -9.710 0.640) 9.731 8.956 ( 0.000 9.710 0.640) 9.731 9.159 ( 0.000 -8.225 -5.897) 10.121 9.159 ( 0.000 8.225 -5.897) 10.121 9.338 ( 0.000 -0.490 -2.105) 2.162 9.338 ( 0.000 0.490 -2.105) 2.162 9.700 ( 0.000 -7.718 8.472) 11.461 9.700 ( 0.000 7.718 8.472) 11.461 10.198 ( 0.000 -1.959 -0.056) 1.959 10.198 ( 0.000 1.959 -0.056) 1.959 10.282 ( 0.000 -6.396 -0.352) 6.406 10.282 ( 0.000 6.396 -0.352) 6.406 ======================= Grid point 112 (47/72) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 2.456 -2.010 -0.521) 3.216 3.262 ( 2.456 2.010 -0.521) 3.216 3.395 ( -1.794 -1.115 -0.153) 2.118 3.395 ( -1.794 1.115 -0.153) 2.118 3.670 ( -1.243 -1.350 1.886) 2.632 3.670 ( -1.243 1.350 1.886) 2.632 3.764 ( 0.414 -8.984 2.021) 9.218 3.764 ( 0.414 8.984 2.021) 9.218 3.828 ( -0.796 -5.873 0.812) 5.982 3.828 ( -0.796 5.873 0.812) 5.982 3.928 ( -0.336 -0.784 2.381) 2.529 3.928 ( -0.336 0.784 2.381) 2.529 3.964 ( 1.005 -2.579 1.364) 3.086 3.964 ( 1.005 2.579 1.364) 3.086 4.062 ( -2.245 -10.761 -2.680) 11.315 4.062 ( -2.245 10.761 -2.680) 11.315 4.325 ( 0.379 -6.251 -1.825) 6.523 4.325 ( 0.379 6.251 -1.825) 6.523 4.370 ( -0.983 -5.192 -1.507) 5.495 4.370 ( -0.983 5.192 -1.507) 5.495 4.498 ( 1.115 -5.315 -3.108) 6.257 4.498 ( 1.115 5.315 -3.108) 6.257 4.538 ( -0.598 -1.968 -2.634) 3.342 4.538 ( -0.598 1.968 -2.634) 3.342 4.719 ( 3.153 -2.232 -0.632) 3.915 4.719 ( 3.153 2.232 -0.632) 3.915 4.888 ( -2.945 -1.731 -2.997) 4.544 4.888 ( -2.945 1.731 -2.997) 4.544 5.162 ( 3.099 -4.609 4.559) 7.185 5.162 ( 3.099 4.609 4.559) 7.185 5.384 ( -6.698 -4.560 4.135) 9.097 5.384 ( -6.698 4.560 4.135) 9.097 6.003 ( 7.507 -1.038 -0.656) 7.607 6.003 ( 7.507 1.038 -0.656) 7.607 6.071 ( 8.352 -3.259 2.721) 9.369 6.071 ( 8.352 3.259 2.721) 9.369 6.188 ( 8.591 -3.338 -2.551) 9.563 6.188 ( 8.591 3.338 -2.551) 9.563 6.287 ( -0.931 -2.941 -4.048) 5.090 6.287 ( -0.931 2.941 -4.048) 5.090 6.874 ( -4.192 -0.853 1.992) 4.719 6.874 ( -4.192 0.853 1.992) 4.719 6.991 ( -5.345 -3.925 1.784) 6.867 6.991 ( -5.345 3.925 1.784) 6.867 7.067 ( 0.725 -8.223 1.802) 8.449 7.067 ( 0.725 8.223 1.802) 8.449 7.128 ( 0.640 -4.278 2.322) 4.910 7.128 ( 0.640 4.278 2.322) 4.910 7.528 ( -4.108 -2.302 -1.936) 5.091 7.528 ( -4.108 2.302 -1.936) 5.091 7.566 ( -3.779 -1.660 -1.165) 4.289 7.566 ( -3.779 1.660 -1.165) 4.289 7.829 ( 1.949 -4.149 -0.877) 4.667 7.829 ( 1.949 4.149 -0.877) 4.667 7.893 ( 1.280 -3.038 1.255) 3.528 7.893 ( 1.280 3.038 1.255) 3.528 7.950 ( 0.568 -1.519 -0.575) 1.721 7.950 ( 0.568 1.519 -0.575) 1.721 8.037 ( -1.913 -1.733 1.846) 3.174 8.037 ( -1.913 1.733 1.846) 3.174 8.144 ( -1.427 -3.854 3.899) 5.665 8.144 ( -1.427 3.854 3.899) 5.665 8.180 ( -0.636 -3.559 5.564) 6.636 8.180 ( -0.636 3.559 5.564) 6.636 8.369 ( -3.268 -7.276 -1.876) 8.194 8.369 ( -3.268 7.276 -1.876) 8.194 8.411 ( -4.185 -7.171 -3.975) 9.205 8.411 ( -4.185 7.171 -3.975) 9.205 8.689 ( 1.255 -6.637 -7.456) 10.061 8.689 ( 1.255 6.637 -7.456) 10.061 8.848 ( -3.106 -2.632 -3.741) 5.529 8.848 ( -3.106 2.632 -3.741) 5.529 9.010 ( 3.991 -8.630 1.102) 9.572 9.010 ( 3.991 8.630 1.102) 9.572 9.148 ( -1.193 -6.465 -3.237) 7.328 9.148 ( -1.193 6.465 -3.237) 7.328 9.442 ( 7.322 -3.169 0.071) 7.979 9.442 ( 7.322 3.169 0.071) 7.979 9.674 ( -2.411 -6.038 7.374) 9.831 9.674 ( -2.411 6.038 7.374) 9.831 10.219 ( 1.731 -3.382 -0.090) 3.801 10.219 ( 1.731 3.382 -0.090) 3.801 10.279 ( -0.390 -6.582 -0.527) 6.614 10.279 ( -0.390 6.582 -0.527) 6.614 ======================= Grid point 114 (48/72) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( -3.288 -2.268 -0.785) 4.071 3.330 ( 0.408 -1.576 -0.785) 1.807 3.330 ( -0.408 1.576 -0.785) 1.807 3.330 ( 3.288 2.268 -0.785) 4.071 3.701 ( -3.519 -3.109 5.027) 6.879 3.701 ( 3.084 -2.991 5.027) 6.613 3.701 ( -3.084 2.991 5.027) 6.613 3.701 ( 3.519 3.109 5.027) 6.879 3.882 ( -3.638 -2.229 -0.715) 4.326 3.882 ( 3.585 -2.207 -0.715) 4.270 3.882 ( -3.585 2.207 -0.715) 4.270 3.882 ( 3.638 2.229 -0.715) 4.326 4.006 ( -2.348 -5.039 -0.699) 5.603 4.006 ( 2.324 -5.036 -0.699) 5.590 4.006 ( -2.324 5.036 -0.699) 5.590 4.006 ( 2.348 5.039 -0.699) 5.603 4.344 ( -1.166 -6.901 -2.327) 7.375 4.344 ( 1.143 -6.900 -2.327) 7.371 4.344 ( -1.143 6.900 -2.327) 7.371 4.344 ( 1.166 6.901 -2.327) 7.375 4.520 ( -0.903 -4.497 -3.283) 5.641 4.520 ( 0.893 -4.497 -3.283) 5.639 4.520 ( -0.893 4.497 -3.283) 5.639 4.520 ( 0.903 4.497 -3.283) 5.641 4.805 ( -4.071 -2.698 -1.464) 5.098 4.805 ( 1.015 -1.843 -1.464) 2.563 4.805 ( -1.015 1.843 -1.464) 2.563 4.805 ( 4.071 2.698 -1.464) 5.098 5.253 ( -3.566 -10.850 4.907) 12.430 5.253 ( 1.946 -10.746 4.907) 11.973 5.253 ( -1.946 10.746 4.907) 11.973 5.253 ( 3.566 10.850 4.907) 12.430 6.127 ( -2.489 -3.347 -0.594) 4.213 6.127 ( -0.128 -3.107 -0.594) 3.166 6.127 ( 0.128 3.107 -0.594) 3.166 6.127 ( 2.489 3.347 -0.594) 4.213 6.327 ( -1.527 -4.027 -1.577) 4.586 6.327 ( 1.524 -4.027 -1.577) 4.585 6.327 ( -1.524 4.027 -1.577) 4.585 6.327 ( 1.527 4.027 -1.577) 4.586 6.846 ( -4.381 -3.757 3.132) 6.566 6.846 ( 3.468 -3.510 3.132) 5.845 6.846 ( -3.468 3.510 3.132) 5.845 6.846 ( 4.381 3.757 3.132) 6.566 7.106 ( -2.129 -4.298 -0.157) 4.799 7.106 ( 1.914 -4.273 -0.157) 4.684 7.106 ( -1.914 4.273 -0.157) 4.684 7.106 ( 2.129 4.298 -0.157) 4.799 7.489 ( -2.027 -4.345 -0.721) 4.848 7.489 ( 1.531 -4.294 -0.721) 4.615 7.489 ( -1.531 4.294 -0.721) 4.615 7.489 ( 2.027 4.345 -0.721) 4.848 7.892 ( -1.609 -3.674 1.282) 4.211 7.892 ( 1.329 -3.646 1.282) 4.087 7.892 ( -1.329 3.646 1.282) 4.087 7.892 ( 1.609 3.675 1.282) 4.211 7.983 ( -2.515 -1.918 -0.089) 3.164 7.983 ( -1.247 -1.577 -0.089) 2.012 7.983 ( 1.247 1.577 -0.089) 2.012 7.983 ( 2.515 1.918 -0.089) 3.164 8.151 ( -2.201 -7.683 1.878) 8.210 8.151 ( 2.063 -7.674 1.878) 8.165 8.151 ( -2.063 7.674 1.878) 8.165 8.151 ( 2.201 7.683 1.878) 8.210 8.327 ( -1.204 -8.661 0.371) 8.752 8.327 ( 1.193 -8.661 0.371) 8.750 8.327 ( -1.193 8.661 0.371) 8.750 8.327 ( 1.204 8.661 0.371) 8.752 8.766 ( -3.993 -3.131 -7.427) 8.995 8.766 ( 1.396 -2.511 -7.427) 7.964 8.766 ( -1.396 2.511 -7.427) 7.964 8.766 ( 3.993 3.131 -7.427) 8.995 9.097 ( -2.898 -8.185 -0.534) 8.700 9.097 ( 2.321 -8.139 -0.534) 8.481 9.097 ( -2.321 8.139 -0.534) 8.481 9.097 ( 2.898 8.185 -0.534) 8.700 9.589 ( -4.542 -3.213 4.289) 7.025 9.589 ( -1.437 -2.384 4.289) 5.113 9.589 ( 1.437 2.384 4.289) 5.113 9.589 ( 4.542 3.213 4.289) 7.025 10.259 ( -1.523 -5.680 -0.438) 5.897 10.259 ( 1.520 -5.680 -0.438) 5.896 10.259 ( -1.520 5.680 -0.438) 5.896 10.259 ( 1.523 5.680 -0.438) 5.897 ======================= Grid point 150 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 0.000 -29.727) 29.727 1.193 ( 0.000 0.000 29.727) 29.727 1.424 ( 0.000 0.000 -34.895) 34.895 1.424 ( 0.000 0.000 34.895) 34.895 2.387 ( 0.000 0.000 -49.803) 49.803 2.387 ( 0.000 0.000 49.803) 49.803 2.508 ( 0.000 0.000 -11.795) 11.795 2.508 ( 0.000 0.000 11.795) 11.795 2.684 ( 0.000 0.000 -20.775) 20.775 2.684 ( 0.000 0.000 20.775) 20.775 2.902 ( 0.000 0.000 -7.970) 7.970 2.902 ( 0.000 0.000 7.970) 7.970 3.174 ( 0.000 0.000 -0.877) 0.877 3.174 ( 0.000 0.000 0.877) 0.877 3.202 ( 0.000 0.000 -6.480) 6.480 3.202 ( 0.000 0.000 6.480) 6.480 3.374 ( 0.000 0.000 -2.547) 2.547 3.374 ( 0.000 0.000 2.547) 2.547 3.563 ( 0.000 0.000 -0.394) 0.394 3.563 ( 0.000 0.000 0.394) 0.394 3.871 ( 0.000 0.000 -1.630) 1.630 3.871 ( 0.000 0.000 1.630) 1.630 4.017 ( 0.000 0.000 -3.271) 3.271 4.017 ( 0.000 0.000 3.271) 3.271 4.325 ( 0.000 0.000 -0.667) 0.667 4.325 ( 0.000 0.000 0.667) 0.667 4.509 ( 0.000 0.000 -8.873) 8.873 4.509 ( 0.000 0.000 8.873) 8.873 4.797 ( 0.000 0.000 -6.898) 6.898 4.797 ( 0.000 0.000 6.898) 6.898 5.387 ( 0.000 0.000 -0.443) 0.443 5.387 ( 0.000 0.000 0.443) 0.443 5.599 ( 0.000 0.000 -5.858) 5.858 5.599 ( 0.000 0.000 5.858) 5.858 6.028 ( 0.000 0.000 -1.766) 1.766 6.028 ( 0.000 0.000 1.766) 1.766 6.248 ( 0.000 0.000 -2.910) 2.910 6.248 ( 0.000 0.000 2.910) 2.910 6.358 ( 0.000 0.000 -7.584) 7.584 6.358 ( 0.000 0.000 7.584) 7.584 6.469 ( 0.000 0.000 -0.665) 0.665 6.469 ( 0.000 0.000 0.665) 0.665 6.604 ( 0.000 0.000 -0.215) 0.215 6.604 ( 0.000 0.000 0.215) 0.215 6.745 ( 0.000 0.000 -0.917) 0.917 6.745 ( 0.000 0.000 0.917) 0.917 6.833 ( 0.000 0.000 -2.626) 2.626 6.833 ( 0.000 0.000 2.626) 2.626 6.901 ( 0.000 0.000 -10.018) 10.018 6.901 ( 0.000 0.000 10.018) 10.018 6.963 ( 0.000 0.000 -0.894) 0.894 6.963 ( 0.000 0.000 0.894) 0.894 7.139 ( 0.000 0.000 -2.378) 2.378 7.139 ( 0.000 0.000 2.378) 2.378 7.145 ( 0.000 0.000 -2.677) 2.677 7.145 ( 0.000 0.000 2.677) 2.677 7.528 ( 0.000 0.000 -0.315) 0.315 7.528 ( 0.000 0.000 0.315) 0.315 7.560 ( 0.000 0.000 -10.114) 10.114 7.560 ( 0.000 0.000 10.114) 10.114 7.613 ( 0.000 0.000 -6.241) 6.241 7.613 ( 0.000 0.000 6.241) 6.241 7.641 ( 0.000 0.000 -0.380) 0.380 7.641 ( 0.000 0.000 0.380) 0.380 7.998 ( 0.000 0.000 -3.289) 3.289 7.998 ( 0.000 0.000 3.289) 3.289 8.331 ( 0.000 0.000 -4.720) 4.720 8.331 ( 0.000 0.000 4.720) 4.720 8.630 ( 0.000 0.000 -0.470) 0.470 8.630 ( 0.000 0.000 0.470) 0.470 9.003 ( 0.000 0.000 -8.815) 8.815 9.003 ( 0.000 0.000 8.815) 8.815 9.604 ( 0.000 0.000 -4.269) 4.269 9.604 ( 0.000 0.000 4.269) 4.269 9.839 ( 0.000 0.000 -9.345) 9.345 9.839 ( 0.000 0.000 9.345) 9.345 10.433 ( 0.000 0.000 -4.339) 4.339 10.433 ( 0.000 0.000 4.339) 4.339 10.644 ( 0.000 0.000 -13.966) 13.966 10.644 ( 0.000 0.000 13.966) 13.966 10.953 ( 0.000 0.000 -9.001) 9.001 10.953 ( 0.000 0.000 9.001) 9.001 12.075 ( 0.000 0.000 -11.803) 11.803 12.075 ( 0.000 0.000 11.803) 11.803 ======================= Grid point 152 (50/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 16.428 0.000 -19.589) 25.566 1.382 ( 16.428 0.000 19.589) 25.566 1.576 ( 12.650 0.000 -29.741) 32.320 1.576 ( 12.650 0.000 29.741) 32.320 2.339 ( -13.560 0.000 -14.411) 19.788 2.339 ( -13.560 0.000 14.411) 19.788 2.388 ( -19.708 0.000 -12.132) 23.143 2.388 ( -19.708 0.000 12.132) 23.143 2.705 ( 20.075 0.000 -44.541) 48.856 2.705 ( 20.075 0.000 44.541) 48.856 2.852 ( 1.451 0.000 -9.293) 9.406 2.852 ( 1.451 0.000 9.293) 9.406 3.207 ( 0.308 0.000 -5.242) 5.251 3.207 ( 0.308 0.000 5.242) 5.251 3.255 ( 2.621 0.000 -7.702) 8.136 3.255 ( 2.621 0.000 7.702) 8.136 3.420 ( 2.930 0.000 -2.433) 3.809 3.420 ( 2.930 0.000 2.433) 3.809 3.651 ( 3.666 0.000 -11.128) 11.717 3.651 ( 3.666 0.000 11.128) 11.717 3.986 ( 8.133 0.000 -9.485) 12.494 3.986 ( 8.133 0.000 9.485) 12.494 4.053 ( 3.064 0.000 -2.305) 3.834 4.053 ( 3.064 0.000 2.305) 3.834 4.289 ( -2.969 0.000 -0.728) 3.057 4.289 ( -2.969 0.000 0.728) 3.057 4.459 ( -5.127 0.000 -7.798) 9.333 4.459 ( -5.127 0.000 7.798) 9.333 4.727 ( -6.164 0.000 -5.420) 8.208 4.727 ( -6.164 0.000 5.420) 8.208 4.968 ( -22.311 0.000 -6.645) 23.280 4.968 ( -22.311 0.000 6.645) 23.280 5.713 ( 3.426 0.000 -9.518) 10.116 5.713 ( 3.426 0.000 9.518) 10.116 5.972 ( -8.849 0.000 -4.258) 9.820 5.972 ( -8.849 0.000 4.258) 9.820 6.146 ( 3.182 0.000 -6.183) 6.954 6.146 ( 3.182 0.000 6.183) 6.954 6.489 ( 1.590 0.000 -0.431) 1.647 6.489 ( 1.590 0.000 0.431) 1.647 6.516 ( -0.688 0.000 -13.077) 13.095 6.516 ( -0.688 0.000 13.077) 13.095 6.606 ( 0.051 0.000 -0.315) 0.319 6.606 ( 0.051 0.000 0.315) 0.319 6.741 ( -0.230 0.000 -1.043) 1.068 6.741 ( -0.230 0.000 1.043) 1.068 6.784 ( 3.123 0.000 -3.435) 4.642 6.784 ( 3.123 0.000 3.435) 4.642 6.790 ( -2.721 0.000 -2.115) 3.446 6.790 ( -2.721 0.000 2.115) 3.446 7.007 ( 3.056 0.000 -1.426) 3.373 7.007 ( 3.056 0.000 1.426) 3.373 7.127 ( -1.626 0.000 -2.499) 2.981 7.127 ( -1.626 0.000 2.499) 2.981 7.187 ( -0.853 0.000 -2.782) 2.909 7.187 ( -0.853 0.000 2.782) 2.909 7.531 ( 0.197 0.000 -0.241) 0.311 7.531 ( 0.197 0.000 0.241) 0.311 7.579 ( 0.931 0.000 -3.343) 3.470 7.579 ( 0.931 0.000 3.343) 3.470 7.639 ( -0.112 0.000 -0.282) 0.303 7.639 ( -0.112 0.000 0.282) 0.303 7.794 ( 2.553 0.000 -5.381) 5.956 7.794 ( 2.553 0.000 5.381) 5.956 8.117 ( 19.511 0.000 -10.277) 22.052 8.117 ( 19.511 0.000 10.277) 22.052 8.391 ( 4.237 0.000 -4.570) 6.232 8.391 ( 4.237 0.000 4.570) 6.232 8.735 ( 5.893 0.000 -4.439) 7.378 8.735 ( 5.893 0.000 4.439) 7.378 9.022 ( 2.449 0.000 -4.293) 4.942 9.022 ( 2.449 0.000 4.293) 4.942 9.460 ( -12.992 0.000 -4.991) 13.918 9.460 ( -12.992 0.000 4.991) 13.918 9.653 ( -11.342 0.000 -3.069) 11.750 9.653 ( -11.342 0.000 3.069) 11.750 10.432 ( -0.350 0.000 -1.083) 1.139 10.432 ( -0.350 0.000 1.083) 1.139 10.615 ( -2.880 0.000 -12.555) 12.881 10.615 ( -2.880 0.000 12.555) 12.881 11.116 ( 12.986 0.000 -8.166) 15.340 11.116 ( 12.986 0.000 8.166) 15.340 11.853 ( -16.349 0.000 -2.561) 16.548 11.853 ( -16.349 0.000 2.561) 16.548 ======================= Grid point 154 (51/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.000 0.000 0.000) 0.000 1.768 ( -0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 -0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.063 ( -0.000 0.000 -0.000) 0.000 2.063 ( -0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 3.143 ( -0.000 0.000 -0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 -0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 -0.000) 0.000 3.292 ( -0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 -0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 -0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 -0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 -0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 -0.000) 0.000 5.783 ( -0.000 0.000 0.000) 0.000 5.814 ( -0.000 0.000 -0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 -0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 -0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 -0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 -0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 7.067 ( -0.000 0.000 -0.000) 0.000 7.067 ( -0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 -0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 -0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 8.443 ( 0.000 0.000 0.000) 0.000 8.443 ( 0.000 0.000 0.000) 0.000 8.529 ( 0.000 0.000 0.000) 0.000 8.529 ( 0.000 0.000 0.000) 0.000 8.754 ( 0.000 0.000 -0.000) 0.000 8.754 ( -0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 11.387 ( -0.000 0.000 0.000) 0.000 11.387 ( 0.000 0.000 0.000) 0.000 11.542 ( 0.000 0.000 0.000) 0.000 11.542 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 160 (52/72) ======================= q-point: ( 0.00 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 14.692 -25.424) 29.363 1.342 ( 0.000 14.692 25.424) 29.363 1.623 ( 0.000 16.520 -31.793) 35.828 1.623 ( 0.000 16.520 31.793) 35.828 2.530 ( 0.000 8.201 -6.384) 10.393 2.530 ( 0.000 8.201 6.384) 10.393 2.685 ( 0.000 11.127 -3.890) 11.787 2.685 ( 0.000 11.127 3.890) 11.787 2.732 ( 0.000 17.781 -20.980) 27.502 2.732 ( 0.000 17.781 20.980) 27.502 2.991 ( 0.000 8.810 -12.047) 14.924 2.991 ( 0.000 8.810 12.047) 14.924 3.184 ( 0.000 3.108 -1.750) 3.567 3.184 ( 0.000 3.108 1.750) 3.567 3.309 ( 0.000 8.679 -6.066) 10.589 3.309 ( 0.000 8.679 6.066) 10.589 3.579 ( 0.000 16.474 -0.897) 16.498 3.579 ( 0.000 16.474 0.897) 16.498 3.702 ( 0.000 15.746 -0.394) 15.751 3.702 ( 0.000 15.746 0.394) 15.751 3.918 ( 0.000 5.599 -0.881) 5.668 3.918 ( 0.000 5.599 0.881) 5.668 4.075 ( 0.000 5.542 -2.194) 5.961 4.075 ( 0.000 5.542 2.194) 5.961 4.348 ( 0.000 2.028 -2.585) 3.285 4.348 ( 0.000 2.028 2.585) 3.285 4.528 ( 0.000 2.812 -10.079) 10.464 4.528 ( 0.000 2.812 10.079) 10.464 4.758 ( 0.000 -3.249 -7.264) 7.958 4.758 ( 0.000 -3.249 7.264) 7.958 5.355 ( 0.000 -1.860 -0.210) 1.871 5.355 ( 0.000 -1.860 0.210) 1.871 5.595 ( 0.000 -0.139 -6.248) 6.249 5.595 ( 0.000 -0.139 6.248) 6.249 5.988 ( 0.000 -4.106 -2.432) 4.772 5.988 ( 0.000 -4.106 2.432) 4.772 6.054 ( 0.000 -11.444 -7.437) 13.649 6.054 ( 0.000 -11.444 7.437) 13.649 6.267 ( 0.000 -6.452 -5.125) 8.240 6.267 ( 0.000 -6.452 5.125) 8.240 6.572 ( 0.000 8.792 -2.133) 9.047 6.572 ( 0.000 8.792 2.133) 9.047 6.680 ( 0.000 3.725 -2.977) 4.768 6.680 ( 0.000 3.725 2.977) 4.768 6.733 ( 0.000 -2.923 -0.223) 2.932 6.733 ( 0.000 -2.923 0.223) 2.932 6.876 ( 0.000 0.019 -3.244) 3.244 6.876 ( 0.000 0.019 3.244) 3.244 6.999 ( 0.000 13.425 -4.967) 14.314 6.999 ( 0.000 13.425 4.967) 14.314 7.138 ( 0.000 19.050 -2.092) 19.165 7.138 ( 0.000 19.050 2.092) 19.165 7.147 ( 0.000 1.729 -3.516) 3.919 7.147 ( 0.000 1.729 3.516) 3.919 7.344 ( 0.000 9.286 -4.718) 10.416 7.344 ( 0.000 9.286 4.718) 10.416 7.446 ( 0.000 -0.671 -5.390) 5.431 7.446 ( 0.000 -0.671 5.390) 5.431 7.647 ( 0.000 7.879 -2.536) 8.277 7.647 ( 0.000 7.879 2.536) 8.277 7.805 ( 0.000 10.312 -6.359) 12.115 7.805 ( 0.000 10.312 6.359) 12.115 7.832 ( 0.000 17.633 -7.775) 19.272 7.832 ( 0.000 17.633 7.775) 19.272 8.042 ( 0.000 5.981 -0.499) 6.002 8.042 ( 0.000 5.981 0.499) 6.002 8.306 ( 0.000 -2.332 -4.794) 5.331 8.306 ( 0.000 -2.332 4.794) 5.331 8.621 ( 0.000 -1.280 -0.164) 1.291 8.621 ( 0.000 -1.280 0.164) 1.291 8.962 ( 0.000 -3.886 -9.229) 10.014 8.962 ( 0.000 -3.886 9.229) 10.014 9.572 ( 0.000 -3.200 -4.748) 5.725 9.572 ( 0.000 -3.200 4.748) 5.725 9.771 ( 0.000 -7.430 -7.860) 10.816 9.771 ( 0.000 -7.430 7.860) 10.816 10.370 ( 0.000 -7.223 -4.709) 8.622 10.370 ( 0.000 -7.223 4.709) 8.622 10.576 ( 0.000 -5.381 -9.994) 11.351 10.576 ( 0.000 -5.381 9.994) 11.351 10.880 ( 0.000 -7.277 -9.113) 11.662 10.880 ( 0.000 -7.277 9.113) 11.662 11.866 ( 0.000 -18.656 -6.454) 19.741 11.866 ( 0.000 -18.656 6.454) 19.741 ======================= Grid point 162 (53/72) ======================= q-point: ( 0.25 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 14.928 13.183 -17.009) 26.191 1.514 ( 14.928 13.183 17.009) 26.191 1.770 ( 12.119 16.137 -28.194) 34.672 1.770 ( 12.119 16.137 28.194) 34.672 2.415 ( -14.016 5.905 -14.458) 20.985 2.415 ( -14.016 5.905 14.458) 20.985 2.448 ( -15.582 7.933 -6.675) 18.716 2.448 ( -15.582 7.933 6.675) 18.716 2.864 ( 3.211 9.973 -9.890) 14.407 2.864 ( 3.211 9.973 9.890) 14.407 3.003 ( 12.570 21.497 -34.599) 42.629 3.003 ( 12.570 21.497 34.599) 42.629 3.273 ( 1.906 5.667 -4.101) 7.250 3.273 ( 1.906 5.667 4.101) 7.250 3.343 ( 5.213 8.431 -3.029) 10.365 3.343 ( 5.213 8.431 3.029) 10.365 3.616 ( 1.927 15.671 -2.867) 16.048 3.616 ( 1.927 15.671 2.867) 16.048 3.754 ( 1.980 12.678 -9.393) 15.902 3.754 ( 1.980 12.678 9.393) 15.902 4.002 ( 5.121 4.051 -7.724) 10.114 4.002 ( 5.121 4.051 7.724) 10.114 4.106 ( 3.494 4.477 -2.841) 6.350 4.106 ( 3.494 4.477 2.841) 6.350 4.319 ( -2.358 2.637 -1.734) 3.940 4.319 ( -2.358 2.637 1.734) 3.940 4.480 ( -4.360 2.787 -7.106) 8.791 4.480 ( -4.360 2.787 7.106) 8.791 4.714 ( -3.876 -0.924 -5.781) 7.021 4.714 ( -3.876 -0.924 5.781) 7.021 4.963 ( -22.987 0.674 -8.639) 24.566 4.963 ( -22.987 0.674 8.639) 24.566 5.671 ( 2.096 -3.298 -8.071) 8.968 5.671 ( 2.096 -3.298 8.071) 8.968 5.888 ( -8.069 -7.189 -5.644) 12.192 5.888 ( -8.069 -7.189 5.644) 12.192 6.073 ( 5.334 -4.373 -5.006) 8.523 6.073 ( 5.334 -4.373 5.006) 8.523 6.369 ( -0.646 -8.625 -6.140) 10.607 6.369 ( -0.646 -8.625 6.140) 10.607 6.581 ( 2.389 4.706 -2.245) 5.735 6.581 ( 2.389 4.706 2.245) 5.735 6.641 ( -0.243 -1.930 -2.157) 2.904 6.641 ( -0.243 -1.930 2.157) 2.904 6.713 ( 0.886 6.973 -1.737) 7.240 6.713 ( 0.886 6.973 1.737) 7.240 6.887 ( -1.610 0.494 -5.178) 5.445 6.887 ( -1.610 0.494 5.178) 5.445 6.988 ( -2.937 10.405 -5.568) 12.161 6.988 ( -2.937 10.405 5.568) 12.161 7.061 ( -2.166 14.735 -1.577) 14.977 7.061 ( -2.166 14.735 1.577) 14.977 7.180 ( 4.542 7.497 -4.447) 9.829 7.180 ( 4.542 7.497 4.447) 9.829 7.332 ( 0.461 9.409 -4.099) 10.273 7.332 ( 0.461 9.409 4.099) 10.273 7.590 ( 4.522 3.470 -3.298) 6.585 7.590 ( 4.522 3.470 3.298) 6.585 7.695 ( 1.841 6.615 -0.649) 6.897 7.695 ( 1.841 6.615 0.649) 6.897 7.781 ( -4.486 17.446 -1.875) 18.111 7.781 ( -4.486 17.446 1.875) 18.111 7.841 ( -0.488 4.423 -6.378) 7.777 7.841 ( -0.488 4.423 6.378) 7.777 8.180 ( 17.994 6.100 -9.850) 21.402 8.180 ( 17.994 6.100 9.850) 21.402 8.384 ( 5.437 -0.457 -4.806) 7.271 8.384 ( 5.437 -0.457 4.806) 7.271 8.707 ( 4.508 -3.272 -3.665) 6.668 8.707 ( 4.508 -3.272 3.665) 6.668 8.984 ( 3.034 -3.658 -5.504) 7.272 8.984 ( 3.034 -3.658 5.504) 7.272 9.445 ( -12.205 -1.365 -3.725) 12.833 9.445 ( -12.205 -1.365 3.725) 12.833 9.604 ( -10.267 -5.272 -3.067) 11.942 9.604 ( -10.267 -5.272 3.067) 11.942 10.346 ( -1.652 -9.123 -2.686) 9.652 10.346 ( -1.652 -9.123 2.686) 9.652 10.565 ( -1.829 -4.098 -10.346) 11.277 10.565 ( -1.829 -4.098 10.346) 11.277 11.021 ( 11.609 -9.306 -8.270) 17.023 11.021 ( 11.609 -9.306 8.270) 17.023 11.686 ( -13.751 -15.425 -0.643) 20.675 11.686 ( -13.751 -15.425 0.643) 20.675 ======================= Grid point 164 (54/72) ======================= q-point: (-0.50 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -0.000 11.111 -0.000) 11.111 1.873 ( -0.000 11.111 0.000) 11.111 2.005 ( 0.000 5.996 -0.000) 5.996 2.005 ( 0.000 5.996 0.000) 5.996 2.066 ( 0.000 19.078 -0.000) 19.078 2.066 ( 0.000 19.078 0.000) 19.078 2.174 ( 0.000 9.173 -0.000) 9.173 2.174 ( -0.000 9.173 0.000) 9.173 2.866 ( 0.000 4.256 -0.000) 4.256 2.866 ( 0.000 4.256 0.000) 4.256 3.215 ( 0.000 8.643 -0.000) 8.643 3.215 ( 0.000 8.643 0.000) 8.643 3.391 ( 0.000 14.813 0.000) 14.813 3.391 ( 0.000 14.813 0.000) 14.813 3.446 ( 0.000 14.980 -0.000) 14.980 3.446 ( 0.000 14.980 0.000) 14.980 3.656 ( 0.000 7.263 -0.000) 7.263 3.656 ( 0.000 7.263 -0.000) 7.263 3.657 ( -0.000 18.195 0.000) 18.195 3.657 ( -0.000 18.195 0.000) 18.195 4.109 ( 0.000 3.326 -0.000) 3.326 4.109 ( -0.000 3.326 0.000) 3.326 4.133 ( 0.000 3.272 -0.000) 3.272 4.133 ( 0.000 3.272 0.000) 3.272 4.300 ( 0.000 4.545 -0.000) 4.545 4.300 ( 0.000 4.545 0.000) 4.545 4.372 ( 0.000 3.739 0.000) 3.739 4.372 ( 0.000 3.739 0.000) 3.739 4.617 ( 0.000 -0.349 -0.000) 0.349 4.617 ( 0.000 -0.349 0.000) 0.349 4.711 ( 0.000 0.242 0.000) 0.242 4.711 ( 0.000 0.242 0.000) 0.242 5.704 ( 0.000 -6.527 -0.000) 6.527 5.704 ( -0.000 -6.527 0.000) 6.527 5.776 ( 0.000 -3.288 -0.000) 3.288 5.776 ( 0.000 -3.288 0.000) 3.288 6.167 ( 0.000 -3.659 0.000) 3.659 6.167 ( 0.000 -3.659 0.000) 3.659 6.292 ( 0.000 -8.797 -0.000) 8.797 6.292 ( 0.000 -8.797 0.000) 8.797 6.612 ( 0.000 9.085 0.000) 9.085 6.612 ( 0.000 9.085 0.000) 9.085 6.673 ( 0.000 -3.791 -0.000) 3.791 6.673 ( 0.000 -3.791 0.000) 3.791 6.773 ( 0.000 2.790 -0.000) 2.790 6.773 ( -0.000 2.790 0.000) 2.790 6.811 ( 0.000 0.173 -0.000) 0.173 6.811 ( 0.000 0.173 0.000) 0.173 6.960 ( 0.000 13.441 -0.000) 13.441 6.960 ( 0.000 13.441 0.000) 13.441 7.031 ( 0.000 7.042 0.000) 7.042 7.031 ( 0.000 7.042 0.000) 7.042 7.269 ( 0.000 11.883 -0.000) 11.883 7.269 ( 0.000 11.883 0.000) 11.883 7.336 ( 0.000 12.570 0.000) 12.570 7.336 ( 0.000 12.570 0.000) 12.570 7.607 ( 0.000 2.940 0.000) 2.940 7.607 ( 0.000 2.940 0.000) 2.940 7.707 ( 0.000 7.607 -0.000) 7.607 7.707 ( 0.000 7.607 0.000) 7.607 7.732 ( 0.000 15.333 0.000) 15.333 7.732 ( 0.000 15.333 0.000) 15.333 7.823 ( 0.000 4.590 0.000) 4.590 7.823 ( 0.000 4.590 0.000) 4.590 8.444 ( 0.000 0.239 0.000) 0.239 8.444 ( 0.000 0.239 0.000) 0.239 8.558 ( 0.000 1.741 -0.000) 1.741 8.558 ( 0.000 1.741 0.000) 1.741 8.716 ( 0.000 -4.263 -0.000) 4.263 8.716 ( -0.000 -4.263 0.000) 4.263 9.018 ( 0.000 -1.084 0.000) 1.084 9.018 ( 0.000 -1.084 0.000) 1.084 9.267 ( 0.000 -3.251 0.000) 3.251 9.267 ( 0.000 -3.251 0.000) 3.251 9.444 ( 0.000 -2.133 0.000) 2.133 9.444 ( 0.000 -2.133 0.000) 2.133 10.322 ( 0.000 -10.472 0.000) 10.472 10.322 ( 0.000 -10.472 0.000) 10.472 10.535 ( 0.000 -3.146 0.000) 3.146 10.535 ( 0.000 -3.146 0.000) 3.146 11.265 ( 0.000 -11.907 0.000) 11.907 11.265 ( 0.000 -11.907 0.000) 11.907 11.417 ( 0.000 -11.914 0.000) 11.914 11.417 ( 0.000 -11.914 0.000) 11.914 ======================= Grid point 170 (55/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.000 22.806 -17.361) 28.662 1.715 ( 0.000 22.806 17.361) 28.662 1.981 ( 0.000 20.575 -21.806) 29.981 1.981 ( 0.000 20.575 21.806) 29.981 2.682 ( 0.000 8.675 -9.455) 12.831 2.682 ( 0.000 8.675 9.455) 12.831 2.836 ( 0.000 9.434 -4.872) 10.618 2.836 ( 0.000 9.434 4.872) 10.618 3.094 ( 0.000 7.948 -5.498) 9.664 3.094 ( 0.000 7.948 5.498) 9.664 3.212 ( 0.000 9.637 -2.575) 9.975 3.212 ( 0.000 9.637 2.575) 9.975 3.484 ( 0.000 10.105 -2.794) 10.485 3.484 ( 0.000 10.105 2.794) 10.485 3.565 ( 0.000 39.509 -28.974) 48.994 3.565 ( 0.000 39.509 28.974) 48.994 3.856 ( 0.000 9.924 -1.312) 10.010 3.856 ( 0.000 9.924 1.312) 10.010 4.064 ( 0.000 14.746 -0.105) 14.746 4.064 ( 0.000 14.746 0.105) 14.746 4.107 ( 0.000 12.479 -2.794) 12.788 4.107 ( 0.000 12.479 2.794) 12.788 4.237 ( 0.000 11.853 -1.022) 11.897 4.237 ( 0.000 11.853 1.022) 11.897 4.430 ( 0.000 9.375 -4.691) 10.483 4.430 ( 0.000 9.375 4.691) 10.483 4.632 ( 0.000 2.997 -6.259) 6.940 4.632 ( 0.000 2.997 6.259) 6.940 4.750 ( 0.000 10.122 -1.392) 10.217 4.750 ( 0.000 10.122 1.392) 10.217 5.356 ( 0.000 2.213 -4.897) 5.374 5.356 ( 0.000 2.213 4.897) 5.374 5.610 ( 0.000 2.245 -7.388) 7.722 5.610 ( 0.000 2.245 7.388) 7.722 5.850 ( 0.000 -7.335 -7.313) 10.358 5.850 ( 0.000 -7.335 7.313) 10.358 5.942 ( 0.000 -4.143 -1.748) 4.497 5.942 ( 0.000 -4.143 1.748) 4.497 6.130 ( 0.000 -6.192 -5.579) 8.335 6.130 ( 0.000 -6.192 5.579) 8.335 6.619 ( 0.000 -3.885 -4.804) 6.178 6.619 ( 0.000 -3.885 4.804) 6.178 6.728 ( 0.000 0.662 -1.950) 2.059 6.728 ( 0.000 0.662 1.950) 2.059 6.793 ( 0.000 8.435 -1.714) 8.608 6.793 ( 0.000 8.435 1.714) 8.608 6.972 ( 0.000 9.823 -1.218) 9.898 6.972 ( 0.000 9.823 1.218) 9.898 7.139 ( 0.000 0.875 -5.488) 5.557 7.139 ( 0.000 0.875 5.488) 5.557 7.293 ( 0.000 13.789 -5.026) 14.676 7.293 ( 0.000 13.789 5.026) 14.676 7.448 ( 0.000 5.982 -1.622) 6.198 7.448 ( 0.000 5.982 1.622) 6.198 7.457 ( 0.000 1.195 -3.017) 3.245 7.457 ( 0.000 1.195 3.017) 3.245 7.582 ( 0.000 20.933 -2.926) 21.136 7.582 ( 0.000 20.933 2.926) 21.136 7.820 ( 0.000 4.536 -3.522) 5.743 7.820 ( 0.000 4.536 3.522) 5.743 7.990 ( 0.000 11.005 -7.576) 13.361 7.990 ( 0.000 11.005 7.576) 13.361 8.113 ( 0.000 10.990 -7.089) 13.078 8.113 ( 0.000 10.990 7.089) 13.078 8.182 ( 0.000 1.497 -2.566) 2.971 8.182 ( 0.000 1.497 2.566) 2.971 8.293 ( 0.000 4.828 -3.966) 6.248 8.293 ( 0.000 4.828 3.966) 6.248 8.553 ( 0.000 -6.382 -1.036) 6.466 8.553 ( 0.000 -6.382 1.036) 6.466 8.890 ( 0.000 -2.170 -8.983) 9.242 8.890 ( 0.000 -2.170 8.983) 9.242 9.467 ( 0.000 -10.436 -6.186) 12.132 9.467 ( 0.000 -10.436 6.186) 12.132 9.585 ( 0.000 -7.390 -4.637) 8.725 9.585 ( 0.000 -7.390 4.637) 8.725 10.125 ( 0.000 -17.287 -0.898) 17.310 10.125 ( 0.000 -17.287 0.898) 17.310 10.505 ( 0.000 -2.223 -1.940) 2.950 10.505 ( 0.000 -2.223 1.940) 2.950 10.691 ( 0.000 -11.645 -8.316) 14.310 10.691 ( 0.000 -11.645 8.316) 14.310 11.478 ( 0.000 -19.415 -3.451) 19.719 11.478 ( 0.000 -19.415 3.451) 19.719 ======================= Grid point 172 (56/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 12.083 21.155 -12.228) 27.259 1.857 ( 12.083 21.155 12.228) 27.259 2.100 ( 9.877 17.969 -21.212) 29.503 2.100 ( 9.877 17.969 21.212) 29.503 2.565 ( -12.044 9.894 -7.836) 17.446 2.565 ( -12.044 9.894 7.836) 17.446 2.660 ( -10.311 12.860 -11.066) 19.854 2.660 ( -10.311 12.860 11.066) 19.854 3.046 ( -3.485 9.320 -3.487) 10.544 3.046 ( -3.485 9.320 3.487) 10.544 3.393 ( 9.419 7.628 -2.137) 12.307 3.393 ( 9.419 7.628 2.137) 12.307 3.452 ( 0.298 9.470 -4.776) 10.610 3.452 ( 0.298 9.470 4.776) 10.610 3.690 ( 10.640 35.508 -27.562) 46.192 3.690 ( 10.640 35.508 27.562) 46.192 3.822 ( -2.482 5.508 -3.701) 7.085 3.822 ( -2.482 5.508 3.701) 7.085 4.123 ( 2.021 18.397 -4.327) 19.006 4.123 ( 2.021 18.397 4.327) 19.006 4.193 ( 5.361 10.413 -8.712) 14.597 4.193 ( 5.361 10.413 8.712) 14.597 4.243 ( 2.922 13.681 -4.441) 14.677 4.243 ( 2.922 13.681 4.441) 14.677 4.403 ( -2.123 8.359 -2.458) 8.968 4.403 ( -2.123 8.359 2.458) 8.968 4.567 ( -4.771 4.123 -5.852) 8.603 4.567 ( -4.771 4.123 5.852) 8.603 4.759 ( 0.079 10.459 -2.876) 10.848 4.759 ( 0.079 10.459 2.876) 10.848 5.044 ( -20.799 8.343 -11.842) 25.347 5.044 ( -20.799 8.343 11.842) 25.347 5.619 ( -2.089 -1.908 -3.716) 4.670 5.619 ( -2.089 -1.908 3.716) 4.670 5.756 ( -3.867 -5.422 -3.263) 7.416 5.756 ( -3.867 -5.422 3.263) 7.416 6.011 ( 5.346 -2.989 -3.342) 6.977 6.011 ( 5.346 -2.989 3.342) 6.977 6.214 ( 1.115 -7.173 -5.097) 8.869 6.214 ( 1.115 -7.173 5.097) 8.869 6.497 ( -4.434 -5.232 -2.035) 7.153 6.497 ( -4.434 -5.232 2.035) 7.153 6.750 ( 0.558 -3.060 -3.359) 4.578 6.750 ( 0.558 -3.060 3.359) 4.578 6.806 ( 1.252 11.251 -2.588) 11.613 6.806 ( 1.252 11.251 2.588) 11.613 6.987 ( -0.030 11.150 -1.156) 11.210 6.987 ( -0.030 11.150 1.156) 11.210 7.179 ( 1.341 5.062 -4.120) 6.663 7.179 ( 1.341 5.062 4.120) 6.663 7.291 ( -1.514 10.091 -1.659) 10.338 7.291 ( -1.514 10.091 1.659) 10.338 7.377 ( 1.211 10.403 -1.147) 10.536 7.377 ( 1.211 10.403 1.147) 10.536 7.533 ( 1.949 9.088 -6.410) 11.291 7.533 ( 1.949 9.088 6.410) 11.291 7.688 ( 6.021 9.019 -3.358) 11.352 7.688 ( 6.021 9.019 3.358) 11.352 7.807 ( -0.542 3.204 -3.219) 4.575 7.807 ( -0.542 3.204 3.219) 4.575 8.020 ( 1.286 13.781 -3.287) 14.226 8.020 ( 1.286 13.781 3.287) 14.226 8.058 ( -3.873 8.587 -3.636) 10.097 8.058 ( -3.873 8.587 3.636) 10.097 8.276 ( 9.004 2.165 -6.752) 11.461 8.276 ( 9.004 2.165 6.752) 11.461 8.402 ( 8.360 2.164 -4.186) 9.597 8.402 ( 8.360 2.164 4.186) 9.597 8.589 ( 1.359 -8.591 -1.873) 8.898 8.589 ( 1.359 -8.591 1.873) 8.898 8.901 ( 1.448 -4.285 -8.418) 9.557 8.901 ( 1.448 -4.285 8.418) 9.557 9.409 ( -6.735 -5.568 -4.855) 9.996 9.409 ( -6.735 -5.568 4.855) 9.996 9.466 ( -6.809 -4.803 -2.227) 8.625 9.466 ( -6.809 -4.803 2.227) 8.625 10.086 ( -2.840 -16.849 -5.823) 18.051 10.086 ( -2.840 -16.849 5.823) 18.051 10.502 ( -1.183 -2.193 -5.781) 6.295 10.502 ( -1.183 -2.193 5.781) 6.295 10.789 ( 8.801 -13.811 -7.459) 17.996 10.789 ( 8.801 -13.811 7.459) 17.996 11.349 ( -10.369 -17.576 -0.463) 20.412 11.349 ( -10.369 -17.576 0.463) 20.412 ======================= Grid point 174 (57/72) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -0.000 18.432 -0.000) 18.432 2.169 ( -0.000 18.432 0.000) 18.432 2.201 ( 0.000 13.973 -0.000) 13.973 2.201 ( 0.000 13.973 0.000) 13.973 2.367 ( 0.000 10.808 -0.000) 10.808 2.367 ( 0.000 10.808 0.000) 10.808 2.449 ( -0.000 19.275 -0.000) 19.275 2.449 ( -0.000 19.275 0.000) 19.275 2.998 ( 0.000 9.113 -0.000) 9.113 2.998 ( 0.000 9.113 0.000) 9.113 3.406 ( 0.000 8.973 0.000) 8.973 3.406 ( 0.000 8.973 0.000) 8.973 3.624 ( 0.000 7.669 -0.000) 7.669 3.624 ( 0.000 7.669 0.000) 7.669 3.695 ( 0.000 6.363 -0.000) 6.363 3.695 ( -0.000 6.363 0.000) 6.363 3.956 ( 0.000 21.156 -0.000) 21.156 3.956 ( 0.000 21.156 0.000) 21.156 4.087 ( 0.000 24.573 -0.000) 24.573 4.087 ( 0.000 24.573 0.000) 24.573 4.282 ( -0.000 11.117 -0.000) 11.117 4.282 ( -0.000 11.117 0.000) 11.117 4.283 ( 0.000 9.783 -0.000) 9.783 4.283 ( 0.000 9.783 0.000) 9.783 4.392 ( 0.000 10.604 -0.000) 10.604 4.392 ( 0.000 10.604 0.000) 10.604 4.510 ( 0.000 11.971 -0.000) 11.971 4.510 ( 0.000 11.971 0.000) 11.971 4.672 ( 0.000 6.787 -0.000) 6.787 4.672 ( 0.000 6.787 0.000) 6.787 4.792 ( 0.000 11.421 0.000) 11.421 4.792 ( 0.000 11.421 0.000) 11.421 5.579 ( 0.000 -6.003 0.000) 6.003 5.579 ( 0.000 -6.003 0.000) 6.003 5.721 ( 0.000 -1.710 0.000) 1.710 5.721 ( 0.000 -1.710 0.000) 1.710 6.133 ( -0.000 0.297 -0.000) 0.297 6.133 ( -0.000 0.297 0.000) 0.297 6.133 ( -0.000 -8.299 -0.000) 8.299 6.133 ( 0.000 -8.299 0.000) 8.299 6.477 ( 0.000 -10.071 0.000) 10.071 6.477 ( 0.000 -10.071 0.000) 10.071 6.760 ( 0.000 -3.236 0.000) 3.236 6.760 ( 0.000 -3.236 0.000) 3.236 6.825 ( 0.000 12.011 0.000) 12.011 6.825 ( 0.000 12.011 0.000) 12.011 6.980 ( 0.000 12.401 -0.000) 12.401 6.980 ( 0.000 12.401 0.000) 12.401 7.207 ( -0.000 9.359 -0.000) 9.359 7.207 ( -0.000 9.359 0.000) 9.359 7.219 ( 0.000 8.836 -0.000) 8.836 7.219 ( 0.000 8.836 0.000) 8.836 7.485 ( 0.000 10.784 -0.000) 10.784 7.485 ( -0.000 10.784 0.000) 10.784 7.506 ( 0.000 5.786 -0.000) 5.786 7.506 ( 0.000 5.786 0.000) 5.786 7.735 ( 0.000 10.793 -0.000) 10.793 7.735 ( 0.000 10.793 0.000) 10.793 7.831 ( 0.000 2.795 -0.000) 2.795 7.831 ( 0.000 2.795 0.000) 2.795 7.992 ( 0.000 9.217 -0.000) 9.217 7.992 ( 0.000 9.217 0.000) 9.217 8.036 ( 0.000 16.905 -0.000) 16.905 8.036 ( 0.000 16.905 0.000) 16.905 8.440 ( 0.000 -3.351 -0.000) 3.351 8.440 ( 0.000 -3.351 0.000) 3.351 8.532 ( 0.000 -5.004 -0.000) 5.004 8.532 ( 0.000 -5.004 0.000) 5.004 8.590 ( 0.000 -6.141 -0.000) 6.141 8.590 ( 0.000 -6.141 0.000) 6.141 8.923 ( 0.000 -9.291 0.000) 9.291 8.923 ( 0.000 -9.291 0.000) 9.291 9.277 ( 0.000 4.415 -0.000) 4.415 9.277 ( 0.000 4.415 0.000) 4.415 9.388 ( 0.000 -3.628 0.000) 3.628 9.388 ( 0.000 -3.628 0.000) 3.628 10.044 ( 0.000 -16.991 0.000) 16.991 10.044 ( 0.000 -16.991 0.000) 16.991 10.480 ( 0.000 -2.104 0.000) 2.104 10.480 ( 0.000 -2.104 0.000) 2.104 10.976 ( 0.000 -16.531 0.000) 16.531 10.976 ( 0.000 -16.531 0.000) 16.531 11.144 ( -0.000 -14.840 0.000) 14.840 11.144 ( 0.000 -14.840 0.000) 14.840 ======================= Grid point 180 (58/72) ======================= q-point: ( 0.00 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 0.000 25.082 -10.157) 27.061 2.184 ( 0.000 25.082 10.157) 27.061 2.412 ( 0.000 23.637 -8.950) 25.275 2.412 ( 0.000 23.637 8.950) 25.275 2.856 ( 0.000 8.639 -1.385) 8.749 2.856 ( 0.000 8.639 1.385) 8.749 3.051 ( 0.000 12.734 -6.309) 14.211 3.051 ( 0.000 12.734 6.309) 14.211 3.253 ( 0.000 9.862 -5.473) 11.279 3.253 ( 0.000 9.862 5.473) 11.279 3.377 ( 0.000 8.402 -2.664) 8.814 3.377 ( 0.000 8.402 2.664) 8.814 3.652 ( 0.000 8.118 -2.428) 8.473 3.652 ( 0.000 8.118 2.428) 8.473 3.926 ( 0.000 -0.505 -0.045) 0.507 3.926 ( 0.000 -0.505 0.045) 0.507 4.154 ( 0.000 3.223 -2.214) 3.910 4.154 ( 0.000 3.223 2.214) 3.910 4.277 ( 0.000 13.507 -2.688) 13.772 4.277 ( 0.000 13.507 2.688) 13.772 4.389 ( 0.000 10.189 -2.382) 10.464 4.389 ( 0.000 10.189 2.382) 10.464 4.519 ( 0.000 28.394 -11.256) 30.543 4.519 ( 0.000 28.394 11.256) 30.543 4.601 ( 0.000 -2.330 -1.251) 2.645 4.601 ( 0.000 -2.330 1.251) 2.645 4.737 ( 0.000 20.613 -3.774) 20.956 4.737 ( 0.000 20.613 3.774) 20.956 5.218 ( 0.000 31.543 -2.376) 31.633 5.218 ( 0.000 31.543 2.376) 31.633 5.422 ( 0.000 3.112 -9.300) 9.807 5.422 ( 0.000 3.112 9.300) 9.807 5.666 ( 0.000 -2.639 -3.566) 4.436 5.666 ( 0.000 -2.639 3.566) 4.436 5.748 ( 0.000 1.973 -8.905) 9.121 5.748 ( 0.000 1.973 8.905) 9.121 5.809 ( 0.000 -7.266 -1.715) 7.466 5.809 ( 0.000 -7.266 1.715) 7.466 6.113 ( 0.000 3.935 -3.010) 4.954 6.113 ( 0.000 3.935 3.010) 4.954 6.556 ( 0.000 -2.253 -5.223) 5.689 6.556 ( 0.000 -2.253 5.223) 5.689 6.691 ( 0.000 -2.920 -0.264) 2.932 6.691 ( 0.000 -2.920 0.264) 2.932 6.958 ( 0.000 5.566 -1.275) 5.711 6.958 ( 0.000 5.566 1.275) 5.711 7.111 ( 0.000 3.931 -0.412) 3.953 7.111 ( 0.000 3.931 0.412) 3.953 7.237 ( 0.000 10.060 -0.638) 10.081 7.237 ( 0.000 10.060 0.638) 10.081 7.462 ( 0.000 3.021 -10.190) 10.628 7.462 ( 0.000 3.021 10.190) 10.628 7.542 ( 0.000 4.493 -1.815) 4.846 7.542 ( 0.000 4.493 1.815) 4.846 7.559 ( 0.000 9.397 -0.493) 9.409 7.559 ( 0.000 9.397 0.493) 9.409 7.877 ( 0.000 3.860 -2.635) 4.674 7.877 ( 0.000 3.860 2.635) 4.674 7.929 ( 0.000 11.644 -1.557) 11.747 7.929 ( 0.000 11.644 1.557) 11.747 8.053 ( 0.000 -2.479 -0.309) 2.498 8.053 ( 0.000 -2.479 0.309) 2.498 8.115 ( 0.000 -7.848 -1.044) 7.917 8.115 ( 0.000 -7.848 1.044) 7.917 8.271 ( 0.000 -2.635 -0.348) 2.658 8.271 ( 0.000 -2.635 0.348) 2.658 8.347 ( 0.000 3.183 -6.838) 7.543 8.347 ( 0.000 3.183 6.838) 7.543 8.504 ( 0.000 5.236 -1.695) 5.504 8.504 ( 0.000 5.236 1.695) 5.504 8.883 ( 0.000 -0.260 -1.868) 1.886 8.883 ( 0.000 -0.260 1.868) 1.886 9.201 ( 0.000 -11.974 -7.660) 14.214 9.201 ( 0.000 -11.974 7.660) 14.214 9.540 ( 0.000 -1.121 -3.034) 3.235 9.540 ( 0.000 -1.121 3.034) 3.235 9.779 ( 0.000 -15.707 -2.020) 15.836 9.779 ( 0.000 -15.707 2.020) 15.836 10.431 ( 0.000 -10.280 -7.105) 12.496 10.431 ( 0.000 -10.280 7.105) 12.496 10.472 ( 0.000 -6.276 -0.138) 6.277 10.472 ( 0.000 -6.276 0.138) 6.277 11.154 ( 0.000 -14.137 -6.413) 15.524 11.154 ( 0.000 -14.137 6.413) 15.524 ======================= Grid point 182 (59/72) ======================= q-point: ( 0.25 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 8.897 22.712 -9.289) 26.102 2.288 ( 8.897 22.712 9.289) 26.102 2.478 ( 5.383 21.130 -8.833) 23.526 2.478 ( 5.383 21.130 8.833) 23.526 2.772 ( -7.403 10.865 -3.603) 13.632 2.772 ( -7.403 10.865 3.603) 13.632 2.943 ( -7.648 16.301 -7.260) 19.414 2.943 ( -7.648 16.301 7.260) 19.414 3.226 ( -1.735 9.568 -2.810) 10.122 3.226 ( -1.735 9.568 2.810) 10.122 3.522 ( 10.222 6.323 -5.034) 13.031 3.522 ( 10.222 6.323 5.034) 13.031 3.600 ( -3.789 7.378 -2.583) 8.687 3.600 ( -3.789 7.378 2.583) 8.687 3.879 ( -3.421 1.996 -1.895) 4.391 3.879 ( -3.421 1.996 1.895) 4.391 4.120 ( -0.077 1.759 -0.647) 1.876 4.120 ( -0.077 1.759 0.647) 1.876 4.367 ( -1.727 4.971 -1.344) 5.431 4.367 ( -1.727 4.971 1.344) 5.431 4.426 ( 5.043 11.045 -7.110) 14.071 4.426 ( 5.043 11.045 7.110) 14.071 4.539 ( -3.247 3.873 -3.573) 6.189 4.539 ( -3.247 3.873 3.573) 6.189 4.590 ( 7.943 23.560 -6.584) 25.720 4.590 ( 7.943 23.560 6.584) 25.720 4.786 ( 4.209 24.106 -6.740) 25.382 4.786 ( 4.209 24.106 6.740) 25.382 5.143 ( -7.620 20.221 -1.589) 21.667 5.143 ( -7.620 20.221 1.589) 21.667 5.308 ( -7.564 21.411 -8.667) 24.305 5.308 ( -7.564 21.411 8.667) 24.305 5.565 ( -6.264 -4.129 -3.311) 8.200 5.565 ( -6.264 -4.129 3.311) 8.200 5.735 ( -0.302 4.164 -3.941) 5.742 5.735 ( -0.302 4.164 3.941) 5.742 5.891 ( 4.870 -8.552 -2.116) 10.066 5.891 ( 4.870 -8.552 2.116) 10.066 6.161 ( 1.919 2.139 -3.031) 4.177 6.161 ( 1.919 2.139 3.031) 4.177 6.436 ( -7.404 -0.852 -1.873) 7.685 6.436 ( -7.404 -0.852 1.873) 7.685 6.688 ( 1.170 -2.811 -1.525) 3.405 6.688 ( 1.170 -2.811 1.525) 3.405 6.999 ( 2.639 7.133 -2.285) 7.941 6.999 ( 2.639 7.133 2.285) 7.941 7.183 ( 0.978 5.940 -1.794) 6.282 7.183 ( 0.978 5.940 1.794) 6.282 7.254 ( 3.849 6.450 -3.967) 8.495 7.254 ( 3.849 6.450 3.967) 8.495 7.426 ( -4.137 4.292 -3.186) 6.759 7.426 ( -4.137 4.292 3.186) 6.759 7.558 ( 1.589 6.975 -3.572) 7.995 7.558 ( 1.589 6.975 3.572) 7.995 7.634 ( 6.533 3.997 -4.120) 8.697 7.634 ( 6.533 3.997 4.120) 8.697 7.830 ( -2.331 3.684 -4.254) 6.091 7.830 ( -2.331 3.684 4.254) 6.091 7.936 ( 0.149 7.410 -0.576) 7.434 7.936 ( 0.149 7.410 0.576) 7.434 8.095 ( 0.015 -4.460 -4.161) 6.100 8.095 ( 0.015 -4.460 4.161) 6.100 8.151 ( 4.508 -2.193 -3.108) 5.898 8.151 ( 4.508 -2.193 3.108) 5.898 8.280 ( 0.879 -3.978 -1.186) 4.243 8.280 ( 0.879 -3.978 1.186) 4.243 8.405 ( 3.822 2.527 -4.236) 6.240 8.405 ( 3.822 2.527 4.236) 6.240 8.520 ( 2.098 2.911 -0.819) 3.681 8.520 ( 2.098 2.911 0.819) 3.681 8.831 ( -4.878 -2.984 -8.220) 10.013 8.831 ( -4.878 -2.984 8.220) 10.013 9.213 ( 1.946 -9.530 -9.987) 13.940 9.213 ( 1.946 -9.530 9.987) 13.940 9.463 ( -6.109 -1.267 -4.590) 7.746 9.463 ( -6.109 -1.267 4.590) 7.746 9.775 ( -0.545 -12.053 -6.465) 13.688 9.775 ( -0.545 -12.053 6.465) 13.688 10.433 ( -1.222 -8.465 -1.776) 8.735 10.433 ( -1.222 -8.465 1.776) 8.735 10.542 ( 7.535 -8.443 -1.791) 11.457 10.542 ( 7.535 -8.443 1.791) 11.457 11.051 ( -8.543 -13.033 -4.740) 16.288 11.051 ( -8.543 -13.033 4.740) 16.288 ======================= Grid point 184 (60/72) ======================= q-point: (-0.50 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -0.000 17.471 -0.000) 17.471 2.516 ( 0.000 17.471 -0.000) 17.471 2.535 ( -0.000 18.293 0.000) 18.293 2.535 ( 0.000 18.293 0.000) 18.293 2.606 ( 0.000 14.583 0.000) 14.583 2.606 ( 0.000 14.583 0.000) 14.583 2.819 ( 0.000 19.825 -0.000) 19.825 2.819 ( 0.000 19.825 0.000) 19.825 3.200 ( 0.000 11.276 -0.000) 11.276 3.200 ( 0.000 11.276 0.000) 11.276 3.546 ( 0.000 5.854 -0.000) 5.854 3.546 ( 0.000 5.854 0.000) 5.854 3.748 ( 0.000 1.658 -0.000) 1.658 3.748 ( 0.000 1.658 0.000) 1.658 3.751 ( -0.000 6.930 -0.000) 6.930 3.751 ( -0.000 6.930 0.000) 6.930 4.129 ( 0.000 -1.314 0.000) 1.314 4.129 ( 0.000 -1.314 0.000) 1.314 4.323 ( 0.000 0.324 -0.000) 0.324 4.323 ( 0.000 0.324 0.000) 0.324 4.465 ( 0.000 7.705 0.000) 7.705 4.465 ( 0.000 7.705 0.000) 7.705 4.508 ( 0.000 9.789 -0.000) 9.789 4.508 ( 0.000 9.789 0.000) 9.789 4.788 ( 0.000 18.799 -0.000) 18.799 4.788 ( 0.000 18.799 0.000) 18.799 4.881 ( 0.000 23.506 -0.000) 23.506 4.881 ( 0.000 23.506 0.000) 23.506 4.937 ( 0.000 25.507 -0.000) 25.507 4.937 ( 0.000 25.507 0.000) 25.507 5.198 ( 0.000 26.041 0.000) 26.041 5.198 ( 0.000 26.041 0.000) 26.041 5.490 ( 0.000 -1.041 0.000) 1.041 5.490 ( 0.000 -1.041 0.000) 1.041 5.732 ( 0.000 3.325 0.000) 3.325 5.732 ( 0.000 3.325 0.000) 3.325 5.954 ( 0.000 -9.420 -0.000) 9.420 5.954 ( 0.000 -9.420 0.000) 9.420 6.170 ( 0.000 3.230 -0.000) 3.230 6.170 ( 0.000 3.230 0.000) 3.230 6.349 ( 0.000 -2.518 0.000) 2.518 6.349 ( 0.000 -2.518 0.000) 2.518 6.713 ( 0.000 -1.319 0.000) 1.319 6.713 ( 0.000 -1.319 0.000) 1.319 7.041 ( 0.000 9.054 0.000) 9.054 7.041 ( 0.000 9.054 0.000) 9.054 7.167 ( 0.000 5.173 -0.000) 5.173 7.167 ( 0.000 5.173 0.000) 5.173 7.340 ( -0.000 7.132 -0.000) 7.132 7.340 ( -0.000 7.132 0.000) 7.132 7.342 ( 0.000 4.258 -0.000) 4.258 7.342 ( 0.000 4.258 0.000) 4.258 7.593 ( 0.000 3.564 -0.000) 3.564 7.593 ( 0.000 3.564 0.000) 3.564 7.692 ( 0.000 9.153 -0.000) 9.153 7.692 ( 0.000 9.153 0.000) 9.153 7.841 ( 0.000 -1.685 -0.000) 1.685 7.841 ( 0.000 -1.685 0.000) 1.685 7.935 ( 0.000 6.366 0.000) 6.366 7.935 ( 0.000 6.366 0.000) 6.366 8.068 ( 0.000 -3.088 -0.000) 3.088 8.068 ( 0.000 -3.088 0.000) 3.088 8.240 ( 0.000 -8.419 -0.000) 8.419 8.240 ( 0.000 -8.419 0.000) 8.419 8.276 ( 0.000 1.412 -0.000) 1.412 8.276 ( 0.000 1.412 0.000) 1.412 8.451 ( 0.000 1.882 -0.000) 1.882 8.451 ( 0.000 1.882 0.000) 1.882 8.596 ( 0.000 3.081 -0.000) 3.081 8.596 ( 0.000 3.081 0.000) 3.081 8.720 ( 0.000 -9.419 -0.000) 9.419 8.720 ( 0.000 -9.419 0.000) 9.419 9.310 ( 0.000 -4.000 -0.000) 4.000 9.310 ( 0.000 -4.000 0.000) 4.000 9.314 ( -0.000 -4.037 -0.000) 4.037 9.314 ( -0.000 -4.037 0.000) 4.037 9.765 ( 0.000 -8.503 0.000) 8.503 9.765 ( 0.000 -8.503 0.000) 8.503 10.414 ( 0.000 -7.267 -0.000) 7.267 10.414 ( 0.000 -7.267 0.000) 7.267 10.701 ( 0.000 -9.477 0.000) 9.477 10.701 ( 0.000 -9.477 0.000) 9.477 10.880 ( -0.000 -12.219 0.000) 12.219 10.880 ( 0.000 -12.219 0.000) 12.219 ======================= Grid point 190 (61/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 0.000 24.021 -5.364) 24.612 2.663 ( 0.000 24.021 5.364) 24.612 2.873 ( 0.000 23.629 -0.443) 23.634 2.873 ( 0.000 23.629 0.443) 23.634 3.008 ( 0.000 7.193 -4.091) 8.275 3.008 ( 0.000 7.193 4.091) 8.275 3.302 ( 0.000 11.969 -2.036) 12.141 3.302 ( 0.000 11.969 2.036) 12.141 3.471 ( 0.000 11.919 -5.468) 13.114 3.471 ( 0.000 11.919 5.468) 13.114 3.553 ( 0.000 9.956 -1.322) 10.043 3.553 ( 0.000 9.956 1.322) 10.043 3.792 ( 0.000 5.337 -1.339) 5.502 3.792 ( 0.000 5.337 1.339) 5.502 3.933 ( 0.000 3.982 -5.849) 7.075 3.933 ( 0.000 3.982 5.849) 7.075 4.122 ( 0.000 -3.497 -0.880) 3.606 4.122 ( 0.000 -3.497 0.880) 3.606 4.403 ( 0.000 -0.491 -1.931) 1.992 4.403 ( 0.000 -0.491 1.931) 1.992 4.464 ( 0.000 0.594 -4.261) 4.302 4.464 ( 0.000 0.594 4.261) 4.302 4.577 ( 0.000 1.655 -1.216) 2.054 4.577 ( 0.000 1.655 1.216) 2.054 4.842 ( 0.000 5.114 -2.229) 5.579 4.842 ( 0.000 5.114 2.229) 5.579 5.328 ( 0.000 22.900 -12.083) 25.892 5.328 ( 0.000 22.900 12.083) 25.892 5.385 ( 0.000 -5.051 -1.244) 5.201 5.385 ( 0.000 -5.051 1.244) 5.201 5.471 ( 0.000 -6.568 -6.640) 9.339 5.471 ( 0.000 -6.568 6.640) 9.339 5.742 ( 0.000 17.961 -2.344) 18.113 5.742 ( 0.000 17.961 2.344) 18.113 5.842 ( 0.000 8.555 -4.101) 9.488 5.842 ( 0.000 8.555 4.101) 9.488 5.939 ( 0.000 14.818 -0.028) 14.818 5.939 ( 0.000 14.818 0.028) 14.818 6.223 ( 0.000 7.579 -1.000) 7.644 6.223 ( 0.000 7.579 1.000) 7.644 6.561 ( 0.000 3.234 -3.704) 4.917 6.561 ( 0.000 3.234 3.704) 4.917 6.601 ( 0.000 -6.650 -1.177) 6.753 6.601 ( 0.000 -6.650 1.177) 6.753 7.009 ( 0.000 1.056 -1.412) 1.763 7.009 ( 0.000 1.056 1.412) 1.763 7.184 ( 0.000 4.224 -0.736) 4.288 7.184 ( 0.000 4.224 0.736) 4.288 7.428 ( 0.000 8.057 -2.161) 8.342 7.428 ( 0.000 8.057 2.161) 8.342 7.541 ( 0.000 5.281 -4.031) 6.643 7.541 ( 0.000 5.281 4.031) 6.643 7.627 ( 0.000 1.461 -0.844) 1.687 7.627 ( 0.000 1.461 0.844) 1.687 7.665 ( 0.000 0.943 -1.637) 1.889 7.665 ( 0.000 0.943 1.637) 1.889 7.874 ( 0.000 -6.147 -2.059) 6.483 7.874 ( 0.000 -6.147 2.059) 6.483 7.904 ( 0.000 -6.064 -1.720) 6.303 7.904 ( 0.000 -6.064 1.720) 6.303 8.003 ( 0.000 7.453 -1.611) 7.625 8.003 ( 0.000 7.453 1.611) 7.625 8.119 ( 0.000 -0.785 -4.424) 4.494 8.119 ( 0.000 -0.785 4.424) 4.494 8.209 ( 0.000 1.217 -3.320) 3.536 8.209 ( 0.000 1.217 3.320) 3.536 8.413 ( 0.000 1.831 -8.842) 9.030 8.413 ( 0.000 1.831 8.842) 9.030 8.579 ( 0.000 1.239 -3.254) 3.482 8.579 ( 0.000 1.239 3.254) 3.482 8.837 ( 0.000 -3.137 -3.913) 5.015 8.837 ( 0.000 -3.137 3.913) 5.015 9.103 ( 0.000 0.131 -7.585) 7.586 9.103 ( 0.000 0.131 7.585) 7.586 9.404 ( 0.000 -10.183 -10.196) 14.410 9.404 ( 0.000 -10.183 10.196) 14.410 9.632 ( 0.000 -3.185 -7.860) 8.481 9.632 ( 0.000 -3.185 7.860) 8.481 10.189 ( 0.000 -12.371 -2.345) 12.591 10.189 ( 0.000 -12.371 2.345) 12.591 10.386 ( 0.000 -4.380 -3.541) 5.632 10.386 ( 0.000 -4.380 3.541) 5.632 10.910 ( 0.000 -11.951 -8.772) 14.825 10.910 ( 0.000 -11.951 8.772) 14.825 ======================= Grid point 192 (62/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 4.563 21.241 -6.876) 22.787 2.715 ( 4.563 21.241 6.876) 22.787 2.899 ( 1.813 21.680 -0.473) 21.761 2.899 ( 1.813 21.680 0.473) 21.761 2.972 ( -3.434 9.740 -5.890) 11.890 2.972 ( -3.434 9.740 5.890) 11.890 3.265 ( -2.845 15.915 -2.822) 16.412 3.265 ( -2.845 15.915 2.822) 16.412 3.419 ( -2.110 10.611 -3.469) 11.362 3.419 ( -2.110 10.611 3.469) 11.362 3.632 ( 3.719 4.731 -3.777) 7.105 3.632 ( 3.719 4.731 3.777) 7.105 3.755 ( -0.831 8.750 -3.252) 9.372 3.755 ( -0.831 8.750 3.252) 9.372 3.940 ( -0.281 5.242 -5.409) 7.537 3.940 ( -0.281 5.242 5.409) 7.537 4.097 ( -1.026 -1.612 -2.784) 3.377 4.097 ( -1.026 -1.612 2.784) 3.377 4.364 ( -4.938 -3.119 -3.904) 7.025 4.364 ( -4.938 -3.119 3.904) 7.025 4.490 ( 2.601 -0.233 -10.852) 11.162 4.490 ( 2.601 -0.233 10.852) 11.162 4.612 ( 1.483 3.242 -4.905) 6.064 4.612 ( 1.483 3.242 4.905) 6.064 4.837 ( 2.502 1.597 -7.460) 8.029 4.837 ( 2.502 1.597 7.460) 8.029 5.254 ( -7.190 -2.700 -4.241) 8.774 5.254 ( -7.190 -2.700 4.241) 8.774 5.407 ( 2.102 21.951 -8.686) 23.701 5.407 ( 2.102 21.951 8.686) 23.701 5.490 ( 2.251 -0.169 -4.138) 4.714 5.490 ( 2.251 -0.169 4.138) 4.714 5.765 ( 1.201 13.617 -3.836) 14.198 5.765 ( 1.201 13.617 3.836) 14.198 5.838 ( -0.645 13.772 -5.206) 14.737 5.838 ( -0.645 13.772 5.206) 14.737 5.927 ( -0.436 12.038 -2.382) 12.279 5.927 ( -0.436 12.038 2.382) 12.279 6.258 ( 1.597 8.276 -1.514) 8.564 6.258 ( 1.597 8.276 1.514) 8.564 6.473 ( -5.710 4.173 -1.529) 7.236 6.473 ( -5.710 4.173 1.529) 7.236 6.649 ( 3.846 -0.726 -0.404) 3.934 6.649 ( 3.846 -0.726 0.404) 3.934 7.041 ( 3.036 -2.143 -2.370) 4.407 7.041 ( 3.036 -2.143 2.370) 4.407 7.231 ( 2.145 0.930 -0.936) 2.518 7.231 ( 2.145 0.930 0.936) 2.518 7.393 ( -1.688 5.179 -2.864) 6.154 7.393 ( -1.688 5.179 2.864) 6.154 7.483 ( -5.058 -0.220 -1.859) 5.393 7.483 ( -5.058 -0.220 1.859) 5.393 7.646 ( 3.052 2.199 -1.707) 4.131 7.646 ( 3.052 2.199 1.707) 4.131 7.691 ( 0.765 1.998 -1.757) 2.769 7.691 ( 0.765 1.998 1.757) 2.769 7.816 ( -2.849 -4.070 -1.325) 5.142 7.816 ( -2.849 -4.070 1.325) 5.142 7.960 ( 1.791 -2.564 -0.922) 3.261 7.960 ( 1.791 -2.564 0.922) 3.261 7.998 ( 0.406 3.766 -1.405) 4.040 7.998 ( 0.406 3.766 1.405) 4.040 8.148 ( 2.837 -1.477 -5.179) 6.087 8.148 ( 2.837 -1.477 5.179) 6.087 8.261 ( 1.916 2.595 -0.725) 3.306 8.261 ( 1.916 2.595 0.725) 3.306 8.410 ( 0.562 -1.577 -7.047) 7.243 8.410 ( 0.562 -1.577 7.047) 7.243 8.585 ( 1.111 2.030 -1.092) 2.559 8.585 ( 1.111 2.030 1.092) 2.559 8.790 ( -4.604 -1.344 -3.801) 6.119 8.790 ( -4.604 -1.344 3.801) 6.119 9.100 ( 1.175 -2.860 -8.180) 8.745 9.100 ( 1.175 -2.860 8.180) 8.745 9.346 ( -4.756 -7.659 -9.286) 12.943 9.346 ( -4.756 -7.659 9.286) 12.943 9.676 ( 2.728 -1.776 -5.408) 6.312 9.676 ( 2.728 -1.776 5.408) 6.312 10.190 ( 0.069 -13.337 -1.613) 13.434 10.190 ( 0.069 -13.337 1.613) 13.434 10.449 ( 5.799 -4.222 -5.001) 8.745 10.449 ( 5.799 -4.222 5.001) 8.745 10.830 ( -6.885 -10.633 -8.523) 15.268 10.830 ( -6.885 -10.633 8.523) 15.268 ======================= Grid point 194 (63/72) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 0.000 15.833 -0.000) 15.833 2.837 ( 0.000 15.833 -0.000) 15.833 2.851 ( -0.000 14.454 0.000) 14.454 2.851 ( 0.000 14.454 0.000) 14.454 2.940 ( 0.000 19.006 0.000) 19.006 2.940 ( 0.000 19.006 0.000) 19.006 3.218 ( 0.000 20.722 -0.000) 20.722 3.218 ( 0.000 20.722 0.000) 20.722 3.406 ( 0.000 9.335 -0.000) 9.335 3.406 ( 0.000 9.335 0.000) 9.335 3.639 ( 0.000 3.887 -0.000) 3.887 3.639 ( 0.000 3.887 0.000) 3.887 3.812 ( 0.000 5.588 -0.000) 5.588 3.812 ( 0.000 5.588 0.000) 5.588 3.909 ( 0.000 8.769 0.000) 8.769 3.909 ( 0.000 8.769 0.000) 8.769 4.088 ( 0.000 -0.898 -0.000) 0.898 4.088 ( 0.000 -0.898 0.000) 0.898 4.286 ( 0.000 -2.989 -0.000) 2.989 4.286 ( 0.000 -2.989 0.000) 2.989 4.536 ( 0.000 0.665 0.000) 0.665 4.536 ( 0.000 0.665 0.000) 0.665 4.602 ( 0.000 1.623 -0.000) 1.623 4.602 ( 0.000 1.623 0.000) 1.623 4.933 ( 0.000 -2.580 -0.000) 2.580 4.933 ( 0.000 -2.580 0.000) 2.580 5.117 ( 0.000 -2.494 0.000) 2.494 5.117 ( 0.000 -2.494 0.000) 2.494 5.448 ( 0.000 14.481 -0.000) 14.481 5.448 ( 0.000 14.481 0.000) 14.481 5.517 ( 0.000 13.521 -0.000) 13.521 5.517 ( 0.000 13.521 0.000) 13.521 5.788 ( -0.000 22.114 -0.000) 22.114 5.788 ( -0.000 22.114 0.000) 22.114 5.813 ( 0.000 8.609 -0.000) 8.609 5.813 ( 0.000 8.609 0.000) 8.609 5.924 ( 0.000 8.461 -0.000) 8.461 5.924 ( 0.000 8.461 0.000) 8.461 6.271 ( 0.000 8.810 -0.000) 8.810 6.271 ( 0.000 8.810 0.000) 8.810 6.397 ( 0.000 8.096 0.000) 8.096 6.397 ( 0.000 8.096 0.000) 8.096 6.710 ( 0.000 0.346 -0.000) 0.346 6.710 ( 0.000 0.346 0.000) 0.346 7.109 ( 0.000 -2.569 0.000) 2.569 7.109 ( 0.000 -2.569 0.000) 2.569 7.218 ( 0.000 2.467 0.000) 2.467 7.218 ( 0.000 2.467 0.000) 2.467 7.397 ( -0.000 1.029 -0.000) 1.029 7.397 ( -0.000 1.029 0.000) 1.029 7.406 ( 0.000 -7.928 -0.000) 7.928 7.406 ( 0.000 -7.928 0.000) 7.928 7.663 ( 0.000 4.207 -0.000) 4.207 7.663 ( 0.000 4.207 0.000) 4.207 7.713 ( 0.000 -1.595 -0.000) 1.595 7.713 ( 0.000 -1.595 0.000) 1.595 7.795 ( 0.000 -0.727 -0.000) 0.727 7.795 ( 0.000 -0.727 0.000) 0.727 7.972 ( 0.000 1.814 0.000) 1.814 7.972 ( 0.000 1.814 0.000) 1.814 8.008 ( 0.000 2.024 -0.000) 2.024 8.008 ( 0.000 2.024 0.000) 2.024 8.196 ( 0.000 -5.944 -0.000) 5.944 8.196 ( 0.000 -5.944 0.000) 5.944 8.265 ( 0.000 3.929 -0.000) 3.929 8.265 ( 0.000 3.929 0.000) 3.929 8.432 ( 0.000 -3.706 -0.000) 3.706 8.432 ( 0.000 -3.706 0.000) 3.706 8.632 ( 0.000 0.480 -0.000) 0.480 8.632 ( 0.000 0.480 0.000) 0.480 8.685 ( 0.000 3.017 -0.000) 3.017 8.685 ( -0.000 3.017 0.000) 3.017 9.152 ( 0.000 -8.972 -0.000) 8.972 9.152 ( 0.000 -8.972 0.000) 8.972 9.252 ( 0.000 -2.021 -0.000) 2.021 9.252 ( 0.000 -2.021 0.000) 2.021 9.709 ( 0.000 -0.497 0.000) 0.497 9.709 ( 0.000 -0.497 0.000) 0.497 10.191 ( 0.000 -13.446 0.000) 13.446 10.191 ( 0.000 -13.446 0.000) 13.446 10.599 ( 0.000 -3.966 -0.000) 3.966 10.599 ( 0.000 -3.966 0.000) 3.966 10.667 ( -0.000 -10.138 -0.000) 10.138 10.667 ( 0.000 -10.138 0.000) 10.138 ======================= Grid point 200 (64/72) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 0.000 19.986 -2.489) 20.141 3.094 ( 0.000 19.986 2.489) 20.141 3.131 ( 0.000 5.458 -3.424) 6.443 3.131 ( 0.000 5.458 3.424) 6.443 3.308 ( 0.000 20.934 -5.196) 21.569 3.308 ( 0.000 20.934 5.196) 21.569 3.474 ( 0.000 5.999 -0.883) 6.064 3.474 ( 0.000 5.999 0.883) 6.064 3.668 ( 0.000 7.031 -3.084) 7.677 3.668 ( 0.000 7.031 3.084) 7.677 3.730 ( 0.000 7.729 -1.486) 7.870 3.730 ( 0.000 7.729 1.486) 7.870 3.919 ( 0.000 10.001 -3.818) 10.704 3.919 ( 0.000 10.001 3.818) 10.704 4.047 ( 0.000 -1.650 -1.433) 2.185 4.047 ( 0.000 -1.650 1.433) 2.185 4.099 ( 0.000 9.241 -1.935) 9.441 4.099 ( 0.000 9.241 1.935) 9.441 4.314 ( 0.000 -5.865 -0.275) 5.871 4.314 ( 0.000 -5.865 0.275) 5.871 4.454 ( 0.000 -0.811 -1.167) 1.421 4.454 ( 0.000 -0.811 1.167) 1.421 4.660 ( 0.000 5.779 -0.413) 5.794 4.660 ( 0.000 5.779 0.413) 5.794 4.827 ( 0.000 -5.749 -1.404) 5.918 4.827 ( 0.000 -5.749 1.404) 5.918 5.092 ( 0.000 -17.265 -2.276) 17.414 5.092 ( 0.000 -17.265 2.276) 17.414 5.270 ( 0.000 -6.699 -4.394) 8.011 5.270 ( 0.000 -6.699 4.394) 8.011 5.701 ( 0.000 3.965 -0.257) 3.973 5.701 ( 0.000 3.965 0.257) 3.973 5.966 ( 0.000 4.016 -1.561) 4.309 5.966 ( 0.000 4.016 1.561) 4.309 6.041 ( 0.000 -2.135 -1.264) 2.481 6.041 ( 0.000 -2.135 1.264) 2.481 6.178 ( 0.000 20.399 -7.418) 21.706 6.178 ( 0.000 20.399 7.418) 21.706 6.348 ( 0.000 0.186 -1.655) 1.665 6.348 ( 0.000 0.186 1.655) 1.665 6.450 ( 0.000 -3.947 -0.146) 3.949 6.450 ( 0.000 -3.947 0.146) 3.949 6.753 ( 0.000 15.853 -0.461) 15.860 6.753 ( 0.000 15.853 0.461) 15.860 7.014 ( 0.000 0.043 -1.393) 1.393 7.014 ( 0.000 0.043 1.393) 1.393 7.318 ( 0.000 -2.470 -1.840) 3.080 7.318 ( 0.000 -2.470 1.840) 3.080 7.388 ( 0.000 5.097 -3.212) 6.025 7.388 ( 0.000 5.097 3.212) 6.025 7.614 ( 0.000 2.983 -2.788) 4.084 7.614 ( 0.000 2.983 2.788) 4.084 7.668 ( 0.000 3.790 -2.646) 4.622 7.668 ( 0.000 3.790 2.646) 4.622 7.743 ( 0.000 1.098 -2.248) 2.502 7.743 ( 0.000 1.098 2.248) 2.502 7.794 ( 0.000 2.449 -2.946) 3.831 7.794 ( 0.000 2.449 2.946) 3.831 7.958 ( 0.000 6.860 -4.064) 7.973 7.958 ( 0.000 6.860 4.064) 7.973 8.058 ( 0.000 -0.339 -0.675) 0.755 8.058 ( 0.000 -0.339 0.675) 0.755 8.171 ( 0.000 6.906 -1.802) 7.137 8.171 ( 0.000 6.906 1.802) 7.137 8.244 ( 0.000 1.287 -3.613) 3.835 8.244 ( 0.000 1.287 3.613) 3.835 8.426 ( 0.000 0.846 -6.783) 6.835 8.426 ( 0.000 0.846 6.783) 6.835 8.615 ( 0.000 3.362 -5.084) 6.095 8.615 ( 0.000 3.362 5.084) 6.095 8.768 ( 0.000 -4.844 -6.438) 8.057 8.768 ( 0.000 -4.844 6.438) 8.057 9.139 ( 0.000 3.406 -2.542) 4.250 9.139 ( 0.000 3.406 2.542) 4.250 9.240 ( 0.000 -7.347 -7.642) 10.601 9.240 ( 0.000 -7.347 7.642) 10.601 9.518 ( 0.000 -9.163 -3.956) 9.980 9.518 ( 0.000 -9.163 3.956) 9.980 9.976 ( 0.000 -9.444 -2.438) 9.754 9.976 ( 0.000 -9.444 2.438) 9.754 10.300 ( 0.000 -4.451 -3.602) 5.725 10.300 ( 0.000 -4.451 3.602) 5.725 10.670 ( 0.000 -13.145 -8.017) 15.397 10.670 ( 0.000 -13.145 8.017) 15.397 ======================= Grid point 202 (65/72) ======================= q-point: ( 0.25 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( -0.041 16.883 -3.214) 17.187 3.095 ( -0.041 16.883 3.214) 17.187 3.132 ( -0.120 7.763 -4.314) 8.882 3.132 ( -0.120 7.763 4.314) 8.882 3.298 ( -0.497 18.286 -3.608) 18.645 3.298 ( -0.497 18.286 3.608) 18.645 3.503 ( 2.670 8.992 -1.494) 9.498 3.503 ( 2.670 8.992 1.494) 9.498 3.631 ( -3.648 9.015 -1.989) 9.926 3.631 ( -3.648 9.015 1.989) 9.926 3.719 ( 0.029 6.297 -2.483) 6.769 3.719 ( 0.029 6.297 2.483) 6.769 3.939 ( 1.237 9.499 -3.401) 10.165 3.939 ( 1.237 9.499 3.401) 10.165 4.026 ( -0.918 1.474 -3.827) 4.203 4.026 ( -0.918 1.474 3.827) 4.203 4.142 ( 2.606 7.581 -4.726) 9.306 4.142 ( 2.606 7.581 4.726) 9.306 4.287 ( -3.051 -3.864 -2.462) 5.505 4.287 ( -3.051 -3.864 2.462) 5.505 4.464 ( 1.851 -1.496 -8.389) 8.720 4.464 ( 1.851 -1.496 8.389) 8.720 4.664 ( -2.223 1.614 -5.801) 6.418 4.664 ( -2.223 1.614 5.801) 6.418 4.763 ( -0.722 -6.317 -8.904) 10.941 4.763 ( -0.722 -6.317 8.904) 10.941 5.044 ( -4.257 -13.436 -5.118) 14.995 5.044 ( -4.257 -13.436 5.118) 14.995 5.353 ( 5.246 -7.549 -1.650) 9.339 5.353 ( 5.246 -7.549 1.650) 9.339 5.692 ( -0.859 2.284 -2.345) 3.384 5.692 ( -0.859 2.284 2.345) 3.384 5.995 ( 1.184 4.932 -2.273) 5.558 5.995 ( 1.184 4.932 2.273) 5.558 6.058 ( 2.188 2.101 -1.773) 3.513 6.058 ( 2.188 2.101 1.773) 3.513 6.195 ( 1.590 20.622 -6.086) 21.560 6.195 ( 1.590 20.622 6.086) 21.560 6.397 ( 2.284 -2.558 -3.898) 5.192 6.397 ( 2.284 -2.558 3.898) 5.192 6.543 ( 8.422 4.605 -1.519) 9.718 6.543 ( 8.422 4.605 1.519) 9.718 6.735 ( -1.058 11.071 -0.972) 11.164 6.735 ( -1.058 11.071 0.972) 11.164 6.995 ( -1.671 -0.510 -2.380) 2.952 6.995 ( -1.671 -0.510 2.380) 2.952 7.258 ( -6.315 -2.966 -1.862) 7.221 7.258 ( -6.315 -2.966 1.862) 7.221 7.342 ( -1.520 -0.542 -1.649) 2.308 7.342 ( -1.520 -0.542 1.649) 2.308 7.475 ( -9.179 2.721 -1.574) 9.702 7.475 ( -9.179 2.721 1.574) 9.702 7.712 ( 3.127 5.876 -2.202) 7.011 7.712 ( 3.127 5.876 2.202) 7.011 7.773 ( 2.598 3.504 -3.986) 5.909 7.773 ( 2.598 3.504 3.986) 5.909 7.850 ( 2.592 2.304 -0.937) 3.592 7.850 ( 2.592 2.304 0.937) 3.592 7.942 ( -0.959 4.795 -2.838) 5.653 7.942 ( -0.959 4.795 2.838) 5.653 8.064 ( 0.486 -0.149 -2.047) 2.109 8.064 ( 0.486 -0.149 2.047) 2.109 8.152 ( -1.769 3.428 -4.029) 5.577 8.152 ( -1.769 3.428 4.029) 5.577 8.313 ( 3.057 2.321 -2.024) 4.339 8.313 ( 3.057 2.321 2.024) 4.339 8.394 ( -0.471 1.028 -7.646) 7.729 8.394 ( -0.471 1.028 7.646) 7.729 8.624 ( 0.502 2.575 -3.616) 4.467 8.624 ( 0.502 2.575 3.616) 4.467 8.735 ( -2.825 -5.161 -5.670) 8.171 8.735 ( -2.825 -5.161 5.670) 8.171 9.083 ( -2.948 1.357 -3.987) 5.141 9.083 ( -2.948 1.357 3.987) 5.141 9.226 ( -1.107 -5.578 -6.782) 8.851 9.226 ( -1.107 -5.578 6.782) 8.851 9.607 ( 5.589 -5.818 -3.293) 8.713 9.607 ( 5.589 -5.818 3.293) 8.713 9.960 ( -1.009 -10.115 -2.060) 10.371 9.960 ( -1.009 -10.115 2.060) 10.371 10.355 ( 4.634 -5.394 -5.820) 9.189 10.355 ( 4.634 -5.394 5.820) 9.189 10.617 ( -4.619 -11.674 -8.523) 15.174 10.617 ( -4.619 -11.674 8.523) 15.174 ======================= Grid point 204 (66/72) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 0.000 10.756 -0.000) 10.756 3.095 ( 0.000 10.756 0.000) 10.756 3.125 ( 0.000 13.205 -0.000) 13.205 3.125 ( 0.000 13.205 0.000) 13.205 3.297 ( 0.000 17.225 -0.000) 17.225 3.297 ( 0.000 17.225 0.000) 17.225 3.557 ( 0.000 7.089 -0.000) 7.089 3.557 ( 0.000 7.089 0.000) 7.089 3.571 ( 0.000 13.897 -0.000) 13.897 3.571 ( -0.000 13.897 0.000) 13.897 3.711 ( 0.000 4.948 -0.000) 4.948 3.711 ( 0.000 4.948 0.000) 4.948 3.964 ( -0.000 9.424 -0.000) 9.424 3.964 ( -0.000 9.424 0.000) 9.424 4.011 ( 0.000 1.794 -0.000) 1.794 4.011 ( 0.000 1.794 0.000) 1.794 4.184 ( 0.000 10.243 -0.000) 10.243 4.184 ( 0.000 10.243 0.000) 10.243 4.225 ( 0.000 -3.351 -0.000) 3.351 4.225 ( 0.000 -3.351 0.000) 3.351 4.516 ( 0.000 -2.036 0.000) 2.036 4.516 ( 0.000 -2.036 0.000) 2.036 4.594 ( 0.000 -3.261 -0.000) 3.261 4.594 ( 0.000 -3.261 0.000) 3.261 4.794 ( 0.000 -7.326 -0.000) 7.326 4.794 ( 0.000 -7.326 0.000) 7.326 4.972 ( 0.000 -9.339 -0.000) 9.339 4.972 ( 0.000 -9.339 0.000) 9.339 5.419 ( 0.000 -8.477 0.000) 8.477 5.419 ( 0.000 -8.477 0.000) 8.477 5.679 ( 0.000 0.867 -0.000) 0.867 5.679 ( 0.000 0.867 0.000) 0.867 6.015 ( 0.000 3.883 0.000) 3.883 6.015 ( 0.000 3.883 0.000) 3.883 6.070 ( 0.000 8.465 -0.000) 8.465 6.070 ( 0.000 8.465 0.000) 8.465 6.226 ( 0.000 20.271 -0.000) 20.271 6.226 ( 0.000 20.271 0.000) 20.271 6.465 ( 0.000 1.664 0.000) 1.664 6.465 ( 0.000 1.664 0.000) 1.664 6.624 ( 0.000 12.232 -0.000) 12.232 6.624 ( 0.000 12.232 0.000) 12.232 6.735 ( 0.000 7.783 -0.000) 7.783 6.735 ( 0.000 7.783 0.000) 7.783 7.038 ( 0.000 -2.460 -0.000) 2.460 7.038 ( 0.000 -2.460 0.000) 2.460 7.090 ( -0.000 -16.399 -0.000) 16.399 7.090 ( -0.000 -16.399 0.000) 16.399 7.323 ( 0.000 8.326 0.000) 8.326 7.323 ( 0.000 8.326 0.000) 8.326 7.359 ( -0.000 -2.797 0.000) 2.797 7.359 ( 0.000 -2.797 -0.000) 2.797 7.758 ( 0.000 5.190 0.000) 5.190 7.758 ( 0.000 5.190 0.000) 5.190 7.805 ( -0.000 6.582 -0.000) 6.582 7.805 ( -0.000 6.582 0.000) 6.582 7.871 ( 0.000 7.114 -0.000) 7.114 7.871 ( 0.000 7.114 0.000) 7.114 7.955 ( 0.000 -0.818 -0.000) 0.818 7.955 ( 0.000 -0.818 0.000) 0.818 8.080 ( 0.000 1.325 -0.000) 1.325 8.080 ( 0.000 1.325 0.000) 1.325 8.099 ( -0.000 -2.219 -0.000) 2.219 8.099 ( -0.000 -2.219 0.000) 2.219 8.322 ( 0.000 2.607 -0.000) 2.607 8.322 ( 0.000 2.607 0.000) 2.607 8.424 ( 0.000 1.983 -0.000) 1.983 8.424 ( 0.000 1.983 0.000) 1.983 8.639 ( 0.000 0.998 -0.000) 0.998 8.639 ( 0.000 0.998 0.000) 0.998 8.681 ( 0.000 -4.412 -0.000) 4.412 8.681 ( 0.000 -4.412 0.000) 4.412 9.052 ( 0.000 -0.642 -0.000) 0.642 9.052 ( -0.000 -0.642 0.000) 0.642 9.209 ( 0.000 -3.117 -0.000) 3.117 9.209 ( 0.000 -3.117 0.000) 3.117 9.679 ( 0.000 -3.039 0.000) 3.039 9.679 ( 0.000 -3.039 0.000) 3.039 9.947 ( 0.000 -11.319 0.000) 11.319 9.947 ( 0.000 -11.319 0.000) 11.319 10.479 ( -0.000 -9.346 -0.000) 9.346 10.479 ( 0.000 -9.346 0.000) 9.346 10.492 ( -0.000 -7.289 -0.000) 7.289 10.492 ( -0.000 -7.289 0.000) 7.289 ======================= Grid point 210 (67/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( 0.000 2.454 -1.885) 3.095 3.208 ( 0.000 2.454 1.885) 3.095 3.369 ( 0.000 6.305 -0.484) 6.324 3.369 ( 0.000 6.305 0.484) 6.324 3.606 ( 0.000 9.809 -1.692) 9.954 3.606 ( 0.000 9.809 1.692) 9.954 3.642 ( 0.000 11.359 -4.758) 12.315 3.642 ( 0.000 11.359 4.758) 12.315 3.769 ( 0.000 5.112 -2.827) 5.842 3.769 ( 0.000 5.112 2.827) 5.842 3.866 ( 0.000 7.094 -3.615) 7.962 3.866 ( 0.000 7.094 3.615) 7.962 3.971 ( 0.000 -0.951 -0.258) 0.985 3.971 ( 0.000 -0.951 0.258) 0.985 4.123 ( 0.000 -1.996 -7.551) 7.810 4.123 ( 0.000 -1.996 7.551) 7.810 4.216 ( 0.000 8.402 -0.331) 8.408 4.216 ( 0.000 8.402 0.331) 8.408 4.334 ( 0.000 6.473 -2.509) 6.942 4.334 ( 0.000 6.473 2.509) 6.942 4.455 ( 0.000 1.711 -0.723) 1.858 4.455 ( 0.000 1.711 0.723) 1.858 4.615 ( 0.000 -14.217 -0.477) 14.225 4.615 ( 0.000 -14.217 0.477) 14.225 4.750 ( 0.000 -1.949 -2.518) 3.184 4.750 ( 0.000 -1.949 2.518) 3.184 4.869 ( 0.000 -0.905 -3.679) 3.788 4.869 ( 0.000 -0.905 3.679) 3.788 5.156 ( 0.000 -3.766 -2.040) 4.283 5.156 ( 0.000 -3.766 2.040) 4.283 5.676 ( 0.000 -6.542 -0.953) 6.612 5.676 ( 0.000 -6.542 0.953) 6.612 5.908 ( 0.000 -5.268 -0.166) 5.270 5.908 ( 0.000 -5.268 0.166) 5.270 6.005 ( 0.000 -4.849 -4.843) 6.853 6.005 ( 0.000 -4.849 4.843) 6.853 6.125 ( 0.000 -3.346 -1.441) 3.643 6.125 ( 0.000 -3.346 1.441) 3.643 6.323 ( 0.000 -6.653 -4.477) 8.019 6.323 ( 0.000 -6.653 4.477) 8.019 6.738 ( 0.000 20.109 -3.602) 20.429 6.738 ( 0.000 20.109 3.602) 20.429 7.004 ( 0.000 5.767 -0.091) 5.767 7.004 ( 0.000 5.767 0.091) 5.767 7.029 ( 0.000 3.273 -2.269) 3.983 7.029 ( 0.000 3.273 2.269) 3.983 7.197 ( 0.000 -2.237 -0.455) 2.282 7.197 ( 0.000 -2.237 0.455) 2.282 7.574 ( 0.000 -3.280 -3.156) 4.552 7.574 ( 0.000 -3.280 3.156) 4.552 7.653 ( 0.000 0.909 -1.128) 1.448 7.653 ( 0.000 0.909 1.128) 1.448 7.702 ( 0.000 10.845 -0.971) 10.888 7.702 ( 0.000 10.845 0.971) 10.888 7.797 ( 0.000 3.543 -2.778) 4.503 7.797 ( 0.000 3.543 2.778) 4.503 7.898 ( 0.000 5.339 -5.437) 7.620 7.898 ( 0.000 5.339 5.437) 7.620 8.035 ( 0.000 2.578 -3.019) 3.970 8.035 ( 0.000 2.578 3.019) 3.970 8.144 ( 0.000 6.390 -7.956) 10.204 8.144 ( 0.000 6.390 7.956) 10.204 8.253 ( 0.000 1.709 -2.523) 3.047 8.253 ( 0.000 1.709 2.523) 3.047 8.290 ( 0.000 3.386 -6.029) 6.915 8.290 ( 0.000 3.386 6.029) 6.915 8.471 ( 0.000 1.949 -2.555) 3.214 8.471 ( 0.000 1.949 2.555) 3.214 8.643 ( 0.000 -6.708 -7.620) 10.152 8.643 ( 0.000 -6.708 7.620) 10.152 8.726 ( 0.000 8.589 -6.448) 10.740 8.726 ( 0.000 8.589 6.448) 10.740 9.081 ( 0.000 -7.549 -2.781) 8.045 9.081 ( 0.000 -7.549 2.781) 8.045 9.238 ( 0.000 1.036 -1.908) 2.171 9.238 ( 0.000 1.036 1.908) 2.171 9.303 ( 0.000 -8.525 -1.886) 8.731 9.303 ( 0.000 -8.525 1.886) 8.731 9.833 ( 0.000 -5.046 -5.336) 7.344 9.833 ( 0.000 -5.046 5.336) 7.344 10.223 ( 0.000 -3.084 -1.781) 3.561 10.223 ( 0.000 -3.084 1.781) 3.561 10.417 ( 0.000 -11.991 -5.626) 13.245 10.417 ( 0.000 -11.991 5.626) 13.245 ======================= Grid point 212 (68/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( 1.464 3.243 -2.271) 4.221 3.227 ( 1.464 3.243 2.271) 4.221 3.346 ( -2.207 6.523 -1.013) 6.960 3.346 ( -2.207 6.523 1.013) 6.960 3.572 ( -0.275 10.812 -0.980) 10.860 3.572 ( -0.275 10.812 0.980) 10.860 3.683 ( 1.879 9.432 -1.723) 9.771 3.683 ( 1.879 9.432 1.723) 9.771 3.762 ( -1.299 6.522 -1.874) 6.909 3.762 ( -1.299 6.522 1.874) 6.909 3.860 ( -0.346 6.319 -3.871) 7.418 3.860 ( -0.346 6.319 3.871) 7.418 3.986 ( 1.473 -1.358 -1.191) 2.331 3.986 ( 1.473 -1.358 1.191) 2.331 4.120 ( -0.537 -1.230 -5.639) 5.796 4.120 ( -0.537 -1.230 5.639) 5.796 4.196 ( -1.308 5.167 -1.563) 5.555 4.196 ( -1.308 5.167 1.563) 5.555 4.355 ( 1.235 6.938 -0.614) 7.074 4.355 ( 1.235 6.938 0.614) 7.074 4.462 ( 0.397 1.384 -4.320) 4.553 4.462 ( 0.397 1.384 4.320) 4.553 4.538 ( -4.327 -10.120 -8.493) 13.902 4.538 ( -4.327 -10.120 8.493) 13.902 4.760 ( 0.615 -0.320 -3.212) 3.286 4.760 ( 0.615 -0.320 3.212) 3.286 4.851 ( -1.659 -2.617 -2.363) 3.897 4.851 ( -1.659 -2.617 2.363) 3.897 5.212 ( 3.381 -5.217 -1.112) 6.316 5.212 ( 3.381 -5.217 1.112) 6.316 5.606 ( -3.722 -10.222 -2.108) 11.081 5.606 ( -3.722 -10.222 2.108) 11.081 6.007 ( 5.072 -1.532 -0.624) 5.335 6.007 ( 5.072 -1.532 0.624) 5.335 6.082 ( 6.743 1.892 -4.593) 8.375 6.082 ( 6.743 1.892 4.593) 8.375 6.253 ( 7.470 -7.415 -3.454) 11.078 6.253 ( 7.470 -7.415 3.454) 11.078 6.310 ( 1.579 -6.131 -4.031) 7.505 6.310 ( 1.579 -6.131 4.031) 7.505 6.773 ( 3.464 15.382 -1.260) 15.817 6.773 ( 3.464 15.382 1.260) 15.817 6.932 ( -5.150 6.263 -3.052) 8.663 6.932 ( -5.150 6.263 3.052) 8.663 7.023 ( -1.661 2.410 -4.895) 5.703 7.023 ( -1.661 2.410 4.895) 5.703 7.170 ( -3.810 -0.621 -0.555) 3.900 7.170 ( -3.810 -0.621 0.555) 3.900 7.453 ( -7.828 4.381 -2.805) 9.399 7.453 ( -7.828 4.381 2.805) 9.399 7.552 ( -4.568 3.183 -2.542) 6.120 7.552 ( -4.568 3.183 2.542) 6.120 7.788 ( 4.434 2.810 -5.171) 7.368 7.788 ( 4.434 2.810 5.171) 7.368 7.840 ( 2.429 4.699 -1.118) 5.406 7.840 ( 2.429 4.699 1.118) 5.406 7.916 ( 2.212 3.965 -4.210) 6.191 7.916 ( 2.212 3.965 4.210) 6.191 8.010 ( -1.325 1.390 -1.780) 2.618 8.010 ( -1.325 1.390 1.780) 2.618 8.121 ( -2.586 5.264 -5.986) 8.380 8.121 ( -2.586 5.264 5.986) 8.380 8.217 ( -3.797 4.300 -4.313) 7.177 8.217 ( -3.797 4.300 4.313) 7.177 8.339 ( 2.957 -0.232 -4.860) 5.694 8.339 ( 2.957 -0.232 4.860) 5.694 8.439 ( -1.467 -0.068 -2.459) 2.864 8.439 ( -1.467 -0.068 2.459) 2.864 8.597 ( -2.194 -4.137 -5.913) 7.543 8.597 ( -2.194 -4.137 5.913) 7.543 8.714 ( -1.449 4.986 -4.445) 6.835 8.714 ( -1.449 4.986 4.445) 6.835 9.102 ( 0.646 -5.103 -7.304) 8.933 9.102 ( 0.646 -5.103 7.304) 8.933 9.131 ( -2.783 -0.110 -3.361) 4.365 9.131 ( -2.783 -0.110 3.361) 4.365 9.485 ( 9.207 -4.915 -1.672) 10.570 9.485 ( 9.207 -4.915 1.672) 10.570 9.807 ( -2.231 -5.629 -4.377) 7.471 9.807 ( -2.231 -5.629 4.377) 7.471 10.257 ( 2.733 -4.089 -3.471) 6.020 10.257 ( 2.733 -4.089 3.471) 6.020 10.393 ( -2.131 -10.509 -6.050) 12.312 10.393 ( -2.131 -10.509 6.050) 12.312 ======================= Grid point 214 (69/72) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 0.000 5.727 -0.000) 5.727 3.256 ( 0.000 5.727 0.000) 5.727 3.301 ( 0.000 4.429 -0.000) 4.429 3.301 ( 0.000 4.429 0.000) 4.429 3.588 ( 0.000 13.136 -0.000) 13.136 3.588 ( 0.000 13.136 0.000) 13.136 3.716 ( 0.000 9.058 -0.000) 9.058 3.716 ( 0.000 9.058 0.000) 9.058 3.720 ( -0.000 5.079 -0.000) 5.079 3.720 ( -0.000 5.079 0.000) 5.079 3.855 ( 0.000 6.263 -0.000) 6.263 3.855 ( 0.000 6.263 0.000) 6.263 4.017 ( -0.000 -1.916 -0.000) 1.916 4.017 ( -0.000 -1.916 0.000) 1.916 4.105 ( 0.000 -1.716 -0.000) 1.716 4.105 ( 0.000 -1.716 0.000) 1.716 4.177 ( 0.000 4.248 0.000) 4.248 4.177 ( 0.000 4.248 0.000) 4.248 4.369 ( 0.000 6.273 -0.000) 6.273 4.369 ( 0.000 6.273 0.000) 6.273 4.462 ( 0.000 -6.657 0.000) 6.657 4.462 ( 0.000 -6.657 0.000) 6.657 4.494 ( 0.000 0.261 -0.000) 0.261 4.494 ( 0.000 0.261 0.000) 0.261 4.775 ( 0.000 3.529 -0.000) 3.529 4.775 ( 0.000 3.529 0.000) 3.529 4.818 ( 0.000 -5.484 -0.000) 5.484 4.818 ( 0.000 -5.484 0.000) 5.484 5.253 ( 0.000 -6.187 0.000) 6.187 5.253 ( 0.000 -6.187 0.000) 6.187 5.563 ( 0.000 -11.662 -0.000) 11.662 5.563 ( 0.000 -11.662 0.000) 11.662 6.061 ( 0.000 2.087 0.000) 2.087 6.061 ( 0.000 2.087 0.000) 2.087 6.163 ( 0.000 1.340 -0.000) 1.340 6.163 ( 0.000 1.340 0.000) 1.340 6.333 ( 0.000 -7.539 -0.000) 7.539 6.333 ( 0.000 -7.539 0.000) 7.539 6.412 ( 0.000 -2.683 0.000) 2.683 6.412 ( 0.000 -2.683 0.000) 2.683 6.806 ( 0.000 6.223 -0.000) 6.223 6.806 ( 0.000 6.223 0.000) 6.223 6.916 ( 0.000 1.636 -0.000) 1.636 6.916 ( 0.000 1.636 0.000) 1.636 6.969 ( 0.000 5.750 -0.000) 5.750 6.969 ( 0.000 5.750 0.000) 5.750 7.048 ( 0.000 6.227 -0.000) 6.227 7.048 ( 0.000 6.227 0.000) 6.227 7.379 ( 0.000 4.518 -0.000) 4.518 7.379 ( 0.000 4.518 0.000) 4.518 7.482 ( 0.000 5.058 0.000) 5.058 7.482 ( 0.000 5.058 0.000) 5.058 7.844 ( 0.000 3.705 -0.000) 3.705 7.844 ( 0.000 3.705 0.000) 3.705 7.897 ( -0.000 3.230 -0.000) 3.230 7.897 ( -0.000 3.230 0.000) 3.230 7.968 ( 0.000 2.077 -0.000) 2.077 7.968 ( 0.000 2.077 0.000) 2.077 7.986 ( 0.000 2.531 -0.000) 2.531 7.986 ( 0.000 2.531 0.000) 2.531 8.058 ( 0.000 -0.360 -0.000) 0.360 8.058 ( -0.000 -0.360 0.000) 0.360 8.154 ( 0.000 6.538 -0.000) 6.538 8.154 ( 0.000 6.538 0.000) 6.538 8.363 ( 0.000 0.656 -0.000) 0.656 8.363 ( 0.000 0.656 0.000) 0.656 8.421 ( 0.000 -5.940 -0.000) 5.940 8.421 ( 0.000 -5.940 0.000) 5.940 8.601 ( 0.000 0.885 -0.000) 0.885 8.601 ( 0.000 0.885 0.000) 0.885 8.676 ( 0.000 2.218 -0.000) 2.218 8.676 ( 0.000 2.218 0.000) 2.218 9.086 ( -0.000 2.124 -0.000) 2.124 9.086 ( 0.000 2.124 0.000) 2.124 9.129 ( 0.000 -4.278 -0.000) 4.278 9.129 ( 0.000 -4.278 0.000) 4.278 9.614 ( 0.000 -2.267 0.000) 2.267 9.614 ( 0.000 -2.267 0.000) 2.267 9.762 ( 0.000 -7.936 0.000) 7.936 9.762 ( 0.000 -7.936 0.000) 7.936 10.318 ( 0.000 -6.654 -0.000) 6.654 10.318 ( 0.000 -6.654 0.000) 6.654 10.339 ( -0.000 -7.435 -0.000) 7.435 10.339 ( -0.000 -7.435 0.000) 7.435 ======================= Grid point 220 (70/72) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 -0.000 -0.000) 0.000 3.900 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 0.000 -0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 -0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 -0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 -0.000 -0.000) 0.000 4.339 ( 0.000 0.000 -0.000) 0.000 4.345 ( 0.000 -0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 -0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 -0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 -0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 -0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 -0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 -0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 -0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 -0.000 -0.000) 0.000 7.164 ( 0.000 -0.000 0.000) 0.000 7.556 ( 0.000 0.000 -0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 -0.000 -0.000) 0.000 7.595 ( 0.000 -0.000 0.000) 0.000 7.812 ( 0.000 0.000 -0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 -0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 -0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 -0.000) 0.000 8.277 ( 0.000 0.000 0.000) 0.000 8.345 ( 0.000 0.000 -0.000) 0.000 8.345 ( 0.000 0.000 0.000) 0.000 8.391 ( 0.000 -0.000 -0.000) 0.000 8.391 ( 0.000 -0.000 0.000) 0.000 8.603 ( 0.000 0.000 -0.000) 0.000 8.603 ( 0.000 0.000 0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 -0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 -0.000 -0.000) 0.000 9.048 ( 0.000 -0.000 0.000) 0.000 9.339 ( 0.000 0.000 0.000) 0.000 9.339 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 -0.000) 0.000 9.785 ( 0.000 0.000 0.000) 0.000 10.197 ( 0.000 0.000 0.000) 0.000 10.197 ( 0.000 0.000 0.000) 0.000 10.277 ( 0.000 0.000 -0.000) 0.000 10.277 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 224 (71/72) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 2.225 0.000 0.000) 2.225 3.256 ( 2.225 0.000 0.000) 2.225 3.393 ( -2.071 0.000 0.000) 2.071 3.393 ( -2.071 0.000 0.000) 2.071 3.713 ( 0.325 -0.000 -0.000) 0.325 3.713 ( 0.325 0.000 0.000) 0.325 3.751 ( 3.266 0.000 0.000) 3.266 3.751 ( 3.266 0.000 0.000) 3.266 3.870 ( -2.747 0.000 -0.000) 2.747 3.870 ( -2.747 0.000 0.000) 2.747 3.938 ( 0.333 0.000 -0.000) 0.333 3.938 ( 0.333 0.000 0.000) 0.333 4.008 ( -2.046 -0.000 0.000) 2.046 4.008 ( -2.046 0.000 0.000) 2.046 4.009 ( -1.132 -0.000 -0.000) 1.132 4.009 ( -1.132 0.000 -0.000) 1.132 4.310 ( -1.321 0.000 -0.000) 1.321 4.310 ( -1.321 0.000 0.000) 1.321 4.333 ( -0.961 0.000 0.000) 0.961 4.333 ( -0.961 0.000 0.000) 0.961 4.466 ( 1.263 0.000 0.000) 1.263 4.466 ( 1.263 0.000 0.000) 1.263 4.509 ( -1.036 0.000 0.000) 1.036 4.509 ( -1.036 0.000 0.000) 1.036 4.709 ( 3.138 0.000 0.000) 3.138 4.709 ( 3.138 0.000 0.000) 3.138 4.865 ( -2.582 0.000 0.000) 2.582 4.865 ( -2.582 0.000 0.000) 2.582 5.212 ( 3.886 0.000 -0.000) 3.886 5.212 ( 3.886 0.000 0.000) 3.886 5.427 ( -6.457 0.000 0.000) 6.457 5.427 ( -6.457 0.000 0.000) 6.457 5.999 ( 6.773 0.000 0.000) 6.773 5.999 ( 6.773 0.000 0.000) 6.773 6.098 ( 12.528 0.000 0.000) 12.528 6.098 ( 12.528 0.000 0.000) 12.528 6.189 ( 5.716 0.000 -0.000) 5.716 6.189 ( 5.715 0.000 0.000) 5.715 6.212 ( -1.327 -0.000 -0.000) 1.327 6.212 ( -1.327 0.000 0.000) 1.327 6.896 ( -2.188 0.000 0.000) 2.188 6.896 ( -2.188 0.000 0.000) 2.188 7.001 ( -4.918 0.000 -0.000) 4.918 7.001 ( -4.918 0.000 0.000) 4.918 7.104 ( -0.431 0.000 -0.000) 0.431 7.104 ( -0.431 0.000 0.000) 0.431 7.153 ( -1.671 -0.000 -0.000) 1.671 7.153 ( -1.671 -0.000 0.000) 1.671 7.507 ( -4.896 0.000 -0.000) 4.896 7.507 ( -4.896 0.000 0.000) 4.896 7.543 ( -2.080 0.000 -0.000) 2.080 7.543 ( -2.080 0.000 0.000) 2.080 7.824 ( 2.419 0.000 0.000) 2.419 7.824 ( 2.419 0.000 0.000) 2.419 7.908 ( 1.654 0.000 -0.000) 1.654 7.908 ( 1.654 0.000 0.000) 1.654 7.945 ( -0.250 0.000 -0.000) 0.250 7.945 ( -0.250 0.000 0.000) 0.250 8.050 ( -1.447 0.000 -0.000) 1.447 8.050 ( -1.447 0.000 0.000) 1.447 8.243 ( -3.567 0.000 -0.000) 3.567 8.243 ( -3.567 0.000 0.000) 3.567 8.256 ( -3.943 -0.000 -0.000) 3.943 8.256 ( -3.943 -0.000 0.000) 3.943 8.321 ( -0.187 0.000 -0.000) 0.187 8.321 ( -0.187 0.000 0.000) 0.187 8.334 ( -0.929 -0.000 -0.000) 0.929 8.334 ( -0.929 -0.000 0.000) 0.929 8.608 ( 1.279 0.000 -0.000) 1.279 8.608 ( 1.279 0.000 0.000) 1.279 8.788 ( -6.124 0.000 0.000) 6.124 8.788 ( -6.124 0.000 0.000) 6.124 9.037 ( 2.764 0.000 -0.000) 2.764 9.037 ( 2.764 0.000 0.000) 2.764 9.103 ( 1.185 0.000 -0.000) 1.185 9.103 ( 1.185 0.000 0.000) 1.185 9.454 ( 8.706 0.000 0.000) 8.706 9.454 ( 8.706 0.000 0.000) 8.706 9.749 ( -3.255 0.000 -0.000) 3.255 9.749 ( -3.255 0.000 0.000) 3.255 10.218 ( 1.635 0.000 -0.000) 1.635 10.218 ( 1.635 0.000 0.000) 1.635 10.272 ( -0.490 0.000 -0.000) 0.490 10.272 ( -0.490 0.000 0.000) 0.490 ======================= Grid point 228 (72/72) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( -2.870 -0.817 0.000) 2.984 3.322 ( -2.870 -0.817 0.000) 2.984 3.322 ( 2.870 0.817 -0.000) 2.984 3.322 ( 2.870 0.817 0.000) 2.984 3.777 ( -2.495 -2.513 -0.000) 3.541 3.777 ( -2.495 -2.513 0.000) 3.541 3.777 ( 2.495 2.513 -0.000) 3.541 3.777 ( 2.495 2.513 0.000) 3.541 3.857 ( -2.124 -5.187 -0.000) 5.605 3.857 ( -2.124 -5.187 0.000) 5.605 3.857 ( 2.124 5.187 -0.000) 5.605 3.857 ( 2.124 5.187 0.000) 5.605 3.999 ( -0.001 -3.851 -0.000) 3.851 3.999 ( -0.001 -3.851 0.000) 3.851 3.999 ( 0.001 3.851 -0.000) 3.851 3.999 ( 0.001 3.851 0.000) 3.851 4.308 ( -0.076 -6.329 0.000) 6.329 4.308 ( -0.076 -6.329 0.000) 6.329 4.308 ( 0.076 6.329 0.000) 6.329 4.308 ( 0.076 6.329 0.000) 6.329 4.487 ( -0.150 -2.267 0.000) 2.272 4.487 ( -0.150 -2.267 0.000) 2.272 4.487 ( 0.150 2.267 0.000) 2.272 4.487 ( 0.150 2.267 0.000) 2.272 4.792 ( -2.803 -1.305 0.000) 3.092 4.792 ( -2.803 -1.305 0.000) 3.092 4.792 ( 2.803 1.305 0.000) 3.092 4.792 ( 2.803 1.305 0.000) 3.092 5.307 ( -0.909 -11.437 -0.000) 11.473 5.307 ( -0.909 -11.437 0.000) 11.473 5.307 ( 0.909 11.437 0.000) 11.473 5.307 ( 0.909 11.437 0.000) 11.473 6.120 ( -1.969 -3.550 -0.000) 4.060 6.120 ( -1.969 -3.550 0.000) 4.060 6.120 ( 1.969 3.550 0.000) 4.060 6.120 ( 1.969 3.550 0.000) 4.060 6.309 ( 0.000 -4.211 0.000) 4.211 6.309 ( 0.000 -4.211 0.000) 4.211 6.309 ( 0.000 4.211 -0.000) 4.211 6.309 ( 0.000 4.211 0.000) 4.211 6.882 ( -1.591 -2.448 0.000) 2.919 6.882 ( -1.591 -2.448 0.000) 2.919 6.882 ( 1.591 2.448 0.000) 2.919 6.882 ( 1.591 2.448 0.000) 2.919 7.105 ( -0.281 -3.212 -0.000) 3.225 7.105 ( -0.281 -3.212 0.000) 3.225 7.105 ( 0.281 3.212 -0.000) 3.225 7.105 ( 0.281 3.212 0.000) 3.225 7.477 ( -0.529 -4.087 0.000) 4.121 7.477 ( -0.529 -4.087 0.000) 4.121 7.477 ( 0.529 4.087 0.000) 4.121 7.477 ( 0.529 4.087 0.000) 4.121 7.910 ( -0.559 -2.705 -0.000) 2.763 7.910 ( -0.559 -2.705 0.000) 2.763 7.910 ( 0.559 2.705 -0.000) 2.763 7.910 ( 0.559 2.705 0.000) 2.763 7.981 ( -5.380 -0.016 -0.000) 5.380 7.981 ( -5.380 -0.016 0.000) 5.380 7.981 ( 5.380 0.016 -0.000) 5.380 7.981 ( 5.380 0.016 0.000) 5.380 8.176 ( -0.065 -7.936 0.000) 7.936 8.176 ( -0.065 -7.936 0.000) 7.936 8.176 ( 0.065 7.936 -0.000) 7.936 8.176 ( 0.065 7.936 0.000) 7.936 8.333 ( -0.082 -2.235 -0.000) 2.236 8.333 ( -0.082 -2.235 0.000) 2.236 8.333 ( 0.082 2.235 -0.000) 2.236 8.333 ( 0.082 2.235 0.000) 2.236 8.673 ( -2.372 -2.798 -0.000) 3.668 8.673 ( -2.372 -2.798 0.000) 3.668 8.673 ( 2.372 2.798 -0.000) 3.668 8.673 ( 2.372 2.798 0.000) 3.668 9.092 ( -1.546 -0.267 -0.000) 1.569 9.092 ( -1.546 -0.267 0.000) 1.569 9.092 ( 1.546 0.267 -0.000) 1.569 9.092 ( 1.546 0.267 0.000) 1.569 9.637 ( -4.236 -3.660 0.000) 5.598 9.637 ( -4.236 -3.660 0.000) 5.598 9.637 ( 4.236 3.660 0.000) 5.598 9.637 ( 4.236 3.660 0.000) 5.598 10.253 ( -0.972 -0.373 0.000) 1.041 10.253 ( -0.972 -0.373 0.000) 1.041 10.253 ( 0.972 0.373 -0.000) 1.041 10.253 ( 0.972 0.373 0.000) 1.041 =================== 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 3/18816 10.0 1039.238 1945.514 2724.587 0.000 0.000 0.000 3/18816 20.0 204.061 611.212 498.949 0.000 0.000 0.000 3/18816 30.0 59.828 207.954 134.397 0.000 0.000 0.000 3/18816 40.0 27.705 101.913 57.143 0.000 0.000 0.000 3/18816 50.0 16.479 62.161 31.948 0.000 0.000 0.000 3/18816 60.0 11.325 43.130 20.987 0.000 0.000 0.000 3/18816 70.0 8.521 32.530 15.252 0.000 0.000 0.000 3/18816 80.0 6.810 25.982 11.854 0.000 0.000 0.000 3/18816 90.0 5.677 21.616 9.657 0.000 0.000 0.000 3/18816 100.0 4.878 18.529 8.140 0.000 0.000 0.000 3/18816 110.0 4.287 16.241 7.038 0.000 0.000 0.000 3/18816 120.0 3.833 14.481 6.206 0.000 0.000 0.000 3/18816 130.0 3.472 13.086 5.555 0.000 0.000 0.000 3/18816 140.0 3.179 11.952 5.034 0.000 0.000 0.000 3/18816 150.0 2.935 11.011 4.606 0.000 0.000 0.000 3/18816 160.0 2.729 10.216 4.249 0.000 0.000 0.000 3/18816 170.0 2.551 9.535 3.946 0.000 0.000 0.000 3/18816 180.0 2.397 8.944 3.686 0.000 0.000 0.000 3/18816 190.0 2.262 8.426 3.459 0.000 0.000 0.000 3/18816 200.0 2.142 7.968 3.261 0.000 0.000 0.000 3/18816 210.0 2.034 7.559 3.085 0.000 0.000 0.000 3/18816 220.0 1.938 7.192 2.927 0.000 0.000 0.000 3/18816 230.0 1.850 6.861 2.786 0.000 0.000 0.000 3/18816 240.0 1.771 6.559 2.658 0.000 0.000 0.000 3/18816 250.0 1.698 6.284 2.542 0.000 0.000 0.000 3/18816 260.0 1.631 6.032 2.436 0.000 0.000 0.000 3/18816 270.0 1.569 5.800 2.339 0.000 0.000 0.000 3/18816 280.0 1.512 5.586 2.250 0.000 0.000 0.000 3/18816 290.0 1.459 5.387 2.167 0.000 0.000 0.000 3/18816 300.0 1.410 5.202 2.091 0.000 0.000 0.000 3/18816 310.0 1.364 5.030 2.019 0.000 0.000 0.000 3/18816 320.0 1.321 4.869 1.953 0.000 0.000 0.000 3/18816 330.0 1.280 4.719 1.891 0.000 0.000 0.000 3/18816 340.0 1.242 4.577 1.833 0.000 0.000 0.000 3/18816 350.0 1.207 4.444 1.778 0.000 0.000 0.000 3/18816 360.0 1.173 4.318 1.727 0.000 0.000 0.000 3/18816 370.0 1.141 4.200 1.678 0.000 0.000 0.000 3/18816 380.0 1.111 4.088 1.633 0.000 0.000 0.000 3/18816 390.0 1.082 3.982 1.589 0.000 0.000 0.000 3/18816 400.0 1.055 3.881 1.548 0.000 0.000 0.000 3/18816 410.0 1.029 3.785 1.509 0.000 0.000 0.000 3/18816 420.0 1.005 3.694 1.473 0.000 0.000 0.000 3/18816 430.0 0.981 3.607 1.437 0.000 0.000 0.000 3/18816 440.0 0.959 3.525 1.404 0.000 0.000 0.000 3/18816 450.0 0.938 3.446 1.372 0.000 0.000 0.000 3/18816 460.0 0.917 3.370 1.341 0.000 0.000 0.000 3/18816 470.0 0.898 3.298 1.312 0.000 0.000 0.000 3/18816 480.0 0.879 3.229 1.284 0.000 0.000 0.000 3/18816 490.0 0.861 3.163 1.258 0.000 0.000 0.000 3/18816 500.0 0.844 3.099 1.232 0.000 0.000 0.000 3/18816 510.0 0.827 3.038 1.207 0.000 0.000 0.000 3/18816 520.0 0.811 2.979 1.184 0.000 0.000 0.000 3/18816 530.0 0.796 2.923 1.161 0.000 0.000 0.000 3/18816 540.0 0.781 2.868 1.139 0.000 0.000 0.000 3/18816 550.0 0.767 2.816 1.118 0.000 0.000 0.000 3/18816 560.0 0.754 2.766 1.098 0.000 0.000 0.000 3/18816 570.0 0.740 2.717 1.078 0.000 0.000 0.000 3/18816 580.0 0.728 2.670 1.060 0.000 0.000 0.000 3/18816 590.0 0.715 2.625 1.041 0.000 0.000 0.000 3/18816 600.0 0.703 2.581 1.024 0.000 0.000 0.000 3/18816 610.0 0.692 2.538 1.007 0.000 0.000 0.000 3/18816 620.0 0.681 2.497 0.990 0.000 0.000 0.000 3/18816 630.0 0.670 2.458 0.975 0.000 0.000 0.000 3/18816 640.0 0.659 2.419 0.959 0.000 0.000 0.000 3/18816 650.0 0.649 2.382 0.944 0.000 0.000 0.000 3/18816 660.0 0.639 2.346 0.930 0.000 0.000 0.000 3/18816 670.0 0.630 2.311 0.916 0.000 0.000 0.000 3/18816 680.0 0.621 2.277 0.902 0.000 0.000 0.000 3/18816 690.0 0.612 2.244 0.889 0.000 0.000 0.000 3/18816 700.0 0.603 2.211 0.876 0.000 0.000 0.000 3/18816 710.0 0.595 2.180 0.864 0.000 0.000 0.000 3/18816 720.0 0.586 2.150 0.852 0.000 0.000 0.000 3/18816 730.0 0.578 2.120 0.840 0.000 0.000 0.000 3/18816 740.0 0.570 2.092 0.829 0.000 0.000 0.000 3/18816 750.0 0.563 2.064 0.817 0.000 0.000 0.000 3/18816 760.0 0.555 2.037 0.807 0.000 0.000 0.000 3/18816 770.0 0.548 2.010 0.796 0.000 0.000 0.000 3/18816 780.0 0.541 1.984 0.786 0.000 0.000 0.000 3/18816 790.0 0.534 1.959 0.776 0.000 0.000 0.000 3/18816 800.0 0.528 1.935 0.766 0.000 0.000 0.000 3/18816 810.0 0.521 1.911 0.756 0.000 0.000 0.000 3/18816 820.0 0.515 1.888 0.747 0.000 0.000 0.000 3/18816 830.0 0.509 1.865 0.738 0.000 0.000 0.000 3/18816 840.0 0.503 1.843 0.729 0.000 0.000 0.000 3/18816 850.0 0.497 1.821 0.721 0.000 0.000 0.000 3/18816 860.0 0.491 1.800 0.712 0.000 0.000 0.000 3/18816 870.0 0.485 1.779 0.704 0.000 0.000 0.000 3/18816 880.0 0.480 1.759 0.696 0.000 0.000 0.000 3/18816 890.0 0.474 1.739 0.688 0.000 0.000 0.000 3/18816 900.0 0.469 1.720 0.680 0.000 0.000 0.000 3/18816 910.0 0.464 1.701 0.673 0.000 0.000 0.000 3/18816 920.0 0.459 1.683 0.666 0.000 0.000 0.000 3/18816 930.0 0.454 1.664 0.658 0.000 0.000 0.000 3/18816 940.0 0.449 1.647 0.651 0.000 0.000 0.000 3/18816 950.0 0.445 1.629 0.645 0.000 0.000 0.000 3/18816 960.0 0.440 1.612 0.638 0.000 0.000 0.000 3/18816 970.0 0.435 1.596 0.631 0.000 0.000 0.000 3/18816 980.0 0.431 1.580 0.625 0.000 0.000 0.000 3/18816 990.0 0.427 1.564 0.618 0.000 0.000 0.000 3/18816 1000.0 0.422 1.548 0.612 0.000 0.000 0.000 3/18816 Thermal conductivity related properties were written into "kappa-m4144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:39:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|