----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:07:48]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155173469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): *1 Cs 0.49511458879876 0.75000000000000 0.87362897819771 132.905 *2 Cs 0.03405731848357 0.75000000000000 0.11221583866758 132.905 3 Cs 0.96594268151643 0.25000000000000 0.88778416133242 132.905 4 Cs 0.46594268151643 0.25000000000000 0.61221583866758 132.905 5 Cs 0.50488541120124 0.25000000000000 0.12637102180229 132.905 6 Cs 0.00488541120124 0.25000000000000 0.37362897819771 132.905 7 Cs 0.99511458879876 0.75000000000000 0.62637102180229 132.905 8 Cs 0.53405731848357 0.75000000000000 0.38778416133242 132.905 *9 Cd 0.21072744262959 0.25000000000000 0.64455623663930 112.411 10 Cd 0.78927255737041 0.75000000000000 0.35544376336069 112.411 11 Cd 0.28927255737041 0.75000000000000 0.14455623663931 112.411 12 Cd 0.71072744262959 0.25000000000000 0.85544376336070 112.411 *13 Bi 0.75417225501576 0.25000000000000 0.51767254270293 208.980 *14 Bi 0.70966797162872 0.75000000000000 0.69689679993814 208.980 15 Bi 0.79033202837128 0.25000000000000 0.19689679993814 208.980 16 Bi 0.25417225501576 0.25000000000000 0.98232745729707 208.980 17 Bi 0.74582774498424 0.75000000000000 0.01767254270293 208.980 18 Bi 0.29033202837128 0.25000000000000 0.30310320006186 208.980 19 Bi 0.20966797162872 0.75000000000000 0.80310320006186 208.980 20 Bi 0.24582774498424 0.75000000000000 0.48232745729707 208.980 *21 S 0.13558259876433 0.25000000000000 0.52320354170714 32.065 22 S 0.63558259876433 0.25000000000000 0.97679645829286 32.065 *23 S 0.13784643906497 0.75000000000000 0.93820032955444 32.065 *24 S 0.68028085744657 0.75000000000000 0.14782677011285 32.065 25 S 0.86215356093503 0.25000000000000 0.06179967044556 32.065 26 S 0.86441740123567 0.75000000000000 0.47679645829286 32.065 27 S 0.31971914255343 0.25000000000000 0.85217322988715 32.065 *28 S 0.19926708031633 0.25000000000000 0.16064483077084 32.065 *29 S 0.39499460930911 0.75000000000000 0.25021523252959 32.065 30 S 0.89499460930911 0.75000000000000 0.24978476747041 32.065 31 S 0.60500539069089 0.25000000000000 0.74978476747041 32.065 32 S 0.30073291968367 0.75000000000000 0.66064483077084 32.065 33 S 0.36215356093503 0.25000000000000 0.43820032955444 32.065 34 S 0.10500539069089 0.25000000000000 0.75021523252959 32.065 35 S 0.80073291968367 0.75000000000000 0.83935516922916 32.065 36 S 0.63784643906497 0.75000000000000 0.56179967044556 32.065 37 S 0.18028085744657 0.75000000000000 0.35217322988715 32.065 38 S 0.69926708031633 0.25000000000000 0.33935516922916 32.065 39 S 0.81971914255343 0.25000000000000 0.64782677011285 32.065 40 S 0.36441740123567 0.75000000000000 0.02320354170714 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155173469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): *1 Cs 0.49511458879876 0.75000000000000 0.87362897819771 132.905 > 1 *2 Cs 0.03405731848357 0.75000000000000 0.11221583866758 132.905 > 2 3 Cs 0.96594268151643 0.25000000000000 0.88778416133242 132.905 > 3 4 Cs 0.46594268151643 0.25000000000000 0.61221583866758 132.905 > 4 5 Cs 0.50488541120124 0.25000000000000 0.12637102180229 132.905 > 5 6 Cs 0.00488541120124 0.25000000000000 0.37362897819771 132.905 > 6 7 Cs 0.99511458879876 0.75000000000000 0.62637102180229 132.905 > 7 8 Cs 0.53405731848357 0.75000000000000 0.38778416133242 132.905 > 8 *9 Cd 0.21072744262959 0.25000000000000 0.64455623663930 112.411 > 9 10 Cd 0.78927255737041 0.75000000000000 0.35544376336069 112.411 > 10 11 Cd 0.28927255737041 0.75000000000000 0.14455623663931 112.411 > 11 12 Cd 0.71072744262959 0.25000000000000 0.85544376336070 112.411 > 12 *13 Bi 0.75417225501576 0.25000000000000 0.51767254270293 208.980 > 13 *14 Bi 0.70966797162872 0.75000000000000 0.69689679993814 208.980 > 14 15 Bi 0.79033202837128 0.25000000000000 0.19689679993814 208.980 > 15 16 Bi 0.25417225501576 0.25000000000000 0.98232745729707 208.980 > 16 17 Bi 0.74582774498424 0.75000000000000 0.01767254270293 208.980 > 17 18 Bi 0.29033202837128 0.25000000000000 0.30310320006186 208.980 > 18 19 Bi 0.20966797162872 0.75000000000000 0.80310320006186 208.980 > 19 20 Bi 0.24582774498424 0.75000000000000 0.48232745729707 208.980 > 20 *21 S 0.13558259876433 0.25000000000000 0.52320354170714 32.065 > 21 22 S 0.63558259876433 0.25000000000000 0.97679645829286 32.065 > 22 *23 S 0.13784643906497 0.75000000000000 0.93820032955444 32.065 > 23 *24 S 0.68028085744657 0.75000000000000 0.14782677011285 32.065 > 24 25 S 0.86215356093503 0.25000000000000 0.06179967044556 32.065 > 25 26 S 0.86441740123567 0.75000000000000 0.47679645829286 32.065 > 26 27 S 0.31971914255343 0.25000000000000 0.85217322988715 32.065 > 27 *28 S 0.19926708031633 0.25000000000000 0.16064483077084 32.065 > 28 *29 S 0.39499460930911 0.75000000000000 0.25021523252959 32.065 > 29 30 S 0.89499460930911 0.75000000000000 0.24978476747041 32.065 > 30 31 S 0.60500539069089 0.25000000000000 0.74978476747041 32.065 > 31 32 S 0.30073291968367 0.75000000000000 0.66064483077084 32.065 > 32 33 S 0.36215356093503 0.25000000000000 0.43820032955444 32.065 > 33 34 S 0.10500539069089 0.25000000000000 0.75021523252959 32.065 > 34 35 S 0.80073291968367 0.75000000000000 0.83935516922916 32.065 > 35 36 S 0.63784643906497 0.75000000000000 0.56179967044556 32.065 > 36 37 S 0.18028085744657 0.75000000000000 0.35217322988715 32.065 > 37 38 S 0.69926708031633 0.25000000000000 0.33935516922916 32.065 > 38 39 S 0.81971914255343 0.25000000000000 0.64782677011285 32.065 > 39 40 S 0.36441740123567 0.75000000000000 0.02320354170714 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.465520409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): *1 Cs 0.49511458879876 0.25000000000000 0.87362897819771 132.905 > 1 2 Cs 0.49511458879876 0.58333333333333 0.87362897819771 132.905 > 1 3 Cs 0.49511458879876 0.91666666666667 0.87362897819771 132.905 > 1 *4 Cs 0.03405731848357 0.25000000000000 0.11221583866758 132.905 > 2 5 Cs 0.03405731848357 0.58333333333333 0.11221583866758 132.905 > 2 6 Cs 0.03405731848357 0.91666666666667 0.11221583866758 132.905 > 2 7 Cs 0.96594268151643 0.08333333333333 0.88778416133242 132.905 > 3 8 Cs 0.96594268151643 0.41666666666667 0.88778416133242 132.905 > 3 9 Cs 0.96594268151643 0.75000000000000 0.88778416133242 132.905 > 3 10 Cs 0.46594268151643 0.08333333333333 0.61221583866758 132.905 > 4 11 Cs 0.46594268151643 0.41666666666667 0.61221583866758 132.905 > 4 12 Cs 0.46594268151643 0.75000000000000 0.61221583866758 132.905 > 4 13 Cs 0.50488541120124 0.08333333333333 0.12637102180229 132.905 > 5 14 Cs 0.50488541120124 0.41666666666667 0.12637102180229 132.905 > 5 15 Cs 0.50488541120124 0.75000000000000 0.12637102180229 132.905 > 5 16 Cs 0.00488541120124 0.08333333333333 0.37362897819771 132.905 > 6 17 Cs 0.00488541120124 0.41666666666667 0.37362897819771 132.905 > 6 18 Cs 0.00488541120124 0.75000000000000 0.37362897819771 132.905 > 6 19 Cs 0.99511458879876 0.25000000000000 0.62637102180229 132.905 > 7 20 Cs 0.99511458879876 0.58333333333333 0.62637102180229 132.905 > 7 21 Cs 0.99511458879876 0.91666666666667 0.62637102180229 132.905 > 7 22 Cs 0.53405731848357 0.25000000000000 0.38778416133242 132.905 > 8 23 Cs 0.53405731848357 0.58333333333333 0.38778416133242 132.905 > 8 24 Cs 0.53405731848357 0.91666666666667 0.38778416133242 132.905 > 8 *25 Cd 0.21072744262959 0.08333333333333 0.64455623663930 112.411 > 9 26 Cd 0.21072744262959 0.41666666666667 0.64455623663930 112.411 > 9 27 Cd 0.21072744262959 0.75000000000000 0.64455623663930 112.411 > 9 28 Cd 0.78927255737041 0.25000000000000 0.35544376336069 112.411 > 10 29 Cd 0.78927255737041 0.58333333333333 0.35544376336069 112.411 > 10 30 Cd 0.78927255737041 0.91666666666667 0.35544376336069 112.411 > 10 31 Cd 0.28927255737041 0.25000000000000 0.14455623663931 112.411 > 11 32 Cd 0.28927255737041 0.58333333333333 0.14455623663931 112.411 > 11 33 Cd 0.28927255737041 0.91666666666667 0.14455623663931 112.411 > 11 34 Cd 0.71072744262959 0.08333333333333 0.85544376336070 112.411 > 12 35 Cd 0.71072744262959 0.41666666666667 0.85544376336070 112.411 > 12 36 Cd 0.71072744262959 0.75000000000000 0.85544376336070 112.411 > 12 *37 Bi 0.75417225501576 0.08333333333333 0.51767254270293 208.980 > 13 38 Bi 0.75417225501576 0.41666666666667 0.51767254270293 208.980 > 13 39 Bi 0.75417225501576 0.75000000000000 0.51767254270293 208.980 > 13 *40 Bi 0.70966797162872 0.25000000000000 0.69689679993814 208.980 > 14 41 Bi 0.70966797162872 0.58333333333333 0.69689679993814 208.980 > 14 42 Bi 0.70966797162872 0.91666666666667 0.69689679993814 208.980 > 14 43 Bi 0.79033202837128 0.08333333333333 0.19689679993814 208.980 > 15 44 Bi 0.79033202837128 0.41666666666667 0.19689679993814 208.980 > 15 45 Bi 0.79033202837128 0.75000000000000 0.19689679993814 208.980 > 15 46 Bi 0.25417225501576 0.08333333333333 0.98232745729707 208.980 > 16 47 Bi 0.25417225501576 0.41666666666667 0.98232745729707 208.980 > 16 48 Bi 0.25417225501576 0.75000000000000 0.98232745729707 208.980 > 16 49 Bi 0.74582774498424 0.25000000000000 0.01767254270293 208.980 > 17 50 Bi 0.74582774498424 0.58333333333333 0.01767254270293 208.980 > 17 51 Bi 0.74582774498424 0.91666666666667 0.01767254270293 208.980 > 17 52 Bi 0.29033202837128 0.08333333333333 0.30310320006186 208.980 > 18 53 Bi 0.29033202837128 0.41666666666667 0.30310320006186 208.980 > 18 54 Bi 0.29033202837128 0.75000000000000 0.30310320006186 208.980 > 18 55 Bi 0.20966797162872 0.25000000000000 0.80310320006186 208.980 > 19 56 Bi 0.20966797162872 0.58333333333333 0.80310320006186 208.980 > 19 57 Bi 0.20966797162872 0.91666666666667 0.80310320006186 208.980 > 19 58 Bi 0.24582774498424 0.25000000000000 0.48232745729707 208.980 > 20 59 Bi 0.24582774498424 0.58333333333333 0.48232745729707 208.980 > 20 60 Bi 0.24582774498424 0.91666666666667 0.48232745729707 208.980 > 20 *61 S 0.13558259876433 0.08333333333333 0.52320354170714 32.065 > 21 62 S 0.13558259876433 0.41666666666667 0.52320354170714 32.065 > 21 63 S 0.13558259876433 0.75000000000000 0.52320354170714 32.065 > 21 64 S 0.63558259876433 0.08333333333333 0.97679645829286 32.065 > 22 65 S 0.63558259876433 0.41666666666667 0.97679645829286 32.065 > 22 66 S 0.63558259876433 0.75000000000000 0.97679645829286 32.065 > 22 *67 S 0.13784643906497 0.25000000000000 0.93820032955444 32.065 > 23 68 S 0.13784643906497 0.58333333333333 0.93820032955444 32.065 > 23 69 S 0.13784643906497 0.91666666666667 0.93820032955444 32.065 > 23 *70 S 0.68028085744657 0.25000000000000 0.14782677011285 32.065 > 24 71 S 0.68028085744657 0.58333333333333 0.14782677011285 32.065 > 24 72 S 0.68028085744657 0.91666666666667 0.14782677011285 32.065 > 24 73 S 0.86215356093503 0.08333333333333 0.06179967044556 32.065 > 25 74 S 0.86215356093503 0.41666666666667 0.06179967044556 32.065 > 25 75 S 0.86215356093503 0.75000000000000 0.06179967044556 32.065 > 25 76 S 0.86441740123567 0.25000000000000 0.47679645829286 32.065 > 26 77 S 0.86441740123567 0.58333333333333 0.47679645829286 32.065 > 26 78 S 0.86441740123567 0.91666666666667 0.47679645829286 32.065 > 26 79 S 0.31971914255343 0.08333333333333 0.85217322988715 32.065 > 27 80 S 0.31971914255343 0.41666666666667 0.85217322988715 32.065 > 27 81 S 0.31971914255343 0.75000000000000 0.85217322988715 32.065 > 27 *82 S 0.19926708031633 0.08333333333333 0.16064483077084 32.065 > 28 83 S 0.19926708031633 0.41666666666667 0.16064483077084 32.065 > 28 84 S 0.19926708031633 0.75000000000000 0.16064483077084 32.065 > 28 *85 S 0.39499460930911 0.25000000000000 0.25021523252959 32.065 > 29 86 S 0.39499460930911 0.58333333333333 0.25021523252959 32.065 > 29 87 S 0.39499460930911 0.91666666666667 0.25021523252959 32.065 > 29 88 S 0.89499460930911 0.25000000000000 0.24978476747041 32.065 > 30 89 S 0.89499460930911 0.58333333333333 0.24978476747041 32.065 > 30 90 S 0.89499460930911 0.91666666666667 0.24978476747041 32.065 > 30 91 S 0.60500539069089 0.08333333333333 0.74978476747041 32.065 > 31 92 S 0.60500539069089 0.41666666666667 0.74978476747041 32.065 > 31 93 S 0.60500539069089 0.75000000000000 0.74978476747041 32.065 > 31 94 S 0.30073291968367 0.25000000000000 0.66064483077084 32.065 > 32 95 S 0.30073291968367 0.58333333333333 0.66064483077084 32.065 > 32 96 S 0.30073291968367 0.91666666666667 0.66064483077084 32.065 > 32 97 S 0.36215356093503 0.08333333333333 0.43820032955444 32.065 > 33 98 S 0.36215356093503 0.41666666666667 0.43820032955444 32.065 > 33 99 S 0.36215356093503 0.75000000000000 0.43820032955444 32.065 > 33 100 S 0.10500539069089 0.08333333333333 0.75021523252959 32.065 > 34 101 S 0.10500539069089 0.41666666666667 0.75021523252959 32.065 > 34 102 S 0.10500539069089 0.75000000000000 0.75021523252959 32.065 > 34 103 S 0.80073291968367 0.25000000000000 0.83935516922916 32.065 > 35 104 S 0.80073291968367 0.58333333333333 0.83935516922916 32.065 > 35 105 S 0.80073291968367 0.91666666666667 0.83935516922916 32.065 > 35 106 S 0.63784643906497 0.25000000000000 0.56179967044556 32.065 > 36 107 S 0.63784643906497 0.58333333333333 0.56179967044556 32.065 > 36 108 S 0.63784643906497 0.91666666666667 0.56179967044556 32.065 > 36 109 S 0.18028085744657 0.25000000000000 0.35217322988715 32.065 > 37 110 S 0.18028085744657 0.58333333333333 0.35217322988715 32.065 > 37 111 S 0.18028085744657 0.91666666666667 0.35217322988715 32.065 > 37 112 S 0.69926708031633 0.08333333333333 0.33935516922916 32.065 > 38 113 S 0.69926708031633 0.41666666666667 0.33935516922916 32.065 > 38 114 S 0.69926708031633 0.75000000000000 0.33935516922916 32.065 > 38 115 S 0.81971914255343 0.08333333333333 0.64782677011285 32.065 > 39 116 S 0.81971914255343 0.41666666666667 0.64782677011285 32.065 > 39 117 S 0.81971914255343 0.75000000000000 0.64782677011285 32.065 > 39 118 S 0.36441740123567 0.25000000000000 0.02320354170714 32.065 > 40 119 S 0.36441740123567 0.58333333333333 0.02320354170714 32.065 > 40 120 S 0.36441740123567 0.91666666666667 0.02320354170714 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7833854 0.0000000 0.0000000 0.0000000 8.4169212 0.0000000 0.0000000 0.0000000 8.1579037 -------------------------- Born effective charges -------------------------- 1 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 2 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 3 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 4 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 5 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 6 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 7 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 8 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 9 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 10 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 11 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 12 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 13 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 14 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 15 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 16 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 17 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 18 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 19 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 20 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 21 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 22 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 23 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 24 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 25 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 26 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 27 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 28 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 29 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 30 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 31 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 32 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 33 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 34 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 35 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 36 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 37 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 38 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 39 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 40 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2920 Number of blocks in projector: 2920 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 282 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (2920, 2870), data: False |-- (400, 400), data: True |-- (400, 400), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 18), data: (800, 38) @ (38, 18) |-- (300, 282), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 0.789 Solver_block: 200 / 640 - Time: 0.694 Solver_block: 300 / 640 - Time: 0.687 Solver_block: 400 / 640 - Time: 0.685 Solver_block: 500 / 640 - Time: 0.687 Solver_block: 600 / 640 - Time: 0.687 Solver_block: 640 / 640 - Time: 0.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.717 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2920 Number of blocks in projector: 2920 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 282 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (2920, 2870), data: False |-- (400, 400), data: True |-- (400, 400), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 18), data: (800, 38) @ (38, 18) |-- (300, 282), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:08:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:08:18]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155173469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): 1 Cs 0.49511458879876 0.75000000000000 0.87362897819771 132.905 2 Cs 0.03405731848357 0.75000000000000 0.11221583866758 132.905 3 Cs 0.96594268151643 0.25000000000000 0.88778416133242 132.905 4 Cs 0.46594268151643 0.25000000000000 0.61221583866758 132.905 5 Cs 0.50488541120124 0.25000000000000 0.12637102180229 132.905 6 Cs 0.00488541120124 0.25000000000000 0.37362897819771 132.905 7 Cs 0.99511458879876 0.75000000000000 0.62637102180229 132.905 8 Cs 0.53405731848357 0.75000000000000 0.38778416133242 132.905 9 Cd 0.21072744262959 0.25000000000000 0.64455623663930 112.411 10 Cd 0.78927255737041 0.75000000000000 0.35544376336069 112.411 11 Cd 0.28927255737041 0.75000000000000 0.14455623663931 112.411 12 Cd 0.71072744262959 0.25000000000000 0.85544376336070 112.411 13 Bi 0.75417225501576 0.25000000000000 0.51767254270293 208.980 14 Bi 0.70966797162872 0.75000000000000 0.69689679993814 208.980 15 Bi 0.79033202837128 0.25000000000000 0.19689679993814 208.980 16 Bi 0.25417225501576 0.25000000000000 0.98232745729707 208.980 17 Bi 0.74582774498424 0.75000000000000 0.01767254270293 208.980 18 Bi 0.29033202837128 0.25000000000000 0.30310320006186 208.980 19 Bi 0.20966797162872 0.75000000000000 0.80310320006186 208.980 20 Bi 0.24582774498424 0.75000000000000 0.48232745729707 208.980 21 S 0.13558259876433 0.25000000000000 0.52320354170714 32.065 22 S 0.63558259876433 0.25000000000000 0.97679645829286 32.065 23 S 0.13784643906497 0.75000000000000 0.93820032955444 32.065 24 S 0.68028085744657 0.75000000000000 0.14782677011285 32.065 25 S 0.86215356093503 0.25000000000000 0.06179967044556 32.065 26 S 0.86441740123567 0.75000000000000 0.47679645829286 32.065 27 S 0.31971914255343 0.25000000000000 0.85217322988715 32.065 28 S 0.19926708031633 0.25000000000000 0.16064483077084 32.065 29 S 0.39499460930911 0.75000000000000 0.25021523252959 32.065 30 S 0.89499460930911 0.75000000000000 0.24978476747041 32.065 31 S 0.60500539069089 0.25000000000000 0.74978476747041 32.065 32 S 0.30073291968367 0.75000000000000 0.66064483077084 32.065 33 S 0.36215356093503 0.25000000000000 0.43820032955444 32.065 34 S 0.10500539069089 0.25000000000000 0.75021523252959 32.065 35 S 0.80073291968367 0.75000000000000 0.83935516922916 32.065 36 S 0.63784643906497 0.75000000000000 0.56179967044556 32.065 37 S 0.18028085744657 0.75000000000000 0.35217322988715 32.065 38 S 0.69926708031633 0.25000000000000 0.33935516922916 32.065 39 S 0.81971914255343 0.25000000000000 0.64782677011285 32.065 40 S 0.36441740123567 0.75000000000000 0.02320354170714 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.465520409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): 1 Cs 0.49511458879876 0.25000000000000 0.87362897819771 132.905 > 1 2 Cs 0.49511458879876 0.58333333333333 0.87362897819771 132.905 > 1 3 Cs 0.49511458879876 0.91666666666667 0.87362897819771 132.905 > 1 4 Cs 0.03405731848357 0.25000000000000 0.11221583866758 132.905 > 4 5 Cs 0.03405731848357 0.58333333333333 0.11221583866758 132.905 > 4 6 Cs 0.03405731848357 0.91666666666667 0.11221583866758 132.905 > 4 7 Cs 0.96594268151643 0.08333333333333 0.88778416133242 132.905 > 7 8 Cs 0.96594268151643 0.41666666666667 0.88778416133242 132.905 > 7 9 Cs 0.96594268151643 0.75000000000000 0.88778416133242 132.905 > 7 10 Cs 0.46594268151643 0.08333333333333 0.61221583866758 132.905 > 10 11 Cs 0.46594268151643 0.41666666666667 0.61221583866758 132.905 > 10 12 Cs 0.46594268151643 0.75000000000000 0.61221583866758 132.905 > 10 13 Cs 0.50488541120124 0.08333333333333 0.12637102180229 132.905 > 13 14 Cs 0.50488541120124 0.41666666666667 0.12637102180229 132.905 > 13 15 Cs 0.50488541120124 0.75000000000000 0.12637102180229 132.905 > 13 16 Cs 0.00488541120124 0.08333333333333 0.37362897819771 132.905 > 16 17 Cs 0.00488541120124 0.41666666666667 0.37362897819771 132.905 > 16 18 Cs 0.00488541120124 0.75000000000000 0.37362897819771 132.905 > 16 19 Cs 0.99511458879876 0.25000000000000 0.62637102180229 132.905 > 19 20 Cs 0.99511458879876 0.58333333333333 0.62637102180229 132.905 > 19 21 Cs 0.99511458879876 0.91666666666667 0.62637102180229 132.905 > 19 22 Cs 0.53405731848357 0.25000000000000 0.38778416133242 132.905 > 22 23 Cs 0.53405731848357 0.58333333333333 0.38778416133242 132.905 > 22 24 Cs 0.53405731848357 0.91666666666667 0.38778416133242 132.905 > 22 25 Cd 0.21072744262959 0.08333333333333 0.64455623663930 112.411 > 25 26 Cd 0.21072744262959 0.41666666666667 0.64455623663930 112.411 > 25 27 Cd 0.21072744262959 0.75000000000000 0.64455623663930 112.411 > 25 28 Cd 0.78927255737041 0.25000000000000 0.35544376336069 112.411 > 28 29 Cd 0.78927255737041 0.58333333333333 0.35544376336069 112.411 > 28 30 Cd 0.78927255737041 0.91666666666667 0.35544376336069 112.411 > 28 31 Cd 0.28927255737041 0.25000000000000 0.14455623663931 112.411 > 31 32 Cd 0.28927255737041 0.58333333333333 0.14455623663931 112.411 > 31 33 Cd 0.28927255737041 0.91666666666667 0.14455623663931 112.411 > 31 34 Cd 0.71072744262959 0.08333333333333 0.85544376336070 112.411 > 34 35 Cd 0.71072744262959 0.41666666666667 0.85544376336070 112.411 > 34 36 Cd 0.71072744262959 0.75000000000000 0.85544376336070 112.411 > 34 37 Bi 0.75417225501576 0.08333333333333 0.51767254270293 208.980 > 37 38 Bi 0.75417225501576 0.41666666666667 0.51767254270293 208.980 > 37 39 Bi 0.75417225501576 0.75000000000000 0.51767254270293 208.980 > 37 40 Bi 0.70966797162872 0.25000000000000 0.69689679993814 208.980 > 40 41 Bi 0.70966797162872 0.58333333333333 0.69689679993814 208.980 > 40 42 Bi 0.70966797162872 0.91666666666667 0.69689679993814 208.980 > 40 43 Bi 0.79033202837128 0.08333333333333 0.19689679993814 208.980 > 43 44 Bi 0.79033202837128 0.41666666666667 0.19689679993814 208.980 > 43 45 Bi 0.79033202837128 0.75000000000000 0.19689679993814 208.980 > 43 46 Bi 0.25417225501576 0.08333333333333 0.98232745729707 208.980 > 46 47 Bi 0.25417225501576 0.41666666666667 0.98232745729707 208.980 > 46 48 Bi 0.25417225501576 0.75000000000000 0.98232745729707 208.980 > 46 49 Bi 0.74582774498424 0.25000000000000 0.01767254270293 208.980 > 49 50 Bi 0.74582774498424 0.58333333333333 0.01767254270293 208.980 > 49 51 Bi 0.74582774498424 0.91666666666667 0.01767254270293 208.980 > 49 52 Bi 0.29033202837128 0.08333333333333 0.30310320006186 208.980 > 52 53 Bi 0.29033202837128 0.41666666666667 0.30310320006186 208.980 > 52 54 Bi 0.29033202837128 0.75000000000000 0.30310320006186 208.980 > 52 55 Bi 0.20966797162872 0.25000000000000 0.80310320006186 208.980 > 55 56 Bi 0.20966797162872 0.58333333333333 0.80310320006186 208.980 > 55 57 Bi 0.20966797162872 0.91666666666667 0.80310320006186 208.980 > 55 58 Bi 0.24582774498424 0.25000000000000 0.48232745729707 208.980 > 58 59 Bi 0.24582774498424 0.58333333333333 0.48232745729707 208.980 > 58 60 Bi 0.24582774498424 0.91666666666667 0.48232745729707 208.980 > 58 61 S 0.13558259876433 0.08333333333333 0.52320354170714 32.065 > 61 62 S 0.13558259876433 0.41666666666667 0.52320354170714 32.065 > 61 63 S 0.13558259876433 0.75000000000000 0.52320354170714 32.065 > 61 64 S 0.63558259876433 0.08333333333333 0.97679645829286 32.065 > 64 65 S 0.63558259876433 0.41666666666667 0.97679645829286 32.065 > 64 66 S 0.63558259876433 0.75000000000000 0.97679645829286 32.065 > 64 67 S 0.13784643906497 0.25000000000000 0.93820032955444 32.065 > 67 68 S 0.13784643906497 0.58333333333333 0.93820032955444 32.065 > 67 69 S 0.13784643906497 0.91666666666667 0.93820032955444 32.065 > 67 70 S 0.68028085744657 0.25000000000000 0.14782677011285 32.065 > 70 71 S 0.68028085744657 0.58333333333333 0.14782677011285 32.065 > 70 72 S 0.68028085744657 0.91666666666667 0.14782677011285 32.065 > 70 73 S 0.86215356093503 0.08333333333333 0.06179967044556 32.065 > 73 74 S 0.86215356093503 0.41666666666667 0.06179967044556 32.065 > 73 75 S 0.86215356093503 0.75000000000000 0.06179967044556 32.065 > 73 76 S 0.86441740123567 0.25000000000000 0.47679645829286 32.065 > 76 77 S 0.86441740123567 0.58333333333333 0.47679645829286 32.065 > 76 78 S 0.86441740123567 0.91666666666667 0.47679645829286 32.065 > 76 79 S 0.31971914255343 0.08333333333333 0.85217322988715 32.065 > 79 80 S 0.31971914255343 0.41666666666667 0.85217322988715 32.065 > 79 81 S 0.31971914255343 0.75000000000000 0.85217322988715 32.065 > 79 82 S 0.19926708031633 0.08333333333333 0.16064483077084 32.065 > 82 83 S 0.19926708031633 0.41666666666667 0.16064483077084 32.065 > 82 84 S 0.19926708031633 0.75000000000000 0.16064483077084 32.065 > 82 85 S 0.39499460930911 0.25000000000000 0.25021523252959 32.065 > 85 86 S 0.39499460930911 0.58333333333333 0.25021523252959 32.065 > 85 87 S 0.39499460930911 0.91666666666667 0.25021523252959 32.065 > 85 88 S 0.89499460930911 0.25000000000000 0.24978476747041 32.065 > 88 89 S 0.89499460930911 0.58333333333333 0.24978476747041 32.065 > 88 90 S 0.89499460930911 0.91666666666667 0.24978476747041 32.065 > 88 91 S 0.60500539069089 0.08333333333333 0.74978476747041 32.065 > 91 92 S 0.60500539069089 0.41666666666667 0.74978476747041 32.065 > 91 93 S 0.60500539069089 0.75000000000000 0.74978476747041 32.065 > 91 94 S 0.30073291968367 0.25000000000000 0.66064483077084 32.065 > 94 95 S 0.30073291968367 0.58333333333333 0.66064483077084 32.065 > 94 96 S 0.30073291968367 0.91666666666667 0.66064483077084 32.065 > 94 97 S 0.36215356093503 0.08333333333333 0.43820032955444 32.065 > 97 98 S 0.36215356093503 0.41666666666667 0.43820032955444 32.065 > 97 99 S 0.36215356093503 0.75000000000000 0.43820032955444 32.065 > 97 100 S 0.10500539069089 0.08333333333333 0.75021523252959 32.065 > 100 101 S 0.10500539069089 0.41666666666667 0.75021523252959 32.065 > 100 102 S 0.10500539069089 0.75000000000000 0.75021523252959 32.065 > 100 103 S 0.80073291968367 0.25000000000000 0.83935516922916 32.065 > 103 104 S 0.80073291968367 0.58333333333333 0.83935516922916 32.065 > 103 105 S 0.80073291968367 0.91666666666667 0.83935516922916 32.065 > 103 106 S 0.63784643906497 0.25000000000000 0.56179967044556 32.065 > 106 107 S 0.63784643906497 0.58333333333333 0.56179967044556 32.065 > 106 108 S 0.63784643906497 0.91666666666667 0.56179967044556 32.065 > 106 109 S 0.18028085744657 0.25000000000000 0.35217322988715 32.065 > 109 110 S 0.18028085744657 0.58333333333333 0.35217322988715 32.065 > 109 111 S 0.18028085744657 0.91666666666667 0.35217322988715 32.065 > 109 112 S 0.69926708031633 0.08333333333333 0.33935516922916 32.065 > 112 113 S 0.69926708031633 0.41666666666667 0.33935516922916 32.065 > 112 114 S 0.69926708031633 0.75000000000000 0.33935516922916 32.065 > 112 115 S 0.81971914255343 0.08333333333333 0.64782677011285 32.065 > 115 116 S 0.81971914255343 0.41666666666667 0.64782677011285 32.065 > 115 117 S 0.81971914255343 0.75000000000000 0.64782677011285 32.065 > 115 118 S 0.36441740123567 0.25000000000000 0.02320354170714 32.065 > 118 119 S 0.36441740123567 0.58333333333333 0.02320354170714 32.065 > 118 120 S 0.36441740123567 0.91666666666667 0.02320354170714 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7833854 0.0000000 0.0000000 0.0000000 8.4169212 0.0000000 0.0000000 0.0000000 8.1579037 -------------------------- Born effective charges -------------------------- 1 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 2 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 3 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 4 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 5 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 6 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 7 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 8 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 9 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 10 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 11 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 12 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 13 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 14 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 15 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 16 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 17 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 18 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 19 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 20 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 21 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 22 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 23 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 24 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 25 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 26 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 27 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 28 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 29 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 30 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 31 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 32 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 33 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 34 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 35 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 36 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 37 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 38 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 39 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 40 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 ---------------------------------------------------------------------------- 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[ 4, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 40, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, 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[ 70, 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[ 82, 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[ 85, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 15:08:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:08:50]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155173469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): 1 Cs 0.49511458879876 0.75000000000000 0.87362897819771 132.905 2 Cs 0.03405731848357 0.75000000000000 0.11221583866758 132.905 3 Cs 0.96594268151643 0.25000000000000 0.88778416133242 132.905 4 Cs 0.46594268151643 0.25000000000000 0.61221583866758 132.905 5 Cs 0.50488541120124 0.25000000000000 0.12637102180229 132.905 6 Cs 0.00488541120124 0.25000000000000 0.37362897819771 132.905 7 Cs 0.99511458879876 0.75000000000000 0.62637102180229 132.905 8 Cs 0.53405731848357 0.75000000000000 0.38778416133242 132.905 9 Cd 0.21072744262959 0.25000000000000 0.64455623663930 112.411 10 Cd 0.78927255737041 0.75000000000000 0.35544376336069 112.411 11 Cd 0.28927255737041 0.75000000000000 0.14455623663931 112.411 12 Cd 0.71072744262959 0.25000000000000 0.85544376336070 112.411 13 Bi 0.75417225501576 0.25000000000000 0.51767254270293 208.980 14 Bi 0.70966797162872 0.75000000000000 0.69689679993814 208.980 15 Bi 0.79033202837128 0.25000000000000 0.19689679993814 208.980 16 Bi 0.25417225501576 0.25000000000000 0.98232745729707 208.980 17 Bi 0.74582774498424 0.75000000000000 0.01767254270293 208.980 18 Bi 0.29033202837128 0.25000000000000 0.30310320006186 208.980 19 Bi 0.20966797162872 0.75000000000000 0.80310320006186 208.980 20 Bi 0.24582774498424 0.75000000000000 0.48232745729707 208.980 21 S 0.13558259876433 0.25000000000000 0.52320354170714 32.065 22 S 0.63558259876433 0.25000000000000 0.97679645829286 32.065 23 S 0.13784643906497 0.75000000000000 0.93820032955444 32.065 24 S 0.68028085744657 0.75000000000000 0.14782677011285 32.065 25 S 0.86215356093503 0.25000000000000 0.06179967044556 32.065 26 S 0.86441740123567 0.75000000000000 0.47679645829286 32.065 27 S 0.31971914255343 0.25000000000000 0.85217322988715 32.065 28 S 0.19926708031633 0.25000000000000 0.16064483077084 32.065 29 S 0.39499460930911 0.75000000000000 0.25021523252959 32.065 30 S 0.89499460930911 0.75000000000000 0.24978476747041 32.065 31 S 0.60500539069089 0.25000000000000 0.74978476747041 32.065 32 S 0.30073291968367 0.75000000000000 0.66064483077084 32.065 33 S 0.36215356093503 0.25000000000000 0.43820032955444 32.065 34 S 0.10500539069089 0.25000000000000 0.75021523252959 32.065 35 S 0.80073291968367 0.75000000000000 0.83935516922916 32.065 36 S 0.63784643906497 0.75000000000000 0.56179967044556 32.065 37 S 0.18028085744657 0.75000000000000 0.35217322988715 32.065 38 S 0.69926708031633 0.25000000000000 0.33935516922916 32.065 39 S 0.81971914255343 0.25000000000000 0.64782677011285 32.065 40 S 0.36441740123567 0.75000000000000 0.02320354170714 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.732175910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.465520409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.372848319999999 Atomic positions (fractional): 1 Cs 0.49511458879876 0.25000000000000 0.87362897819771 132.905 > 1 2 Cs 0.49511458879876 0.58333333333333 0.87362897819771 132.905 > 1 3 Cs 0.49511458879876 0.91666666666667 0.87362897819771 132.905 > 1 4 Cs 0.03405731848357 0.25000000000000 0.11221583866758 132.905 > 4 5 Cs 0.03405731848357 0.58333333333333 0.11221583866758 132.905 > 4 6 Cs 0.03405731848357 0.91666666666667 0.11221583866758 132.905 > 4 7 Cs 0.96594268151643 0.08333333333333 0.88778416133242 132.905 > 7 8 Cs 0.96594268151643 0.41666666666667 0.88778416133242 132.905 > 7 9 Cs 0.96594268151643 0.75000000000000 0.88778416133242 132.905 > 7 10 Cs 0.46594268151643 0.08333333333333 0.61221583866758 132.905 > 10 11 Cs 0.46594268151643 0.41666666666667 0.61221583866758 132.905 > 10 12 Cs 0.46594268151643 0.75000000000000 0.61221583866758 132.905 > 10 13 Cs 0.50488541120124 0.08333333333333 0.12637102180229 132.905 > 13 14 Cs 0.50488541120124 0.41666666666667 0.12637102180229 132.905 > 13 15 Cs 0.50488541120124 0.75000000000000 0.12637102180229 132.905 > 13 16 Cs 0.00488541120124 0.08333333333333 0.37362897819771 132.905 > 16 17 Cs 0.00488541120124 0.41666666666667 0.37362897819771 132.905 > 16 18 Cs 0.00488541120124 0.75000000000000 0.37362897819771 132.905 > 16 19 Cs 0.99511458879876 0.25000000000000 0.62637102180229 132.905 > 19 20 Cs 0.99511458879876 0.58333333333333 0.62637102180229 132.905 > 19 21 Cs 0.99511458879876 0.91666666666667 0.62637102180229 132.905 > 19 22 Cs 0.53405731848357 0.25000000000000 0.38778416133242 132.905 > 22 23 Cs 0.53405731848357 0.58333333333333 0.38778416133242 132.905 > 22 24 Cs 0.53405731848357 0.91666666666667 0.38778416133242 132.905 > 22 25 Cd 0.21072744262959 0.08333333333333 0.64455623663930 112.411 > 25 26 Cd 0.21072744262959 0.41666666666667 0.64455623663930 112.411 > 25 27 Cd 0.21072744262959 0.75000000000000 0.64455623663930 112.411 > 25 28 Cd 0.78927255737041 0.25000000000000 0.35544376336069 112.411 > 28 29 Cd 0.78927255737041 0.58333333333333 0.35544376336069 112.411 > 28 30 Cd 0.78927255737041 0.91666666666667 0.35544376336069 112.411 > 28 31 Cd 0.28927255737041 0.25000000000000 0.14455623663931 112.411 > 31 32 Cd 0.28927255737041 0.58333333333333 0.14455623663931 112.411 > 31 33 Cd 0.28927255737041 0.91666666666667 0.14455623663931 112.411 > 31 34 Cd 0.71072744262959 0.08333333333333 0.85544376336070 112.411 > 34 35 Cd 0.71072744262959 0.41666666666667 0.85544376336070 112.411 > 34 36 Cd 0.71072744262959 0.75000000000000 0.85544376336070 112.411 > 34 37 Bi 0.75417225501576 0.08333333333333 0.51767254270293 208.980 > 37 38 Bi 0.75417225501576 0.41666666666667 0.51767254270293 208.980 > 37 39 Bi 0.75417225501576 0.75000000000000 0.51767254270293 208.980 > 37 40 Bi 0.70966797162872 0.25000000000000 0.69689679993814 208.980 > 40 41 Bi 0.70966797162872 0.58333333333333 0.69689679993814 208.980 > 40 42 Bi 0.70966797162872 0.91666666666667 0.69689679993814 208.980 > 40 43 Bi 0.79033202837128 0.08333333333333 0.19689679993814 208.980 > 43 44 Bi 0.79033202837128 0.41666666666667 0.19689679993814 208.980 > 43 45 Bi 0.79033202837128 0.75000000000000 0.19689679993814 208.980 > 43 46 Bi 0.25417225501576 0.08333333333333 0.98232745729707 208.980 > 46 47 Bi 0.25417225501576 0.41666666666667 0.98232745729707 208.980 > 46 48 Bi 0.25417225501576 0.75000000000000 0.98232745729707 208.980 > 46 49 Bi 0.74582774498424 0.25000000000000 0.01767254270293 208.980 > 49 50 Bi 0.74582774498424 0.58333333333333 0.01767254270293 208.980 > 49 51 Bi 0.74582774498424 0.91666666666667 0.01767254270293 208.980 > 49 52 Bi 0.29033202837128 0.08333333333333 0.30310320006186 208.980 > 52 53 Bi 0.29033202837128 0.41666666666667 0.30310320006186 208.980 > 52 54 Bi 0.29033202837128 0.75000000000000 0.30310320006186 208.980 > 52 55 Bi 0.20966797162872 0.25000000000000 0.80310320006186 208.980 > 55 56 Bi 0.20966797162872 0.58333333333333 0.80310320006186 208.980 > 55 57 Bi 0.20966797162872 0.91666666666667 0.80310320006186 208.980 > 55 58 Bi 0.24582774498424 0.25000000000000 0.48232745729707 208.980 > 58 59 Bi 0.24582774498424 0.58333333333333 0.48232745729707 208.980 > 58 60 Bi 0.24582774498424 0.91666666666667 0.48232745729707 208.980 > 58 61 S 0.13558259876433 0.08333333333333 0.52320354170714 32.065 > 61 62 S 0.13558259876433 0.41666666666667 0.52320354170714 32.065 > 61 63 S 0.13558259876433 0.75000000000000 0.52320354170714 32.065 > 61 64 S 0.63558259876433 0.08333333333333 0.97679645829286 32.065 > 64 65 S 0.63558259876433 0.41666666666667 0.97679645829286 32.065 > 64 66 S 0.63558259876433 0.75000000000000 0.97679645829286 32.065 > 64 67 S 0.13784643906497 0.25000000000000 0.93820032955444 32.065 > 67 68 S 0.13784643906497 0.58333333333333 0.93820032955444 32.065 > 67 69 S 0.13784643906497 0.91666666666667 0.93820032955444 32.065 > 67 70 S 0.68028085744657 0.25000000000000 0.14782677011285 32.065 > 70 71 S 0.68028085744657 0.58333333333333 0.14782677011285 32.065 > 70 72 S 0.68028085744657 0.91666666666667 0.14782677011285 32.065 > 70 73 S 0.86215356093503 0.08333333333333 0.06179967044556 32.065 > 73 74 S 0.86215356093503 0.41666666666667 0.06179967044556 32.065 > 73 75 S 0.86215356093503 0.75000000000000 0.06179967044556 32.065 > 73 76 S 0.86441740123567 0.25000000000000 0.47679645829286 32.065 > 76 77 S 0.86441740123567 0.58333333333333 0.47679645829286 32.065 > 76 78 S 0.86441740123567 0.91666666666667 0.47679645829286 32.065 > 76 79 S 0.31971914255343 0.08333333333333 0.85217322988715 32.065 > 79 80 S 0.31971914255343 0.41666666666667 0.85217322988715 32.065 > 79 81 S 0.31971914255343 0.75000000000000 0.85217322988715 32.065 > 79 82 S 0.19926708031633 0.08333333333333 0.16064483077084 32.065 > 82 83 S 0.19926708031633 0.41666666666667 0.16064483077084 32.065 > 82 84 S 0.19926708031633 0.75000000000000 0.16064483077084 32.065 > 82 85 S 0.39499460930911 0.25000000000000 0.25021523252959 32.065 > 85 86 S 0.39499460930911 0.58333333333333 0.25021523252959 32.065 > 85 87 S 0.39499460930911 0.91666666666667 0.25021523252959 32.065 > 85 88 S 0.89499460930911 0.25000000000000 0.24978476747041 32.065 > 88 89 S 0.89499460930911 0.58333333333333 0.24978476747041 32.065 > 88 90 S 0.89499460930911 0.91666666666667 0.24978476747041 32.065 > 88 91 S 0.60500539069089 0.08333333333333 0.74978476747041 32.065 > 91 92 S 0.60500539069089 0.41666666666667 0.74978476747041 32.065 > 91 93 S 0.60500539069089 0.75000000000000 0.74978476747041 32.065 > 91 94 S 0.30073291968367 0.25000000000000 0.66064483077084 32.065 > 94 95 S 0.30073291968367 0.58333333333333 0.66064483077084 32.065 > 94 96 S 0.30073291968367 0.91666666666667 0.66064483077084 32.065 > 94 97 S 0.36215356093503 0.08333333333333 0.43820032955444 32.065 > 97 98 S 0.36215356093503 0.41666666666667 0.43820032955444 32.065 > 97 99 S 0.36215356093503 0.75000000000000 0.43820032955444 32.065 > 97 100 S 0.10500539069089 0.08333333333333 0.75021523252959 32.065 > 100 101 S 0.10500539069089 0.41666666666667 0.75021523252959 32.065 > 100 102 S 0.10500539069089 0.75000000000000 0.75021523252959 32.065 > 100 103 S 0.80073291968367 0.25000000000000 0.83935516922916 32.065 > 103 104 S 0.80073291968367 0.58333333333333 0.83935516922916 32.065 > 103 105 S 0.80073291968367 0.91666666666667 0.83935516922916 32.065 > 103 106 S 0.63784643906497 0.25000000000000 0.56179967044556 32.065 > 106 107 S 0.63784643906497 0.58333333333333 0.56179967044556 32.065 > 106 108 S 0.63784643906497 0.91666666666667 0.56179967044556 32.065 > 106 109 S 0.18028085744657 0.25000000000000 0.35217322988715 32.065 > 109 110 S 0.18028085744657 0.58333333333333 0.35217322988715 32.065 > 109 111 S 0.18028085744657 0.91666666666667 0.35217322988715 32.065 > 109 112 S 0.69926708031633 0.08333333333333 0.33935516922916 32.065 > 112 113 S 0.69926708031633 0.41666666666667 0.33935516922916 32.065 > 112 114 S 0.69926708031633 0.75000000000000 0.33935516922916 32.065 > 112 115 S 0.81971914255343 0.08333333333333 0.64782677011285 32.065 > 115 116 S 0.81971914255343 0.41666666666667 0.64782677011285 32.065 > 115 117 S 0.81971914255343 0.75000000000000 0.64782677011285 32.065 > 115 118 S 0.36441740123567 0.25000000000000 0.02320354170714 32.065 > 118 119 S 0.36441740123567 0.58333333333333 0.02320354170714 32.065 > 118 120 S 0.36441740123567 0.91666666666667 0.02320354170714 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7833854 0.0000000 0.0000000 0.0000000 8.4169212 0.0000000 0.0000000 0.0000000 8.1579037 -------------------------- Born effective charges -------------------------- 1 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 2 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 3 Cs 2.1691536 0.0000000 -0.2425027 0.0000000 1.1063626 0.0000000 -0.0851829 0.0000000 1.1377674 4 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 5 Cs 2.0359336 0.0000000 -0.2923732 0.0000000 1.1467326 0.0000000 -0.1249461 0.0000000 1.2991896 6 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 7 Cs 2.0359336 0.0000000 0.2923732 0.0000000 1.1467326 0.0000000 0.1249461 0.0000000 1.2991896 8 Cs 2.1691536 0.0000000 0.2425027 0.0000000 1.1063626 0.0000000 0.0851829 0.0000000 1.1377674 9 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 10 Cd 0.7971963 0.0000000 0.0101153 0.0000000 2.2220509 0.0000000 0.1820526 0.0000000 2.7376461 11 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 12 Cd 0.7971963 0.0000000 -0.0101153 0.0000000 2.2220509 0.0000000 -0.1820526 0.0000000 2.7376461 13 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 14 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 15 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 16 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 17 Bi 1.5851977 0.0000000 0.4626554 0.0000000 6.4666869 0.0000000 1.0103992 0.0000000 4.5253107 18 Bi 1.7087030 0.0000000 -0.0585985 0.0000000 6.4042708 0.0000000 -0.0626004 0.0000000 5.2716453 19 Bi 1.7087030 0.0000000 0.0585985 0.0000000 6.4042708 0.0000000 0.0626004 0.0000000 5.2716453 20 Bi 1.5851977 0.0000000 -0.4626554 0.0000000 6.4666869 0.0000000 -1.0103992 0.0000000 4.5253107 21 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 22 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 23 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 24 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 25 S -1.8698736 0.0000000 0.1377045 0.0000000 -3.3697888 0.0000000 0.0152338 0.0000000 -3.2787400 26 S -1.6862762 0.0000000 0.1466156 0.0000000 -4.1126843 0.0000000 0.5015346 0.0000000 -2.3325971 27 S -1.4438869 0.0000000 -0.2402205 0.0000000 -3.3178777 0.0000000 -0.0964526 0.0000000 -2.8244880 28 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 29 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 30 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 31 S -1.8058835 0.0000000 0.1839600 0.0000000 -4.0055273 0.0000000 0.4069315 0.0000000 -2.1692535 32 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 33 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 34 S -1.8058835 0.0000000 -0.1839600 0.0000000 -4.0055273 0.0000000 -0.4069315 0.0000000 -2.1692535 35 S -1.4902640 0.0000000 -0.3255224 0.0000000 -2.5402255 0.0000000 -0.6261381 0.0000000 -4.3664806 36 S -1.8698736 0.0000000 -0.1377045 0.0000000 -3.3697888 0.0000000 -0.0152338 0.0000000 -3.2787400 37 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 38 S -1.4902640 0.0000000 0.3255224 0.0000000 -2.5402255 0.0000000 0.6261381 0.0000000 -4.3664806 39 S -1.4438869 0.0000000 0.2402205 0.0000000 -3.3178777 0.0000000 0.0964526 0.0000000 -2.8244880 40 S -1.6862762 0.0000000 -0.1466156 0.0000000 -4.1126843 0.0000000 -0.5015346 0.0000000 -2.3325971 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 317, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.614 ( 0.000 0.000 0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.445 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.523 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.761 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.132 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.830 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.900 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.203 ( 0.000 0.000 0.000) 0.000 8.579 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 13.560 0.000 0.000) 13.560 0.358 ( 15.469 0.000 0.000) 15.469 0.566 ( -9.824 0.000 0.000) 9.824 0.599 ( 24.059 0.000 0.000) 24.059 0.627 ( -9.356 0.000 0.000) 9.356 0.736 ( 9.086 0.000 0.000) 9.086 0.909 ( -0.456 0.000 0.000) 0.456 0.921 ( 3.391 0.000 0.000) 3.391 0.971 ( 1.508 0.000 0.000) 1.508 0.977 ( -4.526 0.000 0.000) 4.526 1.003 ( -4.977 0.000 0.000) 4.977 1.033 ( -2.714 0.000 0.000) 2.714 1.069 ( -3.200 0.000 0.000) 3.200 1.164 ( -17.118 0.000 0.000) 17.118 1.187 ( 8.042 0.000 0.000) 8.042 1.189 ( 1.219 0.000 0.000) 1.219 1.205 ( -0.535 0.000 0.000) 0.535 1.242 ( 5.317 0.000 0.000) 5.317 1.302 ( 0.435 0.000 0.000) 0.435 1.313 ( 1.732 0.000 0.000) 1.732 1.342 ( -0.893 0.000 0.000) 0.893 1.379 ( 1.082 0.000 0.000) 1.082 1.381 ( -2.492 0.000 0.000) 2.492 1.382 ( -1.344 0.000 0.000) 1.344 1.407 ( -1.314 0.000 0.000) 1.314 1.423 ( -7.184 0.000 0.000) 7.184 1.444 ( 0.838 0.000 0.000) 0.838 1.454 ( 0.335 0.000 0.000) 0.335 1.466 ( -0.978 0.000 0.000) 0.978 1.482 ( 0.832 0.000 0.000) 0.832 1.495 ( -0.338 0.000 0.000) 0.338 1.516 ( -1.738 0.000 0.000) 1.738 1.579 ( 5.241 0.000 0.000) 5.241 1.730 ( 3.317 0.000 0.000) 3.317 1.745 ( -6.839 0.000 0.000) 6.839 1.783 ( 0.926 0.000 0.000) 0.926 1.808 ( -3.056 0.000 0.000) 3.056 1.821 ( -2.541 0.000 0.000) 2.541 1.878 ( 1.761 0.000 0.000) 1.761 1.903 ( 3.175 0.000 0.000) 3.175 1.944 ( 1.169 0.000 0.000) 1.169 2.028 ( -4.632 0.000 0.000) 4.632 2.033 ( 0.102 0.000 0.000) 0.102 2.035 ( -0.126 0.000 0.000) 0.126 2.036 ( -0.122 0.000 0.000) 0.122 2.055 ( 0.291 0.000 0.000) 0.291 2.062 ( -0.280 0.000 0.000) 0.280 2.064 ( -2.055 0.000 0.000) 2.055 2.250 ( 2.698 0.000 0.000) 2.698 2.280 ( -0.077 0.000 0.000) 0.077 2.336 ( 0.684 0.000 0.000) 0.684 2.342 ( -0.022 0.000 0.000) 0.022 2.547 ( 10.702 0.000 0.000) 10.702 2.679 ( -1.672 0.000 0.000) 1.672 2.685 ( 1.658 0.000 0.000) 1.658 2.786 ( -6.934 0.000 0.000) 6.934 2.877 ( -0.083 0.000 0.000) 0.083 2.901 ( -2.021 0.000 0.000) 2.021 2.986 ( 1.490 0.000 0.000) 1.490 2.989 ( 1.261 0.000 0.000) 1.261 3.001 ( 1.887 0.000 0.000) 1.887 3.037 ( -1.236 0.000 0.000) 1.236 3.129 ( 0.970 0.000 0.000) 0.970 3.152 ( -0.999 0.000 0.000) 0.999 3.214 ( 0.294 0.000 0.000) 0.294 3.221 ( -0.273 0.000 0.000) 0.273 3.796 ( 0.335 0.000 0.000) 0.335 3.796 ( 3.711 0.000 0.000) 3.711 3.804 ( -0.345 0.000 0.000) 0.345 3.835 ( 0.239 0.000 0.000) 0.239 3.841 ( -0.220 0.000 0.000) 0.220 3.882 ( -3.626 0.000 0.000) 3.626 5.450 ( 0.868 0.000 0.000) 0.868 5.454 ( 0.462 0.000 0.000) 0.462 5.663 ( 1.022 0.000 0.000) 1.022 5.665 ( 1.195 0.000 0.000) 1.195 5.675 ( 0.780 0.000 0.000) 0.780 5.706 ( -1.711 0.000 0.000) 1.711 5.918 ( 0.003 0.000 0.000) 0.003 5.919 ( -0.087 0.000 0.000) 0.087 5.921 ( 0.090 0.000 0.000) 0.090 5.922 ( -0.037 0.000 0.000) 0.037 6.277 ( 0.152 0.000 0.000) 0.152 6.281 ( -0.222 0.000 0.000) 0.222 6.294 ( 0.888 0.000 0.000) 0.888 6.305 ( 0.052 0.000 0.000) 0.052 6.306 ( 0.034 0.000 0.000) 0.034 6.363 ( -4.889 0.000 0.000) 4.889 6.539 ( 1.801 0.000 0.000) 1.801 6.555 ( 0.580 0.000 0.000) 0.580 6.592 ( 2.222 0.000 0.000) 2.222 6.646 ( -2.997 0.000 0.000) 2.997 6.726 ( -1.062 0.000 0.000) 1.062 6.767 ( -3.856 0.000 0.000) 3.856 6.845 ( 3.357 0.000 0.000) 3.357 6.885 ( -0.191 0.000 0.000) 0.191 7.041 ( 1.106 0.000 0.000) 1.106 7.067 ( -1.113 0.000 0.000) 1.113 7.106 ( 1.144 0.000 0.000) 1.144 7.118 ( 0.378 0.000 0.000) 0.378 7.148 ( 3.970 0.000 0.000) 3.970 7.258 ( -5.033 0.000 0.000) 5.033 7.483 ( 2.023 0.000 0.000) 2.023 7.524 ( -1.590 0.000 0.000) 1.590 7.645 ( 0.024 0.000 0.000) 0.024 7.646 ( -0.042 0.000 0.000) 0.042 7.675 ( 0.062 0.000 0.000) 0.062 7.676 ( -0.034 0.000 0.000) 0.034 7.837 ( 0.728 0.000 0.000) 0.728 7.863 ( -1.705 0.000 0.000) 1.705 7.910 ( 1.487 0.000 0.000) 1.487 7.934 ( -0.437 0.000 0.000) 0.437 7.981 ( 2.013 0.000 0.000) 2.013 8.011 ( -1.267 0.000 0.000) 1.267 8.012 ( 0.894 0.000 0.000) 0.894 8.042 ( -0.967 0.000 0.000) 0.967 8.191 ( -0.036 0.000 0.000) 0.036 8.197 ( -0.449 0.000 0.000) 0.449 8.604 ( 2.232 0.000 0.000) 2.232 8.661 ( -2.655 0.000 0.000) 2.655 ======================= Grid point 3 (3/28) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 16.786 0.000) 16.786 0.427 ( 0.000 20.443 0.000) 20.443 0.601 ( 0.000 27.018 0.000) 27.018 0.726 ( 0.000 10.509 0.000) 10.509 0.801 ( 0.000 8.197 0.000) 8.197 0.854 ( 0.000 9.894 0.000) 9.894 0.863 ( 0.000 -1.115 0.000) 1.115 0.968 ( 0.000 2.342 0.000) 2.342 0.985 ( 0.000 -2.996 0.000) 2.996 1.024 ( 0.000 9.675 0.000) 9.675 1.032 ( 0.000 1.660 0.000) 1.660 1.040 ( 0.000 -2.910 0.000) 2.910 1.068 ( 0.000 0.994 0.000) 0.994 1.210 ( 0.000 5.091 0.000) 5.091 1.212 ( 0.000 -4.550 0.000) 4.550 1.223 ( 0.000 2.074 0.000) 2.074 1.255 ( 0.000 7.075 0.000) 7.075 1.304 ( 0.000 3.291 0.000) 3.291 1.317 ( 0.000 5.885 0.000) 5.885 1.326 ( 0.000 1.393 0.000) 1.393 1.368 ( 0.000 2.909 0.000) 2.909 1.384 ( 0.000 2.752 0.000) 2.752 1.439 ( 0.000 -0.263 0.000) 0.263 1.458 ( 0.000 1.867 0.000) 1.867 1.474 ( 0.000 5.190 0.000) 5.190 1.480 ( 0.000 2.738 0.000) 2.738 1.504 ( 0.000 1.575 0.000) 1.575 1.511 ( 0.000 5.130 0.000) 5.130 1.530 ( 0.000 1.396 0.000) 1.396 1.589 ( 0.000 3.707 0.000) 3.707 1.597 ( 0.000 9.906 0.000) 9.906 1.633 ( 0.000 9.463 0.000) 9.463 1.692 ( 0.000 1.483 0.000) 1.483 1.693 ( 0.000 8.488 0.000) 8.488 1.782 ( 0.000 2.591 0.000) 2.591 1.808 ( 0.000 -1.176 0.000) 1.176 1.821 ( 0.000 0.310 0.000) 0.310 1.831 ( 0.000 3.763 0.000) 3.763 1.907 ( 0.000 1.049 0.000) 1.049 1.937 ( 0.000 0.568 0.000) 0.568 1.939 ( 0.000 3.177 0.000) 3.177 2.006 ( 0.000 2.111 0.000) 2.111 2.067 ( 0.000 -1.418 0.000) 1.418 2.069 ( 0.000 -1.894 0.000) 1.894 2.093 ( 0.000 1.872 0.000) 1.872 2.104 ( 0.000 5.351 0.000) 5.351 2.105 ( 0.000 4.530 0.000) 4.530 2.146 ( 0.000 6.184 0.000) 6.184 2.248 ( 0.000 5.043 0.000) 5.043 2.264 ( 0.000 -0.977 0.000) 0.977 2.279 ( 0.000 -3.206 0.000) 3.206 2.301 ( 0.000 -0.573 0.000) 0.573 2.330 ( 0.000 1.640 0.000) 1.640 2.529 ( 0.000 -0.176 0.000) 0.176 2.666 ( 0.000 0.083 0.000) 0.083 2.684 ( 0.000 -0.699 0.000) 0.699 2.833 ( 0.000 -4.250 0.000) 4.250 2.852 ( 0.000 -3.754 0.000) 3.754 2.880 ( 0.000 -0.631 0.000) 0.631 2.921 ( 0.000 -0.193 0.000) 0.193 2.960 ( 0.000 0.235 0.000) 0.235 3.039 ( 0.000 -0.584 0.000) 0.584 3.181 ( 0.000 -0.702 0.000) 0.702 3.193 ( 0.000 1.127 0.000) 1.127 3.849 ( 0.000 28.186 0.000) 28.186 3.920 ( 0.000 17.516 0.000) 17.516 4.000 ( 0.000 21.632 0.000) 21.632 4.058 ( 0.000 20.114 0.000) 20.114 4.191 ( 0.000 47.947 0.000) 47.947 4.193 ( 0.000 29.714 0.000) 29.714 4.264 ( 0.000 26.112 0.000) 26.112 5.273 ( 0.000 -16.432 0.000) 16.432 5.317 ( 0.000 -13.880 0.000) 13.880 5.396 ( 0.000 -18.445 0.000) 18.445 5.401 ( 0.000 -17.812 0.000) 17.812 5.405 ( 0.000 -16.564 0.000) 16.564 5.486 ( 0.000 -16.383 0.000) 16.383 5.748 ( 0.000 -22.775 0.000) 22.775 5.862 ( 0.000 -23.123 0.000) 23.123 5.929 ( 0.000 2.016 0.000) 2.016 6.052 ( 0.000 5.294 0.000) 5.294 6.063 ( 0.000 1.688 0.000) 1.688 6.114 ( 0.000 3.064 0.000) 3.064 6.211 ( 0.000 -4.850 0.000) 4.850 6.216 ( 0.000 -4.611 0.000) 4.611 6.407 ( 0.000 -3.305 0.000) 3.305 6.457 ( 0.000 2.556 0.000) 2.556 6.476 ( 0.000 -2.132 0.000) 2.132 6.515 ( 0.000 -1.148 0.000) 1.148 6.541 ( 0.000 0.884 0.000) 0.884 6.593 ( 0.000 -3.253 0.000) 3.253 6.663 ( 0.000 -5.466 0.000) 5.466 6.744 ( 0.000 -1.626 0.000) 1.626 6.779 ( 0.000 0.105 0.000) 0.105 6.805 ( 0.000 -3.872 0.000) 3.872 6.809 ( 0.000 -6.095 0.000) 6.095 6.900 ( 0.000 -2.360 0.000) 2.360 7.012 ( 0.000 -1.687 0.000) 1.687 7.038 ( 0.000 -4.610 0.000) 4.610 7.077 ( 0.000 -5.359 0.000) 5.359 7.109 ( 0.000 2.605 0.000) 2.605 7.178 ( 0.000 0.355 0.000) 0.355 7.276 ( 0.000 -3.654 0.000) 3.654 7.480 ( 0.000 0.306 0.000) 0.306 7.686 ( 0.000 2.062 0.000) 2.062 7.703 ( 0.000 1.163 0.000) 1.163 7.724 ( 0.000 3.075 0.000) 3.075 7.844 ( 0.000 1.643 0.000) 1.643 7.856 ( 0.000 2.764 0.000) 2.764 7.891 ( 0.000 -0.749 0.000) 0.749 7.894 ( 0.000 -2.621 0.000) 2.621 7.909 ( 0.000 1.102 0.000) 1.102 7.991 ( 0.000 -1.259 0.000) 1.259 8.038 ( 0.000 -0.616 0.000) 0.616 8.056 ( 0.000 2.751 0.000) 2.751 8.174 ( 0.000 -1.510 0.000) 1.510 8.175 ( 0.000 -2.495 0.000) 2.495 8.243 ( 0.000 2.586 0.000) 2.586 8.541 ( 0.000 -3.002 0.000) 3.002 8.559 ( 0.000 -2.287 0.000) 2.287 ======================= Grid point 4 (4/28) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 8.343 12.157 0.000) 14.744 0.449 ( 7.395 12.341 0.000) 14.387 0.645 ( -9.829 7.062 0.000) 12.103 0.670 ( -9.620 5.223 0.000) 10.946 0.824 ( 2.436 6.469 0.000) 6.912 0.888 ( 6.375 8.421 0.000) 10.562 0.902 ( 8.981 9.487 0.000) 13.063 0.958 ( -0.957 1.335 0.000) 1.643 0.985 ( -0.694 1.573 0.000) 1.719 1.015 ( -1.770 0.307 0.000) 1.796 1.024 ( 1.423 8.101 0.000) 8.225 1.060 ( 3.341 3.874 0.000) 5.115 1.114 ( 1.604 2.484 0.000) 2.957 1.198 ( -3.944 4.467 0.000) 5.959 1.217 ( 0.592 4.109 0.000) 4.151 1.226 ( 1.928 3.388 0.000) 3.899 1.266 ( -2.746 3.905 0.000) 4.774 1.287 ( 3.052 1.817 0.000) 3.552 1.324 ( -3.676 2.933 0.000) 4.703 1.335 ( -0.149 1.340 0.000) 1.348 1.340 ( -0.315 3.734 0.000) 3.748 1.376 ( 0.063 3.623 0.000) 3.623 1.420 ( -4.037 0.965 0.000) 4.150 1.430 ( -1.731 2.945 0.000) 3.416 1.445 ( 0.561 2.362 0.000) 2.428 1.468 ( -2.895 3.954 0.000) 4.900 1.515 ( -2.952 7.294 0.000) 7.869 1.520 ( 0.992 4.829 0.000) 4.930 1.525 ( 2.084 5.575 0.000) 5.951 1.556 ( -1.194 3.141 0.000) 3.361 1.583 ( 0.694 7.001 0.000) 7.035 1.594 ( -1.304 8.949 0.000) 9.044 1.676 ( 3.771 5.438 0.000) 6.617 1.741 ( 1.703 3.580 0.000) 3.964 1.792 ( -1.217 0.512 0.000) 1.320 1.792 ( -0.077 0.815 0.000) 0.818 1.806 ( -2.940 1.914 0.000) 3.508 1.816 ( -5.828 2.099 0.000) 6.194 1.895 ( 0.724 2.300 0.000) 2.411 1.906 ( 2.690 0.667 0.000) 2.772 1.953 ( 1.572 2.264 0.000) 2.756 2.012 ( 0.949 0.035 0.000) 0.949 2.022 ( -3.707 0.330 0.000) 3.721 2.047 ( -1.811 -1.146 0.000) 2.143 2.095 ( 0.238 3.215 0.000) 3.224 2.101 ( -0.285 4.396 0.000) 4.405 2.108 ( 0.062 4.478 0.000) 4.478 2.120 ( -1.431 4.194 0.000) 4.431 2.278 ( 1.275 3.096 0.000) 3.348 2.281 ( 0.860 1.587 0.000) 1.805 2.309 ( 0.566 -1.221 0.000) 1.346 2.311 ( 0.748 -1.792 0.000) 1.942 2.398 ( 5.893 -1.445 0.000) 6.067 2.501 ( -3.118 -1.614 0.000) 3.511 2.675 ( 0.608 -0.262 0.000) 0.662 2.682 ( -0.084 -0.634 0.000) 0.639 2.822 ( -0.143 -2.800 0.000) 2.803 2.834 ( -1.095 -2.739 0.000) 2.950 2.910 ( 1.701 -1.967 0.000) 2.600 2.929 ( 0.046 -1.558 0.000) 1.559 2.980 ( 1.764 -0.076 0.000) 1.765 3.020 ( -1.651 -0.465 0.000) 1.715 3.186 ( 0.390 -0.251 0.000) 0.464 3.192 ( -0.157 0.665 0.000) 0.683 3.883 ( 1.987 22.388 0.000) 22.476 3.911 ( -0.787 18.486 0.000) 18.503 4.035 ( 2.356 20.480 0.000) 20.615 4.060 ( -0.036 20.084 0.000) 20.084 4.191 ( 0.336 29.588 0.000) 29.590 4.225 ( -2.316 28.468 0.000) 28.562 4.425 ( 23.317 58.381 0.000) 62.866 5.238 ( -39.606 34.744 0.000) 52.686 5.291 ( 1.473 -16.314 0.000) 16.381 5.334 ( -9.716 -0.827 0.000) 9.751 5.407 ( 0.153 -17.371 0.000) 17.372 5.412 ( 0.183 -16.857 0.000) 16.858 5.427 ( -4.560 -11.863 0.000) 12.709 5.462 ( -2.039 -16.479 0.000) 16.605 5.779 ( 2.071 -23.311 0.000) 23.403 5.833 ( -2.392 -23.331 0.000) 23.454 6.043 ( -1.161 6.482 0.000) 6.585 6.048 ( -0.443 5.323 0.000) 5.341 6.078 ( 1.326 2.012 0.000) 2.410 6.116 ( -2.299 2.623 0.000) 3.488 6.213 ( 0.214 -4.522 0.000) 4.527 6.218 ( -0.159 -3.959 0.000) 3.962 6.408 ( 0.810 -1.266 0.000) 1.503 6.445 ( -2.213 -0.839 0.000) 2.367 6.559 ( 1.100 -0.519 0.000) 1.217 6.570 ( 2.026 -1.915 0.000) 2.788 6.584 ( 0.288 0.224 0.000) 0.365 6.624 ( -2.049 -2.649 0.000) 3.349 6.701 ( -1.234 -2.768 0.000) 3.031 6.734 ( -3.078 -3.414 0.000) 4.597 6.807 ( 1.878 -3.795 0.000) 4.234 6.829 ( 0.294 -5.128 0.000) 5.137 7.020 ( 0.717 -2.073 0.000) 2.194 7.029 ( 0.770 -3.825 0.000) 3.902 7.057 ( 1.037 -5.064 0.000) 5.169 7.072 ( -0.430 -5.495 0.000) 5.512 7.132 ( 3.603 -0.397 0.000) 3.625 7.225 ( -4.195 -2.751 0.000) 5.017 7.368 ( 7.858 -4.555 0.000) 9.082 7.462 ( -2.049 -1.580 0.000) 2.587 7.709 ( 0.611 1.382 0.000) 1.511 7.717 ( 2.599 3.138 0.000) 4.075 7.719 ( -0.416 2.550 0.000) 2.583 7.791 ( -3.829 2.791 0.000) 4.739 7.854 ( -0.023 1.776 0.000) 1.777 7.861 ( -0.834 -0.071 0.000) 0.838 7.931 ( 1.461 0.726 0.000) 1.631 7.937 ( 1.425 -1.228 0.000) 1.881 7.990 ( -0.008 -0.754 0.000) 0.754 8.006 ( -1.509 -0.500 0.000) 1.590 8.083 ( 1.238 4.732 0.000) 4.891 8.130 ( -4.401 9.381 0.000) 10.362 8.169 ( -0.221 -1.919 0.000) 1.932 8.172 ( -0.392 -2.299 0.000) 2.333 8.560 ( 1.525 -3.495 0.000) 3.813 8.586 ( -0.223 -4.870 0.000) 4.875 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 13.655 0.000) 13.655 0.796 ( 0.000 14.694 0.000) 14.694 0.885 ( 0.000 3.676 0.000) 3.676 0.941 ( 0.000 11.110 0.000) 11.110 0.954 ( 0.000 2.000 0.000) 2.000 0.963 ( 0.000 11.404 0.000) 11.404 0.969 ( 0.000 -0.020 0.000) 0.020 1.034 ( 0.000 8.929 0.000) 8.929 1.054 ( 0.000 1.845 0.000) 1.845 1.059 ( 0.000 10.019 0.000) 10.019 1.142 ( 0.000 8.569 0.000) 8.569 1.172 ( 0.000 3.065 0.000) 3.065 1.209 ( 0.000 9.855 0.000) 9.855 1.273 ( 0.000 2.224 0.000) 2.224 1.287 ( 0.000 3.536 0.000) 3.536 1.312 ( 0.000 17.784 0.000) 17.784 1.387 ( 0.000 4.686 0.000) 4.686 1.395 ( 0.000 5.087 0.000) 5.087 1.395 ( 0.000 5.153 0.000) 5.153 1.399 ( 0.000 5.575 0.000) 5.575 1.450 ( 0.000 2.639 0.000) 2.639 1.461 ( 0.000 4.243 0.000) 4.243 1.500 ( 0.000 7.127 0.000) 7.127 1.507 ( 0.000 3.385 0.000) 3.385 1.520 ( 0.000 2.291 0.000) 2.291 1.557 ( 0.000 3.205 0.000) 3.205 1.571 ( 0.000 0.365 0.000) 0.365 1.583 ( 0.000 3.574 0.000) 3.574 1.601 ( 0.000 6.653 0.000) 6.653 1.676 ( 0.000 5.414 0.000) 5.414 1.755 ( 0.000 4.449 0.000) 4.449 1.766 ( 0.000 -2.101 0.000) 2.101 1.784 ( 0.000 5.448 0.000) 5.448 1.821 ( 0.000 4.334 0.000) 4.334 1.832 ( 0.000 1.963 0.000) 1.963 1.857 ( 0.000 11.171 0.000) 11.171 1.865 ( 0.000 4.917 0.000) 4.917 1.913 ( 0.000 2.917 0.000) 2.917 1.960 ( 0.000 4.321 0.000) 4.321 1.975 ( 0.000 3.175 0.000) 3.175 2.009 ( 0.000 0.927 0.000) 0.927 2.026 ( 0.000 -2.154 0.000) 2.154 2.058 ( 0.000 2.979 0.000) 2.979 2.141 ( 0.000 2.865 0.000) 2.865 2.161 ( 0.000 11.761 0.000) 11.761 2.186 ( 0.000 2.531 0.000) 2.531 2.193 ( 0.000 2.118 0.000) 2.118 2.206 ( 0.000 -0.390 0.000) 0.390 2.233 ( 0.000 -2.060 0.000) 2.060 2.293 ( 0.000 4.117 0.000) 4.117 2.331 ( 0.000 3.399 0.000) 3.399 2.376 ( 0.000 6.469 0.000) 6.469 2.436 ( 0.000 9.471 0.000) 9.471 2.558 ( 0.000 3.982 0.000) 3.982 2.684 ( 0.000 1.959 0.000) 1.959 2.691 ( 0.000 2.074 0.000) 2.074 2.828 ( 0.000 2.952 0.000) 2.952 2.852 ( 0.000 3.034 0.000) 3.034 2.875 ( 0.000 0.334 0.000) 0.334 2.929 ( 0.000 1.075 0.000) 1.075 2.985 ( 0.000 2.249 0.000) 2.249 3.040 ( 0.000 0.896 0.000) 0.896 3.138 ( 0.000 -3.163 0.000) 3.163 3.166 ( 0.000 -3.047 0.000) 3.047 4.327 ( 0.000 20.765 0.000) 20.765 4.330 ( 0.000 19.192 0.000) 19.192 4.432 ( 0.000 14.169 0.000) 14.169 4.485 ( 0.000 14.730 0.000) 14.730 4.568 ( 0.000 -0.750 0.000) 0.750 4.598 ( 0.000 2.004 0.000) 2.004 4.822 ( 0.000 -22.644 0.000) 22.644 4.869 ( 0.000 -26.595 0.000) 26.595 5.045 ( 0.000 -16.751 0.000) 16.751 5.099 ( 0.000 -4.032 0.000) 4.032 5.162 ( 0.000 18.627 0.000) 18.627 5.167 ( 0.000 -8.284 0.000) 8.284 5.199 ( 0.000 -0.423 0.000) 0.423 5.280 ( 0.000 -13.994 0.000) 13.994 5.442 ( 0.000 -8.598 0.000) 8.598 5.903 ( 0.000 -4.013 0.000) 4.013 6.028 ( 0.000 -4.960 0.000) 4.960 6.089 ( 0.000 -0.392 0.000) 0.392 6.121 ( 0.000 -4.890 0.000) 4.890 6.140 ( 0.000 -1.090 0.000) 1.090 6.208 ( 0.000 2.851 0.000) 2.851 6.296 ( 0.000 -6.009 0.000) 6.009 6.406 ( 0.000 -4.831 0.000) 4.831 6.456 ( 0.000 -3.028 0.000) 3.028 6.468 ( 0.000 -4.090 0.000) 4.090 6.487 ( 0.000 -5.678 0.000) 5.678 6.518 ( 0.000 -4.341 0.000) 4.341 6.528 ( 0.000 -7.042 0.000) 7.042 6.640 ( 0.000 -9.899 0.000) 9.899 6.679 ( 0.000 -5.226 0.000) 5.226 6.700 ( 0.000 -5.462 0.000) 5.462 6.738 ( 0.000 -3.592 0.000) 3.592 6.837 ( 0.000 -3.166 0.000) 3.166 6.910 ( 0.000 -7.370 0.000) 7.370 6.929 ( 0.000 -8.481 0.000) 8.481 6.967 ( 0.000 -2.588 0.000) 2.588 7.167 ( 0.000 -1.245 0.000) 1.245 7.175 ( 0.000 3.378 0.000) 3.378 7.209 ( 0.000 -2.227 0.000) 2.227 7.393 ( 0.000 -9.138 0.000) 9.138 7.680 ( 0.000 -2.520 0.000) 2.520 7.691 ( 0.000 -2.130 0.000) 2.130 7.726 ( 0.000 -2.338 0.000) 2.338 7.817 ( 0.000 -4.717 0.000) 4.717 7.870 ( 0.000 -1.056 0.000) 1.056 7.902 ( 0.000 -1.672 0.000) 1.672 7.922 ( 0.000 2.836 0.000) 2.836 7.934 ( 0.000 5.516 0.000) 5.516 7.959 ( 0.000 -2.069 0.000) 2.069 7.999 ( 0.000 -2.870 0.000) 2.870 8.085 ( 0.000 -2.038 0.000) 2.038 8.112 ( 0.000 -3.460 0.000) 3.460 8.230 ( 0.000 8.598 0.000) 8.598 8.323 ( 0.000 5.578 0.000) 5.578 8.504 ( 0.000 0.273 0.000) 0.273 8.521 ( 0.000 -0.647 0.000) 0.647 ======================= Grid point 7 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 3.078 11.961 0.000) 12.351 0.718 ( -1.502 13.113 0.000) 13.198 0.823 ( -7.759 9.764 0.000) 12.471 0.828 ( -5.057 11.109 0.000) 12.206 0.944 ( 1.385 5.022 0.000) 5.210 0.973 ( -0.307 0.572 0.000) 0.649 0.975 ( -0.546 3.044 0.000) 3.093 0.982 ( -2.440 8.855 0.000) 9.185 1.101 ( 1.778 6.676 0.000) 6.908 1.108 ( 3.609 6.587 0.000) 7.511 1.162 ( 3.126 5.575 0.000) 6.392 1.200 ( -1.938 6.238 0.000) 6.532 1.260 ( 0.463 3.671 0.000) 3.700 1.282 ( -0.228 3.625 0.000) 3.632 1.308 ( 1.649 4.642 0.000) 4.926 1.340 ( -0.161 5.175 0.000) 5.177 1.381 ( 5.182 6.381 0.000) 8.220 1.394 ( -0.200 6.234 0.000) 6.237 1.401 ( -1.057 3.503 0.000) 3.659 1.429 ( 3.487 15.201 0.000) 15.596 1.448 ( 0.846 6.014 0.000) 6.073 1.462 ( 1.129 4.289 0.000) 4.435 1.472 ( -1.603 5.461 0.000) 5.691 1.483 ( -1.273 3.383 0.000) 3.615 1.548 ( 2.572 6.895 0.000) 7.359 1.548 ( -2.043 4.571 0.000) 5.006 1.606 ( 3.111 3.454 0.000) 4.649 1.632 ( 1.075 5.762 0.000) 5.861 1.638 ( -1.504 4.140 0.000) 4.404 1.679 ( 5.931 1.516 0.000) 6.122 1.694 ( -6.519 8.018 0.000) 10.333 1.758 ( -0.526 1.970 0.000) 2.039 1.775 ( -0.943 7.112 0.000) 7.175 1.792 ( -1.435 -0.433 0.000) 1.499 1.794 ( -2.590 3.163 0.000) 4.088 1.830 ( -6.408 4.706 0.000) 7.951 1.858 ( 3.115 4.664 0.000) 5.608 1.915 ( 0.463 4.695 0.000) 4.718 1.947 ( 1.713 3.539 0.000) 3.932 1.982 ( -2.861 4.664 0.000) 5.472 1.995 ( 1.492 0.324 0.000) 1.526 2.013 ( -0.736 -2.188 0.000) 2.308 2.068 ( 0.087 3.951 0.000) 3.952 2.100 ( -3.656 6.773 0.000) 7.696 2.154 ( 0.660 3.194 0.000) 3.262 2.165 ( -0.651 2.754 0.000) 2.830 2.191 ( -0.077 2.537 0.000) 2.538 2.193 ( -0.194 2.598 0.000) 2.605 2.295 ( 2.146 1.103 0.000) 2.413 2.305 ( 0.868 2.114 0.000) 2.286 2.345 ( 1.036 3.508 0.000) 3.658 2.368 ( -0.917 5.272 0.000) 5.351 2.481 ( 3.358 8.282 0.000) 8.937 2.541 ( -1.868 5.448 0.000) 5.760 2.690 ( 0.358 2.017 0.000) 2.049 2.692 ( 0.074 2.089 0.000) 2.091 2.825 ( 0.046 2.873 0.000) 2.874 2.837 ( -0.988 2.867 0.000) 3.032 2.895 ( 1.499 0.186 0.000) 1.511 2.923 ( -0.822 0.605 0.000) 1.021 2.998 ( 1.134 1.915 0.000) 2.225 3.026 ( -1.208 1.218 0.000) 1.716 3.146 ( 0.651 -3.240 0.000) 3.305 3.160 ( -0.555 -3.173 0.000) 3.221 4.329 ( 0.109 20.294 0.000) 20.294 4.330 ( 0.002 19.544 0.000) 19.544 4.450 ( 1.476 13.151 0.000) 13.234 4.478 ( -0.809 13.262 0.000) 13.286 4.573 ( 0.560 1.265 0.000) 1.383 4.589 ( -0.779 2.477 0.000) 2.597 4.836 ( 1.077 -24.318 0.000) 24.342 4.859 ( -0.910 -25.917 0.000) 25.933 5.064 ( 1.520 -17.474 0.000) 17.540 5.097 ( -1.287 -18.470 0.000) 18.515 5.170 ( 0.383 -6.522 0.000) 6.533 5.186 ( -0.998 -2.940 0.000) 3.105 5.318 ( 3.198 -12.243 0.000) 12.654 5.336 ( 14.036 21.723 0.000) 25.863 5.410 ( 0.119 -3.749 0.000) 3.751 5.774 ( -15.893 5.240 0.000) 16.734 6.036 ( 0.659 -4.446 0.000) 4.495 6.070 ( -3.261 -3.290 0.000) 4.632 6.104 ( 1.304 -0.482 0.000) 1.390 6.137 ( -1.267 -1.202 0.000) 1.746 6.209 ( 0.217 3.057 0.000) 3.064 6.244 ( -5.230 4.759 0.000) 7.071 6.326 ( 1.345 -5.543 0.000) 5.703 6.375 ( -2.471 -5.677 0.000) 6.192 6.499 ( 0.802 -4.972 0.000) 5.036 6.514 ( -0.486 -4.460 0.000) 4.486 6.529 ( 0.303 -6.219 0.000) 6.226 6.535 ( 0.628 -4.619 0.000) 4.662 6.613 ( 0.314 -6.004 0.000) 6.013 6.656 ( -2.358 -4.408 0.000) 5.000 6.702 ( 0.551 -6.179 0.000) 6.203 6.713 ( -0.415 -5.405 0.000) 5.420 6.910 ( 1.405 -7.999 0.000) 8.121 6.914 ( 0.253 -8.038 0.000) 8.042 6.942 ( 1.573 -5.766 0.000) 5.977 6.965 ( -0.405 -3.304 0.000) 3.329 7.142 ( 0.755 1.287 0.000) 1.492 7.181 ( -2.218 -1.037 0.000) 2.449 7.280 ( 5.281 -4.806 0.000) 7.140 7.365 ( -2.622 -8.324 0.000) 8.728 7.691 ( 0.988 -2.682 0.000) 2.859 7.714 ( -1.003 -2.475 0.000) 2.671 7.723 ( 2.539 -2.315 0.000) 3.436 7.782 ( -2.674 -3.365 0.000) 4.298 7.878 ( 0.414 -0.572 0.000) 0.706 7.890 ( -0.724 -0.268 0.000) 0.772 7.938 ( 0.894 1.392 0.000) 1.654 7.944 ( 0.576 3.502 0.000) 3.550 7.962 ( 0.376 -2.027 0.000) 2.061 7.982 ( -1.219 -1.741 0.000) 2.126 8.097 ( 0.708 -3.165 0.000) 3.243 8.108 ( -0.351 -3.488 0.000) 3.506 8.242 ( 1.339 8.750 0.000) 8.852 8.287 ( -2.587 7.310 0.000) 7.755 8.513 ( 0.720 -0.147 0.000) 0.735 8.524 ( -0.117 -0.791 0.000) 0.799 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 8.521 0.000) 8.521 0.900 ( 0.000 2.171 0.000) 2.171 1.008 ( 0.000 3.241 0.000) 3.241 1.039 ( 0.000 8.762 0.000) 8.762 1.098 ( 0.000 3.238 0.000) 3.238 1.137 ( 0.000 10.637 0.000) 10.637 1.142 ( 0.000 8.362 0.000) 8.362 1.182 ( 0.000 11.183 0.000) 11.183 1.209 ( 0.000 9.004 0.000) 9.004 1.249 ( 0.000 7.965 0.000) 7.965 1.271 ( 0.000 4.680 0.000) 4.680 1.299 ( 0.000 5.893 0.000) 5.893 1.321 ( 0.000 3.299 0.000) 3.299 1.325 ( 0.000 1.821 0.000) 1.821 1.356 ( 0.000 2.766 0.000) 2.766 1.408 ( 0.000 2.690 0.000) 2.690 1.431 ( 0.000 1.397 0.000) 1.397 1.479 ( 0.000 2.181 0.000) 2.181 1.483 ( 0.000 4.381 0.000) 4.381 1.543 ( 0.000 4.286 0.000) 4.286 1.545 ( 0.000 -0.566 0.000) 0.566 1.562 ( 0.000 5.665 0.000) 5.665 1.573 ( 0.000 2.885 0.000) 2.885 1.609 ( 0.000 3.176 0.000) 3.176 1.615 ( 0.000 6.963 0.000) 6.963 1.649 ( 0.000 4.380 0.000) 4.380 1.649 ( 0.000 7.011 0.000) 7.011 1.709 ( 0.000 4.295 0.000) 4.295 1.721 ( 0.000 -1.788 0.000) 1.788 1.735 ( 0.000 6.173 0.000) 6.173 1.772 ( 0.000 3.443 0.000) 3.443 1.801 ( 0.000 0.823 0.000) 0.823 1.850 ( 0.000 -1.084 0.000) 1.084 1.884 ( 0.000 -2.835 0.000) 2.835 1.911 ( 0.000 4.727 0.000) 4.727 1.944 ( 0.000 15.107 0.000) 15.107 1.965 ( 0.000 1.669 0.000) 1.669 1.969 ( 0.000 -1.881 0.000) 1.881 1.987 ( 0.000 -0.719 0.000) 0.719 2.033 ( 0.000 1.876 0.000) 1.876 2.067 ( 0.000 6.059 0.000) 6.059 2.082 ( 0.000 5.238 0.000) 5.238 2.135 ( 0.000 1.756 0.000) 1.756 2.144 ( 0.000 -2.956 0.000) 2.956 2.174 ( 0.000 -3.079 0.000) 3.079 2.196 ( 0.000 2.545 0.000) 2.545 2.209 ( 0.000 1.646 0.000) 1.646 2.219 ( 0.000 1.566 0.000) 1.566 2.327 ( 0.000 -1.065 0.000) 1.065 2.405 ( 0.000 6.517 0.000) 6.517 2.479 ( 0.000 14.547 0.000) 14.547 2.534 ( 0.000 9.051 0.000) 9.051 2.645 ( 0.000 10.137 0.000) 10.137 2.696 ( 0.000 8.493 0.000) 8.493 2.747 ( 0.000 4.096 0.000) 4.096 2.775 ( 0.000 5.799 0.000) 5.799 2.902 ( 0.000 2.868 0.000) 2.868 2.909 ( 0.000 3.637 0.000) 3.637 2.921 ( 0.000 1.589 0.000) 1.589 2.966 ( 0.000 2.882 0.000) 2.882 3.042 ( 0.000 3.080 0.000) 3.080 3.076 ( 0.000 2.446 0.000) 2.446 3.081 ( 0.000 -0.839 0.000) 0.839 3.099 ( 0.000 -2.439 0.000) 2.439 4.222 ( 0.000 -27.498 0.000) 27.498 4.231 ( 0.000 -25.766 0.000) 25.766 4.254 ( 0.000 -19.456 0.000) 19.456 4.277 ( 0.000 -17.384 0.000) 17.384 4.435 ( 0.000 -19.779 0.000) 19.779 4.478 ( 0.000 -16.922 0.000) 16.922 4.478 ( 0.000 -19.077 0.000) 19.077 4.522 ( 0.000 -16.298 0.000) 16.298 4.961 ( 0.000 9.614 0.000) 9.614 4.964 ( 0.000 10.969 0.000) 10.969 5.167 ( 0.000 10.740 0.000) 10.740 5.195 ( 0.000 10.792 0.000) 10.792 5.368 ( 0.000 0.144 0.000) 0.144 5.430 ( 0.000 -2.965 0.000) 2.965 5.555 ( 0.000 7.118 0.000) 7.118 5.784 ( 0.000 -7.627 0.000) 7.627 5.939 ( 0.000 -3.273 0.000) 3.273 6.024 ( 0.000 -4.350 0.000) 4.350 6.047 ( 0.000 -4.967 0.000) 4.967 6.066 ( 0.000 -6.703 0.000) 6.703 6.214 ( 0.000 -5.441 0.000) 5.441 6.246 ( 0.000 1.639 0.000) 1.639 6.332 ( 0.000 -1.067 0.000) 1.067 6.334 ( 0.000 -9.334 0.000) 9.334 6.340 ( 0.000 -7.944 0.000) 7.944 6.373 ( 0.000 -5.458 0.000) 5.458 6.396 ( 0.000 -7.837 0.000) 7.837 6.414 ( 0.000 -3.096 0.000) 3.096 6.465 ( 0.000 -5.313 0.000) 5.313 6.535 ( 0.000 -6.600 0.000) 6.600 6.586 ( 0.000 -5.893 0.000) 5.893 6.669 ( 0.000 -2.725 0.000) 2.725 6.803 ( 0.000 -2.618 0.000) 2.618 6.804 ( 0.000 0.382 0.000) 0.382 6.804 ( 0.000 -2.200 0.000) 2.200 6.911 ( 0.000 -2.765 0.000) 2.765 7.156 ( 0.000 0.712 0.000) 0.712 7.205 ( 0.000 -5.937 0.000) 5.937 7.207 ( 0.000 2.158 0.000) 2.158 7.231 ( 0.000 2.170 0.000) 2.170 7.606 ( 0.000 -4.397 0.000) 4.397 7.632 ( 0.000 -3.462 0.000) 3.462 7.663 ( 0.000 -3.565 0.000) 3.565 7.716 ( 0.000 -5.187 0.000) 5.187 7.847 ( 0.000 -1.151 0.000) 1.151 7.857 ( 0.000 -2.483 0.000) 2.483 7.909 ( 0.000 -2.648 0.000) 2.648 7.915 ( 0.000 -2.570 0.000) 2.570 7.985 ( 0.000 0.966 0.000) 0.966 8.011 ( 0.000 1.794 0.000) 1.794 8.039 ( 0.000 -1.823 0.000) 1.823 8.049 ( 0.000 -2.521 0.000) 2.521 8.427 ( 0.000 9.938 0.000) 9.938 8.463 ( 0.000 7.950 0.000) 7.950 8.557 ( 0.000 4.172 0.000) 4.172 8.562 ( 0.000 4.944 0.000) 4.944 ======================= Grid point 10 (8/28) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -0.508 5.223 0.000) 5.248 0.893 ( -0.529 7.115 0.000) 7.135 1.018 ( 1.036 4.563 0.000) 4.680 1.045 ( -0.447 7.056 0.000) 7.070 1.053 ( -0.970 10.184 0.000) 10.230 1.071 ( -2.632 10.402 0.000) 10.729 1.133 ( -0.047 9.791 0.000) 9.792 1.167 ( -2.633 9.347 0.000) 9.710 1.238 ( 1.125 6.106 0.000) 6.209 1.240 ( 1.343 5.190 0.000) 5.361 1.264 ( -0.315 4.611 0.000) 4.622 1.282 ( -2.381 4.703 0.000) 5.272 1.361 ( 0.431 3.720 0.000) 3.745 1.372 ( 0.564 4.996 0.000) 5.027 1.391 ( 2.454 3.089 0.000) 3.945 1.393 ( 0.692 2.312 0.000) 2.413 1.440 ( 1.859 2.170 0.000) 2.858 1.464 ( -1.112 2.125 0.000) 2.398 1.494 ( 0.915 3.020 0.000) 3.156 1.500 ( -0.718 1.899 0.000) 2.031 1.544 ( 0.501 5.120 0.000) 5.144 1.581 ( 0.066 4.987 0.000) 4.988 1.614 ( 0.638 7.486 0.000) 7.513 1.631 ( 1.023 2.446 0.000) 2.651 1.662 ( 3.336 2.589 0.000) 4.223 1.666 ( 3.029 1.033 0.000) 3.200 1.680 ( 2.099 5.735 0.000) 6.107 1.717 ( 0.751 3.339 0.000) 3.422 1.722 ( -0.129 -1.783 0.000) 1.788 1.739 ( -1.930 2.910 0.000) 3.492 1.752 ( -0.691 3.858 0.000) 3.919 1.775 ( -1.900 0.825 0.000) 2.072 1.796 ( -2.442 2.147 0.000) 3.252 1.857 ( -4.283 -1.752 0.000) 4.627 1.915 ( 1.387 3.494 0.000) 3.759 1.930 ( -0.865 2.241 0.000) 2.402 1.936 ( -0.078 6.163 0.000) 6.163 1.959 ( -2.223 0.871 0.000) 2.387 1.996 ( 1.815 1.539 0.000) 2.380 2.038 ( 1.145 5.970 0.000) 6.079 2.053 ( -2.260 2.425 0.000) 3.315 2.060 ( -0.903 6.887 0.000) 6.946 2.141 ( 0.551 1.718 0.000) 1.804 2.150 ( -0.018 -1.149 0.000) 1.149 2.192 ( 0.371 2.249 0.000) 2.279 2.201 ( -0.573 2.009 0.000) 2.089 2.224 ( 1.490 1.988 0.000) 2.484 2.229 ( 1.105 0.809 0.000) 1.370 2.333 ( 0.935 0.014 0.000) 0.935 2.374 ( -2.363 4.492 0.000) 5.075 2.497 ( 1.419 12.441 0.000) 12.521 2.525 ( -0.922 9.913 0.000) 9.956 2.667 ( 1.600 9.235 0.000) 9.372 2.692 ( -0.576 8.419 0.000) 8.439 2.757 ( 0.781 4.405 0.000) 4.474 2.771 ( -0.398 5.324 0.000) 5.339 2.905 ( 0.096 3.544 0.000) 3.546 2.912 ( -0.589 2.686 0.000) 2.749 2.922 ( 1.288 2.799 0.000) 3.081 2.953 ( -1.279 2.685 0.000) 2.974 3.050 ( 0.668 2.741 0.000) 2.822 3.065 ( -0.690 1.709 0.000) 1.843 3.084 ( 0.201 -0.643 0.000) 0.674 3.092 ( -0.492 -2.106 0.000) 2.163 4.225 ( 0.200 -26.928 0.000) 26.929 4.229 ( -0.154 -26.014 0.000) 26.014 4.261 ( 0.543 -19.038 0.000) 19.046 4.272 ( -0.400 -17.949 0.000) 17.953 4.445 ( 0.876 -19.544 0.000) 19.563 4.466 ( -0.977 -19.117 0.000) 19.142 4.490 ( 0.982 -16.887 0.000) 16.915 4.512 ( -0.888 -16.652 0.000) 16.675 4.963 ( 0.109 9.973 0.000) 9.973 4.964 ( -0.020 10.649 0.000) 10.649 5.180 ( 1.084 10.828 0.000) 10.882 5.197 ( -0.178 10.921 0.000) 10.923 5.371 ( 0.688 -0.556 0.000) 0.885 5.403 ( -2.002 -1.955 0.000) 2.799 5.629 ( 5.971 2.295 0.000) 6.397 5.746 ( -3.901 -5.623 0.000) 6.844 5.951 ( 1.145 -3.408 0.000) 3.595 5.989 ( -2.251 -4.248 0.000) 4.808 6.056 ( 0.842 -5.502 0.000) 5.566 6.074 ( -0.272 -5.945 0.000) 5.951 6.223 ( 0.797 -4.819 0.000) 4.885 6.250 ( -0.562 -1.426 0.000) 1.533 6.264 ( -1.234 -3.366 0.000) 3.585 6.295 ( -2.335 -0.564 0.000) 2.402 6.383 ( 0.832 -7.701 0.000) 7.746 6.388 ( 0.570 -6.183 0.000) 6.209 6.407 ( 0.223 -8.012 0.000) 8.015 6.408 ( -0.356 -5.122 0.000) 5.134 6.484 ( 2.364 -4.559 0.000) 5.135 6.537 ( -1.381 -4.841 0.000) 5.034 6.585 ( 1.286 -5.117 0.000) 5.276 6.635 ( -2.602 -2.467 0.000) 3.586 6.792 ( 0.251 -2.234 0.000) 2.248 6.800 ( -0.377 -2.290 0.000) 2.321 6.855 ( 2.548 -2.065 0.000) 3.280 6.897 ( -1.340 -2.803 0.000) 3.107 7.163 ( 0.720 0.507 0.000) 0.881 7.184 ( -1.155 -0.714 0.000) 1.358 7.220 ( 0.464 -1.318 0.000) 1.397 7.228 ( -0.273 0.784 0.000) 0.830 7.619 ( 1.180 -4.158 0.000) 4.323 7.648 ( -1.283 -3.766 0.000) 3.978 7.655 ( 1.836 -3.956 0.000) 4.361 7.696 ( -1.716 -4.753 0.000) 5.053 7.850 ( 0.264 -1.522 0.000) 1.544 7.855 ( -0.157 -2.177 0.000) 2.182 7.911 ( 0.140 -2.690 0.000) 2.694 7.914 ( -0.113 -2.643 0.000) 2.645 7.991 ( 0.531 1.137 0.000) 1.254 8.004 ( -0.585 1.518 0.000) 1.627 8.042 ( 0.209 -1.999 0.000) 2.010 8.047 ( -0.220 -2.323 0.000) 2.333 8.432 ( 0.532 9.594 0.000) 9.609 8.449 ( -0.976 8.622 0.000) 8.677 8.562 ( 0.259 4.291 0.000) 4.299 8.564 ( 0.116 4.701 0.000) 4.703 ======================= Grid point 12 (9/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 4.550 0.000) 4.550 1.017 ( 0.000 3.834 0.000) 3.834 1.075 ( 0.000 3.147 0.000) 3.147 1.178 ( 0.000 4.267 0.000) 4.267 1.203 ( 0.000 6.952 0.000) 6.952 1.241 ( 0.000 1.034 0.000) 1.034 1.253 ( 0.000 -0.485 0.000) 0.485 1.290 ( 0.000 3.233 0.000) 3.233 1.312 ( 0.000 -0.216 0.000) 0.216 1.330 ( 0.000 1.226 0.000) 1.226 1.381 ( 0.000 3.848 0.000) 3.848 1.390 ( 0.000 0.771 0.000) 0.771 1.407 ( 0.000 1.268 0.000) 1.268 1.414 ( 0.000 -0.400 0.000) 0.400 1.427 ( 0.000 10.627 0.000) 10.627 1.453 ( 0.000 8.308 0.000) 8.308 1.510 ( 0.000 5.460 0.000) 5.460 1.520 ( 0.000 -0.779 0.000) 0.779 1.520 ( 0.000 4.379 0.000) 4.379 1.562 ( 0.000 1.441 0.000) 1.441 1.599 ( 0.000 1.371 0.000) 1.371 1.611 ( 0.000 -0.522 0.000) 0.522 1.636 ( 0.000 2.846 0.000) 2.846 1.666 ( 0.000 -1.348 0.000) 1.348 1.700 ( 0.000 5.360 0.000) 5.360 1.711 ( 0.000 0.971 0.000) 0.971 1.752 ( 0.000 1.257 0.000) 1.257 1.761 ( 0.000 6.241 0.000) 6.241 1.774 ( 0.000 2.206 0.000) 2.206 1.789 ( 0.000 0.433 0.000) 0.433 1.808 ( 0.000 -1.167 0.000) 1.167 1.818 ( 0.000 -0.339 0.000) 0.339 1.828 ( 0.000 -1.156 0.000) 1.156 1.842 ( 0.000 2.662 0.000) 2.662 1.898 ( 0.000 -4.921 0.000) 4.921 1.905 ( 0.000 -3.030 0.000) 3.030 1.931 ( 0.000 -3.818 0.000) 3.818 1.970 ( 0.000 -0.857 0.000) 0.857 1.982 ( 0.000 -3.413 0.000) 3.413 2.074 ( 0.000 -4.897 0.000) 4.897 2.098 ( 0.000 -1.681 0.000) 1.681 2.116 ( 0.000 0.334 0.000) 0.334 2.137 ( 0.000 0.770 0.000) 0.770 2.155 ( 0.000 2.607 0.000) 2.607 2.233 ( 0.000 0.791 0.000) 0.791 2.240 ( 0.000 3.491 0.000) 3.491 2.279 ( 0.000 3.125 0.000) 3.125 2.288 ( 0.000 -2.243 0.000) 2.243 2.397 ( 0.000 17.416 0.000) 17.416 2.547 ( 0.000 7.379 0.000) 7.379 2.686 ( 0.000 4.129 0.000) 4.129 2.730 ( 0.000 7.709 0.000) 7.709 2.813 ( 0.000 1.804 0.000) 1.804 2.815 ( 0.000 6.485 0.000) 6.485 2.852 ( 0.000 4.718 0.000) 4.718 2.874 ( 0.000 3.100 0.000) 3.100 2.884 ( 0.000 -0.256 0.000) 0.256 2.916 ( 0.000 -1.568 0.000) 1.568 3.004 ( 0.000 5.414 0.000) 5.414 3.049 ( 0.000 3.164 0.000) 3.164 3.107 ( 0.000 4.470 0.000) 4.470 3.136 ( 0.000 5.592 0.000) 5.592 3.139 ( 0.000 5.232 0.000) 5.232 3.148 ( 0.000 5.932 0.000) 5.932 3.699 ( 0.000 -21.852 0.000) 21.852 3.740 ( 0.000 -20.863 0.000) 20.863 3.848 ( 0.000 -19.602 0.000) 19.602 3.919 ( 0.000 -17.219 0.000) 17.219 4.051 ( 0.000 -15.852 0.000) 15.852 4.083 ( 0.000 -17.325 0.000) 17.325 4.106 ( 0.000 -17.769 0.000) 17.769 4.133 ( 0.000 -19.266 0.000) 19.266 5.114 ( 0.000 1.991 0.000) 1.991 5.131 ( 0.000 2.608 0.000) 2.608 5.237 ( 0.000 -8.891 0.000) 8.891 5.238 ( 0.000 -7.960 0.000) 7.960 5.358 ( 0.000 1.945 0.000) 1.945 5.369 ( 0.000 1.006 0.000) 1.006 5.543 ( 0.000 -5.443 0.000) 5.443 5.609 ( 0.000 -9.400 0.000) 9.400 5.888 ( 0.000 -3.366 0.000) 3.366 5.910 ( 0.000 -6.838 0.000) 6.838 5.916 ( 0.000 -7.302 0.000) 7.302 5.957 ( 0.000 -3.044 0.000) 3.044 6.066 ( 0.000 -7.576 0.000) 7.576 6.106 ( 0.000 -11.526 0.000) 11.526 6.147 ( 0.000 -8.831 0.000) 8.831 6.237 ( 0.000 -12.842 0.000) 12.842 6.254 ( 0.000 -2.495 0.000) 2.495 6.283 ( 0.000 1.625 0.000) 1.625 6.288 ( 0.000 -1.228 0.000) 1.228 6.305 ( 0.000 -0.944 0.000) 0.944 6.492 ( 0.000 5.138 0.000) 5.138 6.531 ( 0.000 3.074 0.000) 3.074 6.579 ( 0.000 3.274 0.000) 3.274 6.630 ( 0.000 -1.421 0.000) 1.421 6.814 ( 0.000 2.596 0.000) 2.596 6.819 ( 0.000 3.288 0.000) 3.288 6.851 ( 0.000 3.781 0.000) 3.781 6.894 ( 0.000 1.310 0.000) 1.310 7.189 ( 0.000 2.663 0.000) 2.663 7.198 ( 0.000 3.017 0.000) 3.017 7.270 ( 0.000 1.890 0.000) 1.890 7.278 ( 0.000 4.165 0.000) 4.165 7.517 ( 0.000 -4.323 0.000) 4.323 7.560 ( 0.000 -3.565 0.000) 3.565 7.589 ( 0.000 -3.702 0.000) 3.702 7.614 ( 0.000 -4.906 0.000) 4.906 7.817 ( 0.000 -1.253 0.000) 1.253 7.831 ( 0.000 -0.261 0.000) 0.261 7.863 ( 0.000 -1.783 0.000) 1.783 7.873 ( 0.000 -1.549 0.000) 1.549 8.000 ( 0.000 0.628 0.000) 0.628 8.013 ( 0.000 -1.113 0.000) 1.113 8.018 ( 0.000 -0.361 0.000) 0.361 8.020 ( 0.000 -0.340 0.000) 0.340 8.607 ( 0.000 7.768 0.000) 7.768 8.620 ( 0.000 7.170 0.000) 7.170 8.661 ( 0.000 5.401 0.000) 5.401 8.671 ( 0.000 5.300 0.000) 5.300 ======================= Grid point 13 (10/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.270 4.590 0.000) 4.762 1.007 ( -0.808 4.412 0.000) 4.485 1.102 ( 2.372 3.620 0.000) 4.328 1.171 ( -3.686 3.916 0.000) 5.378 1.193 ( 0.787 3.209 0.000) 3.304 1.200 ( -0.349 3.117 0.000) 3.137 1.287 ( 1.091 2.345 0.000) 2.586 1.307 ( -1.218 3.032 0.000) 3.268 1.322 ( 1.996 5.416 0.000) 5.772 1.322 ( 1.043 1.613 0.000) 1.921 1.383 ( -1.128 2.396 0.000) 2.648 1.394 ( -0.368 6.364 0.000) 6.375 1.406 ( -0.447 3.682 0.000) 3.709 1.415 ( -0.307 0.845 0.000) 0.899 1.433 ( 3.105 1.233 0.000) 3.340 1.473 ( 0.528 3.104 0.000) 3.149 1.504 ( -0.167 2.853 0.000) 2.858 1.506 ( -0.598 3.115 0.000) 3.172 1.526 ( 0.111 1.808 0.000) 1.811 1.535 ( -1.444 2.878 0.000) 3.220 1.610 ( 0.041 0.417 0.000) 0.419 1.621 ( 0.592 -0.895 0.000) 1.073 1.649 ( 0.823 0.403 0.000) 0.916 1.678 ( 1.597 0.250 0.000) 1.616 1.690 ( -2.052 -0.686 0.000) 2.164 1.713 ( 1.347 2.947 0.000) 3.241 1.744 ( -2.479 3.557 0.000) 4.336 1.746 ( -0.977 0.811 0.000) 1.270 1.761 ( -1.498 0.877 0.000) 1.735 1.766 ( -1.455 0.683 0.000) 1.607 1.793 ( 0.605 1.006 0.000) 1.174 1.808 ( 0.937 0.408 0.000) 1.022 1.811 ( -1.064 1.953 0.000) 2.224 1.835 ( -1.272 0.927 0.000) 1.574 1.871 ( 0.643 -2.072 0.000) 2.170 1.900 ( -0.998 -1.844 0.000) 2.097 1.973 ( 1.581 -2.558 0.000) 3.007 1.979 ( 0.639 -1.197 0.000) 1.357 2.027 ( 2.698 -2.216 0.000) 3.491 2.070 ( -0.717 -4.872 0.000) 4.925 2.083 ( -0.224 0.036 0.000) 0.227 2.099 ( -2.008 2.243 0.000) 3.011 2.146 ( 1.266 0.666 0.000) 1.431 2.162 ( -0.289 1.754 0.000) 1.777 2.249 ( 1.097 -0.005 0.000) 1.097 2.254 ( 0.952 1.446 0.000) 1.731 2.274 ( -0.408 2.884 0.000) 2.912 2.276 ( -0.861 -0.336 0.000) 0.925 2.431 ( 3.100 13.610 0.000) 13.959 2.508 ( -3.348 8.619 0.000) 9.246 2.700 ( 0.997 5.299 0.000) 5.392 2.720 ( -0.837 6.996 0.000) 7.046 2.822 ( 0.940 4.142 0.000) 4.248 2.831 ( 1.291 3.982 0.000) 4.186 2.844 ( -0.822 5.459 0.000) 5.520 2.859 ( -1.168 2.644 0.000) 2.891 2.892 ( 0.684 -1.137 0.000) 1.327 2.908 ( -0.719 -1.609 0.000) 1.762 3.016 ( 1.056 4.949 0.000) 5.060 3.039 ( -0.865 3.694 0.000) 3.794 3.102 ( 0.010 4.493 0.000) 4.493 3.116 ( -1.188 5.224 0.000) 5.357 3.148 ( 0.718 6.006 0.000) 6.048 3.156 ( 0.050 5.975 0.000) 5.975 3.710 ( 0.964 -21.619 0.000) 21.640 3.731 ( -0.809 -21.141 0.000) 21.157 3.868 ( 1.599 -18.999 0.000) 19.066 3.903 ( -1.430 -17.833 0.000) 17.891 4.059 ( 0.689 -16.171 0.000) 16.186 4.075 ( -0.685 -16.901 0.000) 16.914 4.113 ( 0.602 -18.099 0.000) 18.109 4.127 ( -0.536 -18.863 0.000) 18.870 5.118 ( 0.380 2.099 0.000) 2.133 5.127 ( -0.357 2.409 0.000) 2.435 5.242 ( 0.297 -9.363 0.000) 9.367 5.242 ( 0.267 -8.791 0.000) 8.795 5.355 ( -0.054 2.500 0.000) 2.500 5.361 ( -0.544 1.912 0.000) 1.988 5.562 ( 1.561 -6.683 0.000) 6.863 5.595 ( -1.257 -8.683 0.000) 8.773 5.886 ( -0.176 -4.364 0.000) 4.368 5.894 ( -1.047 -5.514 0.000) 5.612 5.923 ( 1.549 -5.829 0.000) 6.031 5.958 ( -0.931 -4.849 0.000) 4.938 6.075 ( 0.549 -8.302 0.000) 8.320 6.085 ( -0.793 -9.639 0.000) 9.671 6.173 ( 1.648 -9.944 0.000) 10.079 6.210 ( -1.800 -10.678 0.000) 10.829 6.263 ( 0.447 -2.436 0.000) 2.477 6.273 ( -0.511 -0.296 0.000) 0.591 6.297 ( 0.396 -0.405 0.000) 0.567 6.303 ( -0.201 -0.768 0.000) 0.794 6.514 ( 1.864 4.663 0.000) 5.022 6.555 ( -0.294 3.019 0.000) 3.033 6.561 ( 0.719 2.223 0.000) 2.337 6.608 ( -1.963 -0.586 0.000) 2.049 6.812 ( -0.091 2.848 0.000) 2.850 6.813 ( -0.230 3.388 0.000) 3.396 6.869 ( 1.133 2.833 0.000) 3.052 6.888 ( -0.588 1.787 0.000) 1.881 7.192 ( 0.204 2.631 0.000) 2.639 7.196 ( -0.154 2.805 0.000) 2.809 7.271 ( 0.124 2.605 0.000) 2.608 7.275 ( -0.225 3.747 0.000) 3.754 7.533 ( 1.470 -4.212 0.000) 4.461 7.570 ( -1.650 -3.945 0.000) 4.277 7.575 ( 1.205 -3.894 0.000) 4.076 7.602 ( -1.091 -4.514 0.000) 4.644 7.819 ( 0.265 -1.131 0.000) 1.161 7.827 ( -0.355 -0.691 0.000) 0.777 7.866 ( 0.288 -1.543 0.000) 1.570 7.871 ( -0.138 -1.491 0.000) 1.497 8.002 ( 0.175 0.188 0.000) 0.257 8.008 ( -0.354 -0.624 0.000) 0.717 8.019 ( 0.106 -0.335 0.000) 0.351 8.021 ( -0.021 -0.387 0.000) 0.388 8.609 ( 0.152 7.679 0.000) 7.681 8.614 ( -0.357 7.398 0.000) 7.406 8.666 ( 0.313 5.304 0.000) 5.313 8.671 ( -0.073 5.271 0.000) 5.271 ======================= Grid point 15 (11/28) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.000 2.343 0.000) 2.343 1.071 ( 0.000 5.100 0.000) 5.100 1.140 ( 0.000 3.912 0.000) 3.912 1.199 ( 0.000 -3.484 0.000) 3.484 1.219 ( 0.000 -1.773 0.000) 1.773 1.245 ( 0.000 0.866 0.000) 0.866 1.290 ( 0.000 -0.978 0.000) 0.978 1.307 ( 0.000 -2.204 0.000) 2.204 1.320 ( 0.000 -2.209 0.000) 2.209 1.327 ( 0.000 4.776 0.000) 4.776 1.384 ( 0.000 -1.210 0.000) 1.210 1.388 ( 0.000 0.463 0.000) 0.463 1.397 ( 0.000 -1.163 0.000) 1.163 1.427 ( 0.000 -1.244 0.000) 1.244 1.493 ( 0.000 -3.052 0.000) 3.052 1.506 ( 0.000 -5.525 0.000) 5.525 1.517 ( 0.000 1.912 0.000) 1.912 1.547 ( 0.000 -1.088 0.000) 1.088 1.614 ( 0.000 3.378 0.000) 3.378 1.630 ( 0.000 4.977 0.000) 4.977 1.645 ( 0.000 1.696 0.000) 1.696 1.659 ( 0.000 0.128 0.000) 0.128 1.659 ( 0.000 0.164 0.000) 0.164 1.687 ( 0.000 3.116 0.000) 3.116 1.689 ( 0.000 2.745 0.000) 2.745 1.739 ( 0.000 -0.740 0.000) 0.740 1.740 ( 0.000 1.925 0.000) 1.925 1.766 ( 0.000 -2.264 0.000) 2.264 1.772 ( 0.000 -2.019 0.000) 2.019 1.783 ( 0.000 -0.968 0.000) 0.968 1.800 ( 0.000 2.432 0.000) 2.432 1.803 ( 0.000 -3.199 0.000) 3.199 1.867 ( 0.000 -2.898 0.000) 2.898 1.867 ( 0.000 3.198 0.000) 3.198 1.871 ( 0.000 2.074 0.000) 2.074 1.876 ( 0.000 0.688 0.000) 0.688 1.911 ( 0.000 -0.881 0.000) 0.881 1.912 ( 0.000 0.666 0.000) 0.666 1.971 ( 0.000 0.966 0.000) 0.966 1.994 ( 0.000 -1.673 0.000) 1.673 2.092 ( 0.000 0.394 0.000) 0.394 2.131 ( 0.000 -0.841 0.000) 0.841 2.149 ( 0.000 2.498 0.000) 2.498 2.196 ( 0.000 -0.115 0.000) 0.115 2.234 ( 0.000 -2.751 0.000) 2.751 2.236 ( 0.000 1.462 0.000) 1.462 2.279 ( 0.000 0.739 0.000) 0.739 2.318 ( 0.000 0.798 0.000) 0.798 2.663 ( 0.000 2.798 0.000) 2.798 2.668 ( 0.000 7.471 0.000) 7.471 2.682 ( 0.000 -2.329 0.000) 2.329 2.723 ( 0.000 -3.387 0.000) 3.387 2.834 ( 0.000 0.999 0.000) 0.999 2.861 ( 0.000 -1.687 0.000) 1.687 2.895 ( 0.000 2.167 0.000) 2.167 2.915 ( 0.000 1.743 0.000) 1.743 2.936 ( 0.000 2.587 0.000) 2.587 2.987 ( 0.000 3.717 0.000) 3.717 3.011 ( 0.000 -3.514 0.000) 3.514 3.016 ( 0.000 -4.421 0.000) 4.421 3.254 ( 0.000 7.800 0.000) 7.800 3.259 ( 0.000 5.669 0.000) 5.669 3.273 ( 0.000 5.867 0.000) 5.867 3.289 ( 0.000 7.610 0.000) 7.610 3.425 ( 0.000 -5.058 0.000) 5.058 3.456 ( 0.000 -6.959 0.000) 6.959 3.549 ( 0.000 -9.235 0.000) 9.235 3.639 ( 0.000 -10.477 0.000) 10.477 3.799 ( 0.000 -9.295 0.000) 9.295 3.801 ( 0.000 -10.892 0.000) 10.892 3.802 ( 0.000 -12.567 0.000) 12.567 3.815 ( 0.000 -10.416 0.000) 10.416 5.073 ( 0.000 -3.996 0.000) 3.996 5.074 ( 0.000 -6.140 0.000) 6.140 5.078 ( 0.000 -5.594 0.000) 5.594 5.095 ( 0.000 -4.122 0.000) 4.122 5.336 ( 0.000 -2.086 0.000) 2.086 5.345 ( 0.000 -2.302 0.000) 2.302 5.415 ( 0.000 -6.060 0.000) 6.060 5.433 ( 0.000 -7.451 0.000) 7.451 5.796 ( 0.000 -4.140 0.000) 4.140 5.798 ( 0.000 -4.035 0.000) 4.035 5.803 ( 0.000 -3.796 0.000) 3.796 5.854 ( 0.000 -6.503 0.000) 6.503 5.933 ( 0.000 -4.906 0.000) 4.906 5.953 ( 0.000 -3.501 0.000) 3.501 5.999 ( 0.000 -5.578 0.000) 5.578 6.005 ( 0.000 -8.999 0.000) 8.999 6.305 ( 0.000 5.065 0.000) 5.065 6.340 ( 0.000 2.977 0.000) 2.977 6.342 ( 0.000 4.818 0.000) 4.818 6.356 ( 0.000 4.423 0.000) 4.423 6.569 ( 0.000 1.945 0.000) 1.945 6.579 ( 0.000 1.576 0.000) 1.576 6.603 ( 0.000 -1.314 0.000) 1.314 6.619 ( 0.000 0.390 0.000) 0.390 6.885 ( 0.000 3.856 0.000) 3.856 6.901 ( 0.000 4.056 0.000) 4.056 6.928 ( 0.000 3.170 0.000) 3.170 6.935 ( 0.000 1.864 0.000) 1.864 7.258 ( 0.000 3.118 0.000) 3.118 7.258 ( 0.000 3.249 0.000) 3.249 7.304 ( 0.000 1.201 0.000) 1.201 7.345 ( 0.000 1.653 0.000) 1.653 7.444 ( 0.000 -2.379 0.000) 2.379 7.494 ( 0.000 -2.984 0.000) 2.984 7.519 ( 0.000 -3.078 0.000) 3.078 7.524 ( 0.000 -3.835 0.000) 3.835 7.810 ( 0.000 0.528 0.000) 0.528 7.836 ( 0.000 0.516 0.000) 0.516 7.843 ( 0.000 -0.271 0.000) 0.271 7.850 ( 0.000 -0.915 0.000) 0.915 8.000 ( 0.000 -0.298 0.000) 0.298 8.009 ( 0.000 -0.628 0.000) 0.628 8.012 ( 0.000 0.488 0.000) 0.488 8.018 ( 0.000 0.158 0.000) 0.158 8.730 ( 0.000 4.357 0.000) 4.357 8.735 ( 0.000 4.113 0.000) 4.113 8.751 ( 0.000 3.166 0.000) 3.166 8.756 ( 0.000 2.886 0.000) 2.886 ======================= Grid point 16 (12/28) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.440 1.853 0.000) 1.905 1.079 ( 0.195 4.843 0.000) 4.847 1.150 ( 0.206 2.332 0.000) 2.341 1.160 ( -1.623 -2.557 0.000) 3.029 1.241 ( -0.032 1.981 0.000) 1.981 1.246 ( 0.310 -2.424 0.000) 2.443 1.300 ( 0.213 1.617 0.000) 1.631 1.300 ( 0.918 -4.610 0.000) 4.700 1.327 ( 0.271 -0.097 0.000) 0.287 1.338 ( 0.172 -3.763 0.000) 3.767 1.368 ( 0.341 -0.591 0.000) 0.682 1.385 ( -0.321 -1.788 0.000) 1.817 1.412 ( 0.548 -1.688 0.000) 1.775 1.433 ( -0.305 -2.924 0.000) 2.940 1.474 ( -0.929 0.288 0.000) 0.972 1.486 ( -1.253 -0.254 0.000) 1.279 1.530 ( 1.026 1.481 0.000) 1.802 1.549 ( -0.468 -0.367 0.000) 0.595 1.620 ( 0.727 2.820 0.000) 2.912 1.633 ( 0.234 5.004 0.000) 5.009 1.647 ( -0.446 1.794 0.000) 1.848 1.649 ( -0.931 -2.587 0.000) 2.749 1.657 ( -0.175 3.376 0.000) 3.381 1.661 ( -1.369 5.898 0.000) 6.055 1.697 ( 1.779 0.878 0.000) 1.984 1.735 ( -0.936 -0.857 0.000) 1.269 1.745 ( 0.113 0.433 0.000) 0.447 1.749 ( -0.408 0.518 0.000) 0.660 1.775 ( 0.242 0.945 0.000) 0.976 1.795 ( -1.341 0.910 0.000) 1.620 1.802 ( 1.660 -2.206 0.000) 2.761 1.810 ( 0.276 -0.295 0.000) 0.404 1.845 ( -0.452 1.891 0.000) 1.944 1.849 ( -0.801 -0.558 0.000) 0.976 1.860 ( -0.015 1.441 0.000) 1.441 1.884 ( -0.804 0.636 0.000) 1.025 1.930 ( 1.614 -1.011 0.000) 1.905 1.948 ( -0.714 -1.120 0.000) 1.328 1.963 ( 2.209 -2.408 0.000) 3.268 1.997 ( -0.738 -1.656 0.000) 1.814 2.103 ( 0.829 0.362 0.000) 0.905 2.121 ( -0.784 -0.234 0.000) 0.818 2.171 ( 1.686 2.055 0.000) 2.659 2.197 ( -0.380 0.444 0.000) 0.585 2.226 ( -0.418 0.199 0.000) 0.463 2.229 ( -0.419 -2.209 0.000) 2.249 2.285 ( 0.707 0.610 0.000) 0.934 2.307 ( -1.044 0.550 0.000) 1.180 2.650 ( -0.233 3.739 0.000) 3.746 2.658 ( -0.714 6.438 0.000) 6.478 2.707 ( 1.188 -2.106 0.000) 2.418 2.721 ( -0.234 -3.050 0.000) 3.059 2.846 ( 1.412 0.337 0.000) 1.452 2.875 ( 0.931 0.348 0.000) 0.994 2.884 ( -1.379 0.826 0.000) 1.608 2.895 ( -1.237 2.202 0.000) 2.526 2.951 ( 1.179 3.047 0.000) 3.267 2.976 ( -0.979 3.466 0.000) 3.601 3.011 ( 0.066 -3.826 0.000) 3.827 3.014 ( -0.188 -4.125 0.000) 4.129 3.249 ( 0.260 7.294 0.000) 7.299 3.262 ( -0.812 6.859 0.000) 6.906 3.279 ( 0.924 6.226 0.000) 6.295 3.290 ( -0.126 6.639 0.000) 6.640 3.433 ( 0.616 -5.616 0.000) 5.649 3.448 ( -0.673 -6.550 0.000) 6.585 3.571 ( 1.897 -9.688 0.000) 9.872 3.616 ( -1.928 -10.286 0.000) 10.465 3.801 ( 0.075 -9.701 0.000) 9.701 3.801 ( 0.020 -10.497 0.000) 10.497 3.806 ( 0.390 -11.993 0.000) 11.999 3.814 ( -0.211 -10.921 0.000) 10.923 5.076 ( 0.163 -5.632 0.000) 5.635 5.078 ( -0.034 -5.730 0.000) 5.730 5.079 ( 0.451 -4.434 0.000) 4.457 5.090 ( -0.474 -4.131 0.000) 4.158 5.337 ( 0.152 -2.057 0.000) 2.062 5.342 ( -0.227 -2.164 0.000) 2.176 5.420 ( 0.426 -6.424 0.000) 6.438 5.429 ( -0.334 -7.102 0.000) 7.109 5.793 ( -0.084 -3.809 0.000) 3.810 5.796 ( -0.247 -3.695 0.000) 3.703 5.814 ( 1.116 -4.622 0.000) 4.755 5.841 ( -1.129 -5.992 0.000) 6.097 5.939 ( 0.481 -4.613 0.000) 4.638 5.949 ( -0.338 -3.804 0.000) 3.819 6.000 ( 0.100 -6.484 0.000) 6.485 6.003 ( -0.157 -8.132 0.000) 8.134 6.315 ( 0.745 4.878 0.000) 4.935 6.332 ( -0.786 4.795 0.000) 4.859 6.346 ( 0.475 3.400 0.000) 3.433 6.355 ( -0.257 4.111 0.000) 4.119 6.579 ( 0.838 1.318 0.000) 1.562 6.584 ( 0.354 0.823 0.000) 0.896 6.599 ( -0.320 -0.363 0.000) 0.484 6.607 ( -0.935 0.801 0.000) 1.231 6.888 ( 0.248 3.968 0.000) 3.976 6.895 ( -0.410 4.110 0.000) 4.131 6.933 ( 0.289 2.685 0.000) 2.700 6.936 ( 0.003 2.078 0.000) 2.078 7.258 ( -0.032 3.008 0.000) 3.008 7.258 ( -0.040 3.399 0.000) 3.399 7.314 ( 0.885 1.330 0.000) 1.597 7.334 ( -0.865 1.546 0.000) 1.771 7.460 ( 1.453 -2.580 0.000) 2.961 7.496 ( -1.681 -3.036 0.000) 3.470 7.503 ( 0.758 -3.211 0.000) 3.300 7.519 ( -0.636 -3.532 0.000) 3.589 7.814 ( 0.361 0.519 0.000) 0.633 7.825 ( -0.621 0.464 0.000) 0.775 7.849 ( 0.239 -0.415 0.000) 0.479 7.851 ( 0.044 -0.786 0.000) 0.787 8.001 ( 0.136 -0.053 0.000) 0.146 8.007 ( -0.360 0.337 0.000) 0.493 8.014 ( 0.288 -0.427 0.000) 0.516 8.018 ( -0.083 -0.032 0.000) 0.089 8.731 ( 0.054 4.333 0.000) 4.333 8.733 ( -0.148 4.224 0.000) 4.227 8.753 ( 0.157 3.032 0.000) 3.036 8.756 ( -0.045 2.906 0.000) 2.906 ======================= Grid point 18 (13/28) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -2.271 0.000) 2.271 1.135 ( 0.000 2.271 0.000) 2.271 1.152 ( 0.000 -5.902 0.000) 5.902 1.152 ( 0.000 5.902 0.000) 5.902 1.237 ( 0.000 -3.754 0.000) 3.754 1.237 ( 0.000 3.754 0.000) 3.754 1.253 ( 0.000 -5.000 0.000) 5.000 1.253 ( 0.000 5.000 0.000) 5.000 1.324 ( 0.000 -3.195 0.000) 3.195 1.324 ( 0.000 3.195 0.000) 3.195 1.363 ( 0.000 -1.128 0.000) 1.128 1.363 ( 0.000 1.128 0.000) 1.128 1.419 ( 0.000 -2.659 0.000) 2.659 1.419 ( 0.000 2.659 0.000) 2.659 1.445 ( 0.000 -3.537 0.000) 3.537 1.445 ( 0.000 3.537 0.000) 3.537 1.572 ( 0.000 -3.353 0.000) 3.353 1.572 ( 0.000 3.353 0.000) 3.353 1.574 ( 0.000 -4.331 0.000) 4.331 1.574 ( 0.000 4.331 0.000) 4.331 1.670 ( 0.000 -0.604 0.000) 0.604 1.670 ( 0.000 0.604 0.000) 0.604 1.708 ( 0.000 -2.579 0.000) 2.579 1.708 ( 0.000 2.579 0.000) 2.579 1.715 ( 0.000 -0.612 0.000) 0.612 1.715 ( 0.000 0.612 0.000) 0.612 1.757 ( 0.000 -0.710 0.000) 0.710 1.757 ( 0.000 0.710 0.000) 0.710 1.803 ( 0.000 -2.799 0.000) 2.799 1.803 ( 0.000 2.799 0.000) 2.799 1.809 ( 0.000 -2.711 0.000) 2.711 1.809 ( 0.000 2.711 0.000) 2.711 1.848 ( 0.000 -4.193 0.000) 4.193 1.848 ( 0.000 4.193 0.000) 4.193 1.890 ( 0.000 -0.208 0.000) 0.208 1.890 ( 0.000 0.208 0.000) 0.208 1.913 ( 0.000 -0.359 0.000) 0.359 1.913 ( 0.000 0.359 0.000) 0.359 1.990 ( 0.000 -0.362 0.000) 0.362 1.990 ( 0.000 0.362 0.000) 0.362 2.125 ( 0.000 -3.160 0.000) 3.160 2.125 ( 0.000 3.160 0.000) 3.160 2.144 ( 0.000 -2.747 0.000) 2.747 2.144 ( 0.000 2.747 0.000) 2.747 2.257 ( 0.000 -2.980 0.000) 2.980 2.257 ( 0.000 2.980 0.000) 2.980 2.301 ( 0.000 -2.780 0.000) 2.780 2.301 ( 0.000 2.780 0.000) 2.780 2.664 ( 0.000 -0.800 0.000) 0.800 2.664 ( 0.000 0.800 0.000) 0.800 2.699 ( 0.000 -1.032 0.000) 1.032 2.699 ( 0.000 1.032 0.000) 1.032 2.839 ( 0.000 -0.473 0.000) 0.473 2.839 ( 0.000 0.473 0.000) 0.473 2.922 ( 0.000 -1.035 0.000) 1.035 2.922 ( 0.000 1.035 0.000) 1.035 2.959 ( 0.000 -0.469 0.000) 0.469 2.959 ( 0.000 0.469 0.000) 0.469 2.999 ( 0.000 -1.782 0.000) 1.782 2.999 ( 0.000 1.782 0.000) 1.782 3.334 ( 0.000 -1.014 0.000) 1.014 3.334 ( 0.000 1.014 0.000) 1.014 3.355 ( 0.000 -1.781 0.000) 1.781 3.355 ( 0.000 1.781 0.000) 1.781 3.435 ( 0.000 -3.613 0.000) 3.613 3.435 ( 0.000 3.613 0.000) 3.613 3.466 ( 0.000 -7.402 0.000) 7.402 3.466 ( 0.000 7.402 0.000) 7.402 3.674 ( 0.000 -0.444 0.000) 0.444 3.674 ( 0.000 0.444 0.000) 0.444 3.705 ( 0.000 -0.438 0.000) 0.438 3.705 ( 0.000 0.438 0.000) 0.438 5.018 ( 0.000 -0.479 0.000) 0.479 5.018 ( 0.000 0.479 0.000) 0.479 5.033 ( 0.000 -1.015 0.000) 1.015 5.033 ( 0.000 1.015 0.000) 1.015 5.332 ( 0.000 -2.328 0.000) 2.328 5.332 ( 0.000 2.328 0.000) 2.328 5.332 ( 0.000 -1.723 0.000) 1.723 5.332 ( 0.000 1.723 0.000) 1.723 5.760 ( 0.000 -0.325 0.000) 0.325 5.760 ( 0.000 0.325 0.000) 0.325 5.767 ( 0.000 -1.521 0.000) 1.521 5.767 ( 0.000 1.521 0.000) 1.521 5.896 ( 0.000 -1.669 0.000) 1.669 5.896 ( 0.000 1.669 0.000) 1.669 5.931 ( 0.000 -1.149 0.000) 1.149 5.931 ( 0.000 1.149 0.000) 1.149 6.373 ( 0.000 -0.690 0.000) 0.690 6.373 ( 0.000 0.691 0.000) 0.691 6.407 ( 0.000 -0.369 0.000) 0.369 6.407 ( 0.000 0.369 0.000) 0.369 6.584 ( 0.000 -0.432 0.000) 0.432 6.584 ( 0.000 0.432 0.000) 0.432 6.605 ( 0.000 -1.239 0.000) 1.239 6.605 ( 0.000 1.240 0.000) 1.240 6.943 ( 0.000 -1.399 0.000) 1.399 6.943 ( 0.000 1.399 0.000) 1.399 6.955 ( 0.000 -0.812 0.000) 0.812 6.955 ( 0.000 0.812 0.000) 0.812 7.304 ( 0.000 -1.398 0.000) 1.398 7.304 ( 0.000 1.398 0.000) 1.398 7.323 ( 0.000 -2.829 0.000) 2.829 7.323 ( 0.000 2.829 0.000) 2.829 7.445 ( 0.000 -1.784 0.000) 1.784 7.445 ( 0.000 1.784 0.000) 1.784 7.482 ( 0.000 -0.106 0.000) 0.106 7.482 ( 0.000 0.106 0.000) 0.106 7.829 ( 0.000 -1.142 0.000) 1.142 7.829 ( 0.000 1.142 0.000) 1.142 7.842 ( 0.000 -0.043 0.000) 0.043 7.842 ( 0.000 0.043 0.000) 0.043 8.000 ( 0.000 -0.238 0.000) 0.238 8.000 ( 0.000 0.238 0.000) 0.238 8.019 ( 0.000 -0.166 0.000) 0.166 8.019 ( 0.000 0.166 0.000) 0.166 8.780 ( 0.000 -0.591 0.000) 0.591 8.780 ( 0.000 0.591 0.000) 0.591 8.780 ( 0.000 -0.350 0.000) 0.350 8.780 ( 0.000 0.350 0.000) 0.350 ======================= Grid point 20 (14/28) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.157 -7.212 0.000) 7.213 1.148 ( -0.157 7.212 0.000) 7.214 1.148 ( 0.514 -1.646 0.000) 1.724 1.148 ( 0.514 1.646 0.000) 1.724 1.200 ( -1.162 -3.856 0.000) 4.027 1.200 ( -1.162 3.856 0.000) 4.027 1.222 ( -2.076 -3.760 0.000) 4.295 1.222 ( -2.076 3.760 0.000) 4.295 1.341 ( 1.130 -2.162 0.000) 2.439 1.341 ( 1.130 2.162 0.000) 2.439 1.362 ( -0.658 -0.817 0.000) 1.049 1.362 ( -0.658 0.817 0.000) 1.049 1.436 ( 0.968 -4.334 0.000) 4.441 1.436 ( 0.968 4.334 0.000) 4.441 1.446 ( -0.021 -3.864 0.000) 3.864 1.446 ( -0.021 3.864 0.000) 3.864 1.574 ( 0.143 -3.033 0.000) 3.036 1.574 ( 0.143 3.033 0.000) 3.037 1.577 ( -0.011 -3.175 0.000) 3.175 1.577 ( -0.011 3.175 0.000) 3.175 1.687 ( 0.532 -0.892 0.000) 1.039 1.687 ( 0.532 0.892 0.000) 1.039 1.694 ( -0.623 -1.687 0.000) 1.799 1.694 ( -0.624 1.688 0.000) 1.799 1.727 ( 2.009 -1.993 0.000) 2.830 1.727 ( 2.009 1.993 0.000) 2.830 1.767 ( -0.447 -1.271 0.000) 1.347 1.767 ( -0.447 1.271 0.000) 1.347 1.801 ( 0.216 -2.604 0.000) 2.613 1.801 ( 0.216 2.604 0.000) 2.613 1.809 ( -0.157 -2.289 0.000) 2.294 1.809 ( -0.157 2.289 0.000) 2.294 1.854 ( 0.637 -2.747 0.000) 2.820 1.854 ( 0.637 2.747 0.000) 2.820 1.876 ( -1.214 -1.290 0.000) 1.771 1.876 ( -1.214 1.290 0.000) 1.771 1.928 ( 1.298 -1.145 0.000) 1.731 1.928 ( 1.298 1.145 0.000) 1.731 1.965 ( -1.949 -2.034 0.000) 2.817 1.965 ( -1.949 2.034 0.000) 2.817 2.132 ( 0.519 -3.007 0.000) 3.051 2.132 ( 0.519 3.007 0.000) 3.051 2.141 ( -0.279 -2.782 0.000) 2.796 2.141 ( -0.279 2.782 0.000) 2.796 2.266 ( 0.818 -2.794 0.000) 2.912 2.266 ( 0.818 2.794 0.000) 2.912 2.288 ( -1.069 -2.715 0.000) 2.918 2.288 ( -1.069 2.715 0.000) 2.918 2.677 ( 0.938 -1.068 0.000) 1.422 2.677 ( 0.938 1.068 0.000) 1.422 2.694 ( -0.549 -0.638 0.000) 0.842 2.694 ( -0.549 0.638 0.000) 0.842 2.857 ( 1.608 -1.760 0.000) 2.384 2.857 ( 1.608 1.760 0.000) 2.384 2.898 ( -1.915 -1.203 0.000) 2.262 2.898 ( -1.915 1.203 0.000) 2.262 2.971 ( 1.003 -0.454 0.000) 1.101 2.971 ( 1.003 0.454 0.000) 1.101 2.992 ( -0.717 -1.479 0.000) 1.643 2.992 ( -0.717 1.479 0.000) 1.643 3.340 ( 0.488 -1.500 0.000) 1.578 3.340 ( 0.488 1.500 0.000) 1.578 3.351 ( -0.398 -1.712 0.000) 1.758 3.351 ( -0.398 1.712 0.000) 1.758 3.442 ( 0.601 -4.553 0.000) 4.592 3.442 ( 0.601 4.553 0.000) 4.592 3.457 ( -0.702 -6.442 0.000) 6.480 3.457 ( -0.702 6.442 0.000) 6.480 3.682 ( 0.720 -0.158 0.000) 0.737 3.682 ( 0.720 0.158 0.000) 0.737 3.698 ( -0.629 -0.300 0.000) 0.697 3.698 ( -0.629 0.300 0.000) 0.697 5.022 ( 0.341 -0.583 0.000) 0.676 5.022 ( 0.341 0.583 0.000) 0.676 5.030 ( -0.300 -0.853 0.000) 0.904 5.030 ( -0.300 0.853 0.000) 0.904 5.332 ( 0.046 -2.208 0.000) 2.209 5.332 ( 0.046 2.208 0.000) 2.209 5.333 ( 0.022 -1.919 0.000) 1.919 5.333 ( 0.022 1.919 0.000) 1.919 5.761 ( 0.083 -0.513 0.000) 0.519 5.761 ( 0.083 0.513 0.000) 0.519 5.764 ( -0.211 -1.219 0.000) 1.237 5.764 ( -0.211 1.219 0.000) 1.238 5.905 ( 0.766 -1.477 0.000) 1.664 5.905 ( 0.766 1.477 0.000) 1.664 5.922 ( -0.708 -1.226 0.000) 1.415 5.922 ( -0.708 1.226 0.000) 1.415 6.382 ( 0.752 -0.796 0.000) 1.096 6.382 ( 0.752 0.797 0.000) 1.096 6.399 ( -0.724 -0.729 0.000) 1.028 6.399 ( -0.724 0.729 0.000) 1.028 6.589 ( 0.466 -0.560 0.000) 0.729 6.589 ( 0.466 0.560 0.000) 0.729 6.600 ( -0.448 -0.953 0.000) 1.053 6.600 ( -0.449 0.953 0.000) 1.053 6.946 ( 0.272 -1.356 0.000) 1.383 6.946 ( 0.272 1.356 0.000) 1.383 6.952 ( -0.250 -1.078 0.000) 1.106 6.952 ( -0.250 1.078 0.000) 1.106 7.309 ( 0.469 -1.841 0.000) 1.900 7.309 ( 0.469 1.841 0.000) 1.900 7.319 ( -0.380 -2.552 0.000) 2.580 7.319 ( -0.380 2.552 0.000) 2.580 7.452 ( 0.709 -1.562 0.000) 1.715 7.452 ( 0.709 1.562 0.000) 1.715 7.471 ( -0.881 -0.859 0.000) 1.230 7.471 ( -0.881 0.859 0.000) 1.230 7.832 ( 0.264 -1.071 0.000) 1.103 7.832 ( 0.264 1.071 0.000) 1.103 7.839 ( -0.290 -0.721 0.000) 0.777 7.839 ( -0.290 0.721 0.000) 0.777 8.005 ( 0.424 -0.406 0.000) 0.587 8.005 ( 0.424 0.406 0.000) 0.587 8.014 ( -0.388 -0.342 0.000) 0.517 8.014 ( -0.388 0.342 0.000) 0.517 8.780 ( 0.007 -0.573 0.000) 0.573 8.780 ( 0.007 0.573 0.000) 0.573 8.780 ( -0.008 -0.467 0.000) 0.467 8.780 ( -0.008 0.467 0.000) 0.467 ======================= Grid point 39 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 0.000 13.453) 13.453 0.345 ( 0.000 0.000 18.415) 18.415 0.474 ( 0.000 0.000 -8.509) 8.509 0.567 ( 0.000 0.000 27.824) 27.824 0.657 ( 0.000 0.000 -15.723) 15.723 0.795 ( 0.000 0.000 7.899) 7.899 0.796 ( 0.000 0.000 6.664) 6.664 0.938 ( 0.000 0.000 -10.850) 10.850 0.944 ( 0.000 0.000 -8.675) 8.675 1.043 ( 0.000 0.000 7.756) 7.756 1.079 ( 0.000 0.000 5.783) 5.783 1.085 ( 0.000 0.000 -20.061) 20.061 1.103 ( 0.000 0.000 5.590) 5.590 1.136 ( 0.000 0.000 5.256) 5.256 1.136 ( 0.000 0.000 -3.030) 3.030 1.146 ( 0.000 0.000 -1.848) 1.848 1.187 ( 0.000 0.000 2.592) 2.592 1.212 ( 0.000 0.000 -0.570) 0.570 1.231 ( 0.000 0.000 -8.355) 8.355 1.305 ( 0.000 0.000 -13.151) 13.151 1.308 ( 0.000 0.000 2.289) 2.289 1.351 ( 0.000 0.000 -1.895) 1.895 1.378 ( 0.000 0.000 2.654) 2.654 1.416 ( 0.000 0.000 -0.836) 0.836 1.429 ( 0.000 0.000 5.196) 5.196 1.436 ( 0.000 0.000 -0.155) 0.155 1.448 ( 0.000 0.000 -1.713) 1.713 1.483 ( 0.000 0.000 0.490) 0.490 1.492 ( 0.000 0.000 -0.509) 0.509 1.501 ( 0.000 0.000 6.873) 6.873 1.522 ( 0.000 0.000 -3.494) 3.494 1.588 ( 0.000 0.000 1.560) 1.560 1.601 ( 0.000 0.000 3.405) 3.405 1.631 ( 0.000 0.000 -4.547) 4.547 1.731 ( 0.000 0.000 -2.687) 2.687 1.733 ( 0.000 0.000 -1.169) 1.169 1.865 ( 0.000 0.000 0.869) 0.869 1.878 ( 0.000 0.000 -0.325) 0.325 1.919 ( 0.000 0.000 1.614) 1.614 1.932 ( 0.000 0.000 0.565) 0.565 1.991 ( 0.000 0.000 3.616) 3.616 2.034 ( 0.000 0.000 -0.468) 0.468 2.037 ( 0.000 0.000 0.511) 0.511 2.045 ( 0.000 0.000 0.742) 0.742 2.047 ( 0.000 0.000 -0.506) 0.506 2.059 ( 0.000 0.000 -0.662) 0.662 2.131 ( 0.000 0.000 6.201) 6.201 2.181 ( 0.000 0.000 -2.231) 2.231 2.182 ( 0.000 0.000 -0.507) 0.507 2.248 ( 0.000 0.000 -5.337) 5.337 2.341 ( 0.000 0.000 3.422) 3.422 2.349 ( 0.000 0.000 1.957) 1.957 2.422 ( 0.000 0.000 8.688) 8.688 2.550 ( 0.000 0.000 3.091) 3.091 2.624 ( 0.000 0.000 -11.391) 11.391 2.683 ( 0.000 0.000 -9.211) 9.211 2.969 ( 0.000 0.000 1.849) 1.849 2.973 ( 0.000 0.000 2.506) 2.506 3.001 ( 0.000 0.000 3.067) 3.067 3.033 ( 0.000 0.000 0.233) 0.233 3.140 ( 0.000 0.000 2.215) 2.215 3.179 ( 0.000 0.000 1.525) 1.525 3.186 ( 0.000 0.000 -2.409) 2.409 3.210 ( 0.000 0.000 -1.515) 1.515 3.310 ( 0.000 0.000 29.821) 29.821 3.666 ( 0.000 0.000 -8.182) 8.182 3.803 ( 0.000 0.000 1.068) 1.068 3.817 ( 0.000 0.000 0.910) 0.910 3.823 ( 0.000 0.000 -0.937) 0.937 3.835 ( 0.000 0.000 -0.837) 0.837 4.047 ( 0.000 0.000 12.988) 12.988 4.338 ( 0.000 0.000 -16.364) 16.364 5.389 ( 0.000 0.000 -0.489) 0.489 5.492 ( 0.000 0.000 -9.758) 9.758 5.689 ( 0.000 0.000 3.713) 3.713 5.721 ( 0.000 0.000 0.869) 0.869 5.853 ( 0.000 0.000 12.794) 12.794 5.919 ( 0.000 0.000 0.078) 0.078 5.919 ( 0.000 0.000 0.012) 0.012 5.920 ( 0.000 0.000 -0.003) 0.003 5.921 ( 0.000 0.000 -0.109) 0.109 6.087 ( 0.000 0.000 -11.660) 11.660 6.282 ( 0.000 0.000 0.686) 0.686 6.290 ( 0.000 0.000 0.555) 0.555 6.296 ( 0.000 0.000 -0.721) 0.721 6.301 ( 0.000 0.000 -0.502) 0.502 6.335 ( 0.000 0.000 1.793) 1.793 6.380 ( 0.000 0.000 -3.305) 3.305 6.515 ( 0.000 0.000 1.898) 1.898 6.528 ( 0.000 0.000 0.185) 0.185 6.716 ( 0.000 0.000 0.394) 0.394 6.719 ( 0.000 0.000 2.361) 2.361 6.737 ( 0.000 0.000 -1.432) 1.432 6.783 ( 0.000 0.000 -4.084) 4.084 6.816 ( 0.000 0.000 1.947) 1.947 6.850 ( 0.000 0.000 -1.627) 1.627 6.983 ( 0.000 0.000 4.991) 4.991 7.056 ( 0.000 0.000 1.850) 1.850 7.067 ( 0.000 0.000 -3.451) 3.451 7.078 ( 0.000 0.000 -0.617) 0.617 7.131 ( 0.000 0.000 0.859) 0.859 7.156 ( 0.000 0.000 -1.427) 1.427 7.379 ( 0.000 0.000 1.630) 1.630 7.422 ( 0.000 0.000 -2.820) 2.820 7.652 ( 0.000 0.000 0.730) 0.730 7.654 ( 0.000 0.000 0.749) 0.749 7.667 ( 0.000 0.000 -0.728) 0.728 7.669 ( 0.000 0.000 -0.743) 0.743 7.837 ( 0.000 0.000 1.013) 1.013 7.865 ( 0.000 0.000 -1.852) 1.852 7.866 ( 0.000 0.000 2.653) 2.653 7.914 ( 0.000 0.000 -1.683) 1.683 7.928 ( 0.000 0.000 2.414) 2.414 7.969 ( 0.000 0.000 -2.448) 2.448 8.051 ( 0.000 0.000 0.942) 0.942 8.068 ( 0.000 0.000 -0.875) 0.875 8.301 ( 0.000 0.000 8.692) 8.692 8.465 ( 0.000 0.000 -8.448) 8.448 8.571 ( 0.000 0.000 2.438) 2.438 8.609 ( 0.000 0.000 -0.885) 0.885 ======================= Grid point 40 (16/28) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 11.753 0.000 13.317) 17.762 0.491 ( 10.753 0.000 12.254) 16.303 0.646 ( 9.618 0.000 -3.566) 10.258 0.682 ( -0.250 0.000 7.721) 7.725 0.703 ( -7.308 0.000 6.546) 9.811 0.734 ( 5.373 0.000 -12.008) 13.155 0.764 ( 10.582 0.000 16.075) 19.245 0.872 ( -5.966 0.000 -9.703) 11.391 0.898 ( -6.267 0.000 -8.165) 10.293 0.985 ( -1.794 0.000 2.741) 3.276 0.998 ( -5.848 0.000 -0.991) 5.931 1.095 ( -5.951 0.000 -8.371) 10.271 1.101 ( 1.749 0.000 4.872) 5.176 1.138 ( -1.250 0.000 1.504) 1.956 1.161 ( 2.254 0.000 -3.515) 4.176 1.187 ( 0.354 0.000 0.254) 0.436 1.200 ( -0.692 0.000 -0.556) 0.888 1.205 ( 3.688 0.000 -9.294) 9.999 1.231 ( 1.498 0.000 2.459) 2.879 1.321 ( -2.440 0.000 -1.669) 2.956 1.329 ( 1.472 0.000 1.621) 2.190 1.353 ( -0.427 0.000 0.083) 0.435 1.374 ( 1.140 0.000 1.226) 1.674 1.375 ( 0.485 0.000 0.446) 0.659 1.399 ( -1.278 0.000 -1.028) 1.640 1.447 ( 1.053 0.000 0.462) 1.150 1.460 ( -5.058 0.000 -4.615) 6.847 1.463 ( 0.435 0.000 -1.002) 1.093 1.474 ( -0.319 0.000 0.193) 0.373 1.486 ( -0.591 0.000 -0.793) 0.989 1.509 ( -0.119 0.000 -0.150) 0.191 1.521 ( -3.740 0.000 2.107) 4.292 1.577 ( 0.874 0.000 7.599) 7.649 1.659 ( -1.128 0.000 -1.499) 1.876 1.705 ( -0.618 0.000 -2.787) 2.854 1.739 ( -1.539 0.000 -5.090) 5.317 1.801 ( -1.943 0.000 0.544) 2.018 1.824 ( -2.002 0.000 -0.533) 2.071 1.904 ( 1.114 0.000 1.046) 1.528 1.943 ( -1.059 0.000 -2.059) 2.315 2.006 ( 1.041 0.000 3.806) 3.946 2.028 ( -0.971 0.000 2.082) 2.297 2.038 ( 0.166 0.000 0.574) 0.597 2.043 ( -0.181 0.000 0.679) 0.703 2.050 ( 0.256 0.000 -0.537) 0.595 2.056 ( -0.250 0.000 -0.626) 0.675 2.112 ( -0.721 0.000 4.300) 4.360 2.135 ( -2.951 0.000 1.171) 3.175 2.237 ( 3.311 0.000 1.020) 3.464 2.277 ( 0.347 0.000 -0.339) 0.485 2.345 ( 0.549 0.000 -0.276) 0.614 2.351 ( 0.356 0.000 1.440) 1.483 2.474 ( 3.465 0.000 4.776) 5.901 2.534 ( -1.782 0.000 2.651) 3.194 2.651 ( 1.844 0.000 -10.906) 11.061 2.679 ( -0.598 0.000 -9.780) 9.799 2.973 ( 0.551 0.000 2.981) 3.032 2.983 ( -0.023 0.000 3.374) 3.374 3.007 ( 0.873 0.000 0.918) 1.267 3.027 ( -0.685 0.000 -0.044) 0.686 3.149 ( 0.817 0.000 2.025) 2.184 3.168 ( -0.845 0.000 1.590) 1.801 3.192 ( 0.514 0.000 -2.076) 2.138 3.204 ( -0.491 0.000 -1.719) 1.788 3.467 ( 14.906 0.000 32.847) 36.071 3.753 ( 5.830 0.000 -0.169) 5.832 3.807 ( 0.287 0.000 1.008) 1.048 3.813 ( -0.310 0.000 0.879) 0.932 3.827 ( 0.258 0.000 -0.842) 0.881 3.832 ( -0.228 0.000 -0.843) 0.873 3.950 ( -15.254 0.000 12.688) 19.841 3.974 ( -17.655 0.000 12.045) 21.372 5.411 ( 2.581 0.000 2.086) 3.318 5.531 ( -4.666 0.000 0.346) 4.679 5.557 ( -1.139 0.000 -0.847) 1.419 5.666 ( -5.078 0.000 -3.578) 6.212 5.849 ( 2.021 0.000 14.738) 14.876 5.918 ( -0.022 0.000 0.036) 0.042 5.919 ( -0.066 0.000 -0.019) 0.069 5.921 ( 0.060 0.000 0.017) 0.063 5.922 ( -0.004 0.000 -0.055) 0.055 5.937 ( -6.811 0.000 14.518) 16.036 6.188 ( 0.251 0.000 -7.809) 7.813 6.282 ( -7.318 0.000 -8.906) 11.527 6.283 ( 0.088 0.000 0.569) 0.576 6.286 ( -0.211 0.000 0.412) 0.463 6.299 ( 0.150 0.000 -0.489) 0.511 6.301 ( -0.011 0.000 -0.475) 0.475 6.560 ( 2.249 0.000 1.334) 2.615 6.569 ( 2.708 0.000 0.190) 2.715 6.613 ( -1.671 0.000 2.654) 3.136 6.650 ( -3.753 0.000 -0.210) 3.759 6.696 ( -1.246 0.000 -1.502) 1.952 6.724 ( -3.240 0.000 -3.335) 4.650 6.847 ( 1.574 0.000 0.308) 1.604 6.864 ( 0.220 0.000 -1.556) 1.571 7.069 ( 1.048 0.000 1.974) 2.235 7.081 ( 0.368 0.000 0.914) 0.985 7.101 ( 1.046 0.000 -0.264) 1.079 7.115 ( -0.024 0.000 -1.217) 1.217 7.170 ( 5.202 0.000 3.376) 6.202 7.243 ( 0.445 0.000 -2.726) 2.762 7.389 ( 1.688 0.000 -4.987) 5.265 7.416 ( -0.676 0.000 -5.101) 5.145 7.652 ( 0.017 0.000 0.701) 0.701 7.653 ( -0.057 0.000 0.701) 0.703 7.668 ( 0.068 0.000 -0.688) 0.692 7.669 ( -0.020 0.000 -0.705) 0.706 7.846 ( 0.430 0.000 0.923) 1.018 7.858 ( -0.353 0.000 0.088) 0.364 7.888 ( 1.159 0.000 -0.911) 1.475 7.904 ( -0.102 0.000 -1.286) 1.290 7.977 ( 2.897 0.000 0.751) 2.993 7.992 ( 2.063 0.000 -0.822) 2.221 8.034 ( -1.651 0.000 0.759) 1.817 8.045 ( -1.968 0.000 -0.366) 2.001 8.303 ( 0.703 0.000 8.164) 8.194 8.360 ( -5.261 0.000 5.910) 7.913 8.565 ( 1.371 0.000 -2.097) 2.506 8.606 ( -1.853 0.000 -4.451) 4.821 ======================= Grid point 42 (17/28) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 11.168 9.675) 14.776 0.496 ( 0.000 16.795 6.103) 17.870 0.652 ( 0.000 14.377 -6.076) 15.608 0.711 ( 0.000 5.363 -11.399) 12.598 0.774 ( 0.000 7.090 4.465) 8.378 0.804 ( 0.000 12.546 14.123) 18.891 0.847 ( 0.000 -2.196 -6.491) 6.852 0.935 ( 0.000 10.850 8.987) 14.088 1.019 ( 0.000 -2.381 1.680) 2.914 1.044 ( 0.000 0.114 -2.211) 2.213 1.082 ( 0.000 3.809 -3.043) 4.875 1.098 ( 0.000 4.969 3.584) 6.127 1.141 ( 0.000 1.624 -10.110) 10.240 1.155 ( 0.000 4.602 7.236) 8.575 1.170 ( 0.000 4.576 -2.083) 5.028 1.192 ( 0.000 3.180 -5.536) 6.385 1.239 ( 0.000 6.009 -1.577) 6.212 1.275 ( 0.000 -3.730 3.771) 5.304 1.312 ( 0.000 5.952 0.313) 5.960 1.319 ( 0.000 6.167 0.067) 6.168 1.325 ( 0.000 3.570 -5.481) 6.541 1.375 ( 0.000 6.027 1.493) 6.210 1.404 ( 0.000 -0.726 -5.179) 5.230 1.432 ( 0.000 5.303 -4.751) 7.120 1.467 ( 0.000 2.262 1.789) 2.884 1.482 ( 0.000 2.875 0.746) 2.970 1.507 ( 0.000 2.088 5.664) 6.036 1.559 ( 0.000 4.907 1.213) 5.055 1.570 ( 0.000 7.653 -1.670) 7.833 1.582 ( 0.000 4.818 -0.188) 4.822 1.599 ( 0.000 10.076 -2.086) 10.290 1.613 ( 0.000 1.526 4.044) 4.322 1.629 ( 0.000 0.961 -5.995) 6.072 1.647 ( 0.000 6.515 -0.317) 6.522 1.756 ( 0.000 2.387 -0.973) 2.578 1.762 ( 0.000 2.819 -0.234) 2.828 1.844 ( 0.000 -1.539 0.189) 1.550 1.868 ( 0.000 0.125 -2.647) 2.650 1.920 ( 0.000 0.640 1.928) 2.031 1.926 ( 0.000 0.523 0.917) 1.056 1.996 ( 0.000 1.014 2.799) 2.977 2.028 ( 0.000 0.819 -0.448) 0.933 2.072 ( 0.000 0.649 0.381) 0.753 2.076 ( 0.000 -0.698 0.378) 0.794 2.101 ( 0.000 3.993 -0.391) 4.012 2.112 ( 0.000 3.213 1.045) 3.379 2.116 ( 0.000 2.607 0.145) 2.611 2.136 ( 0.000 0.918 1.029) 1.379 2.231 ( 0.000 4.793 -1.296) 4.965 2.236 ( 0.000 0.638 -2.141) 2.234 2.319 ( 0.000 -2.054 3.532) 4.086 2.338 ( 0.000 -0.405 2.478) 2.511 2.421 ( 0.000 1.399 8.632) 8.745 2.548 ( 0.000 0.526 3.738) 3.775 2.604 ( 0.000 0.486 -8.607) 8.621 2.668 ( 0.000 -0.411 -6.829) 6.842 2.875 ( 0.000 -3.415 3.711) 5.043 2.901 ( 0.000 -2.081 2.308) 3.108 2.906 ( 0.000 -2.905 4.068) 4.999 2.941 ( 0.000 -2.873 1.221) 3.122 3.069 ( 0.000 -2.242 7.849) 8.163 3.100 ( 0.000 -2.731 5.931) 6.529 3.166 ( 0.000 -1.481 -2.417) 2.835 3.178 ( 0.000 -0.559 -1.980) 2.057 3.881 ( 0.000 23.672 3.569) 23.939 3.944 ( 0.000 17.397 3.187) 17.686 3.956 ( 0.000 20.165 -3.940) 20.546 4.025 ( 0.000 18.729 -4.394) 19.237 4.186 ( 0.000 32.874 2.380) 32.960 4.211 ( 0.000 43.211 0.734) 43.217 4.473 ( 0.000 24.977 19.291) 31.559 4.933 ( 0.000 10.665 -28.935) 30.838 5.204 ( 0.000 -16.554 -2.278) 16.710 5.272 ( 0.000 -17.031 -7.543) 18.627 5.494 ( 0.000 -14.100 4.219) 14.718 5.540 ( 0.000 -14.507 7.619) 16.386 5.552 ( 0.000 -15.179 2.052) 15.317 5.692 ( 0.000 -21.147 -5.988) 21.979 5.852 ( 0.000 -21.462 -0.904) 21.481 5.862 ( 0.000 -9.858 -3.928) 10.612 6.041 ( 0.000 0.101 -0.815) 0.822 6.049 ( 0.000 0.778 -1.084) 1.335 6.099 ( 0.000 4.089 -0.773) 4.161 6.111 ( 0.000 3.464 -0.637) 3.522 6.258 ( 0.000 -1.820 4.298) 4.668 6.356 ( 0.000 -0.412 -5.306) 5.321 6.447 ( 0.000 0.511 -0.437) 0.672 6.450 ( 0.000 0.116 -0.832) 0.840 6.532 ( 0.000 -0.560 1.122) 1.254 6.544 ( 0.000 -0.015 -0.044) 0.046 6.654 ( 0.000 -6.198 2.827) 6.812 6.666 ( 0.000 -4.754 0.740) 4.811 6.741 ( 0.000 -1.388 -1.635) 2.145 6.755 ( 0.000 -4.080 -3.020) 5.076 6.793 ( 0.000 -2.240 2.375) 3.265 6.820 ( 0.000 -3.640 -0.473) 3.671 6.943 ( 0.000 -3.899 3.955) 5.554 7.014 ( 0.000 -5.426 -3.057) 6.228 7.029 ( 0.000 -2.413 1.430) 2.805 7.056 ( 0.000 -2.911 -1.622) 3.332 7.118 ( 0.000 0.042 1.674) 1.674 7.156 ( 0.000 -0.030 -2.104) 2.104 7.348 ( 0.000 -2.490 5.245) 5.806 7.435 ( 0.000 -0.293 -4.218) 4.228 7.689 ( 0.000 1.869 0.312) 1.895 7.697 ( 0.000 1.442 -0.524) 1.534 7.732 ( 0.000 4.041 1.254) 4.231 7.801 ( 0.000 4.315 -7.124) 8.329 7.856 ( 0.000 2.353 1.540) 2.812 7.887 ( 0.000 2.180 2.773) 3.527 7.894 ( 0.000 2.847 -2.408) 3.729 7.916 ( 0.000 -0.931 2.240) 2.426 7.937 ( 0.000 2.828 -2.317) 3.656 7.964 ( 0.000 -0.014 -3.393) 3.393 8.044 ( 0.000 -0.908 0.553) 1.063 8.061 ( 0.000 -0.454 -1.743) 1.801 8.290 ( 0.000 -0.653 8.761) 8.785 8.446 ( 0.000 -1.470 -7.734) 7.872 8.467 ( 0.000 -6.196 8.276) 10.338 8.559 ( 0.000 -3.958 -2.353) 4.604 ======================= Grid point 43 (18/28) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 7.321 7.611 7.788) 13.121 0.592 ( 5.974 8.308 10.535) 14.687 0.669 ( 0.872 4.260 -3.404) 5.522 0.719 ( -2.761 5.759 0.859) 6.445 0.739 ( -9.340 4.570 7.021) 12.546 0.813 ( 2.559 3.997 -7.732) 9.073 0.824 ( -2.826 0.859 -7.879) 8.414 0.907 ( -3.982 1.275 -8.325) 9.316 0.987 ( 10.451 14.249 8.190) 19.477 1.063 ( -0.565 5.585 2.781) 6.264 1.083 ( -1.195 6.626 4.599) 8.154 1.119 ( 2.416 2.302 1.142) 3.528 1.159 ( -0.336 3.526 -0.374) 3.562 1.171 ( 1.137 4.714 -4.786) 6.813 1.203 ( 0.984 5.219 -1.847) 5.623 1.233 ( -2.385 5.326 -0.885) 5.903 1.244 ( 1.391 2.875 2.067) 3.804 1.270 ( 1.354 2.709 1.826) 3.536 1.308 ( 1.489 6.511 -1.626) 6.874 1.325 ( 2.012 4.072 0.728) 4.600 1.359 ( 2.252 2.053 -0.857) 3.165 1.382 ( 0.174 2.796 -0.552) 2.856 1.397 ( -1.789 2.313 -1.732) 3.399 1.423 ( -1.037 4.013 -2.600) 4.893 1.444 ( 0.391 1.979 0.383) 2.054 1.468 ( -2.592 1.805 0.072) 3.159 1.503 ( -4.349 6.874 0.815) 8.175 1.525 ( -4.487 5.844 -1.025) 7.438 1.540 ( 0.921 5.881 1.736) 6.200 1.569 ( -1.199 7.232 -0.858) 7.380 1.575 ( 3.265 4.930 0.044) 5.913 1.607 ( 0.255 5.292 2.881) 6.031 1.640 ( -1.163 8.651 -1.068) 8.794 1.659 ( 0.730 0.139 -2.577) 2.682 1.726 ( -1.894 1.222 -3.707) 4.338 1.747 ( -3.095 3.199 -3.927) 5.936 1.796 ( -1.576 -0.114 0.031) 1.580 1.819 ( -1.305 -0.089 -0.367) 1.359 1.896 ( 0.872 -0.172 0.765) 1.173 1.935 ( -1.270 -0.247 -2.311) 2.649 2.008 ( 0.799 0.597 3.263) 3.412 2.027 ( -0.721 0.536 1.713) 1.935 2.066 ( 0.166 0.392 1.992) 2.037 2.076 ( -0.326 0.626 0.518) 0.876 2.094 ( -0.077 4.000 0.168) 4.005 2.101 ( -0.793 3.324 0.261) 3.427 2.115 ( 0.121 2.653 0.917) 2.810 2.127 ( -0.852 2.732 0.420) 2.893 2.260 ( 2.162 2.214 0.216) 3.102 2.278 ( 1.202 0.746 -0.436) 1.481 2.326 ( 0.951 -1.191 1.607) 2.214 2.344 ( -0.107 -0.744 0.998) 1.249 2.460 ( 3.223 0.790 7.237) 7.962 2.525 ( -2.286 0.472 4.471) 5.044 2.624 ( 1.607 -0.198 -8.107) 8.267 2.656 ( -1.119 -0.553 -7.212) 7.319 2.871 ( 0.012 -3.061 4.262) 5.247 2.880 ( -0.766 -2.759 3.956) 4.883 2.934 ( 1.139 -2.688 1.585) 3.322 2.945 ( 0.053 -2.865 1.036) 3.047 3.080 ( 0.757 -2.639 7.388) 7.882 3.094 ( -0.535 -2.834 6.492) 7.104 3.173 ( 0.465 -1.296 -2.046) 2.467 3.179 ( -0.063 -0.859 -1.896) 2.082 3.906 ( 1.552 20.017 2.806) 20.272 3.931 ( -0.828 18.047 2.329) 18.216 3.984 ( 1.720 18.762 -3.552) 19.173 4.015 ( -1.010 18.684 -4.410) 19.224 4.259 ( 6.532 32.452 7.911) 34.035 4.384 ( 9.791 41.356 2.389) 42.566 4.418 ( 1.522 33.499 9.462) 34.843 4.807 ( -14.613 28.981 -26.410) 41.844 5.230 ( 3.204 -15.331 0.447) 15.668 5.317 ( 4.134 -16.532 -6.502) 18.239 5.404 ( -12.342 -7.669 2.436) 14.733 5.435 ( -6.325 -13.898 -0.515) 15.279 5.575 ( 2.886 -18.204 10.305) 21.116 5.675 ( -7.630 -15.704 9.302) 19.783 5.729 ( 1.620 -22.176 -4.657) 22.717 5.800 ( -3.910 -22.123 -3.726) 22.773 6.042 ( 0.689 3.047 0.643) 3.189 6.062 ( 0.905 2.792 -1.121) 3.142 6.067 ( -1.165 4.097 1.189) 4.422 6.095 ( -1.555 2.840 -1.510) 3.573 6.265 ( 0.695 -1.624 4.723) 5.043 6.306 ( -4.256 0.320 6.400) 7.692 6.368 ( 0.976 -0.735 -3.700) 3.897 6.415 ( -3.073 -0.206 -3.400) 4.588 6.565 ( 1.943 -1.255 0.369) 2.343 6.571 ( 2.299 -1.250 -0.186) 2.623 6.600 ( -1.523 -2.258 1.597) 3.157 6.625 ( -2.841 -2.927 -0.493) 4.109 6.693 ( -1.091 -0.831 0.384) 1.424 6.720 ( -2.887 -1.212 -1.517) 3.479 6.807 ( 0.913 -3.966 0.039) 4.070 6.816 ( 0.264 -4.561 -1.017) 4.680 7.035 ( 1.355 -4.058 1.013) 4.397 7.041 ( 0.847 -3.423 1.263) 3.746 7.051 ( 1.438 -5.290 -0.594) 5.515 7.064 ( 0.197 -4.627 -0.982) 4.734 7.152 ( 3.567 -0.992 2.561) 4.502 7.207 ( 0.522 -2.333 -2.331) 3.339 7.358 ( 2.119 -2.159 0.476) 3.063 7.412 ( -2.060 -1.073 -4.395) 4.971 7.703 ( 0.956 1.955 -0.169) 2.183 7.709 ( 1.329 2.664 -0.571) 3.031 7.722 ( -0.778 3.326 0.549) 3.460 7.755 ( -2.726 4.145 -3.060) 5.829 7.864 ( 0.332 1.905 1.346) 2.356 7.874 ( -0.624 1.672 1.605) 2.400 7.914 ( 1.166 2.272 -2.161) 3.346 7.927 ( 0.201 1.770 -1.402) 2.267 7.969 ( 2.038 -0.496 -0.247) 2.112 7.984 ( 1.432 -0.362 -1.609) 2.184 8.035 ( -0.619 -0.032 -0.107) 0.629 8.048 ( -1.200 0.328 -1.722) 2.125 8.293 ( 0.802 -0.523 8.070) 8.127 8.347 ( -4.457 -0.965 5.743) 7.333 8.516 ( 1.893 -3.680 -2.513) 4.841 8.551 ( -1.147 -4.121 -3.657) 5.628 ======================= Grid point 45 (19/28) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 11.769 3.756) 12.354 0.786 ( 0.000 10.376 -3.163) 10.848 0.874 ( 0.000 5.979 1.085) 6.077 0.901 ( 0.000 12.571 0.731) 12.592 0.926 ( 0.000 9.989 -4.303) 10.877 0.949 ( 0.000 13.296 -1.488) 13.379 1.019 ( 0.000 5.060 -0.292) 5.069 1.040 ( 0.000 1.419 -1.254) 1.893 1.071 ( 0.000 10.436 6.142) 12.109 1.129 ( 0.000 -0.635 8.873) 8.895 1.155 ( 0.000 8.107 3.067) 8.667 1.217 ( 0.000 3.369 1.457) 3.671 1.220 ( 0.000 5.719 -5.114) 7.672 1.253 ( 0.000 6.848 -1.104) 6.936 1.275 ( 0.000 4.811 -0.125) 4.813 1.307 ( 0.000 4.912 -3.238) 5.883 1.317 ( 0.000 4.005 -1.912) 4.437 1.362 ( 0.000 5.750 -2.993) 6.482 1.378 ( 0.000 8.440 2.187) 8.719 1.432 ( 0.000 5.107 1.670) 5.373 1.450 ( 0.000 5.709 -0.344) 5.720 1.465 ( 0.000 6.831 0.018) 6.831 1.497 ( 0.000 4.242 1.026) 4.364 1.513 ( 0.000 3.261 -1.652) 3.656 1.547 ( 0.000 4.607 -0.303) 4.617 1.554 ( 0.000 4.739 1.562) 4.990 1.563 ( 0.000 5.381 -0.474) 5.402 1.608 ( 0.000 1.471 1.542) 2.131 1.652 ( 0.000 2.510 4.146) 4.846 1.688 ( 0.000 2.644 -4.576) 5.284 1.690 ( 0.000 5.329 0.778) 5.385 1.713 ( 0.000 5.122 -3.009) 5.941 1.793 ( 0.000 5.724 0.450) 5.742 1.811 ( 0.000 8.885 -2.409) 9.206 1.824 ( 0.000 1.348 -1.156) 1.775 1.825 ( 0.000 3.291 -0.499) 3.329 1.871 ( 0.000 9.595 2.251) 9.856 1.926 ( 0.000 4.295 -2.350) 4.896 1.966 ( 0.000 4.451 1.176) 4.603 1.974 ( 0.000 3.638 0.198) 3.643 2.029 ( 0.000 -1.518 0.703) 1.673 2.034 ( 0.000 2.067 2.057) 2.916 2.050 ( 0.000 -0.465 -0.716) 0.854 2.083 ( 0.000 3.680 -3.175) 4.861 2.176 ( 0.000 2.822 0.343) 2.843 2.189 ( 0.000 5.674 1.206) 5.801 2.198 ( 0.000 3.199 0.085) 3.201 2.209 ( 0.000 3.678 -1.771) 4.082 2.265 ( 0.000 -1.903 1.938) 2.716 2.290 ( 0.000 -0.293 -1.571) 1.598 2.316 ( 0.000 5.183 3.009) 5.993 2.372 ( 0.000 5.574 -1.746) 5.841 2.510 ( 0.000 6.636 7.109) 9.725 2.583 ( 0.000 3.267 3.807) 5.017 2.647 ( 0.000 3.307 -5.776) 6.656 2.680 ( 0.000 1.866 -4.582) 4.947 2.879 ( 0.000 3.325 4.798) 5.837 2.919 ( 0.000 3.370 2.780) 4.369 2.920 ( 0.000 3.446 4.803) 5.911 2.948 ( 0.000 2.574 2.288) 3.444 3.033 ( 0.000 -1.527 4.738) 4.978 3.054 ( 0.000 -1.662 2.623) 3.105 3.118 ( 0.000 -2.916 -2.987) 4.174 3.135 ( 0.000 -3.174 -3.572) 4.778 4.333 ( 0.000 19.384 1.460) 19.439 4.349 ( 0.000 17.612 2.895) 17.848 4.399 ( 0.000 19.434 -4.601) 19.971 4.436 ( 0.000 15.384 -4.952) 16.161 4.581 ( 0.000 -5.116 1.416) 5.308 4.609 ( 0.000 -10.257 5.424) 11.603 4.692 ( 0.000 -13.831 -9.388) 16.716 4.749 ( 0.000 -20.410 -9.084) 22.340 5.087 ( 0.000 1.917 1.871) 2.679 5.112 ( 0.000 6.248 -2.042) 6.573 5.178 ( 0.000 -5.827 2.223) 6.236 5.204 ( 0.000 -11.054 6.429) 12.787 5.218 ( 0.000 -18.310 -1.094) 18.343 5.274 ( 0.000 -13.586 -1.394) 13.658 5.565 ( 0.000 1.258 11.879) 11.945 5.797 ( 0.000 -0.770 -11.448) 11.474 6.034 ( 0.000 -1.774 1.460) 2.297 6.069 ( 0.000 -0.515 -1.931) 1.998 6.125 ( 0.000 -2.162 0.408) 2.200 6.134 ( 0.000 -1.149 -0.523) 1.262 6.238 ( 0.000 0.488 3.298) 3.334 6.289 ( 0.000 -4.173 -1.350) 4.386 6.400 ( 0.000 -4.729 -0.251) 4.736 6.420 ( 0.000 -3.580 -2.624) 4.438 6.491 ( 0.000 -4.853 0.450) 4.874 6.498 ( 0.000 -3.170 0.999) 3.324 6.515 ( 0.000 -6.995 1.187) 7.095 6.541 ( 0.000 -7.256 0.213) 7.259 6.637 ( 0.000 -7.242 0.162) 7.244 6.667 ( 0.000 -5.779 -2.113) 6.153 6.703 ( 0.000 -6.752 0.827) 6.803 6.720 ( 0.000 -4.990 -0.915) 5.073 6.855 ( 0.000 -4.008 1.411) 4.249 6.882 ( 0.000 -6.357 -1.684) 6.576 6.953 ( 0.000 -6.727 1.189) 6.831 6.965 ( 0.000 -3.857 -0.287) 3.868 7.134 ( 0.000 1.088 -1.014) 1.488 7.147 ( 0.000 -0.823 -1.752) 1.935 7.283 ( 0.000 -3.321 4.698) 5.753 7.359 ( 0.000 -7.057 -3.377) 7.824 7.683 ( 0.000 -2.411 0.227) 2.421 7.688 ( 0.000 -2.235 -0.295) 2.255 7.745 ( 0.000 -2.332 1.816) 2.955 7.787 ( 0.000 -3.379 -2.647) 4.292 7.883 ( 0.000 -1.384 1.138) 1.791 7.899 ( 0.000 -1.625 -0.458) 1.689 7.938 ( 0.000 2.364 1.625) 2.869 7.958 ( 0.000 -1.316 -0.298) 1.350 7.958 ( 0.000 4.489 2.361) 5.072 8.007 ( 0.000 -2.103 1.129) 2.387 8.019 ( 0.000 2.826 -4.401) 5.230 8.056 ( 0.000 -0.437 -4.099) 4.122 8.316 ( 0.000 4.413 6.999) 8.274 8.406 ( 0.000 0.808 6.366) 6.417 8.439 ( 0.000 1.608 -5.833) 6.050 8.499 ( 0.000 -0.874 -3.327) 3.440 ======================= Grid point 46 (20/28) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 1.765 11.536 2.838) 12.010 0.782 ( 0.798 10.646 -2.056) 10.872 0.825 ( -5.112 8.711 5.682) 11.589 0.875 ( -2.258 8.566 3.133) 9.396 0.887 ( -2.088 10.340 -1.333) 10.632 0.890 ( -4.960 6.873 -2.655) 8.882 0.965 ( 1.276 9.320 -3.775) 10.136 0.996 ( -1.246 7.765 -5.593) 9.650 1.126 ( 1.290 2.293 7.011) 7.488 1.159 ( 1.247 4.942 3.972) 6.462 1.183 ( 2.077 4.841 3.359) 6.247 1.228 ( -0.542 3.963 -1.771) 4.375 1.253 ( 0.149 4.930 1.217) 5.080 1.264 ( 1.614 5.294 -2.790) 6.198 1.323 ( 2.182 5.249 -1.974) 6.017 1.328 ( 3.086 4.517 0.821) 5.532 1.356 ( 0.874 4.236 0.856) 4.409 1.388 ( 0.662 4.012 -4.632) 6.164 1.413 ( 1.436 4.345 0.981) 4.680 1.428 ( 0.553 4.839 0.699) 4.921 1.444 ( 0.901 8.404 0.603) 8.473 1.458 ( 1.073 6.716 -0.091) 6.802 1.489 ( -1.666 6.122 0.993) 6.422 1.497 ( -2.435 3.942 0.520) 4.663 1.548 ( 1.955 7.388 1.552) 7.798 1.562 ( 2.271 7.255 -0.134) 7.603 1.597 ( 3.400 2.839 0.383) 4.446 1.635 ( -0.582 4.479 0.324) 4.528 1.652 ( -1.934 5.651 -0.314) 5.981 1.665 ( -0.045 2.793 -1.940) 3.401 1.672 ( -1.828 3.398 -1.209) 4.043 1.722 ( -1.668 2.203 -3.745) 4.654 1.772 ( 0.933 2.422 1.027) 2.791 1.779 ( -0.505 9.165 0.071) 9.179 1.806 ( -3.167 8.687 1.970) 9.454 1.826 ( -0.301 4.315 -0.467) 4.351 1.852 ( -0.530 6.187 0.053) 6.210 1.884 ( -2.567 5.843 -2.589) 6.887 1.923 ( -0.756 3.686 -1.249) 3.965 1.951 ( -1.985 2.257 -2.456) 3.882 2.024 ( 0.104 0.456 1.507) 1.578 2.033 ( -0.647 -0.120 0.622) 0.906 2.081 ( 1.789 1.649 1.637) 2.933 2.100 ( 0.302 2.886 -0.549) 2.954 2.168 ( -0.202 2.803 1.124) 3.026 2.177 ( -0.834 4.306 1.207) 4.549 2.192 ( -0.095 3.797 -0.207) 3.804 2.197 ( -0.441 2.962 -0.396) 3.021 2.305 ( 1.468 0.476 0.445) 1.606 2.315 ( 1.515 3.531 -0.631) 3.894 2.323 ( 1.101 1.710 1.375) 2.455 2.361 ( -1.168 4.079 -1.340) 4.449 2.533 ( 1.850 5.656 5.740) 8.268 2.570 ( -1.264 3.902 4.076) 5.782 2.657 ( 0.768 3.031 -5.433) 6.268 2.673 ( -0.618 2.257 -4.817) 5.355 2.882 ( 0.392 3.499 5.016) 6.128 2.898 ( -1.014 3.698 4.667) 6.041 2.939 ( 0.792 2.707 2.589) 3.829 2.948 ( -0.099 2.537 1.989) 3.225 3.038 ( 0.392 -1.698 4.483) 4.810 3.048 ( -0.511 -1.730 3.349) 3.804 3.124 ( 0.436 -3.124 -3.022) 4.368 3.132 ( -0.287 -3.234 -3.376) 4.684 4.337 ( 0.354 18.928 1.762) 19.013 4.345 ( -0.316 18.108 2.452) 18.276 4.412 ( 1.032 18.540 -4.987) 19.227 4.431 ( -0.592 16.573 -5.249) 17.394 4.588 ( 0.589 -7.195 2.906) 7.782 4.602 ( -0.627 -9.735 4.825) 10.883 4.711 ( 1.385 -16.685 -9.365) 19.183 4.738 ( -1.015 -19.510 -9.146) 21.571 5.131 ( 2.398 -15.171 3.918) 15.851 5.157 ( 2.958 -3.840 0.520) 4.875 5.174 ( -1.166 -18.823 3.611) 19.202 5.209 ( -1.195 -15.531 -0.061) 15.577 5.313 ( 7.646 2.026 -0.151) 7.911 5.326 ( 9.582 8.605 -1.011) 12.918 5.476 ( -7.015 2.057 7.632) 10.568 5.653 ( -13.615 7.422 -10.467) 18.708 6.052 ( 1.648 -1.790 1.841) 3.051 6.085 ( 1.049 -0.691 -1.284) 1.797 6.098 ( -1.704 -1.725 1.210) 2.710 6.122 ( -1.396 -0.768 -1.246) 2.022 6.245 ( 0.902 0.344 3.629) 3.755 6.296 ( -2.255 -2.558 2.331) 4.131 6.312 ( -1.734 -1.814 -0.463) 2.552 6.357 ( -3.071 -4.715 -1.946) 5.954 6.503 ( 0.936 -4.863 0.400) 4.969 6.513 ( 0.443 -4.504 -0.316) 4.537 6.517 ( 0.337 -5.448 -0.158) 5.460 6.530 ( -0.971 -6.202 -0.966) 6.352 6.635 ( 0.645 -5.267 2.260) 5.767 6.667 ( -1.915 -3.865 0.410) 4.333 6.689 ( 0.701 -7.463 -0.859) 7.544 6.703 ( -0.857 -5.870 -1.079) 6.029 6.908 ( 1.898 -7.474 0.277) 7.717 6.915 ( 2.077 -6.369 -0.225) 6.703 6.951 ( 0.035 -6.557 0.812) 6.607 6.962 ( -0.396 -4.578 -0.323) 4.606 7.140 ( 1.122 -0.139 0.337) 1.180 7.162 ( -0.082 -1.907 -1.655) 2.526 7.293 ( 1.434 -3.902 1.536) 4.432 7.336 ( -1.956 -6.216 -2.702) 7.055 7.695 ( 1.128 -2.477 0.529) 2.773 7.707 ( 1.136 -2.479 -0.655) 2.804 7.733 ( -0.552 -2.062 1.065) 2.385 7.761 ( -2.022 -2.577 -1.843) 3.758 7.891 ( 0.491 -1.210 1.060) 1.682 7.898 ( -0.132 -1.249 0.429) 1.327 7.945 ( 0.618 1.525 0.910) 1.881 7.956 ( -0.268 0.478 0.198) 0.582 7.970 ( 1.004 1.551 1.782) 2.567 7.992 ( -0.967 -0.289 1.153) 1.532 8.036 ( 0.943 0.725 -4.056) 4.227 8.051 ( -0.483 -0.235 -4.114) 4.149 8.321 ( 0.721 4.267 5.943) 7.352 8.356 ( -2.580 2.997 4.161) 5.741 8.473 ( 1.527 0.327 -2.883) 3.279 8.494 ( -0.562 -0.501 -3.209) 3.296 ======================= Grid point 48 (21/28) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 7.947 1.543) 8.096 0.931 ( 0.000 5.511 0.931) 5.589 1.036 ( 0.000 7.685 1.854) 7.905 1.101 ( 0.000 5.165 1.122) 5.285 1.104 ( 0.000 6.633 -3.508) 7.503 1.107 ( 0.000 3.358 8.541) 9.177 1.146 ( 0.000 8.980 -4.103) 9.873 1.191 ( 0.000 9.779 4.686) 10.844 1.198 ( 0.000 9.535 -0.918) 9.579 1.268 ( 0.000 6.397 0.296) 6.404 1.286 ( 0.000 3.659 0.814) 3.748 1.305 ( 0.000 7.471 2.277) 7.810 1.329 ( 0.000 2.432 -3.720) 4.445 1.341 ( 0.000 3.098 0.715) 3.180 1.351 ( 0.000 4.301 1.038) 4.425 1.371 ( 0.000 5.399 -3.266) 6.310 1.429 ( 0.000 6.624 -3.402) 7.446 1.433 ( 0.000 0.828 2.761) 2.883 1.458 ( 0.000 1.369 -3.615) 3.866 1.503 ( 0.000 0.825 0.213) 0.852 1.515 ( 0.000 2.861 -1.266) 3.129 1.558 ( 0.000 2.417 2.037) 3.161 1.578 ( 0.000 2.072 -3.372) 3.958 1.620 ( 0.000 1.563 -4.007) 4.301 1.644 ( 0.000 5.234 1.125) 5.353 1.651 ( 0.000 6.128 0.009) 6.128 1.689 ( 0.000 5.598 1.779) 5.873 1.701 ( 0.000 3.440 4.998) 6.067 1.725 ( 0.000 6.271 -1.221) 6.388 1.726 ( 0.000 2.798 0.466) 2.836 1.777 ( 0.000 1.854 -1.537) 2.409 1.777 ( 0.000 3.246 0.319) 3.262 1.866 ( 0.000 -0.086 1.455) 1.457 1.894 ( 0.000 4.706 -1.875) 5.066 1.912 ( 0.000 0.628 1.311) 1.454 1.917 ( 0.000 5.327 -0.131) 5.328 1.976 ( 0.000 0.754 1.276) 1.482 1.995 ( 0.000 -0.476 -1.621) 1.690 1.998 ( 0.000 1.061 0.735) 1.291 2.035 ( 0.000 2.379 -2.048) 3.139 2.054 ( 0.000 1.285 -0.471) 1.369 2.075 ( 0.000 -0.388 -1.480) 1.530 2.116 ( 0.000 9.775 5.621) 11.276 2.170 ( 0.000 1.600 0.330) 1.634 2.199 ( 0.000 -0.654 3.105) 3.173 2.220 ( 0.000 1.732 1.388) 2.219 2.227 ( 0.000 1.337 1.655) 2.128 2.279 ( 0.000 4.463 4.571) 6.388 2.301 ( 0.000 0.997 -3.642) 3.776 2.386 ( 0.000 12.341 -7.563) 14.474 2.443 ( 0.000 6.650 3.632) 7.577 2.509 ( 0.000 7.265 -2.976) 7.851 2.652 ( 0.000 7.712 3.207) 8.352 2.689 ( 0.000 6.257 0.410) 6.270 2.729 ( 0.000 4.700 -3.605) 5.923 2.751 ( 0.000 4.950 -4.100) 6.428 2.967 ( 0.000 3.163 5.060) 5.967 2.972 ( 0.000 0.661 6.475) 6.508 2.988 ( 0.000 1.387 4.238) 4.459 3.001 ( 0.000 0.598 3.411) 3.463 3.039 ( 0.000 4.554 -0.619) 4.596 3.068 ( 0.000 3.426 -0.731) 3.503 3.077 ( 0.000 -0.718 -1.769) 1.910 3.081 ( 0.000 0.945 -1.559) 1.823 4.177 ( 0.000 -24.414 -2.013) 24.497 4.192 ( 0.000 -23.259 -1.827) 23.330 4.205 ( 0.000 -21.496 -4.062) 21.876 4.222 ( 0.000 -19.341 -4.382) 19.831 4.461 ( 0.000 -16.969 2.573) 17.163 4.493 ( 0.000 -16.548 -0.028) 16.548 4.508 ( 0.000 -16.595 2.401) 16.767 4.535 ( 0.000 -15.730 0.074) 15.730 4.979 ( 0.000 7.263 2.999) 7.858 4.991 ( 0.000 7.803 3.023) 8.368 5.069 ( 0.000 5.957 -6.239) 8.627 5.097 ( 0.000 7.402 -8.545) 11.305 5.406 ( 0.000 5.108 5.797) 7.726 5.507 ( 0.000 7.115 -4.666) 8.508 5.587 ( 0.000 -2.693 9.691) 10.058 5.729 ( 0.000 -5.708 -5.707) 8.072 5.972 ( 0.000 -4.069 2.823) 4.952 6.022 ( 0.000 -4.679 -2.401) 5.259 6.040 ( 0.000 -5.258 1.293) 5.414 6.059 ( 0.000 -6.351 -0.763) 6.397 6.242 ( 0.000 -5.496 3.005) 6.264 6.264 ( 0.000 0.910 1.799) 2.016 6.303 ( 0.000 -1.642 -2.149) 2.705 6.306 ( 0.000 -7.224 -3.265) 7.927 6.361 ( 0.000 -7.641 1.930) 7.881 6.378 ( 0.000 -6.277 0.205) 6.280 6.397 ( 0.000 -7.171 -0.011) 7.171 6.406 ( 0.000 -5.268 -0.896) 5.344 6.483 ( 0.000 -5.699 1.865) 5.996 6.519 ( 0.000 -6.614 -1.671) 6.821 6.597 ( 0.000 -3.794 1.474) 4.070 6.640 ( 0.000 -2.212 -2.714) 3.501 6.802 ( 0.000 -1.477 0.210) 1.492 6.805 ( 0.000 -0.522 -0.010) 0.522 6.833 ( 0.000 -3.386 2.508) 4.214 6.884 ( 0.000 -3.287 -2.672) 4.236 7.141 ( 0.000 0.763 -0.182) 0.784 7.164 ( 0.000 2.302 -2.511) 3.406 7.233 ( 0.000 -3.029 1.712) 3.479 7.249 ( 0.000 0.158 0.206) 0.260 7.612 ( 0.000 -4.215 0.559) 4.252 7.624 ( 0.000 -3.774 -0.685) 3.835 7.678 ( 0.000 -3.835 1.294) 4.047 7.703 ( 0.000 -4.624 -1.279) 4.797 7.852 ( 0.000 -1.526 0.453) 1.592 7.857 ( 0.000 -2.208 -0.038) 2.208 7.912 ( 0.000 -2.612 0.220) 2.621 7.915 ( 0.000 -2.625 -0.075) 2.626 8.002 ( 0.000 0.542 1.722) 1.805 8.020 ( 0.000 1.227 0.909) 1.527 8.033 ( 0.000 -0.874 -1.030) 1.350 8.037 ( 0.000 -0.913 -1.038) 1.382 8.457 ( 0.000 8.445 3.039) 8.976 8.491 ( 0.000 6.680 2.807) 7.245 8.520 ( 0.000 5.920 -3.303) 6.779 8.544 ( 0.000 4.891 -2.326) 5.416 ======================= Grid point 49 (22/28) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 1.264 7.924 3.217) 8.645 0.954 ( 0.191 5.222 3.244) 6.151 1.005 ( -0.912 10.499 -1.589) 10.657 1.051 ( -3.083 8.318 -2.083) 9.113 1.077 ( -0.471 9.040 3.404) 9.671 1.097 ( -2.094 9.376 1.469) 9.719 1.143 ( 0.746 6.501 1.464) 6.706 1.169 ( -1.401 8.795 -0.786) 8.940 1.194 ( 0.996 5.866 1.079) 6.047 1.238 ( -2.400 4.298 -0.047) 4.923 1.299 ( -0.261 4.410 1.066) 4.545 1.304 ( -0.453 5.067 0.475) 5.109 1.350 ( 1.084 4.391 -0.459) 4.546 1.364 ( 0.507 2.252 -0.341) 2.334 1.377 ( 1.854 2.875 -1.349) 3.677 1.406 ( 1.304 1.124 -1.360) 2.194 1.435 ( 1.851 4.621 0.600) 5.014 1.451 ( 2.155 3.978 -0.433) 4.545 1.484 ( 1.265 1.582 1.254) 2.382 1.502 ( -0.300 2.379 0.529) 2.455 1.545 ( 0.256 4.662 -1.796) 5.003 1.559 ( 1.019 3.026 -2.063) 3.801 1.584 ( -0.141 3.166 -1.629) 3.564 1.604 ( -0.795 3.544 -2.310) 4.305 1.644 ( 1.700 3.882 0.888) 4.330 1.680 ( 0.823 1.580 -2.882) 3.388 1.695 ( -0.139 2.827 0.665) 2.907 1.705 ( 0.016 2.895 0.525) 2.943 1.722 ( 0.668 3.985 0.788) 4.117 1.737 ( -0.278 4.215 0.392) 4.242 1.748 ( -0.448 3.692 -0.353) 3.735 1.770 ( -1.392 1.928 -0.792) 2.506 1.841 ( -0.982 3.768 4.623) 6.045 1.887 ( -2.422 0.746 1.393) 2.892 1.912 ( 0.356 1.669 0.231) 1.722 1.919 ( 0.746 4.988 -0.145) 5.046 1.946 ( -2.013 1.891 -0.602) 2.826 1.965 ( -2.125 0.045 -0.815) 2.276 1.992 ( 0.064 0.722 -1.665) 1.816 2.009 ( -1.363 2.867 -2.914) 4.309 2.041 ( 1.660 4.882 3.252) 6.096 2.084 ( -1.153 4.296 0.105) 4.449 2.120 ( 0.950 1.342 1.008) 1.928 2.148 ( -1.247 1.223 -0.489) 1.814 2.223 ( 1.281 2.909 2.111) 3.816 2.244 ( 1.111 2.153 1.064) 2.646 2.254 ( -1.185 3.907 2.719) 4.905 2.256 ( 0.800 2.434 1.960) 3.226 2.337 ( 3.186 2.831 1.757) 4.610 2.408 ( -2.269 5.823 2.661) 6.792 2.432 ( 2.656 9.620 -5.354) 11.326 2.489 ( -1.904 7.910 -3.959) 9.048 2.661 ( 0.754 7.091 2.024) 7.413 2.679 ( -0.805 6.410 0.534) 6.483 2.736 ( 0.547 4.566 -3.599) 5.840 2.747 ( -0.407 4.704 -3.890) 6.118 2.969 ( 0.291 3.003 5.480) 6.256 2.975 ( 0.005 1.554 5.212) 5.438 2.987 ( 0.191 1.355 5.072) 5.253 2.997 ( -0.451 0.351 3.830) 3.873 3.045 ( 0.600 4.242 -0.803) 4.359 3.060 ( -0.669 3.665 -0.808) 3.812 3.076 ( -0.068 -0.304 -1.474) 1.507 3.078 ( -0.227 0.149 -1.785) 1.806 4.182 ( 0.345 -24.027 -1.938) 24.108 4.189 ( -0.297 -23.446 -1.848) 23.520 4.211 ( 0.414 -20.952 -4.163) 21.366 4.219 ( -0.293 -19.882 -4.318) 20.348 4.473 ( 0.973 -16.895 2.510) 17.108 4.495 ( -0.759 -16.704 1.869) 16.825 4.506 ( 0.701 -16.403 0.621) 16.429 4.525 ( -0.843 -16.040 0.078) 16.063 4.982 ( 0.253 7.443 2.946) 8.009 4.988 ( -0.240 7.719 2.959) 8.270 5.075 ( 0.588 6.302 -6.844) 9.322 5.090 ( -0.650 7.011 -8.025) 10.676 5.451 ( 3.844 3.333 7.154) 8.779 5.538 ( -2.970 0.266 7.413) 7.990 5.577 ( 4.505 2.554 -3.723) 6.378 5.685 ( -4.115 -3.244 -6.058) 8.010 5.983 ( 0.977 -4.726 2.695) 5.528 6.010 ( -1.407 -5.804 1.455) 6.147 6.037 ( 0.596 -5.007 -1.545) 5.274 6.055 ( -0.718 -5.978 -1.785) 6.280 6.249 ( 0.600 -4.480 2.453) 5.143 6.263 ( 0.040 -0.112 0.939) 0.946 6.272 ( -1.391 -3.976 0.252) 4.220 6.285 ( -1.534 -1.175 -1.038) 2.194 6.378 ( 0.917 -7.464 -0.106) 7.520 6.388 ( 0.559 -6.589 -0.216) 6.617 6.397 ( -0.708 -6.677 -0.932) 6.778 6.398 ( -0.178 -6.885 -0.627) 6.916 6.507 ( 2.216 -4.755 2.209) 5.692 6.541 ( 0.971 -4.434 -0.470) 4.563 6.576 ( -0.915 -4.567 0.263) 4.665 6.610 ( -2.337 -2.889 -2.335) 4.389 6.806 ( 0.814 -1.990 1.562) 2.657 6.823 ( -0.483 -2.395 2.080) 3.209 6.840 ( 1.764 -2.616 -1.317) 3.419 6.873 ( -1.083 -3.173 -2.430) 4.141 7.144 ( 0.333 0.846 -0.678) 1.135 7.155 ( -0.631 1.434 -1.784) 2.374 7.238 ( 0.344 -1.654 1.188) 2.066 7.245 ( -0.303 -0.249 0.493) 0.630 7.625 ( 1.106 -4.128 0.593) 4.314 7.637 ( 0.688 -4.022 -0.726) 4.145 7.668 ( -0.419 -3.905 0.960) 4.043 7.686 ( -1.360 -4.366 -0.937) 4.668 7.855 ( 0.201 -1.794 0.376) 1.844 7.858 ( -0.004 -2.128 0.133) 2.132 7.913 ( 0.080 -2.704 0.155) 2.710 7.915 ( -0.046 -2.709 0.005) 2.709 8.006 ( 0.349 0.631 1.499) 1.663 8.015 ( -0.421 0.917 1.059) 1.463 8.034 ( 0.103 -0.799 -0.974) 1.264 8.036 ( -0.093 -0.847 -1.018) 1.328 8.457 ( 0.191 8.278 2.353) 8.608 8.471 ( -1.081 7.539 1.677) 7.798 8.536 ( 0.786 5.404 -1.907) 5.785 8.545 ( -0.042 5.016 -1.993) 5.397 ======================= Grid point 51 (23/28) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 3.891 1.437) 4.147 1.032 ( 0.000 4.533 4.361) 6.290 1.096 ( 0.000 1.037 1.016) 1.451 1.184 ( 0.000 1.132 -5.817) 5.926 1.202 ( 0.000 4.676 5.779) 7.434 1.239 ( 0.000 6.676 3.353) 7.470 1.278 ( 0.000 4.123 -1.873) 4.529 1.285 ( 0.000 1.309 3.718) 3.942 1.331 ( 0.000 -0.070 0.079) 0.106 1.347 ( 0.000 4.702 -5.497) 7.234 1.356 ( 0.000 0.791 2.495) 2.617 1.386 ( 0.000 -0.397 -0.647) 0.760 1.387 ( 0.000 0.934 -1.933) 2.147 1.424 ( 0.000 5.251 -4.622) 6.995 1.429 ( 0.000 2.805 2.097) 3.502 1.441 ( 0.000 2.094 1.790) 2.754 1.485 ( 0.000 4.977 -1.199) 5.119 1.507 ( 0.000 3.462 -0.819) 3.558 1.527 ( 0.000 0.304 1.018) 1.063 1.535 ( 0.000 5.392 1.874) 5.708 1.568 ( 0.000 3.821 -2.770) 4.720 1.574 ( 0.000 -1.057 -3.709) 3.857 1.615 ( 0.000 2.933 -0.806) 3.042 1.626 ( 0.000 0.223 -2.759) 2.768 1.745 ( 0.000 2.234 1.969) 2.978 1.749 ( 0.000 1.639 2.069) 2.639 1.762 ( 0.000 4.250 0.479) 4.277 1.772 ( 0.000 1.292 0.644) 1.443 1.774 ( 0.000 1.392 -0.326) 1.430 1.785 ( 0.000 2.267 -0.685) 2.368 1.823 ( 0.000 0.939 1.050) 1.409 1.826 ( 0.000 -1.227 2.719) 2.983 1.833 ( 0.000 2.238 -0.105) 2.241 1.872 ( 0.000 -3.170 -1.576) 3.540 1.900 ( 0.000 -0.742 4.541) 4.601 1.940 ( 0.000 -4.402 0.890) 4.491 1.943 ( 0.000 -5.377 0.798) 5.436 1.988 ( 0.000 -2.559 -2.851) 3.831 1.990 ( 0.000 -0.389 2.314) 2.347 2.010 ( 0.000 1.940 -0.932) 2.153 2.096 ( 0.000 3.151 -1.791) 3.624 2.099 ( 0.000 1.132 -2.427) 2.678 2.159 ( 0.000 -1.557 2.828) 3.229 2.173 ( 0.000 -0.283 0.928) 0.970 2.260 ( 0.000 2.585 1.948) 3.237 2.267 ( 0.000 1.676 2.277) 2.827 2.314 ( 0.000 3.962 2.751) 4.823 2.322 ( 0.000 0.952 2.280) 2.471 2.441 ( 0.000 11.224 5.649) 12.565 2.557 ( 0.000 3.895 1.059) 4.036 2.591 ( 0.000 4.578 -8.925) 10.031 2.614 ( 0.000 2.489 -6.694) 7.142 2.791 ( 0.000 4.140 -1.603) 4.440 2.801 ( 0.000 5.788 -0.567) 5.816 2.811 ( 0.000 2.735 -1.440) 3.091 2.834 ( 0.000 2.402 -4.226) 4.861 2.982 ( 0.000 2.017 5.369) 5.736 3.002 ( 0.000 2.412 4.587) 5.183 3.011 ( 0.000 4.180 1.177) 4.343 3.051 ( 0.000 4.803 -0.422) 4.821 3.137 ( 0.000 4.502 1.324) 4.693 3.142 ( 0.000 5.022 0.373) 5.036 3.151 ( 0.000 4.385 1.407) 4.606 3.158 ( 0.000 4.788 0.698) 4.839 3.711 ( 0.000 -19.694 2.512) 19.853 3.762 ( 0.000 -18.094 3.264) 18.386 3.795 ( 0.000 -18.223 -5.194) 18.949 3.856 ( 0.000 -16.127 -5.776) 17.130 4.084 ( 0.000 -17.158 2.624) 17.357 4.111 ( 0.000 -18.167 -0.110) 18.168 4.120 ( 0.000 -18.410 2.739) 18.612 4.143 ( 0.000 -19.301 0.346) 19.304 5.083 ( 0.000 -0.472 -1.633) 1.700 5.097 ( 0.000 -0.466 -1.762) 1.822 5.116 ( 0.000 -3.766 -5.640) 6.781 5.138 ( 0.000 -4.892 -6.676) 8.277 5.435 ( 0.000 -0.632 6.498) 6.528 5.506 ( 0.000 -4.484 7.154) 8.443 5.523 ( 0.000 -3.324 -2.761) 4.321 5.594 ( 0.000 -7.430 -2.387) 7.804 5.880 ( 0.000 -4.832 0.116) 4.833 5.896 ( 0.000 -6.534 -1.230) 6.649 5.925 ( 0.000 -6.220 1.013) 6.302 5.950 ( 0.000 -4.242 -1.308) 4.439 6.080 ( 0.000 -8.289 2.344) 8.614 6.127 ( 0.000 -8.671 -2.159) 8.936 6.149 ( 0.000 -10.958 3.382) 11.468 6.209 ( 0.000 -11.456 -2.856) 11.807 6.261 ( 0.000 -1.905 0.706) 2.032 6.275 ( 0.000 -0.450 -0.718) 0.848 6.290 ( 0.000 -1.049 0.252) 1.079 6.298 ( 0.000 -0.785 -0.577) 0.974 6.504 ( 0.000 4.949 1.036) 5.057 6.522 ( 0.000 3.903 -0.882) 4.002 6.592 ( 0.000 1.896 1.358) 2.332 6.619 ( 0.000 -0.422 -1.244) 1.313 6.823 ( 0.000 3.125 0.752) 3.214 6.832 ( 0.000 2.523 1.665) 3.023 6.841 ( 0.000 3.620 -1.011) 3.759 6.871 ( 0.000 1.655 -2.172) 2.730 7.185 ( 0.000 3.292 1.084) 3.466 7.225 ( 0.000 3.319 -2.941) 4.434 7.240 ( 0.000 2.389 2.781) 3.666 7.280 ( 0.000 2.559 -1.240) 2.844 7.526 ( 0.000 -4.105 0.947) 4.213 7.546 ( 0.000 -3.769 -1.155) 3.942 7.599 ( 0.000 -3.901 0.726) 3.968 7.610 ( 0.000 -4.527 -0.432) 4.548 7.821 ( 0.000 -1.182 0.426) 1.256 7.829 ( 0.000 -0.705 -0.312) 0.771 7.868 ( 0.000 -1.583 0.431) 1.641 7.873 ( 0.000 -1.458 -0.050) 1.459 8.010 ( 0.000 0.349 0.771) 0.846 8.017 ( 0.000 -0.554 0.111) 0.565 8.023 ( 0.000 -0.374 0.344) 0.508 8.024 ( 0.000 -0.351 0.236) 0.424 8.620 ( 0.000 7.260 1.267) 7.370 8.633 ( 0.000 6.667 1.294) 6.792 8.647 ( 0.000 6.095 -1.436) 6.262 8.658 ( 0.000 5.693 -1.277) 5.835 ======================= Grid point 52 (24/28) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.562 3.477 3.328) 4.846 1.042 ( 0.437 4.463 3.619) 5.762 1.132 ( 2.700 1.267 0.208) 2.989 1.177 ( -0.832 1.695 -3.393) 3.883 1.204 ( 0.212 4.856 5.300) 7.191 1.226 ( -1.382 6.132 4.494) 7.726 1.277 ( 1.554 5.661 -0.693) 5.911 1.304 ( 1.142 3.294 0.122) 3.489 1.322 ( -1.239 3.547 -2.257) 4.383 1.330 ( -1.647 5.038 0.000) 5.300 1.368 ( 1.032 1.138 0.308) 1.567 1.376 ( 0.422 -0.167 -1.391) 1.463 1.388 ( -0.416 -0.388 -1.985) 2.065 1.404 ( -1.809 3.344 0.785) 3.882 1.432 ( -0.058 3.953 -4.533) 6.015 1.446 ( -1.145 3.784 -3.449) 5.247 1.491 ( 2.467 0.127 2.544) 3.546 1.507 ( 0.424 1.111 1.201) 1.690 1.524 ( 0.357 2.650 1.352) 2.996 1.545 ( -0.251 1.716 0.940) 1.973 1.577 ( 0.501 -0.236 -3.060) 3.109 1.585 ( 0.599 0.587 -2.750) 2.875 1.629 ( 0.691 0.903 -1.573) 1.941 1.642 ( 1.612 2.817 -2.067) 3.848 1.712 ( -2.642 1.381 1.438) 3.310 1.722 ( -2.297 1.000 0.382) 2.535 1.729 ( -2.234 0.683 -0.518) 2.393 1.737 ( -2.168 2.335 -0.658) 3.254 1.781 ( 1.557 1.533 1.983) 2.951 1.799 ( 1.108 1.667 0.029) 2.002 1.810 ( -0.120 2.511 1.112) 2.749 1.821 ( -0.204 2.570 -0.036) 2.578 1.843 ( 0.184 -1.167 3.889) 4.065 1.873 ( -1.824 -0.701 3.617) 4.111 1.887 ( 0.422 -2.396 0.311) 2.453 1.906 ( -0.681 -2.489 -0.102) 2.583 1.973 ( 1.393 -0.670 0.419) 1.602 1.988 ( 0.233 -0.564 0.904) 1.090 2.012 ( 0.544 0.850 -3.690) 3.825 2.024 ( -0.186 -0.035 -1.874) 1.883 2.093 ( 1.722 1.582 1.981) 3.065 2.134 ( -1.759 -0.421 2.214) 2.858 2.140 ( 1.478 1.252 -1.560) 2.487 2.161 ( -0.691 -0.215 0.043) 0.724 2.279 ( 1.235 1.825 2.098) 3.042 2.284 ( 1.075 1.723 2.408) 3.150 2.304 ( -0.700 2.728 2.888) 4.034 2.310 ( -0.910 1.196 2.620) 3.021 2.469 ( 2.381 8.675 4.319) 9.979 2.525 ( -2.440 4.912 1.504) 5.687 2.606 ( 0.789 4.281 -7.572) 8.734 2.615 ( -0.073 3.166 -7.014) 7.696 2.788 ( 0.002 3.476 -1.968) 3.994 2.795 ( -0.494 4.700 -1.491) 4.956 2.817 ( 0.386 3.541 -1.825) 4.003 2.826 ( -0.524 3.004 -3.156) 4.389 2.987 ( 0.359 2.027 5.144) 5.541 2.996 ( -0.436 2.256 4.673) 5.207 3.021 ( 0.850 4.297 0.820) 4.457 3.041 ( -0.836 4.669 -0.077) 4.744 3.135 ( 0.004 4.237 1.867) 4.630 3.140 ( -0.380 4.203 1.566) 4.501 3.153 ( 0.345 5.351 0.386) 5.376 3.159 ( -0.104 5.228 0.113) 5.231 3.725 ( 1.108 -19.340 2.602) 19.546 3.749 ( -1.040 -18.635 2.776) 18.870 3.814 ( 1.441 -17.517 -5.029) 18.281 3.843 ( -1.151 -16.562 -5.523) 17.497 4.093 ( 0.778 -17.446 2.660) 17.664 4.111 ( -0.725 -18.004 2.570) 18.202 4.120 ( 0.677 -18.516 0.157) 18.529 4.136 ( -0.661 -19.020 0.236) 19.033 5.087 ( 0.296 -0.485 -1.675) 1.769 5.094 ( -0.285 -0.476 -1.739) 1.825 5.122 ( 0.467 -3.990 -5.907) 7.144 5.133 ( -0.466 -4.549 -6.431) 7.891 5.454 ( 1.586 -1.642 6.802) 7.175 5.490 ( -1.454 -3.572 7.106) 8.085 5.544 ( 1.667 -4.577 -2.676) 5.558 5.579 ( -1.350 -6.651 -2.480) 7.226 5.883 ( 0.323 -4.784 0.170) 4.798 5.895 ( -0.465 -5.133 -0.615) 5.190 5.914 ( 0.111 -6.236 0.228) 6.241 5.937 ( -1.292 -5.316 -1.809) 5.762 6.096 ( 1.157 -8.770 2.241) 9.125 6.116 ( -0.684 -9.211 1.285) 9.326 6.165 ( 1.103 -10.207 -0.145) 10.268 6.192 ( -1.296 -10.589 -1.923) 10.840 6.267 ( 0.377 -1.534 0.404) 1.631 6.273 ( -0.196 -0.566 -0.119) 0.611 6.292 ( 0.170 -0.941 -0.211) 0.979 6.296 ( -0.169 -0.812 -0.539) 0.990 6.525 ( 1.855 4.076 1.094) 4.610 6.547 ( 2.004 2.590 -1.079) 3.448 6.570 ( -1.823 2.559 1.194) 3.361 6.595 ( -1.999 0.508 -1.290) 2.433 6.824 ( 0.168 3.088 1.246) 3.334 6.829 ( -0.219 2.628 1.586) 3.078 6.854 ( 0.803 2.923 -1.437) 3.355 6.867 ( -0.389 2.055 -1.992) 2.888 7.190 ( 0.457 3.329 0.633) 3.419 7.206 ( -1.012 3.260 -0.365) 3.433 7.259 ( 0.984 2.542 0.205) 2.733 7.275 ( -0.481 2.541 -0.782) 2.702 7.541 ( 1.209 -4.099 0.734) 4.336 7.556 ( 0.438 -3.956 -0.905) 4.082 7.587 ( -0.678 -4.037 0.698) 4.153 7.597 ( -1.035 -4.323 -0.443) 4.467 7.824 ( 0.239 -1.047 0.382) 1.140 7.828 ( -0.092 -0.784 0.006) 0.790 7.868 ( 0.052 -1.607 0.174) 1.617 7.871 ( -0.153 -1.516 -0.079) 1.525 8.010 ( 0.025 -0.027 0.564) 0.565 8.013 ( -0.247 -0.431 0.267) 0.564 8.025 ( 0.117 -0.230 0.381) 0.460 8.026 ( 0.042 -0.209 0.284) 0.355 8.618 ( -0.005 7.248 0.905) 7.304 8.623 ( -0.457 7.017 0.669) 7.064 8.656 ( 0.438 5.812 -0.791) 5.882 8.660 ( 0.036 5.677 -0.961) 5.758 ======================= Grid point 54 (25/28) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 2.047 1.385) 2.472 1.109 ( 0.000 2.947 3.136) 4.304 1.120 ( 0.000 1.934 -1.409) 2.393 1.184 ( 0.000 -0.814 -2.747) 2.865 1.255 ( 0.000 0.477 3.854) 3.883 1.279 ( 0.000 -2.518 -0.121) 2.521 1.287 ( 0.000 -2.408 3.103) 3.928 1.309 ( 0.000 -2.624 -0.080) 2.625 1.313 ( 0.000 -1.377 -0.088) 1.379 1.355 ( 0.000 -0.237 -0.629) 0.672 1.355 ( 0.000 -0.605 -3.342) 3.396 1.370 ( 0.000 2.115 3.698) 4.261 1.403 ( 0.000 -3.017 -4.056) 5.055 1.423 ( 0.000 -0.793 3.066) 3.167 1.471 ( 0.000 -1.129 -7.312) 7.399 1.489 ( 0.000 1.165 2.111) 2.412 1.510 ( 0.000 -0.552 -6.515) 6.539 1.518 ( 0.000 1.134 -0.410) 1.206 1.549 ( 0.000 -1.427 -0.012) 1.427 1.551 ( 0.000 -1.070 -0.414) 1.147 1.638 ( 0.000 2.566 0.233) 2.576 1.646 ( 0.000 2.035 -0.262) 2.052 1.670 ( 0.000 4.135 0.074) 4.135 1.678 ( 0.000 3.855 -0.834) 3.945 1.736 ( 0.000 -0.346 -0.140) 0.374 1.737 ( 0.000 1.437 0.326) 1.474 1.758 ( 0.000 -0.718 0.984) 1.219 1.774 ( 0.000 0.737 0.156) 0.753 1.819 ( 0.000 0.695 1.838) 1.965 1.819 ( 0.000 -0.048 2.404) 2.404 1.825 ( 0.000 -0.406 1.478) 1.532 1.830 ( 0.000 -0.499 1.720) 1.791 1.852 ( 0.000 -0.480 -0.461) 0.666 1.857 ( 0.000 0.352 -1.135) 1.188 1.888 ( 0.000 0.587 1.105) 1.251 1.901 ( 0.000 1.727 0.468) 1.790 1.925 ( 0.000 0.652 1.499) 1.634 1.939 ( 0.000 -1.243 1.077) 1.645 1.989 ( 0.000 0.287 2.648) 2.663 2.013 ( 0.000 -0.846 1.209) 1.475 2.106 ( 0.000 0.177 1.580) 1.590 2.149 ( 0.000 1.187 -1.879) 2.223 2.150 ( 0.000 0.730 2.120) 2.242 2.175 ( 0.000 1.181 -0.675) 1.360 2.276 ( 0.000 -0.564 5.226) 5.256 2.299 ( 0.000 1.194 2.097) 2.413 2.337 ( 0.000 0.730 6.489) 6.530 2.357 ( 0.000 0.970 3.583) 3.712 2.565 ( 0.000 -0.904 -6.750) 6.811 2.573 ( 0.000 -2.997 -7.560) 8.133 2.592 ( 0.000 1.107 -5.523) 5.633 2.602 ( 0.000 -2.346 -7.830) 8.173 2.843 ( 0.000 0.601 0.166) 0.624 2.847 ( 0.000 0.068 -0.608) 0.611 2.884 ( 0.000 3.066 -0.806) 3.170 2.887 ( 0.000 3.126 -1.542) 3.485 3.048 ( 0.000 3.265 7.138) 7.850 3.084 ( 0.000 1.606 4.080) 4.385 3.084 ( 0.000 3.519 7.215) 8.027 3.118 ( 0.000 0.656 6.310) 6.344 3.228 ( 0.000 4.557 -1.884) 4.931 3.238 ( 0.000 4.145 -2.013) 4.608 3.242 ( 0.000 4.124 -4.322) 5.974 3.245 ( 0.000 3.626 -2.849) 4.611 3.460 ( 0.000 -4.416 4.153) 6.062 3.515 ( 0.000 -6.221 5.352) 8.207 3.532 ( 0.000 -7.119 -2.479) 7.539 3.608 ( 0.000 -8.483 -3.736) 9.269 3.807 ( 0.000 -10.779 0.607) 10.796 3.808 ( 0.000 -12.209 0.465) 12.218 3.813 ( 0.000 -11.356 0.916) 11.393 3.820 ( 0.000 -11.225 0.200) 11.227 4.999 ( 0.000 -5.569 -4.131) 6.934 5.005 ( 0.000 -5.028 -4.482) 6.736 5.011 ( 0.000 -5.468 -4.034) 6.795 5.021 ( 0.000 -4.912 -4.915) 6.949 5.388 ( 0.000 -2.923 3.954) 4.917 5.413 ( 0.000 -3.959 4.310) 5.853 5.428 ( 0.000 -4.916 -0.094) 4.916 5.452 ( 0.000 -5.950 0.329) 5.959 5.792 ( 0.000 -3.614 -0.243) 3.622 5.793 ( 0.000 -3.359 -0.337) 3.376 5.820 ( 0.000 -3.933 1.598) 4.245 5.847 ( 0.000 -5.101 -0.972) 5.193 5.943 ( 0.000 -5.695 1.336) 5.850 5.967 ( 0.000 -5.317 1.520) 5.530 5.977 ( 0.000 -6.596 -1.937) 6.874 5.996 ( 0.000 -7.264 -1.212) 7.365 6.312 ( 0.000 4.460 0.723) 4.518 6.330 ( 0.000 3.300 -0.975) 3.441 6.335 ( 0.000 4.065 -0.406) 4.085 6.340 ( 0.000 4.057 -1.088) 4.200 6.579 ( 0.000 2.048 0.795) 2.196 6.585 ( 0.000 2.021 0.262) 2.038 6.609 ( 0.000 -0.675 0.476) 0.826 6.617 ( 0.000 0.326 -0.303) 0.444 6.893 ( 0.000 3.404 1.003) 3.548 6.906 ( 0.000 3.808 0.551) 3.848 6.919 ( 0.000 2.555 -1.113) 2.787 6.919 ( 0.000 3.219 -1.203) 3.436 7.251 ( 0.000 2.907 0.780) 3.010 7.280 ( 0.000 1.964 -2.012) 2.812 7.294 ( 0.000 2.532 2.166) 3.332 7.329 ( 0.000 1.659 -1.570) 2.284 7.457 ( 0.000 -2.381 1.175) 2.656 7.479 ( 0.000 -2.769 -1.170) 3.006 7.525 ( 0.000 -3.679 0.129) 3.681 7.525 ( 0.000 -3.321 0.232) 3.329 7.813 ( 0.000 0.254 0.379) 0.456 7.824 ( 0.000 0.085 -0.815) 0.820 7.850 ( 0.000 -0.292 0.561) 0.632 7.855 ( 0.000 -0.445 0.129) 0.463 8.010 ( 0.000 -0.178 0.722) 0.744 8.015 ( 0.000 -0.255 0.262) 0.366 8.018 ( 0.000 0.192 0.528) 0.562 8.022 ( 0.000 0.108 0.193) 0.221 8.735 ( 0.000 4.091 0.513) 4.123 8.740 ( 0.000 3.819 0.511) 3.853 8.746 ( 0.000 3.496 -0.523) 3.535 8.751 ( 0.000 3.199 -0.521) 3.241 ======================= Grid point 55 (26/28) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.976 0.972 2.178) 2.577 1.109 ( -0.393 2.392 3.053) 3.898 1.130 ( 1.035 0.655 -1.801) 2.178 1.162 ( -1.818 -0.599 -1.451) 2.402 1.267 ( 0.629 -1.269 2.265) 2.671 1.273 ( -0.169 -2.068 2.000) 2.882 1.287 ( 0.338 -4.207 0.025) 4.221 1.306 ( -0.982 -5.859 -1.280) 6.077 1.334 ( 1.152 0.833 0.855) 1.659 1.343 ( 0.120 1.337 0.335) 1.384 1.371 ( 1.000 -0.349 1.057) 1.496 1.372 ( 0.847 -0.428 -1.210) 1.538 1.396 ( -1.020 -1.128 -2.151) 2.634 1.409 ( -1.390 -1.020 2.464) 3.008 1.478 ( 0.486 -0.723 -6.800) 6.856 1.492 ( -0.414 -1.233 -2.111) 2.480 1.503 ( 0.490 2.634 -2.710) 3.811 1.526 ( -0.204 0.910 -0.813) 1.237 1.534 ( -0.233 0.503 0.472) 0.728 1.549 ( -0.595 -0.709 -0.542) 1.072 1.641 ( -0.006 4.366 -0.296) 4.376 1.647 ( -0.560 4.413 -0.855) 4.530 1.664 ( 0.721 2.436 0.611) 2.613 1.685 ( 0.064 1.688 -1.661) 2.369 1.726 ( 0.142 1.723 1.275) 2.149 1.734 ( -0.112 1.540 0.271) 1.568 1.741 ( -0.975 0.208 1.322) 1.655 1.763 ( -1.552 0.851 -0.657) 1.888 1.813 ( -0.011 0.877 1.956) 2.144 1.816 ( -0.253 0.086 2.387) 2.402 1.830 ( 0.679 1.294 0.410) 1.517 1.841 ( 0.097 0.791 -0.230) 0.829 1.850 ( 1.303 -1.164 1.813) 2.518 1.861 ( -0.121 -0.144 0.343) 0.391 1.872 ( -1.101 0.992 1.072) 1.830 1.889 ( -1.434 0.969 -0.199) 1.742 1.952 ( 1.715 -1.218 1.771) 2.750 1.960 ( 1.054 -1.412 1.106) 2.081 1.996 ( 0.767 -1.742 2.457) 3.108 2.013 ( -0.409 -1.536 1.082) 1.923 2.114 ( 0.751 0.460 1.598) 1.825 2.134 ( -0.963 0.944 1.822) 2.267 2.157 ( 0.410 0.506 -2.040) 2.141 2.168 ( -0.522 1.204 -1.294) 1.843 2.290 ( 1.347 -0.198 5.863) 6.019 2.315 ( 1.186 1.098 3.217) 3.601 2.322 ( -1.219 0.522 5.966) 6.111 2.344 ( -1.129 1.029 3.376) 3.706 2.561 ( -0.049 -0.535 -6.846) 6.867 2.566 ( -0.446 -0.131 -7.327) 7.342 2.603 ( 0.714 -1.770 -6.181) 6.469 2.610 ( 0.207 -2.493 -7.016) 7.448 2.832 ( 0.002 1.558 -0.761) 1.734 2.846 ( -0.880 1.628 -2.234) 2.901 2.881 ( 0.420 2.048 0.418) 2.132 2.890 ( -0.219 2.310 -0.574) 2.391 3.057 ( 0.778 3.399 7.025) 7.843 3.075 ( -0.747 3.496 7.089) 7.940 3.092 ( 0.701 1.268 4.613) 4.835 3.109 ( -0.754 0.843 5.785) 5.895 3.223 ( -0.070 4.629 -2.271) 5.157 3.228 ( -0.504 4.397 -3.311) 5.527 3.252 ( 0.488 4.023 -2.329) 4.674 3.254 ( 0.293 3.745 -2.985) 4.798 3.473 ( 1.090 -4.944 4.345) 6.672 3.498 ( -1.137 -5.773 4.584) 7.459 3.554 ( 1.653 -7.736 -2.257) 8.226 3.590 ( -1.524 -8.350 -3.236) 9.084 3.809 ( 0.139 -10.910 0.648) 10.930 3.811 ( 0.071 -11.581 0.555) 11.594 3.813 ( 0.139 -11.546 0.627) 11.564 3.818 ( -0.183 -11.436 0.231) 11.439 5.002 ( 0.261 -5.532 -4.144) 6.916 5.008 ( -0.178 -5.443 -4.199) 6.876 5.010 ( 0.289 -5.060 -4.466) 6.755 5.017 ( -0.328 -4.948 -4.778) 6.886 5.394 ( 0.560 -3.193 4.049) 5.187 5.407 ( -0.531 -3.719 4.180) 5.619 5.435 ( 0.537 -5.181 0.072) 5.209 5.446 ( -0.468 -5.697 0.253) 5.722 5.795 ( 0.414 -3.456 0.350) 3.498 5.804 ( 0.465 -4.044 0.012) 4.070 5.813 ( -0.117 -3.343 0.594) 3.398 5.834 ( -1.132 -4.550 -0.951) 4.784 5.950 ( 0.492 -5.556 1.219) 5.709 5.960 ( -0.435 -5.198 1.049) 5.321 5.985 ( 0.406 -7.060 -1.273) 7.186 5.992 ( -0.287 -7.259 -1.180) 7.360 6.315 ( 0.325 4.273 0.215) 4.291 6.324 ( -0.436 4.060 -0.613) 4.129 6.338 ( 0.232 3.498 -0.506) 3.542 6.341 ( -0.011 3.838 -0.924) 3.947 6.585 ( 0.528 1.522 0.581) 1.712 6.590 ( 0.348 1.283 0.206) 1.346 6.603 ( -0.348 0.356 0.454) 0.674 6.609 ( -0.633 0.718 -0.053) 0.958 6.896 ( 0.223 3.510 0.943) 3.641 6.902 ( -0.302 3.740 0.717) 3.820 6.921 ( 0.120 2.542 -1.272) 2.845 6.921 ( 0.093 2.999 -1.141) 3.210 7.257 ( 0.528 3.054 0.695) 3.177 7.270 ( -0.639 2.905 0.032) 2.975 7.306 ( 0.806 1.673 -0.065) 1.858 7.322 ( -0.628 1.560 -1.192) 2.061 7.469 ( 1.057 -2.606 0.842) 2.936 7.485 ( 0.205 -2.859 -0.817) 2.980 7.511 ( -0.689 -3.360 0.495) 3.465 7.518 ( -0.775 -3.453 -0.236) 3.546 7.818 ( 0.422 0.349 0.405) 0.681 7.825 ( -0.086 0.339 -0.201) 0.403 7.848 ( -0.040 -0.573 0.157) 0.596 7.852 ( -0.270 -0.556 -0.104) 0.626 8.009 ( 0.018 0.056 0.589) 0.592 8.012 ( -0.236 0.217 0.283) 0.427 8.021 ( 0.202 -0.248 0.532) 0.621 8.023 ( 0.010 -0.087 0.315) 0.327 8.734 ( -0.023 4.125 0.338) 4.139 8.736 ( -0.190 4.035 0.237) 4.046 8.750 ( 0.194 3.264 -0.252) 3.280 8.752 ( 0.033 3.162 -0.350) 3.182 ======================= Grid point 57 (27/28) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -1.976 1.316) 2.374 1.150 ( 0.000 1.976 1.316) 2.374 1.159 ( 0.000 -6.059 0.858) 6.119 1.159 ( 0.000 6.059 0.858) 6.119 1.198 ( 0.000 -5.212 -2.918) 5.973 1.198 ( 0.000 5.212 -2.918) 5.973 1.268 ( 0.000 -0.894 0.494) 1.021 1.268 ( 0.000 0.894 0.494) 1.021 1.322 ( 0.000 -1.583 -0.171) 1.592 1.322 ( 0.000 1.583 -0.171) 1.592 1.358 ( 0.000 -0.796 -0.292) 0.848 1.358 ( 0.000 0.796 -0.292) 0.848 1.410 ( 0.000 -2.551 -0.410) 2.584 1.410 ( 0.000 2.551 -0.410) 2.584 1.444 ( 0.000 -2.307 -0.077) 2.308 1.444 ( 0.000 2.307 -0.077) 2.308 1.529 ( 0.000 -0.445 -1.739) 1.795 1.529 ( 0.000 0.445 -1.739) 1.795 1.544 ( 0.000 -0.706 -2.270) 2.377 1.544 ( 0.000 0.706 -2.270) 2.377 1.669 ( 0.000 -0.014 -0.030) 0.033 1.669 ( 0.000 0.014 -0.030) 0.033 1.724 ( 0.000 -0.853 -0.202) 0.877 1.724 ( 0.000 0.853 -0.202) 0.877 1.733 ( 0.000 -1.147 -0.064) 1.148 1.733 ( 0.000 1.147 -0.064) 1.148 1.775 ( 0.000 -2.094 2.996) 3.655 1.775 ( 0.000 2.094 2.996) 3.655 1.830 ( 0.000 -0.020 2.882) 2.882 1.830 ( 0.000 0.020 2.882) 2.882 1.832 ( 0.000 -0.898 0.115) 0.905 1.832 ( 0.000 0.898 0.115) 0.905 1.851 ( 0.000 -0.954 -0.017) 0.954 1.851 ( 0.000 0.954 -0.017) 0.954 1.887 ( 0.000 -0.994 -0.469) 1.099 1.887 ( 0.000 0.994 -0.469) 1.099 1.941 ( 0.000 -0.034 1.887) 1.887 1.941 ( 0.000 0.034 1.887) 1.887 1.999 ( 0.000 -0.690 1.009) 1.223 1.999 ( 0.000 0.690 1.009) 1.223 2.132 ( 0.000 -2.108 0.330) 2.133 2.132 ( 0.000 2.108 0.330) 2.134 2.178 ( 0.000 -1.599 1.781) 2.394 2.178 ( 0.000 1.599 1.781) 2.394 2.291 ( 0.000 -1.952 4.253) 4.680 2.291 ( 0.000 1.952 4.253) 4.680 2.356 ( 0.000 -0.913 4.970) 5.054 2.356 ( 0.000 0.913 4.970) 5.054 2.536 ( 0.000 -0.062 -8.826) 8.826 2.536 ( 0.000 0.062 -8.826) 8.826 2.584 ( 0.000 -0.651 -8.021) 8.047 2.584 ( 0.000 0.651 -8.021) 8.047 2.839 ( 0.000 -0.261 0.082) 0.273 2.839 ( 0.000 0.261 0.082) 0.273 2.916 ( 0.000 -0.299 -0.249) 0.389 2.916 ( 0.000 0.299 -0.249) 0.389 3.091 ( 0.000 -0.939 7.837) 7.893 3.091 ( 0.000 0.939 7.837) 7.893 3.113 ( 0.000 -0.085 8.991) 8.991 3.113 ( 0.000 0.085 8.991) 8.991 3.282 ( 0.000 -0.225 -5.759) 5.763 3.282 ( 0.000 0.225 -5.759) 5.763 3.289 ( 0.000 -0.427 -4.213) 4.235 3.289 ( 0.000 0.427 -4.213) 4.235 3.473 ( 0.000 -0.467 2.106) 2.157 3.473 ( 0.000 0.467 2.106) 2.157 3.483 ( 0.000 -4.605 0.960) 4.704 3.483 ( 0.000 4.605 0.960) 4.704 3.676 ( 0.000 -0.247 0.169) 0.299 3.676 ( 0.000 0.247 0.169) 0.299 3.703 ( 0.000 -0.305 -0.182) 0.355 3.703 ( 0.000 0.305 -0.182) 0.355 4.943 ( 0.000 -0.369 -4.601) 4.616 4.943 ( 0.000 0.369 -4.601) 4.616 4.959 ( 0.000 -0.517 -4.626) 4.655 4.959 ( 0.000 0.517 -4.626) 4.655 5.364 ( 0.000 -1.026 1.996) 2.245 5.364 ( 0.000 1.027 1.996) 2.245 5.379 ( 0.000 -0.953 2.424) 2.604 5.379 ( 0.000 0.953 2.424) 2.604 5.759 ( 0.000 -0.095 0.073) 0.120 5.759 ( 0.000 0.095 0.073) 0.120 5.782 ( 0.000 -0.676 0.928) 1.148 5.782 ( 0.000 0.676 0.928) 1.148 5.888 ( 0.000 -0.959 -0.619) 1.141 5.888 ( 0.000 0.959 -0.619) 1.141 5.926 ( 0.000 -0.669 -0.328) 0.745 5.926 ( 0.000 0.669 -0.328) 0.745 6.367 ( 0.000 -0.337 -0.328) 0.470 6.367 ( 0.000 0.337 -0.328) 0.470 6.390 ( 0.000 -0.175 -1.151) 1.164 6.390 ( 0.000 0.175 -1.151) 1.164 6.595 ( 0.000 -0.321 0.836) 0.896 6.595 ( 0.000 0.321 0.836) 0.896 6.611 ( 0.000 -0.721 0.288) 0.776 6.611 ( 0.000 0.721 0.288) 0.776 6.939 ( 0.000 -0.705 -0.184) 0.728 6.939 ( 0.000 0.705 -0.184) 0.728 6.953 ( 0.000 -0.403 -0.175) 0.439 6.953 ( 0.000 0.403 -0.175) 0.439 7.293 ( 0.000 -0.952 -0.475) 1.064 7.293 ( 0.000 0.952 -0.475) 1.064 7.331 ( 0.000 -1.114 0.284) 1.150 7.331 ( 0.000 1.114 0.284) 1.150 7.444 ( 0.000 -0.725 0.006) 0.725 7.444 ( 0.000 0.725 0.006) 0.725 7.483 ( 0.000 -0.176 0.039) 0.180 7.483 ( 0.000 0.176 0.039) 0.180 7.822 ( 0.000 -0.410 -0.350) 0.539 7.822 ( 0.000 0.410 -0.350) 0.539 7.850 ( 0.000 -0.126 0.370) 0.391 7.850 ( 0.000 0.126 0.370) 0.391 8.009 ( 0.000 -0.144 0.692) 0.706 8.009 ( 0.000 0.144 0.692) 0.706 8.023 ( 0.000 -0.101 0.215) 0.237 8.023 ( 0.000 0.101 0.215) 0.237 8.780 ( 0.000 -0.294 0.002) 0.294 8.780 ( 0.000 0.294 0.002) 0.294 8.780 ( 0.000 -0.179 0.016) 0.179 8.780 ( 0.000 0.179 0.016) 0.179 ======================= Grid point 59 (28/28) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -0.604 -4.819 0.077) 4.858 1.139 ( -0.605 4.819 0.077) 4.858 1.149 ( -1.306 -4.369 -0.649) 4.607 1.149 ( -1.306 4.369 -0.649) 4.607 1.193 ( 1.275 -0.921 0.357) 1.613 1.193 ( 1.275 0.921 0.357) 1.613 1.237 ( -2.211 -1.241 0.191) 2.543 1.237 ( -2.211 1.241 0.191) 2.543 1.340 ( 1.537 -0.772 -0.097) 1.723 1.340 ( 1.537 0.772 -0.097) 1.723 1.365 ( -0.367 -0.307 -0.274) 0.551 1.365 ( -0.367 0.307 -0.274) 0.551 1.424 ( 0.733 -3.288 -0.392) 3.391 1.424 ( 0.733 3.288 -0.392) 3.391 1.436 ( -0.531 -2.651 -0.348) 2.726 1.436 ( -0.531 2.651 -0.348) 2.726 1.535 ( 0.484 -0.557 -1.746) 1.895 1.535 ( 0.484 0.557 -1.746) 1.895 1.543 ( -0.168 -0.271 -2.048) 2.073 1.543 ( -0.168 0.271 -2.048) 2.073 1.687 ( 1.394 -0.103 -0.030) 1.398 1.687 ( 1.394 0.103 -0.030) 1.398 1.712 ( -0.960 -0.712 0.046) 1.196 1.712 ( -0.960 0.712 0.046) 1.196 1.740 ( 1.035 -0.537 0.165) 1.177 1.740 ( 1.035 0.538 0.165) 1.177 1.770 ( -1.027 -0.874 1.268) 1.851 1.770 ( -1.027 0.874 1.268) 1.851 1.826 ( 0.431 -0.922 1.797) 2.065 1.826 ( 0.431 0.922 1.797) 2.065 1.836 ( -0.193 -1.201 0.810) 1.462 1.836 ( -0.193 1.201 0.810) 1.462 1.862 ( 1.087 -1.111 0.226) 1.571 1.862 ( 1.087 1.111 0.226) 1.571 1.892 ( -0.982 -1.003 1.112) 1.791 1.892 ( -0.982 1.003 1.112) 1.791 1.941 ( 1.203 -0.473 1.218) 1.776 1.941 ( 1.203 0.473 1.218) 1.776 1.980 ( -1.718 -1.029 1.349) 2.415 1.980 ( -1.718 1.029 1.349) 2.415 2.141 ( 0.794 -1.913 0.423) 2.114 2.141 ( 0.794 1.913 0.423) 2.114 2.163 ( -1.113 -1.711 1.122) 2.329 2.163 ( -1.113 1.711 1.122) 2.329 2.310 ( 1.491 -1.699 4.762) 5.271 2.310 ( 1.491 1.699 4.762) 5.271 2.341 ( -1.268 -1.137 5.010) 5.291 2.341 ( -1.268 1.137 5.010) 5.291 2.550 ( 1.172 -0.236 -8.675) 8.757 2.550 ( 1.172 0.236 -8.675) 8.757 2.575 ( -0.909 -0.185 -8.301) 8.352 2.575 ( -0.909 0.185 -8.301) 8.352 2.858 ( 1.641 -0.817 0.024) 1.833 2.858 ( 1.641 0.817 0.024) 1.833 2.896 ( -1.653 -0.697 -0.139) 1.800 2.896 ( -1.653 0.698 -0.139) 1.800 3.096 ( 0.490 -0.572 7.991) 8.026 3.096 ( 0.490 0.572 7.991) 8.026 3.108 ( -0.487 -0.524 8.575) 8.605 3.108 ( -0.487 0.524 8.575) 8.605 3.285 ( 0.230 -0.814 -5.295) 5.362 3.285 ( 0.230 0.814 -5.295) 5.362 3.288 ( -0.043 -0.935 -4.484) 4.580 3.288 ( -0.044 0.935 -4.484) 4.580 3.475 ( 0.162 -1.615 1.852) 2.462 3.475 ( 0.162 1.615 1.852) 2.462 3.480 ( -0.268 -3.604 1.279) 3.834 3.480 ( -0.268 3.604 1.279) 3.834 3.683 ( 0.608 -0.114 0.067) 0.622 3.683 ( 0.608 0.114 0.067) 0.622 3.697 ( -0.540 -0.204 -0.110) 0.588 3.697 ( -0.540 0.204 -0.110) 0.588 4.947 ( 0.339 -0.396 -4.616) 4.646 4.947 ( 0.339 0.396 -4.616) 4.646 4.955 ( -0.319 -0.470 -4.629) 4.664 4.955 ( -0.319 0.470 -4.629) 4.664 5.368 ( 0.367 -1.012 2.094) 2.354 5.368 ( 0.367 1.012 2.094) 2.354 5.376 ( -0.308 -0.968 2.306) 2.520 5.376 ( -0.308 0.968 2.306) 2.520 5.764 ( 0.449 -0.324 0.322) 0.640 5.764 ( 0.449 0.324 0.322) 0.640 5.776 ( -0.519 -0.594 0.751) 1.089 5.776 ( -0.519 0.594 0.751) 1.089 5.898 ( 0.853 -0.858 -0.543) 1.326 5.898 ( 0.853 0.858 -0.543) 1.326 5.917 ( -0.787 -0.716 -0.399) 1.136 5.917 ( -0.787 0.716 -0.399) 1.136 6.372 ( 0.474 -0.408 -0.572) 0.848 6.372 ( 0.474 0.408 -0.572) 0.848 6.384 ( -0.510 -0.363 -0.974) 1.158 6.384 ( -0.510 0.363 -0.974) 1.158 6.600 ( 0.366 -0.292 0.711) 0.852 6.600 ( 0.366 0.292 0.711) 0.852 6.608 ( -0.323 -0.527 0.442) 0.760 6.608 ( -0.323 0.527 0.442) 0.760 6.942 ( 0.303 -0.696 -0.195) 0.784 6.942 ( 0.303 0.696 -0.195) 0.784 6.950 ( -0.303 -0.554 -0.191) 0.660 6.950 ( -0.303 0.554 -0.191) 0.660 7.304 ( 0.853 -0.980 -0.276) 1.328 7.304 ( 0.853 0.980 -0.276) 1.328 7.323 ( -0.768 -1.054 0.099) 1.308 7.323 ( -0.768 1.054 0.099) 1.308 7.452 ( 0.774 -0.671 0.021) 1.025 7.452 ( 0.774 0.671 0.021) 1.025 7.472 ( -0.922 -0.428 0.032) 1.017 7.472 ( -0.922 0.428 0.032) 1.017 7.829 ( 0.595 -0.383 -0.162) 0.726 7.829 ( 0.595 0.383 -0.162) 0.726 7.843 ( -0.605 -0.269 0.199) 0.692 7.843 ( -0.605 0.269 0.199) 0.692 8.013 ( 0.294 -0.275 0.567) 0.695 8.013 ( 0.294 0.275 0.567) 0.695 8.019 ( -0.267 -0.243 0.329) 0.489 8.019 ( -0.267 0.243 0.329) 0.489 8.780 ( 0.012 -0.281 0.006) 0.281 8.780 ( 0.012 0.281 0.006) 0.281 8.780 ( -0.012 -0.229 0.013) 0.229 8.780 ( -0.012 0.229 0.013) 0.230 =================== 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 3/12960 10.0 17.061 38.324 27.504 0.000 0.000 -0.000 3/12960 20.0 3.258 10.289 5.591 0.000 0.000 -0.000 3/12960 30.0 1.632 5.823 2.883 0.000 0.000 -0.000 3/12960 40.0 1.085 4.138 1.963 0.000 0.000 -0.000 3/12960 50.0 0.816 3.259 1.502 0.000 0.000 -0.000 3/12960 60.0 0.656 2.709 1.221 0.000 0.000 -0.000 3/12960 70.0 0.550 2.326 1.030 0.000 0.000 -0.000 3/12960 80.0 0.474 2.041 0.892 0.000 0.000 -0.000 3/12960 90.0 0.418 1.820 0.787 0.000 0.000 -0.000 3/12960 100.0 0.373 1.644 0.705 0.000 0.000 -0.000 3/12960 110.0 0.338 1.499 0.638 0.000 0.000 -0.000 3/12960 120.0 0.308 1.377 0.584 0.000 0.000 -0.000 3/12960 130.0 0.284 1.274 0.538 0.000 0.000 -0.000 3/12960 140.0 0.263 1.186 0.498 0.000 0.000 -0.000 3/12960 150.0 0.245 1.109 0.465 0.000 0.000 -0.000 3/12960 160.0 0.229 1.041 0.435 0.000 0.000 -0.000 3/12960 170.0 0.216 0.981 0.409 0.000 0.000 -0.000 3/12960 180.0 0.203 0.928 0.386 0.000 0.000 -0.000 3/12960 190.0 0.193 0.880 0.366 0.000 0.000 -0.000 3/12960 200.0 0.183 0.837 0.347 0.000 0.000 -0.000 3/12960 210.0 0.174 0.798 0.331 0.000 0.000 -0.000 3/12960 220.0 0.166 0.762 0.316 0.000 0.000 -0.000 3/12960 230.0 0.159 0.730 0.302 0.000 0.000 -0.000 3/12960 240.0 0.152 0.700 0.289 0.000 0.000 -0.000 3/12960 250.0 0.146 0.672 0.278 0.000 0.000 -0.000 3/12960 260.0 0.140 0.647 0.267 0.000 0.000 -0.000 3/12960 270.0 0.135 0.623 0.257 0.000 0.000 -0.000 3/12960 280.0 0.130 0.601 0.248 0.000 0.000 -0.000 3/12960 290.0 0.126 0.581 0.239 0.000 0.000 -0.000 3/12960 300.0 0.122 0.562 0.231 0.000 0.000 -0.000 3/12960 310.0 0.118 0.544 0.224 0.000 0.000 -0.000 3/12960 320.0 0.114 0.527 0.217 0.000 0.000 -0.000 3/12960 330.0 0.110 0.511 0.210 0.000 0.000 -0.000 3/12960 340.0 0.107 0.496 0.204 0.000 0.000 -0.000 3/12960 350.0 0.104 0.482 0.198 0.000 0.000 -0.000 3/12960 360.0 0.101 0.469 0.193 0.000 0.000 -0.000 3/12960 370.0 0.099 0.456 0.187 0.000 0.000 -0.000 3/12960 380.0 0.096 0.444 0.183 0.000 0.000 -0.000 3/12960 390.0 0.093 0.433 0.178 0.000 0.000 -0.000 3/12960 400.0 0.091 0.422 0.173 0.000 0.000 -0.000 3/12960 410.0 0.089 0.412 0.169 0.000 0.000 -0.000 3/12960 420.0 0.087 0.402 0.165 0.000 0.000 -0.000 3/12960 430.0 0.085 0.393 0.161 0.000 0.000 -0.000 3/12960 440.0 0.083 0.384 0.158 0.000 0.000 -0.000 3/12960 450.0 0.081 0.376 0.154 0.000 0.000 -0.000 3/12960 460.0 0.079 0.368 0.151 0.000 0.000 -0.000 3/12960 470.0 0.078 0.360 0.148 0.000 0.000 -0.000 3/12960 480.0 0.076 0.352 0.144 0.000 0.000 -0.000 3/12960 490.0 0.074 0.345 0.142 0.000 0.000 -0.000 3/12960 500.0 0.073 0.338 0.139 0.000 0.000 -0.000 3/12960 510.0 0.071 0.332 0.136 0.000 0.000 -0.000 3/12960 520.0 0.070 0.325 0.133 0.000 0.000 -0.000 3/12960 530.0 0.069 0.319 0.131 0.000 0.000 -0.000 3/12960 540.0 0.067 0.313 0.128 0.000 0.000 -0.000 3/12960 550.0 0.066 0.308 0.126 0.000 0.000 -0.000 3/12960 560.0 0.065 0.302 0.124 0.000 0.000 -0.000 3/12960 570.0 0.064 0.297 0.122 0.000 0.000 -0.000 3/12960 580.0 0.063 0.292 0.120 0.000 0.000 -0.000 3/12960 590.0 0.062 0.287 0.118 0.000 0.000 -0.000 3/12960 600.0 0.061 0.282 0.116 0.000 0.000 -0.000 3/12960 610.0 0.060 0.278 0.114 0.000 0.000 -0.000 3/12960 620.0 0.059 0.273 0.112 0.000 0.000 -0.000 3/12960 630.0 0.058 0.269 0.110 0.000 0.000 -0.000 3/12960 640.0 0.057 0.265 0.108 0.000 0.000 -0.000 3/12960 650.0 0.056 0.260 0.107 0.000 0.000 -0.000 3/12960 660.0 0.055 0.257 0.105 0.000 0.000 -0.000 3/12960 670.0 0.054 0.253 0.104 0.000 0.000 -0.000 3/12960 680.0 0.054 0.249 0.102 0.000 0.000 -0.000 3/12960 690.0 0.053 0.245 0.101 0.000 0.000 -0.000 3/12960 700.0 0.052 0.242 0.099 0.000 0.000 -0.000 3/12960 710.0 0.051 0.239 0.098 0.000 0.000 -0.000 3/12960 720.0 0.051 0.235 0.096 0.000 0.000 -0.000 3/12960 730.0 0.050 0.232 0.095 0.000 0.000 -0.000 3/12960 740.0 0.049 0.229 0.094 0.000 0.000 -0.000 3/12960 750.0 0.049 0.226 0.092 0.000 0.000 -0.000 3/12960 760.0 0.048 0.223 0.091 0.000 0.000 -0.000 3/12960 770.0 0.047 0.220 0.090 0.000 0.000 -0.000 3/12960 780.0 0.047 0.217 0.089 0.000 0.000 -0.000 3/12960 790.0 0.046 0.214 0.088 0.000 0.000 -0.000 3/12960 800.0 0.046 0.212 0.087 0.000 0.000 -0.000 3/12960 810.0 0.045 0.209 0.086 0.000 0.000 -0.000 3/12960 820.0 0.044 0.207 0.085 0.000 0.000 -0.000 3/12960 830.0 0.044 0.204 0.084 0.000 0.000 -0.000 3/12960 840.0 0.043 0.202 0.083 0.000 0.000 -0.000 3/12960 850.0 0.043 0.199 0.082 0.000 0.000 -0.000 3/12960 860.0 0.042 0.197 0.081 0.000 0.000 -0.000 3/12960 870.0 0.042 0.195 0.080 0.000 0.000 -0.000 3/12960 880.0 0.041 0.193 0.079 0.000 0.000 -0.000 3/12960 890.0 0.041 0.190 0.078 0.000 0.000 -0.000 3/12960 900.0 0.040 0.188 0.077 0.000 0.000 -0.000 3/12960 910.0 0.040 0.186 0.076 0.000 0.000 -0.000 3/12960 920.0 0.040 0.184 0.075 0.000 0.000 -0.000 3/12960 930.0 0.039 0.182 0.075 0.000 0.000 -0.000 3/12960 940.0 0.039 0.180 0.074 0.000 0.000 -0.000 3/12960 950.0 0.038 0.178 0.073 0.000 0.000 -0.000 3/12960 960.0 0.038 0.177 0.072 0.000 0.000 -0.000 3/12960 970.0 0.038 0.175 0.072 0.000 0.000 -0.000 3/12960 980.0 0.037 0.173 0.071 0.000 0.000 -0.000 3/12960 990.0 0.037 0.171 0.070 0.000 0.000 -0.000 3/12960 1000.0 0.036 0.170 0.069 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m3123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:13:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|