----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:46:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.986433199999999 4.986433199999999 5.196860985000000 b 4.986433199999999 -4.986433199999999 5.196860985000000 c 4.986433199999999 4.986433199999999 -5.196860985000000 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *3 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 4 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 *5 I 0.65327910212212 0.15327910212212 0.80655820424423 126.904 6 I 0.34672089787788 0.84672089787788 0.19344179575577 126.904 7 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 8 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 *9 F 0.63898735608588 0.13898735608588 0.50000000000000 18.998 10 F 0.13898735608588 0.63898735608588 0.50000000000000 18.998 11 F 0.36101264391412 0.86101264391412 0.50000000000000 18.998 12 F 0.86101264391412 0.36101264391412 0.50000000000000 18.998 *13 F 0.78571120471012 0.28571120471012 0.07142240942024 18.998 14 F 0.21428879528988 0.71428879528988 0.92857759057976 18.998 15 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 16 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 *17 F 0.45104602498018 0.14497210495166 0.85194155361819 18.998 18 F 0.29303055133347 0.59910447136198 0.14805844638181 18.998 19 F 0.95104602498018 0.09910447136198 0.30607392002852 18.998 20 F 0.79303055133347 0.64497210495166 0.69392607997148 18.998 21 F 0.59910447136198 0.45104602498018 0.30607392002852 18.998 22 F 0.14497210495166 0.29303055133347 0.69392607997148 18.998 23 F 0.64497210495166 0.95104602498018 0.85194155361820 18.998 24 F 0.09910447136198 0.79303055133347 0.14805844638181 18.998 25 F 0.54895397501982 0.85502789504834 0.14805844638181 18.998 26 F 0.70696944866653 0.40089552863802 0.85194155361819 18.998 27 F 0.04895397501982 0.90089552863802 0.69392607997148 18.998 28 F 0.20696944866653 0.35502789504834 0.30607392002852 18.998 29 F 0.40089552863802 0.54895397501982 0.69392607997148 18.998 30 F 0.85502789504834 0.70696944866654 0.30607392002852 18.998 31 F 0.35502789504834 0.04895397501982 0.14805844638181 18.998 32 F 0.90089552863802 0.20696944866653 0.85194155361819 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.972866399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.972866399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.393721970000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 *5 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 3 6 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 4 7 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 3 8 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 4 *9 I 0.15327910212212 0.65327910212212 0.00000000000000 126.904 > 5 10 I 0.34672089787788 0.84672089787788 0.50000000000000 126.904 > 6 11 I 0.34672089787788 0.15327910212212 0.00000000000000 126.904 > 7 12 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 > 8 13 I 0.65327910212212 0.15327910212212 0.50000000000000 126.904 > 5 14 I 0.84672089787788 0.34672089787788 0.00000000000000 126.904 > 6 15 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 > 7 16 I 0.65327910212212 0.84672089787788 0.00000000000000 126.904 > 8 *17 F 0.50000000000000 0.00000000000000 0.63898735608588 18.998 > 9 18 F 0.00000000000000 0.50000000000000 0.63898735608588 18.998 > 10 19 F 0.00000000000000 0.50000000000000 0.86101264391412 18.998 > 11 20 F 0.50000000000000 0.00000000000000 0.86101264391412 18.998 > 12 *21 F 0.78571120471012 0.28571120471012 0.50000000000000 18.998 > 13 22 F 0.71428879528988 0.21428879528988 0.00000000000000 18.998 > 14 23 F 0.21428879528988 0.28571120471012 0.00000000000000 18.998 > 15 24 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 > 16 *25 F 0.27293381679484 0.57900773682336 0.87203828815682 18.998 > 17 26 F 0.22706618320516 0.92099226317664 0.37203828815682 18.998 > 18 27 F 0.22706618320516 0.07900773682336 0.87203828815682 18.998 > 19 28 F 0.77293381679484 0.92099226317664 0.87203828815682 18.998 > 20 29 F 0.07900773682336 0.22706618320516 0.37203828815682 18.998 > 21 30 F 0.42099226317664 0.27293381679484 0.87203828815682 18.998 > 22 31 F 0.07900773682336 0.77293381679484 0.87203828815682 18.998 > 23 32 F 0.92099226317664 0.22706618320516 0.87203828815682 18.998 > 24 33 F 0.22706618320516 0.92099226317664 0.62796171184318 18.998 > 25 34 F 0.27293381679484 0.57900773682336 0.12796171184318 18.998 > 26 35 F 0.27293381679484 0.42099226317664 0.62796171184318 18.998 > 27 36 F 0.72706618320516 0.57900773682336 0.62796171184318 18.998 > 28 37 F 0.42099226317664 0.27293381679484 0.12796171184318 18.998 > 29 38 F 0.07900773682336 0.22706618320516 0.62796171184318 18.998 > 30 39 F 0.42099226317664 0.72706618320516 0.62796171184318 18.998 > 31 40 F 0.57900773682336 0.27293381679484 0.62796171184318 18.998 > 32 41 F 0.00000000000000 0.50000000000000 0.13898735608588 18.998 > 9 42 F 0.50000000000000 0.00000000000000 0.13898735608588 18.998 > 10 43 F 0.50000000000000 0.00000000000000 0.36101264391412 18.998 > 11 44 F 0.00000000000000 0.50000000000000 0.36101264391412 18.998 > 12 45 F 0.28571120471012 0.78571120471012 0.00000000000000 18.998 > 13 46 F 0.21428879528988 0.71428879528988 0.50000000000000 18.998 > 14 47 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 > 15 48 F 0.78571120471012 0.71428879528988 0.00000000000000 18.998 > 16 49 F 0.77293381679484 0.07900773682336 0.37203828815682 18.998 > 17 50 F 0.72706618320516 0.42099226317664 0.87203828815682 18.998 > 18 51 F 0.72706618320516 0.57900773682336 0.37203828815682 18.998 > 19 52 F 0.27293381679484 0.42099226317664 0.37203828815682 18.998 > 20 53 F 0.57900773682336 0.72706618320516 0.87203828815682 18.998 > 21 54 F 0.92099226317664 0.77293381679484 0.37203828815682 18.998 > 22 55 F 0.57900773682336 0.27293381679484 0.37203828815682 18.998 > 23 56 F 0.42099226317664 0.72706618320516 0.37203828815682 18.998 > 24 57 F 0.72706618320516 0.42099226317664 0.12796171184318 18.998 > 25 58 F 0.77293381679484 0.07900773682336 0.62796171184318 18.998 > 26 59 F 0.77293381679484 0.92099226317664 0.12796171184318 18.998 > 27 60 F 0.22706618320516 0.07900773682336 0.12796171184318 18.998 > 28 61 F 0.92099226317664 0.77293381679484 0.62796171184318 18.998 > 29 62 F 0.57900773682336 0.72706618320516 0.12796171184318 18.998 > 30 63 F 0.92099226317664 0.22706618320516 0.12796171184318 18.998 > 31 64 F 0.07900773682336 0.77293381679484 0.12796171184318 18.998 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.972866399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.972866399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.393721970000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 *5 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 3 6 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 4 7 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 3 8 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 4 *9 I 0.15327910212212 0.65327910212212 0.00000000000000 126.904 > 5 10 I 0.34672089787788 0.84672089787788 0.50000000000000 126.904 > 6 11 I 0.34672089787788 0.15327910212212 0.00000000000000 126.904 > 7 12 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 > 8 13 I 0.65327910212212 0.15327910212212 0.50000000000000 126.904 > 5 14 I 0.84672089787788 0.34672089787788 0.00000000000000 126.904 > 6 15 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 > 7 16 I 0.65327910212212 0.84672089787788 0.00000000000000 126.904 > 8 *17 F 0.50000000000000 0.00000000000000 0.63898735608588 18.998 > 9 18 F 0.00000000000000 0.50000000000000 0.63898735608588 18.998 > 10 19 F 0.00000000000000 0.50000000000000 0.86101264391412 18.998 > 11 20 F 0.50000000000000 0.00000000000000 0.86101264391412 18.998 > 12 *21 F 0.78571120471012 0.28571120471012 0.50000000000000 18.998 > 13 22 F 0.71428879528988 0.21428879528988 0.00000000000000 18.998 > 14 23 F 0.21428879528988 0.28571120471012 0.00000000000000 18.998 > 15 24 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 > 16 *25 F 0.27293381679484 0.57900773682336 0.87203828815682 18.998 > 17 26 F 0.22706618320516 0.92099226317664 0.37203828815682 18.998 > 18 27 F 0.22706618320516 0.07900773682336 0.87203828815682 18.998 > 19 28 F 0.77293381679484 0.92099226317664 0.87203828815682 18.998 > 20 29 F 0.07900773682336 0.22706618320516 0.37203828815682 18.998 > 21 30 F 0.42099226317664 0.27293381679484 0.87203828815682 18.998 > 22 31 F 0.07900773682336 0.77293381679484 0.87203828815682 18.998 > 23 32 F 0.92099226317664 0.22706618320516 0.87203828815682 18.998 > 24 33 F 0.22706618320516 0.92099226317664 0.62796171184318 18.998 > 25 34 F 0.27293381679484 0.57900773682336 0.12796171184318 18.998 > 26 35 F 0.27293381679484 0.42099226317664 0.62796171184318 18.998 > 27 36 F 0.72706618320516 0.57900773682336 0.62796171184318 18.998 > 28 37 F 0.42099226317664 0.27293381679484 0.12796171184318 18.998 > 29 38 F 0.07900773682336 0.22706618320516 0.62796171184318 18.998 > 30 39 F 0.42099226317664 0.72706618320516 0.62796171184318 18.998 > 31 40 F 0.57900773682336 0.27293381679484 0.62796171184318 18.998 > 32 41 F 0.00000000000000 0.50000000000000 0.13898735608588 18.998 > 9 42 F 0.50000000000000 0.00000000000000 0.13898735608588 18.998 > 10 43 F 0.50000000000000 0.00000000000000 0.36101264391412 18.998 > 11 44 F 0.00000000000000 0.50000000000000 0.36101264391412 18.998 > 12 45 F 0.28571120471012 0.78571120471012 0.00000000000000 18.998 > 13 46 F 0.21428879528988 0.71428879528988 0.50000000000000 18.998 > 14 47 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 > 15 48 F 0.78571120471012 0.71428879528988 0.00000000000000 18.998 > 16 49 F 0.77293381679484 0.07900773682336 0.37203828815682 18.998 > 17 50 F 0.72706618320516 0.42099226317664 0.87203828815682 18.998 > 18 51 F 0.72706618320516 0.57900773682336 0.37203828815682 18.998 > 19 52 F 0.27293381679484 0.42099226317664 0.37203828815682 18.998 > 20 53 F 0.57900773682336 0.72706618320516 0.87203828815682 18.998 > 21 54 F 0.92099226317664 0.77293381679484 0.37203828815682 18.998 > 22 55 F 0.57900773682336 0.27293381679484 0.37203828815682 18.998 > 23 56 F 0.42099226317664 0.72706618320516 0.37203828815682 18.998 > 24 57 F 0.72706618320516 0.42099226317664 0.12796171184318 18.998 > 25 58 F 0.77293381679484 0.07900773682336 0.62796171184318 18.998 > 26 59 F 0.77293381679484 0.92099226317664 0.12796171184318 18.998 > 27 60 F 0.22706618320516 0.07900773682336 0.12796171184318 18.998 > 28 61 F 0.92099226317664 0.77293381679484 0.62796171184318 18.998 > 29 62 F 0.57900773682336 0.72706618320516 0.12796171184318 18.998 > 30 63 F 0.92099226317664 0.22706618320516 0.12796171184318 18.998 > 31 64 F 0.07900773682336 0.77293381679484 0.12796171184318 18.998 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1544045 0.0000000 0.0000000 0.0000000 2.1544045 0.0000000 0.0000000 0.0000000 2.2854158 -------------------------- Born effective charges -------------------------- 1 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 2 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 3 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 4 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 5 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 6 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 7 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 8 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 9 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 10 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 11 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 12 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 13 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 14 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 15 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 16 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 17 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 18 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 19 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 20 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 21 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 22 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 23 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 24 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 25 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 26 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 27 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 28 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 29 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 30 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 31 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 32 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 11868/11868 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 672 Number of blocks in projector: 672 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (672, 650), data: False |-- (116, 110), data: True |-- (152, 147), data: True |-- (180, 173), data: True |-- (224, 220), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.361 Solver_block: 200 / 240 - Time: 0.359 Solver_block: 240 / 240 - Time: 0.164 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.896 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 11868/11868 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 672 Number of blocks in projector: 672 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (672, 650), data: False |-- (116, 110), data: True |-- (152, 147), data: True |-- (180, 173), data: True |-- (224, 220), 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 21:46:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:46:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.986433199999999 4.986433199999999 5.196860985000000 b 4.986433199999999 -4.986433199999999 5.196860985000000 c 4.986433199999999 4.986433199999999 -5.196860985000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 4 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 5 I 0.65327910212212 0.15327910212212 0.80655820424423 126.904 6 I 0.34672089787788 0.84672089787788 0.19344179575577 126.904 7 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 8 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 9 F 0.63898735608588 0.13898735608588 0.50000000000000 18.998 10 F 0.13898735608588 0.63898735608588 0.50000000000000 18.998 11 F 0.36101264391412 0.86101264391412 0.50000000000000 18.998 12 F 0.86101264391412 0.36101264391412 0.50000000000000 18.998 13 F 0.78571120471012 0.28571120471012 0.07142240942024 18.998 14 F 0.21428879528988 0.71428879528988 0.92857759057976 18.998 15 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 16 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 17 F 0.45104602498018 0.14497210495166 0.85194155361819 18.998 18 F 0.29303055133347 0.59910447136198 0.14805844638181 18.998 19 F 0.95104602498018 0.09910447136198 0.30607392002852 18.998 20 F 0.79303055133347 0.64497210495166 0.69392607997148 18.998 21 F 0.59910447136198 0.45104602498018 0.30607392002852 18.998 22 F 0.14497210495166 0.29303055133347 0.69392607997148 18.998 23 F 0.64497210495166 0.95104602498018 0.85194155361820 18.998 24 F 0.09910447136198 0.79303055133347 0.14805844638181 18.998 25 F 0.54895397501982 0.85502789504834 0.14805844638181 18.998 26 F 0.70696944866653 0.40089552863802 0.85194155361819 18.998 27 F 0.04895397501982 0.90089552863802 0.69392607997148 18.998 28 F 0.20696944866653 0.35502789504834 0.30607392002852 18.998 29 F 0.40089552863802 0.54895397501982 0.69392607997148 18.998 30 F 0.85502789504834 0.70696944866654 0.30607392002852 18.998 31 F 0.35502789504834 0.04895397501982 0.14805844638181 18.998 32 F 0.90089552863802 0.20696944866653 0.85194155361819 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.972866399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.972866399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.393721970000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 5 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 5 6 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 6 7 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 5 8 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 6 9 I 0.15327910212212 0.65327910212212 0.00000000000000 126.904 > 9 10 I 0.34672089787788 0.84672089787788 0.50000000000000 126.904 > 10 11 I 0.34672089787788 0.15327910212212 0.00000000000000 126.904 > 11 12 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 > 12 13 I 0.65327910212212 0.15327910212212 0.50000000000000 126.904 > 9 14 I 0.84672089787788 0.34672089787788 0.00000000000000 126.904 > 10 15 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 > 11 16 I 0.65327910212212 0.84672089787788 0.00000000000000 126.904 > 12 17 F 0.50000000000000 0.00000000000000 0.63898735608588 18.998 > 17 18 F 0.00000000000000 0.50000000000000 0.63898735608588 18.998 > 18 19 F 0.00000000000000 0.50000000000000 0.86101264391412 18.998 > 19 20 F 0.50000000000000 0.00000000000000 0.86101264391412 18.998 > 20 21 F 0.78571120471012 0.28571120471012 0.50000000000000 18.998 > 21 22 F 0.71428879528988 0.21428879528988 0.00000000000000 18.998 > 22 23 F 0.21428879528988 0.28571120471012 0.00000000000000 18.998 > 23 24 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 > 24 25 F 0.27293381679484 0.57900773682336 0.87203828815682 18.998 > 25 26 F 0.22706618320516 0.92099226317664 0.37203828815682 18.998 > 26 27 F 0.22706618320516 0.07900773682336 0.87203828815682 18.998 > 27 28 F 0.77293381679484 0.92099226317664 0.87203828815682 18.998 > 28 29 F 0.07900773682336 0.22706618320516 0.37203828815682 18.998 > 29 30 F 0.42099226317664 0.27293381679484 0.87203828815682 18.998 > 30 31 F 0.07900773682336 0.77293381679484 0.87203828815682 18.998 > 31 32 F 0.92099226317664 0.22706618320516 0.87203828815682 18.998 > 32 33 F 0.22706618320516 0.92099226317664 0.62796171184318 18.998 > 33 34 F 0.27293381679484 0.57900773682336 0.12796171184318 18.998 > 34 35 F 0.27293381679484 0.42099226317664 0.62796171184318 18.998 > 35 36 F 0.72706618320516 0.57900773682336 0.62796171184318 18.998 > 36 37 F 0.42099226317664 0.27293381679484 0.12796171184318 18.998 > 37 38 F 0.07900773682336 0.22706618320516 0.62796171184318 18.998 > 38 39 F 0.42099226317664 0.72706618320516 0.62796171184318 18.998 > 39 40 F 0.57900773682336 0.27293381679484 0.62796171184318 18.998 > 40 41 F 0.00000000000000 0.50000000000000 0.13898735608588 18.998 > 17 42 F 0.50000000000000 0.00000000000000 0.13898735608588 18.998 > 18 43 F 0.50000000000000 0.00000000000000 0.36101264391412 18.998 > 19 44 F 0.00000000000000 0.50000000000000 0.36101264391412 18.998 > 20 45 F 0.28571120471012 0.78571120471012 0.00000000000000 18.998 > 21 46 F 0.21428879528988 0.71428879528988 0.50000000000000 18.998 > 22 47 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 > 23 48 F 0.78571120471012 0.71428879528988 0.00000000000000 18.998 > 24 49 F 0.77293381679484 0.07900773682336 0.37203828815682 18.998 > 25 50 F 0.72706618320516 0.42099226317664 0.87203828815682 18.998 > 26 51 F 0.72706618320516 0.57900773682336 0.37203828815682 18.998 > 27 52 F 0.27293381679484 0.42099226317664 0.37203828815682 18.998 > 28 53 F 0.57900773682336 0.72706618320516 0.87203828815682 18.998 > 29 54 F 0.92099226317664 0.77293381679484 0.37203828815682 18.998 > 30 55 F 0.57900773682336 0.27293381679484 0.37203828815682 18.998 > 31 56 F 0.42099226317664 0.72706618320516 0.37203828815682 18.998 > 32 57 F 0.72706618320516 0.42099226317664 0.12796171184318 18.998 > 33 58 F 0.77293381679484 0.07900773682336 0.62796171184318 18.998 > 34 59 F 0.77293381679484 0.92099226317664 0.12796171184318 18.998 > 35 60 F 0.22706618320516 0.07900773682336 0.12796171184318 18.998 > 36 61 F 0.92099226317664 0.77293381679484 0.62796171184318 18.998 > 37 62 F 0.57900773682336 0.72706618320516 0.12796171184318 18.998 > 38 63 F 0.92099226317664 0.22706618320516 0.12796171184318 18.998 > 39 64 F 0.07900773682336 0.77293381679484 0.12796171184318 18.998 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1544045 0.0000000 0.0000000 0.0000000 2.1544045 0.0000000 0.0000000 0.0000000 2.2854158 -------------------------- Born effective charges -------------------------- 1 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 2 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 3 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 4 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 5 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 6 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 7 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 8 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 9 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 10 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 11 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 12 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 13 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 14 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 15 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 16 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 17 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 18 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 19 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 20 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 21 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 22 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 23 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 24 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 25 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 26 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 27 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 28 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 29 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 30 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 31 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 32 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 21:46:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:46:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.986433199999999 4.986433199999999 5.196860985000000 b 4.986433199999999 -4.986433199999999 5.196860985000000 c 4.986433199999999 4.986433199999999 -5.196860985000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 3 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 4 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 5 I 0.65327910212212 0.15327910212212 0.80655820424423 126.904 6 I 0.34672089787788 0.84672089787788 0.19344179575577 126.904 7 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 8 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 9 F 0.63898735608588 0.13898735608588 0.50000000000000 18.998 10 F 0.13898735608588 0.63898735608588 0.50000000000000 18.998 11 F 0.36101264391412 0.86101264391412 0.50000000000000 18.998 12 F 0.86101264391412 0.36101264391412 0.50000000000000 18.998 13 F 0.78571120471012 0.28571120471012 0.07142240942024 18.998 14 F 0.21428879528988 0.71428879528988 0.92857759057976 18.998 15 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 16 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 17 F 0.45104602498018 0.14497210495166 0.85194155361819 18.998 18 F 0.29303055133347 0.59910447136198 0.14805844638181 18.998 19 F 0.95104602498018 0.09910447136198 0.30607392002852 18.998 20 F 0.79303055133347 0.64497210495166 0.69392607997148 18.998 21 F 0.59910447136198 0.45104602498018 0.30607392002852 18.998 22 F 0.14497210495166 0.29303055133347 0.69392607997148 18.998 23 F 0.64497210495166 0.95104602498018 0.85194155361820 18.998 24 F 0.09910447136198 0.79303055133347 0.14805844638181 18.998 25 F 0.54895397501982 0.85502789504834 0.14805844638181 18.998 26 F 0.70696944866653 0.40089552863802 0.85194155361819 18.998 27 F 0.04895397501982 0.90089552863802 0.69392607997148 18.998 28 F 0.20696944866653 0.35502789504834 0.30607392002852 18.998 29 F 0.40089552863802 0.54895397501982 0.69392607997148 18.998 30 F 0.85502789504834 0.70696944866654 0.30607392002852 18.998 31 F 0.35502789504834 0.04895397501982 0.14805844638181 18.998 32 F 0.90089552863802 0.20696944866653 0.85194155361819 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.972866399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.972866399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.393721970000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 5 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 5 6 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 6 7 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 5 8 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 6 9 I 0.15327910212212 0.65327910212212 0.00000000000000 126.904 > 9 10 I 0.34672089787788 0.84672089787788 0.50000000000000 126.904 > 10 11 I 0.34672089787788 0.15327910212212 0.00000000000000 126.904 > 11 12 I 0.15327910212212 0.34672089787788 0.50000000000000 126.904 > 12 13 I 0.65327910212212 0.15327910212212 0.50000000000000 126.904 > 9 14 I 0.84672089787788 0.34672089787788 0.00000000000000 126.904 > 10 15 I 0.84672089787788 0.65327910212212 0.50000000000000 126.904 > 11 16 I 0.65327910212212 0.84672089787788 0.00000000000000 126.904 > 12 17 F 0.50000000000000 0.00000000000000 0.63898735608588 18.998 > 17 18 F 0.00000000000000 0.50000000000000 0.63898735608588 18.998 > 18 19 F 0.00000000000000 0.50000000000000 0.86101264391412 18.998 > 19 20 F 0.50000000000000 0.00000000000000 0.86101264391412 18.998 > 20 21 F 0.78571120471012 0.28571120471012 0.50000000000000 18.998 > 21 22 F 0.71428879528988 0.21428879528988 0.00000000000000 18.998 > 22 23 F 0.21428879528988 0.28571120471012 0.00000000000000 18.998 > 23 24 F 0.28571120471012 0.21428879528988 0.50000000000000 18.998 > 24 25 F 0.27293381679484 0.57900773682336 0.87203828815682 18.998 > 25 26 F 0.22706618320516 0.92099226317664 0.37203828815682 18.998 > 26 27 F 0.22706618320516 0.07900773682336 0.87203828815682 18.998 > 27 28 F 0.77293381679484 0.92099226317664 0.87203828815682 18.998 > 28 29 F 0.07900773682336 0.22706618320516 0.37203828815682 18.998 > 29 30 F 0.42099226317664 0.27293381679484 0.87203828815682 18.998 > 30 31 F 0.07900773682336 0.77293381679484 0.87203828815682 18.998 > 31 32 F 0.92099226317664 0.22706618320516 0.87203828815682 18.998 > 32 33 F 0.22706618320516 0.92099226317664 0.62796171184318 18.998 > 33 34 F 0.27293381679484 0.57900773682336 0.12796171184318 18.998 > 34 35 F 0.27293381679484 0.42099226317664 0.62796171184318 18.998 > 35 36 F 0.72706618320516 0.57900773682336 0.62796171184318 18.998 > 36 37 F 0.42099226317664 0.27293381679484 0.12796171184318 18.998 > 37 38 F 0.07900773682336 0.22706618320516 0.62796171184318 18.998 > 38 39 F 0.42099226317664 0.72706618320516 0.62796171184318 18.998 > 39 40 F 0.57900773682336 0.27293381679484 0.62796171184318 18.998 > 40 41 F 0.00000000000000 0.50000000000000 0.13898735608588 18.998 > 17 42 F 0.50000000000000 0.00000000000000 0.13898735608588 18.998 > 18 43 F 0.50000000000000 0.00000000000000 0.36101264391412 18.998 > 19 44 F 0.00000000000000 0.50000000000000 0.36101264391412 18.998 > 20 45 F 0.28571120471012 0.78571120471012 0.00000000000000 18.998 > 21 46 F 0.21428879528988 0.71428879528988 0.50000000000000 18.998 > 22 47 F 0.71428879528988 0.78571120471012 0.50000000000000 18.998 > 23 48 F 0.78571120471012 0.71428879528988 0.00000000000000 18.998 > 24 49 F 0.77293381679484 0.07900773682336 0.37203828815682 18.998 > 25 50 F 0.72706618320516 0.42099226317664 0.87203828815682 18.998 > 26 51 F 0.72706618320516 0.57900773682336 0.37203828815682 18.998 > 27 52 F 0.27293381679484 0.42099226317664 0.37203828815682 18.998 > 28 53 F 0.57900773682336 0.72706618320516 0.87203828815682 18.998 > 29 54 F 0.92099226317664 0.77293381679484 0.37203828815682 18.998 > 30 55 F 0.57900773682336 0.27293381679484 0.37203828815682 18.998 > 31 56 F 0.42099226317664 0.72706618320516 0.37203828815682 18.998 > 32 57 F 0.72706618320516 0.42099226317664 0.12796171184318 18.998 > 33 58 F 0.77293381679484 0.07900773682336 0.62796171184318 18.998 > 34 59 F 0.77293381679484 0.92099226317664 0.12796171184318 18.998 > 35 60 F 0.22706618320516 0.07900773682336 0.12796171184318 18.998 > 36 61 F 0.92099226317664 0.77293381679484 0.62796171184318 18.998 > 37 62 F 0.57900773682336 0.72706618320516 0.12796171184318 18.998 > 38 63 F 0.92099226317664 0.22706618320516 0.12796171184318 18.998 > 39 64 F 0.07900773682336 0.77293381679484 0.12796171184318 18.998 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1544045 0.0000000 0.0000000 0.0000000 2.1544045 0.0000000 0.0000000 0.0000000 2.2854158 -------------------------- Born effective charges -------------------------- 1 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 2 K 1.4754814 0.0000000 0.0000000 0.0000000 1.4754814 0.0000000 0.0000000 0.0000000 1.2895256 3 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 4 H 0.2112520 0.0000000 0.0000000 0.0000000 0.2112520 0.0000000 0.0000000 0.0000000 2.8314654 5 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 6 I 4.3004889 -0.0077607 0.0000000 -0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 7 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 8 I 4.3004889 0.0077607 0.0000000 0.0077607 4.3004889 0.0000000 0.0000000 0.0000000 4.7496420 9 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 10 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 11 F -0.8603102 -0.4838910 0.0000000 -0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 12 F -0.8603102 0.4838910 0.0000000 0.4838910 -0.8603102 0.0000000 0.0000000 0.0000000 -2.1261637 13 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 14 F -0.9473634 -0.5304445 0.0000000 -0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 15 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 16 F -0.9473634 0.5304445 0.0000000 0.5304445 -0.9473634 0.0000000 0.0000000 0.0000000 -0.3816646 17 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 18 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 19 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 20 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 21 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 22 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 23 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 24 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 25 F -1.0836080 0.2631843 0.5749065 0.3283155 -0.5844830 -0.3684016 0.7348713 -0.3504133 -1.0755773 26 F -1.0836080 0.2631843 -0.5749065 0.3283155 -0.5844830 0.3684016 -0.7348713 0.3504133 -1.0755773 27 F -1.0836080 -0.2631843 -0.5749065 -0.3283155 -0.5844830 -0.3684016 -0.7348713 -0.3504133 -1.0755773 28 F -1.0836080 -0.2631843 0.5749065 -0.3283155 -0.5844830 0.3684016 0.7348713 0.3504133 -1.0755773 29 F -0.5844830 -0.3283155 -0.3684016 -0.2631843 -1.0836080 -0.5749065 -0.3504133 -0.7348713 -1.0755773 30 F -0.5844830 -0.3283155 0.3684016 -0.2631843 -1.0836080 0.5749065 0.3504133 0.7348713 -1.0755773 31 F -0.5844830 0.3283155 -0.3684016 0.2631843 -1.0836080 0.5749065 -0.3504133 0.7348713 -1.0755773 32 F -0.5844830 0.3283155 0.3684016 0.2631843 -1.0836080 -0.5749065 0.3504133 -0.7348713 -1.0755773 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) 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 ... [ 7 7 7 ] 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: 0.52, Number of G-points: 321, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 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 0.488 ( 0.000 0.000 0.000) 0.000 0.488 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.044 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 8.376 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 9.827 ( 0.000 0.000 0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.193 ( 0.000 0.000 0.000) 0.000 10.193 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 15.517 ( 0.000 0.000 0.000) 0.000 15.569 ( 0.000 0.000 0.000) 0.000 15.569 ( 0.000 0.000 0.000) 0.000 15.717 ( 0.000 0.000 0.000) 0.000 16.074 ( 0.000 0.000 0.000) 0.000 16.245 ( 0.000 0.000 0.000) 0.000 16.245 ( 0.000 0.000 0.000) 0.000 16.315 ( 0.000 0.000 0.000) 0.000 16.399 ( 0.000 0.000 0.000) 0.000 16.424 ( 0.000 0.000 0.000) 0.000 16.478 ( 0.000 0.000 0.000) 0.000 16.552 ( 0.000 0.000 0.000) 0.000 16.552 ( 0.000 0.000 0.000) 0.000 16.815 ( 0.000 0.000 0.000) 0.000 16.902 ( 0.000 0.000 0.000) 0.000 16.902 ( 0.000 0.000 0.000) 0.000 18.360 ( 0.000 0.000 0.000) 0.000 18.395 ( 0.000 0.000 0.000) 0.000 18.514 ( 0.000 0.000 0.000) 0.000 18.548 ( 0.000 0.000 0.000) 0.000 18.548 ( 0.000 0.000 0.000) 0.000 19.027 ( 0.000 0.000 0.000) 0.000 34.089 ( 0.000 0.000 0.000) 0.000 34.089 ( 0.000 0.000 0.000) 0.000 34.128 ( 0.000 0.000 0.000) 0.000 34.128 ( 0.000 0.000 0.000) 0.000 42.536 ( 0.000 0.000 0.000) 0.000 48.000 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.159 ( -0.000 10.890 0.523) 10.902 0.196 ( 0.000 6.777 10.197) 12.243 0.465 ( 0.000 3.689 12.744) 13.267 0.563 ( 0.000 -0.550 7.228) 7.249 0.632 ( 0.000 9.494 14.628) 17.439 0.922 ( -0.000 -2.523 -5.659) 6.196 1.024 ( -0.000 1.148 -2.725) 2.957 1.041 ( -0.000 3.235 -2.080) 3.845 1.086 ( 0.000 -2.511 5.781) 6.302 1.237 ( 0.000 1.409 2.848) 3.178 1.304 ( -0.000 -3.666 -4.950) 6.160 1.353 ( -0.000 2.044 -2.853) 3.509 1.392 ( -0.000 4.029 -2.552) 4.769 1.519 ( -0.000 -1.552 -3.426) 3.761 1.541 ( -0.000 1.333 -4.104) 4.315 1.559 ( -0.000 4.691 -0.112) 4.692 1.629 ( 0.000 -0.929 11.760) 11.796 1.992 ( 0.000 -1.440 3.958) 4.212 2.077 ( 0.000 -0.354 1.792) 1.827 2.097 ( -0.000 2.302 0.555) 2.368 2.280 ( 0.000 2.773 3.834) 4.732 2.411 ( -0.000 -2.165 -7.188) 7.507 2.447 ( 0.000 -0.544 1.703) 1.788 2.655 ( 0.000 -3.169 -0.080) 3.170 2.996 ( 0.000 -0.792 6.128) 6.179 3.094 ( 0.000 -0.277 0.956) 0.995 3.096 ( 0.000 0.050 0.692) 0.693 3.380 ( 0.000 -22.119 29.516) 36.884 3.627 ( 0.000 -1.263 0.381) 1.320 3.654 ( -0.000 1.339 1.738) 2.194 3.655 ( 0.000 1.111 2.293) 2.548 3.787 ( -0.000 0.471 -3.698) 3.728 4.071 ( 0.000 -0.659 2.426) 2.514 4.278 ( -0.000 2.252 -21.392) 21.510 4.445 ( -0.000 0.478 -4.885) 4.909 4.465 ( -0.000 -0.590 -8.834) 8.854 4.830 ( 0.000 -2.661 2.915) 3.947 4.845 ( 0.000 -0.901 1.521) 1.767 5.097 ( 0.000 0.194 0.789) 0.813 5.132 ( 0.000 0.491 11.903) 11.913 5.152 ( -0.000 -0.087 -0.261) 0.275 5.182 ( -0.000 0.164 -0.446) 0.475 5.207 ( -0.000 1.758 -2.244) 2.850 5.320 ( 0.000 -0.729 -0.633) 0.965 5.343 ( -0.000 2.227 1.790) 2.857 5.559 ( 0.000 -8.512 10.391) 13.432 5.715 ( -0.000 0.530 0.381) 0.652 6.043 ( -0.000 1.975 -4.705) 5.103 6.060 ( -0.000 2.276 -2.500) 3.381 6.067 ( -0.000 0.582 -0.675) 0.892 6.256 ( 0.000 0.196 0.314) 0.370 6.263 ( -0.000 0.880 0.445) 0.986 6.943 ( 0.000 -1.662 0.278) 1.685 7.019 ( 0.000 -1.604 -0.425) 1.659 7.022 ( -0.000 2.761 0.447) 2.797 7.070 ( -0.000 5.499 -4.373) 7.026 8.277 ( 0.000 -0.178 0.042) 0.183 8.357 ( -0.000 -0.410 -1.813) 1.858 8.430 ( 0.000 -0.802 0.624) 1.016 8.433 ( -0.000 12.993 -12.586) 18.089 9.878 ( 0.000 -0.121 0.737) 0.747 9.883 ( 0.000 -2.302 3.071) 3.838 9.968 ( -0.000 -0.098 -0.572) 0.581 9.968 ( -0.000 -0.075 -0.582) 0.587 10.142 ( -0.000 0.242 -0.051) 0.248 10.188 ( 0.000 -0.458 -0.081) 0.465 10.201 ( 0.000 0.022 0.324) 0.324 10.213 ( -0.000 1.797 -1.726) 2.492 15.521 ( 0.000 0.091 0.565) 0.572 15.584 ( 0.000 0.340 1.941) 1.971 15.586 ( 0.000 0.557 1.838) 1.921 16.035 ( 0.000 -5.349 2.611) 5.953 16.089 ( 0.000 -10.161 -11.430) 15.294 16.172 ( 0.000 -4.330 10.631) 11.478 16.216 ( -0.000 -1.028 -8.246) 8.310 16.265 ( 0.000 -2.062 0.613) 2.151 16.434 ( 0.000 0.022 1.088) 1.088 16.508 ( 0.000 -5.528 -0.046) 5.528 16.544 ( 0.000 -1.797 7.480) 7.693 16.679 ( 0.000 -13.753 13.296) 19.129 16.795 ( 0.000 -1.569 -1.008) 1.865 16.838 ( -0.000 3.887 1.405) 4.133 16.922 ( -0.000 10.661 8.733) 13.781 17.857 ( 0.000 -13.868 14.530) 20.086 18.367 ( -0.000 1.512 -0.609) 1.630 18.416 ( 0.000 -0.017 2.999) 2.999 18.517 ( 0.000 -0.932 0.504) 1.060 18.560 ( 0.000 1.026 1.510) 1.826 18.910 ( -0.000 17.763 -21.709) 28.050 18.999 ( 0.000 -2.430 -1.630) 2.926 34.094 ( -0.000 0.457 0.166) 0.486 34.124 ( -0.000 2.172 -2.101) 3.022 34.130 ( 0.000 0.033 0.264) 0.266 34.131 ( -0.000 0.895 -0.512) 1.031 46.059 ( 0.000 -233.388 255.313) 345.911 47.898 ( -0.000 13.707 -28.970) 32.049 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -0.000 9.139 2.206) 9.402 0.444 ( 0.000 6.353 11.231) 12.903 0.616 ( 0.000 -4.106 6.125) 7.374 0.616 ( 0.000 -1.145 9.719) 9.786 0.804 ( -0.000 -0.699 -0.997) 1.217 0.897 ( -0.000 2.850 1.976) 3.468 0.984 ( -0.000 -0.074 -4.059) 4.059 1.064 ( -0.000 0.527 -1.986) 2.055 1.083 ( -0.000 -5.046 -9.591) 10.837 1.231 ( 0.000 0.022 6.339) 6.339 1.302 ( -0.000 4.893 1.725) 5.188 1.315 ( -0.000 -0.964 -7.816) 7.875 1.380 ( -0.000 3.646 0.935) 3.764 1.452 ( 0.000 -0.945 -0.673) 1.160 1.585 ( -0.000 5.122 -0.833) 5.189 1.630 ( -0.000 5.838 -0.591) 5.868 1.860 ( 0.000 4.427 16.096) 16.694 2.011 ( 0.000 -2.707 2.673) 3.804 2.091 ( 0.000 -1.134 0.669) 1.317 2.121 ( -0.000 1.453 -0.896) 1.708 2.258 ( -0.000 -2.547 -7.490) 7.911 2.382 ( 0.000 0.755 4.182) 4.250 2.480 ( -0.000 1.929 2.372) 3.057 2.601 ( 0.000 -3.086 -0.876) 3.208 3.081 ( 0.000 -0.311 5.555) 5.563 3.107 ( 0.000 0.067 0.685) 0.689 3.117 ( 0.000 0.277 3.962) 3.972 3.493 ( 0.000 -11.010 20.811) 23.544 3.575 ( 0.000 -3.336 -4.268) 5.418 3.708 ( -0.000 2.316 1.742) 2.898 3.724 ( 0.000 2.500 3.509) 4.308 3.751 ( -0.000 1.071 -2.122) 2.377 4.025 ( -0.000 5.570 -21.309) 22.025 4.106 ( 0.000 0.871 2.423) 2.575 4.303 ( -0.000 -4.062 -8.973) 9.849 4.365 ( -0.000 0.769 -7.729) 7.767 4.832 ( 0.000 -2.634 2.454) 3.600 4.842 ( 0.000 -1.825 0.878) 2.025 5.115 ( 0.000 0.242 1.288) 1.310 5.147 ( -0.000 -0.105 -0.250) 0.272 5.174 ( -0.000 0.134 -0.692) 0.705 5.198 ( -0.000 0.438 -1.353) 1.422 5.211 ( 0.000 -1.821 3.122) 3.614 5.291 ( 0.000 -1.207 -1.356) 1.815 5.473 ( 0.000 4.592 6.145) 7.671 5.585 ( 0.000 -4.233 6.252) 7.550 5.746 ( 0.000 1.474 2.580) 2.971 5.992 ( -0.000 -0.160 -4.376) 4.379 6.062 ( 0.000 -0.468 0.728) 0.866 6.066 ( -0.000 1.133 -1.235) 1.676 6.266 ( 0.000 0.358 0.513) 0.625 6.281 ( -0.000 0.622 0.286) 0.684 6.933 ( 0.000 -0.617 0.712) 0.942 6.991 ( 0.000 -2.010 0.097) 2.013 7.064 ( -0.000 2.244 0.204) 2.254 7.085 ( -0.000 2.866 -2.159) 3.588 8.275 ( 0.000 -0.248 0.232) 0.340 8.324 ( -0.000 -0.790 -1.609) 1.793 8.428 ( 0.000 -1.802 1.943) 2.650 8.442 ( -0.000 7.269 -7.311) 10.310 9.891 ( 0.000 -0.129 1.299) 1.306 9.896 ( 0.000 -0.782 1.946) 2.098 9.955 ( -0.000 -0.114 -1.065) 1.071 9.955 ( -0.000 -0.116 -1.041) 1.048 10.147 ( -0.000 0.481 -0.024) 0.482 10.179 ( 0.000 -0.629 -0.144) 0.645 10.206 ( 0.000 -0.214 0.627) 0.662 10.215 ( -0.000 1.117 -1.059) 1.539 15.536 ( 0.000 0.368 1.207) 1.262 15.632 ( 0.000 0.828 3.027) 3.138 15.634 ( 0.000 0.966 3.911) 4.028 15.834 ( 0.000 -6.667 -7.282) 9.873 15.997 ( -0.000 -1.296 -1.723) 2.155 16.074 ( -0.000 -2.495 -7.780) 8.170 16.255 ( -0.000 4.831 -0.074) 4.831 16.260 ( 0.000 -0.782 0.871) 1.170 16.419 ( 0.000 -8.791 3.503) 9.464 16.449 ( 0.000 -0.526 1.264) 1.369 16.603 ( 0.000 -0.121 3.078) 3.081 16.659 ( 0.000 -5.519 4.041) 6.840 16.751 ( 0.000 -2.535 -0.832) 2.668 16.780 ( 0.000 -3.032 -2.921) 4.210 17.293 ( -0.000 13.548 11.862) 18.007 17.844 ( 0.000 -6.437 4.163) 7.666 18.386 ( -0.000 2.484 -0.783) 2.604 18.472 ( 0.000 0.347 3.146) 3.165 18.502 ( 0.000 -2.351 2.838) 3.686 18.623 ( 0.000 2.013 3.931) 4.416 18.849 ( -0.000 8.772 -14.901) 17.291 18.915 ( 0.000 -4.426 -3.142) 5.428 34.105 ( -0.000 0.704 0.196) 0.731 34.126 ( -0.000 0.433 -0.373) 0.571 34.135 ( 0.000 -0.019 0.446) 0.446 34.137 ( -0.000 0.885 -0.469) 1.002 46.308 ( 0.000 -113.510 142.230) 181.972 47.605 ( -0.000 27.987 -56.475) 63.030 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -0.000 9.685 3.121) 10.176 0.616 ( 0.000 -3.409 3.357) 4.784 0.671 ( 0.000 0.888 8.307) 8.354 0.692 ( 0.000 -0.742 3.210) 3.295 0.811 ( -0.000 1.402 0.401) 1.458 0.846 ( -0.000 -4.973 -6.987) 8.576 0.924 ( -0.000 1.160 -5.751) 5.867 0.934 ( 0.000 -3.145 0.319) 3.161 1.008 ( 0.000 0.334 1.620) 1.654 1.133 ( -0.000 -1.624 -9.945) 10.076 1.382 ( -0.000 3.162 0.512) 3.204 1.391 ( 0.000 -0.154 6.632) 6.634 1.435 ( 0.000 -0.817 0.854) 1.182 1.446 ( -0.000 2.689 -0.184) 2.695 1.646 ( -0.000 3.708 0.663) 3.766 1.686 ( -0.000 2.436 -1.723) 2.984 1.991 ( 0.000 -2.224 0.492) 2.277 2.008 ( 0.000 -4.249 -0.506) 4.279 2.088 ( 0.000 1.065 4.129) 4.264 2.120 ( -0.000 1.124 -1.913) 2.219 2.268 ( -0.000 6.454 4.676) 7.970 2.388 ( 0.000 -3.803 0.227) 3.810 2.535 ( -0.000 1.676 0.193) 1.688 2.554 ( 0.000 -1.409 -0.767) 1.604 3.110 ( 0.000 -0.096 0.875) 0.881 3.114 ( 0.000 0.059 0.081) 0.100 3.238 ( 0.000 1.781 9.738) 9.899 3.418 ( -0.000 -3.806 -9.765) 10.481 3.623 ( 0.000 -9.538 19.248) 21.482 3.740 ( -0.000 7.679 -14.084) 16.041 3.752 ( -0.000 2.053 -0.263) 2.070 3.758 ( 0.000 -0.192 0.592) 0.622 3.949 ( -0.000 4.689 1.984) 5.092 4.101 ( -0.000 -2.391 -9.117) 9.425 4.182 ( 0.000 -2.197 5.889) 6.285 4.265 ( -0.000 1.046 -8.243) 8.310 4.823 ( 0.000 -1.627 1.111) 1.970 4.825 ( 0.000 -0.753 -0.171) 0.772 5.135 ( 0.000 0.048 1.037) 1.038 5.143 ( -0.000 -0.026 -0.256) 0.257 5.171 ( -0.000 0.438 -0.188) 0.477 5.182 ( -0.000 -0.237 -0.963) 0.992 5.226 ( 0.000 -0.421 1.965) 2.009 5.255 ( -0.000 -0.737 -1.769) 1.916 5.574 ( -0.000 3.500 0.320) 3.514 5.599 ( 0.000 -3.327 3.380) 4.743 5.829 ( 0.000 2.069 4.984) 5.396 5.921 ( -0.000 -1.461 -4.386) 4.622 6.065 ( 0.000 -1.215 1.424) 1.872 6.066 ( -0.000 1.436 -1.512) 2.085 6.278 ( 0.000 0.353 0.477) 0.594 6.286 ( -0.000 -0.007 -0.166) 0.166 6.943 ( 0.000 0.448 0.787) 0.905 6.965 ( 0.000 -1.385 -0.349) 1.429 7.089 ( -0.000 0.963 -0.035) 0.964 7.093 ( -0.000 0.818 -0.624) 1.029 8.279 ( 0.000 -0.047 0.691) 0.693 8.295 ( -0.000 -0.441 -1.237) 1.314 8.433 ( 0.000 -3.141 3.829) 4.953 8.441 ( -0.000 4.890 -5.573) 7.415 9.909 ( 0.000 -0.030 1.329) 1.329 9.912 ( 0.000 -0.223 1.243) 1.263 9.937 ( -0.000 -0.087 -1.088) 1.091 9.938 ( -0.000 -0.019 -1.127) 1.127 10.155 ( -0.000 0.659 0.069) 0.662 10.167 ( 0.000 -0.709 -0.147) 0.724 10.211 ( 0.000 -0.483 0.841) 0.970 10.215 ( -0.000 0.784 -0.935) 1.220 15.570 ( 0.000 1.272 2.236) 2.573 15.636 ( 0.000 -2.339 -2.680) 3.557 15.710 ( 0.000 1.074 4.144) 4.281 15.739 ( 0.000 -0.253 0.699) 0.743 15.945 ( -0.000 -0.275 -3.376) 3.387 15.953 ( -0.000 -1.714 -4.147) 4.487 16.264 ( 0.000 -1.141 1.680) 2.031 16.276 ( -0.000 3.514 -4.815) 5.961 16.403 ( 0.000 -3.440 6.435) 7.296 16.442 ( 0.000 -0.946 -0.923) 1.321 16.632 ( -0.000 1.358 0.023) 1.358 16.642 ( 0.000 -2.031 1.597) 2.584 16.708 ( 0.000 -2.058 -0.212) 2.069 16.710 ( 0.000 -1.404 -1.768) 2.258 17.595 ( -0.000 9.264 7.780) 12.098 17.771 ( 0.000 -6.112 -2.148) 6.479 18.416 ( -0.000 2.706 -0.317) 2.724 18.453 ( 0.000 -2.274 -0.396) 2.309 18.596 ( 0.000 0.126 9.764) 9.765 18.713 ( 0.000 1.690 5.049) 5.324 18.741 ( -0.000 2.272 -12.469) 12.675 18.807 ( -0.000 -2.506 -4.558) 5.202 34.117 ( -0.000 0.627 0.095) 0.634 34.125 ( 0.000 -0.243 -0.047) 0.248 34.140 ( 0.000 -0.219 0.504) 0.549 34.141 ( -0.000 0.554 -0.467) 0.724 46.703 ( 0.000 -70.007 105.676) 126.761 47.173 ( -0.000 45.217 -81.386) 93.103 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -0.045 -0.045 14.096) 14.097 0.360 ( 1.969 1.969 9.657) 10.050 0.619 ( -2.506 -2.506 10.529) 11.110 0.635 ( -3.570 -3.570 5.261) 7.292 0.858 ( 2.254 2.254 5.145) 6.052 0.859 ( 2.141 2.141 -4.186) 5.166 1.000 ( -1.229 -1.229 -3.124) 3.575 1.012 ( 3.158 3.158 4.422) 6.284 1.151 ( -1.086 -1.086 -3.247) 3.592 1.235 ( -0.785 -0.785 5.846) 5.950 1.250 ( -2.480 -2.480 -10.702) 11.262 1.283 ( 0.974 0.974 -0.567) 1.490 1.404 ( 4.150 4.150 -0.160) 5.871 1.452 ( 4.008 4.008 -4.725) 7.380 1.546 ( 1.191 1.191 0.267) 1.706 1.570 ( 2.402 2.402 -0.019) 3.397 1.825 ( 2.394 2.394 15.489) 15.854 2.031 ( -1.360 -1.360 2.566) 3.207 2.098 ( -0.788 -0.788 1.376) 1.770 2.112 ( 0.551 0.551 0.119) 0.789 2.281 ( -0.702 -0.702 -9.633) 9.684 2.371 ( 2.472 2.472 6.000) 6.944 2.468 ( -0.816 -0.816 1.993) 2.303 2.624 ( -3.827 -3.827 0.104) 5.413 3.082 ( -0.607 -0.607 5.341) 5.409 3.109 ( 0.201 0.201 0.663) 0.722 3.113 ( 0.314 0.314 3.580) 3.608 3.557 ( -7.221 -7.221 15.600) 18.646 3.609 ( -2.295 -2.295 -4.421) 5.484 3.675 ( 0.216 0.216 1.828) 1.854 3.736 ( 2.694 2.694 3.029) 4.868 3.776 ( 4.131 4.131 0.122) 5.843 3.973 ( 2.223 2.223 -23.129) 23.341 4.092 ( -3.119 -3.119 4.348) 6.194 4.341 ( -1.351 -1.351 -9.100) 9.298 4.347 ( -0.715 -0.715 -6.789) 6.864 4.846 ( -1.914 -1.914 1.703) 3.198 4.862 ( -1.015 -1.015 1.198) 1.869 5.113 ( 0.049 0.049 1.394) 1.395 5.148 ( 0.022 0.022 -0.288) 0.290 5.170 ( -0.090 -0.090 -0.856) 0.865 5.194 ( 0.811 0.811 -1.323) 1.751 5.237 ( -1.767 -1.767 3.486) 4.289 5.290 ( -1.459 -1.459 -0.709) 2.182 5.442 ( 4.717 4.717 5.575) 8.693 5.639 ( -2.508 -2.508 6.361) 7.283 5.719 ( 0.027 0.027 1.112) 1.113 5.986 ( 2.630 2.630 -5.884) 6.961 6.057 ( 0.390 0.390 -1.139) 1.265 6.063 ( -0.899 -0.899 1.404) 1.894 6.267 ( 0.390 0.390 0.407) 0.685 6.272 ( 0.623 0.623 0.353) 0.949 6.945 ( -0.368 -0.368 -0.211) 0.562 7.011 ( -0.726 -0.726 -0.986) 1.424 7.022 ( 0.028 0.028 2.457) 2.457 7.075 ( 2.559 2.559 -1.089) 3.780 8.285 ( 0.411 0.411 0.150) 0.600 8.328 ( 0.148 0.148 -2.054) 2.064 8.376 ( 4.180 4.180 -5.103) 7.809 8.441 ( -0.883 -0.883 2.129) 2.468 9.892 ( -0.082 -0.082 1.267) 1.272 9.904 ( -0.661 -0.661 1.589) 1.844 9.955 ( -0.134 -0.134 -1.072) 1.088 9.957 ( 0.025 0.025 -1.126) 1.127 10.142 ( 0.174 0.174 -0.052) 0.252 10.182 ( -0.364 -0.364 -0.270) 0.581 10.206 ( 0.940 0.940 -0.886) 1.598 10.208 ( 0.002 0.002 0.671) 0.671 15.533 ( 0.045 0.045 1.148) 1.150 15.619 ( 0.001 0.001 3.377) 3.377 15.635 ( 1.092 1.092 3.685) 3.995 15.894 ( -4.588 -4.588 -9.658) 11.635 16.027 ( 0.094 0.094 -3.434) 3.437 16.058 ( -3.673 -3.673 -5.472) 7.545 16.234 ( 4.326 4.326 -5.769) 8.409 16.242 ( -0.934 -0.934 2.237) 2.598 16.456 ( 0.343 0.343 1.339) 1.424 16.505 ( -2.280 -2.280 1.939) 3.763 16.596 ( 3.187 3.187 -4.785) 6.574 16.708 ( -3.545 -3.545 0.534) 5.042 16.778 ( -2.480 -2.480 0.590) 3.556 16.816 ( -2.024 -2.024 -2.985) 4.136 17.178 ( 4.160 4.160 19.780) 20.636 17.906 ( -10.010 -10.010 7.822) 16.174 18.367 ( 0.775 0.775 0.025) 1.097 18.471 ( 0.182 0.182 3.687) 3.696 18.566 ( -0.167 -0.167 4.898) 4.904 18.567 ( 0.712 0.712 0.858) 1.323 18.765 ( 7.112 7.112 -12.196) 15.809 18.951 ( -2.818 -2.818 -2.636) 4.778 34.096 ( 0.110 0.110 0.322) 0.358 34.120 ( 1.110 1.110 -0.650) 1.698 34.133 ( 0.143 0.143 0.185) 0.274 34.137 ( 0.165 0.165 0.495) 0.547 47.388 ( -45.181 -45.181 35.992) 73.335 47.395 ( -43.080 -43.080 32.835) 69.209 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 1.847 -1.229 8.517) 8.802 0.554 ( -6.370 3.917 11.482) 13.702 0.638 ( -3.315 -3.814 4.238) 6.595 0.678 ( -3.809 -0.616 1.718) 4.224 0.841 ( 1.086 -2.937 -0.531) 3.176 0.901 ( -3.586 -1.805 -4.055) 5.706 0.917 ( 2.396 -0.304 -0.400) 2.449 0.993 ( 1.561 -3.681 -1.567) 4.295 1.073 ( 1.837 -1.898 -4.978) 5.635 1.117 ( -1.526 -0.746 -4.151) 4.485 1.299 ( -2.073 4.362 -0.789) 4.893 1.363 ( -0.426 1.476 6.172) 6.361 1.463 ( 5.812 2.351 2.161) 6.631 1.475 ( 4.455 2.342 -1.260) 5.188 1.589 ( 1.559 4.270 0.433) 4.566 1.629 ( 0.577 4.771 0.625) 4.846 2.018 ( -1.229 -2.456 -0.104) 2.748 2.038 ( -1.291 -0.881 -5.935) 6.137 2.092 ( 1.458 0.071 12.376) 12.462 2.113 ( -0.012 0.466 -0.094) 0.475 2.211 ( 2.178 3.332 0.490) 4.011 2.445 ( 0.838 -2.964 1.868) 3.602 2.497 ( -1.451 1.797 2.479) 3.388 2.565 ( -3.848 -4.040 0.269) 5.585 3.107 ( -0.325 -0.048 0.879) 0.938 3.116 ( 0.185 0.043 -0.054) 0.198 3.220 ( 0.054 0.722 8.878) 8.907 3.464 ( -1.838 -4.023 -9.025) 10.051 3.639 ( -1.203 3.293 -13.605) 14.049 3.695 ( -2.573 -3.284 13.400) 14.034 3.764 ( 4.051 0.974 -1.591) 4.460 3.803 ( 4.127 2.304 -0.404) 4.743 3.897 ( 3.388 3.568 5.944) 7.717 4.089 ( -4.523 -1.256 -3.277) 5.725 4.218 ( -0.907 -3.207 0.160) 3.337 4.248 ( -1.108 0.018 -6.838) 6.928 4.828 ( -2.019 -2.096 0.175) 2.916 4.843 ( -1.291 -2.005 -0.442) 2.425 5.133 ( -0.213 -0.114 1.400) 1.421 5.143 ( -0.046 0.017 -0.674) 0.676 5.163 ( -0.056 0.356 -0.111) 0.378 5.185 ( 0.392 0.311 -1.198) 1.298 5.236 ( -0.591 -1.228 0.966) 1.671 5.260 ( -1.045 -1.141 -1.192) 1.953 5.548 ( 3.447 4.044 -0.022) 5.314 5.670 ( 3.051 -2.959 3.482) 5.494 5.778 ( -1.735 3.403 3.598) 5.248 5.933 ( 1.120 0.634 -5.422) 5.573 6.047 ( 0.146 1.026 -1.710) 1.999 6.072 ( -0.987 -0.981 1.767) 2.249 6.276 ( 0.414 0.326 0.365) 0.641 6.284 ( 0.275 0.482 0.002) 0.555 6.940 ( 0.117 0.078 0.041) 0.147 6.981 ( -0.401 -1.047 -1.210) 1.649 7.067 ( -0.590 0.547 2.880) 2.990 7.091 ( 0.762 0.754 -0.069) 1.074 8.290 ( 1.203 -0.080 0.361) 1.259 8.303 ( 0.172 -0.222 -1.447) 1.474 8.375 ( 0.948 4.358 -4.225) 6.143 8.465 ( -0.919 -2.140 4.452) 5.024 9.909 ( -0.021 -0.076 1.357) 1.359 9.916 ( -0.114 -0.301 1.044) 1.093 9.937 ( -0.109 -0.081 -1.056) 1.065 9.939 ( 0.060 0.052 -1.477) 1.479 10.146 ( 0.032 0.428 0.029) 0.431 10.172 ( -0.432 -0.483 -0.335) 0.730 10.208 ( 0.689 0.843 -0.770) 1.333 10.218 ( 0.139 -0.152 0.858) 0.883 15.556 ( -0.123 0.407 1.906) 1.952 15.657 ( -0.952 -1.458 0.572) 1.833 15.703 ( 0.892 0.692 3.256) 3.446 15.743 ( -1.696 -1.803 -2.386) 3.438 15.952 ( -0.167 -1.018 -3.057) 3.226 15.981 ( 1.006 0.132 -4.439) 4.554 16.222 ( 3.841 6.147 -6.689) 9.864 16.263 ( 2.911 3.555 -2.893) 5.430 16.465 ( 0.663 -0.669 -0.482) 1.058 16.472 ( 1.102 -4.215 1.428) 4.585 16.577 ( -2.467 2.656 -2.739) 4.544 16.667 ( 0.376 -0.535 -1.772) 1.888 16.725 ( -2.013 -2.791 -3.896) 5.198 16.742 ( -0.822 -2.494 -0.324) 2.646 17.491 ( -1.389 2.821 16.795) 17.087 17.845 ( -6.366 -9.515 3.607) 12.004 18.390 ( 1.042 1.881 0.513) 2.211 18.494 ( 1.064 -1.634 0.482) 2.008 18.596 ( 1.244 0.694 5.236) 5.426 18.667 ( -1.426 2.896 0.835) 3.334 18.713 ( 1.249 1.695 -1.854) 2.805 18.852 ( -2.215 -4.424 -3.614) 6.127 34.105 ( -0.266 0.409 0.322) 0.584 34.124 ( 0.021 0.076 -0.030) 0.084 34.138 ( 0.482 0.537 -0.179) 0.743 34.147 ( 0.410 0.034 0.652) 0.771 46.691 ( 6.072 24.626 -82.395) 86.210 47.588 ( -38.032 -78.434 96.540) 130.070 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -3.708 1.313 1.033) 4.067 0.621 ( -4.862 -6.609 2.286) 8.517 0.698 ( 0.141 -3.031 -2.631) 4.016 0.704 ( -0.119 -2.687 -2.526) 3.690 0.732 ( -4.049 0.497 1.155) 4.240 0.762 ( -4.714 0.304 5.954) 7.600 0.979 ( 7.913 2.655 0.327) 8.353 0.994 ( -2.656 -1.138 -3.280) 4.371 1.033 ( 5.448 -1.787 2.589) 6.291 1.083 ( -2.459 -0.068 9.077) 9.405 1.334 ( -3.066 3.132 -3.443) 5.573 1.403 ( -0.609 -1.619 0.739) 1.881 1.474 ( 4.776 0.760 -2.747) 5.562 1.504 ( 3.000 -0.191 0.832) 3.120 1.657 ( -0.138 2.820 -1.297) 3.107 1.697 ( 2.544 1.693 3.356) 4.539 1.953 ( -1.467 1.680 -3.563) 4.203 1.973 ( -0.343 -0.351 -2.646) 2.691 2.098 ( 0.043 0.121 -1.798) 1.802 2.161 ( 1.972 -2.129 3.072) 4.226 2.346 ( 1.036 1.604 2.695) 3.303 2.366 ( 0.591 -4.457 -2.730) 5.260 2.524 ( -3.469 -1.218 0.974) 3.803 2.542 ( -2.511 -1.688 2.671) 4.036 3.107 ( -0.241 -0.062 -1.186) 1.211 3.114 ( 0.008 0.137 -0.012) 0.138 3.270 ( -0.138 -2.944 -10.547) 10.951 3.367 ( -0.709 2.178 9.262) 9.541 3.475 ( -2.284 7.493 -19.132) 20.674 3.782 ( 4.559 1.851 -0.106) 4.922 3.804 ( 3.517 -1.682 -0.853) 3.991 3.845 ( -2.087 -7.517 14.923) 16.839 3.992 ( -0.136 0.012 -2.669) 2.673 4.048 ( 1.416 4.527 6.480) 8.031 4.164 ( -0.811 -0.690 -3.462) 3.622 4.267 ( -2.749 -1.947 8.604) 9.240 4.799 ( -1.610 -0.339 -1.838) 2.467 4.811 ( -1.986 -0.610 -0.611) 2.165 5.131 ( -0.430 0.042 -1.032) 1.119 5.145 ( 0.140 -0.145 0.676) 0.705 5.173 ( -0.124 -0.084 -0.475) 0.498 5.177 ( 0.092 0.506 0.957) 1.086 5.226 ( -0.177 -0.439 -1.749) 1.812 5.241 ( -0.873 0.069 0.714) 1.130 5.572 ( 2.924 3.800 -4.305) 6.444 5.651 ( 3.929 -2.873 -0.360) 4.880 5.850 ( 0.243 -0.559 -5.700) 5.733 5.882 ( -0.681 3.179 3.184) 4.550 6.040 ( -0.460 1.356 -1.751) 2.262 6.080 ( -0.595 -1.126 1.629) 2.068 6.284 ( 0.248 0.033 -0.295) 0.386 6.285 ( 0.248 0.179 0.063) 0.312 6.940 ( -0.499 0.498 -1.461) 1.623 6.958 ( 0.526 -0.091 -0.090) 0.541 7.093 ( -0.868 -1.066 0.658) 1.525 7.110 ( 0.308 -0.515 3.129) 3.186 8.285 ( 0.880 0.172 -0.939) 1.299 8.297 ( 1.005 0.108 0.733) 1.248 8.382 ( -0.282 3.343 -2.852) 4.404 8.501 ( -0.570 -3.706 6.702) 7.680 9.907 ( -0.148 0.034 -1.557) 1.565 9.913 ( 0.259 -0.081 -1.326) 1.353 9.933 ( -0.247 0.167 0.913) 0.960 9.939 ( 0.127 0.048 1.091) 1.099 10.155 ( -0.197 0.539 -0.060) 0.577 10.161 ( -0.352 -0.402 -0.082) 0.541 10.208 ( 0.594 0.567 -0.703) 1.081 10.226 ( 0.287 -0.397 0.908) 1.032 15.590 ( -0.691 -2.092 -2.676) 3.467 15.603 ( -0.427 1.458 2.945) 3.313 15.714 ( -1.103 -0.448 -2.979) 3.208 15.743 ( -0.125 -0.630 0.633) 0.902 15.934 ( 1.319 0.682 -1.040) 1.812 15.966 ( 2.824 1.081 3.477) 4.608 16.223 ( 2.664 6.365 -7.499) 10.190 16.258 ( 2.226 7.230 -7.473) 10.633 16.420 ( 1.200 -3.530 -0.940) 3.846 16.454 ( 1.452 -0.874 1.297) 2.134 16.598 ( -1.061 2.889 -1.768) 3.549 16.626 ( -1.969 -0.830 -1.914) 2.868 16.679 ( -0.905 1.685 -0.956) 2.138 16.709 ( 0.664 -0.675 -0.452) 1.049 17.695 ( -4.073 -0.145 9.879) 10.687 17.721 ( -4.895 -11.911 0.097) 12.878 18.431 ( 1.341 2.130 0.879) 2.666 18.462 ( 0.787 -2.206 -0.386) 2.374 18.599 ( 0.878 0.170 -7.743) 7.795 18.711 ( -0.599 3.723 5.489) 6.659 18.742 ( -1.253 -3.330 -3.628) 5.082 18.821 ( -0.856 -3.055 13.046) 13.426 34.115 ( -0.405 0.396 0.182) 0.595 34.121 ( -0.484 -0.551 0.076) 0.737 34.141 ( 0.546 0.389 -0.402) 0.781 34.155 ( 0.721 -0.272 0.781) 1.097 45.857 ( -3.796 39.015 -104.456) 111.569 47.835 ( -13.886 -54.436 76.877) 95.217 ======================= Grid point 11 (8/40) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -4.675 -4.239 -4.114) 7.533 0.513 ( -0.933 -10.109 2.459) 10.445 0.574 ( 0.702 -3.394 -2.869) 4.499 0.600 ( -0.524 -1.374 -5.672) 5.860 0.842 ( 0.759 1.486 1.969) 2.581 0.876 ( 0.488 4.334 1.727) 4.691 0.954 ( -1.530 -0.875 4.257) 4.607 1.059 ( 2.201 1.710 7.987) 8.459 1.090 ( 4.789 0.170 2.569) 5.437 1.219 ( -5.320 -0.146 8.593) 10.107 1.272 ( -1.590 -0.872 -5.616) 5.902 1.363 ( -1.080 -3.613 -1.454) 4.041 1.437 ( 5.038 0.942 -2.975) 5.926 1.493 ( 4.619 -0.251 -0.699) 4.678 1.644 ( 0.260 -1.670 -0.474) 1.755 1.709 ( 0.063 -5.035 1.059) 5.145 1.913 ( 1.029 -0.059 -12.801) 12.842 1.959 ( -0.754 3.523 -3.124) 4.769 2.070 ( -0.935 -0.159 -0.159) 0.962 2.165 ( 1.919 -2.644 2.624) 4.191 2.239 ( 0.212 -0.648 0.389) 0.785 2.390 ( 1.530 0.507 -0.481) 1.682 2.506 ( -3.091 -2.762 -1.164) 4.306 2.552 ( -3.296 -1.018 2.007) 3.991 3.073 ( -0.773 -0.153 -4.718) 4.784 3.111 ( 0.306 0.070 -0.695) 0.763 3.121 ( 0.310 -0.091 -6.654) 6.662 3.320 ( -3.523 7.372 -19.377) 21.029 3.519 ( -1.442 3.069 6.385) 7.230 3.725 ( -1.775 -2.953 -3.329) 4.791 3.800 ( 6.319 0.125 -1.339) 6.461 3.829 ( 5.345 -2.745 -1.042) 6.098 4.090 ( -1.478 -3.577 11.414) 12.052 4.130 ( 0.654 -2.380 7.526) 7.920 4.231 ( -0.700 4.235 8.938) 9.915 4.363 ( -2.718 -1.545 8.349) 8.915 4.779 ( -1.896 1.972 -2.623) 3.791 4.811 ( -1.249 1.673 -0.922) 2.282 5.116 ( -0.344 -0.144 -1.019) 1.085 5.149 ( 0.411 0.016 0.071) 0.417 5.172 ( -0.434 -0.125 0.484) 0.662 5.198 ( 0.108 0.253 -0.370) 0.461 5.200 ( 0.217 0.476 -0.659) 0.842 5.257 ( -2.019 0.931 0.337) 2.249 5.540 ( 1.821 3.604 -8.311) 9.240 5.566 ( 4.347 -2.891 -5.984) 7.941 5.759 ( -0.917 -1.624 -3.617) 4.069 5.972 ( 0.292 2.697 3.079) 4.104 6.040 ( -1.162 1.234 -0.715) 1.840 6.084 ( -0.094 -1.193 1.250) 1.731 6.275 ( 0.437 -0.278 -0.493) 0.715 6.286 ( 0.066 -0.064 -0.339) 0.351 6.924 ( -0.712 0.436 -1.193) 1.456 6.968 ( 1.028 1.565 -0.444) 1.925 7.077 ( -1.985 -2.578 0.839) 3.360 7.138 ( 1.391 -1.718 3.352) 4.016 8.282 ( 1.290 0.422 -0.349) 1.402 8.315 ( 0.357 0.582 1.065) 1.265 8.393 ( -0.545 2.306 -1.365) 2.735 8.541 ( 0.461 -5.266 8.574) 10.073 9.885 ( -0.269 0.284 -1.939) 1.979 9.892 ( 0.202 0.091 -1.600) 1.615 9.950 ( -0.247 0.215 0.919) 0.975 9.956 ( 0.172 0.114 1.011) 1.032 10.150 ( -0.469 -0.288 -0.213) 0.590 10.168 ( -0.063 0.579 0.232) 0.627 10.205 ( 0.442 0.271 -0.545) 0.752 10.231 ( 0.399 -0.639 0.935) 1.200 15.543 ( -0.239 -0.814 -1.337) 1.583 15.631 ( -0.729 -0.658 -2.286) 2.488 15.672 ( 1.830 -1.089 -2.986) 3.668 15.744 ( -1.148 3.810 3.352) 5.203 15.975 ( -1.161 1.541 1.755) 2.608 16.023 ( -0.376 2.348 1.101) 2.620 16.161 ( -4.767 4.125 -11.440) 13.062 16.302 ( 1.858 9.517 -5.165) 10.987 16.362 ( 3.889 -4.023 1.172) 5.717 16.471 ( 3.767 0.530 0.432) 3.828 16.566 ( -1.704 1.098 -3.438) 3.991 16.639 ( 4.087 3.325 -1.671) 5.527 16.720 ( 0.305 1.932 1.059) 2.224 16.732 ( -0.087 3.670 1.931) 4.148 17.495 ( -3.678 -16.556 -3.202) 17.259 17.766 ( -5.647 -1.581 2.648) 6.434 18.415 ( -1.305 -1.897 -1.216) 2.604 18.482 ( 2.068 2.203 0.871) 3.144 18.505 ( 2.454 -1.590 -3.673) 4.695 18.647 ( -0.901 -2.617 -3.631) 4.566 18.840 ( -1.209 4.424 3.850) 5.988 18.959 ( 0.285 -5.778 16.175) 17.178 34.111 ( -0.553 -0.797 -0.037) 0.971 34.121 ( -0.399 0.265 0.019) 0.480 34.139 ( 0.441 0.095 -0.416) 0.614 34.161 ( 1.020 -0.713 1.108) 1.667 44.938 ( -15.972 53.381 -126.855) 138.552 48.097 ( -0.814 -36.946 54.725) 66.034 ======================= Grid point 12 (9/40) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 4.494 -6.598 -2.999) 8.528 0.383 ( 1.278 -9.502 0.175) 9.589 0.497 ( 1.915 -4.382 0.580) 4.817 0.564 ( 1.124 -0.885 0.007) 1.431 0.830 ( 5.769 -7.077 -7.393) 11.748 0.901 ( 1.724 2.678 2.540) 4.074 0.989 ( -2.683 0.719 -1.665) 3.238 1.052 ( -1.732 -4.648 -0.040) 4.960 1.152 ( 2.390 -2.608 -2.959) 4.612 1.217 ( -1.273 3.554 5.638) 6.785 1.285 ( 0.592 -1.918 -1.620) 2.580 1.383 ( -1.307 0.522 8.797) 8.909 1.421 ( 2.822 0.679 -0.468) 2.940 1.502 ( 2.865 1.467 0.898) 3.341 1.596 ( 0.920 -3.938 -0.309) 4.056 1.628 ( 0.578 -2.267 -7.319) 7.684 1.657 ( -0.064 -6.449 -7.654) 10.009 1.954 ( -0.905 2.639 -3.857) 4.761 2.065 ( -0.683 0.692 -1.535) 1.817 2.157 ( 2.359 -3.327 2.160) 4.615 2.340 ( 0.942 0.689 0.001) 1.167 2.361 ( 0.930 1.026 2.612) 2.956 2.437 ( -1.206 -0.737 -1.916) 2.381 2.578 ( -4.836 1.662 0.869) 5.187 2.974 ( -0.626 1.425 -9.647) 9.771 3.070 ( -1.508 1.980 -5.715) 6.234 3.100 ( 0.360 -0.046 -0.739) 0.823 3.154 ( -2.444 3.592 -14.731) 15.358 3.617 ( 0.032 2.574 2.124) 3.338 3.656 ( -1.206 -1.188 -2.125) 2.717 3.723 ( 3.700 -3.017 -2.742) 5.506 3.835 ( 6.205 -0.650 1.787) 6.490 4.077 ( -1.953 -3.447 0.900) 4.063 4.334 ( 1.709 -3.237 19.772) 20.108 4.402 ( -2.078 3.025 6.044) 7.071 4.451 ( -1.619 0.326 7.231) 7.418 4.774 ( -1.476 2.969 -3.751) 5.006 4.822 ( -0.825 1.687 -1.164) 2.209 5.101 ( -0.041 -0.264 -0.686) 0.737 5.148 ( 0.733 -0.497 -5.051) 5.128 5.151 ( 0.208 -0.072 -0.884) 0.911 5.181 ( -0.412 -0.194 0.423) 0.622 5.219 ( -0.013 0.275 1.253) 1.283 5.274 ( -2.962 1.391 -0.129) 3.275 5.415 ( 3.179 -1.732 -6.736) 7.647 5.475 ( 0.077 2.426 -8.279) 8.628 5.716 ( -0.927 -0.803 -0.539) 1.340 6.022 ( -0.520 1.836 -0.486) 1.970 6.077 ( -0.324 0.935 3.814) 3.940 6.081 ( 0.293 -0.945 0.668) 1.194 6.265 ( 0.594 -0.195 -0.448) 0.769 6.273 ( -0.027 -0.559 -0.715) 0.909 6.927 ( -0.165 1.516 -0.348) 1.564 6.986 ( 0.367 1.725 -0.575) 1.855 7.044 ( -1.957 -3.100 0.479) 3.697 7.155 ( 2.136 -2.465 3.520) 4.799 8.284 ( 1.183 0.250 -0.078) 1.212 8.341 ( -0.326 0.975 0.999) 1.434 8.409 ( -0.568 1.421 -0.387) 1.579 8.594 ( 2.056 -5.694 11.268) 12.791 9.859 ( -0.316 0.508 -2.740) 2.805 9.876 ( 0.007 0.145 -0.842) 0.854 9.963 ( -0.244 0.243 0.518) 0.622 9.968 ( 0.110 0.079 0.563) 0.579 10.145 ( -0.231 -0.183 -0.045) 0.298 10.179 ( -0.145 0.528 0.104) 0.557 10.202 ( 0.208 0.045 -0.278) 0.350 10.235 ( 0.473 -0.692 1.156) 1.428 15.524 ( 0.005 -0.245 -0.550) 0.602 15.587 ( -0.137 -0.543 -1.856) 1.939 15.609 ( 1.192 -1.175 -2.564) 3.062 15.912 ( -2.200 7.455 -12.749) 14.932 15.926 ( -2.366 8.274 0.166) 8.607 16.071 ( -5.002 0.626 -2.879) 5.805 16.110 ( -7.811 1.392 5.003) 9.380 16.328 ( 7.664 0.307 -1.129) 7.752 16.359 ( -3.594 4.912 -4.093) 7.335 16.455 ( -0.242 -1.443 -1.217) 1.904 16.551 ( 0.303 1.946 -3.181) 3.742 16.682 ( 13.924 3.945 0.311) 14.475 16.764 ( -0.507 2.013 0.965) 2.289 16.825 ( 0.565 3.696 2.685) 4.604 17.172 ( -1.566 -19.876 -4.914) 20.535 17.738 ( -5.753 -1.429 -2.815) 6.562 18.379 ( -1.383 -0.723 -0.901) 1.802 18.450 ( 3.198 -1.945 -1.094) 3.900 18.514 ( 1.090 0.929 0.108) 1.436 18.575 ( -0.233 -1.519 -1.922) 2.461 18.937 ( -1.616 3.376 2.003) 4.245 19.095 ( 1.868 -6.107 15.886) 17.121 34.099 ( -0.342 -0.687 -0.100) 0.774 34.123 ( -0.300 0.177 -0.068) 0.355 34.134 ( 0.301 -0.090 -0.258) 0.407 34.169 ( 1.188 -1.010 2.141) 2.649 43.804 ( -26.215 52.768 -154.096) 164.976 48.241 ( 7.264 -23.785 28.547) 37.861 ======================= Grid point 13 (10/40) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 7.570 -7.570 -0.000) 10.705 0.279 ( 6.772 -6.772 -0.000) 9.577 0.488 ( 15.834 -15.834 -0.000) 22.393 0.505 ( 2.282 -2.282 -0.000) 3.227 0.526 ( 2.597 -2.597 -0.000) 3.673 0.966 ( -1.178 1.178 0.000) 1.666 0.998 ( -3.881 3.881 0.000) 5.489 1.023 ( -0.177 0.177 0.000) 0.250 1.099 ( 2.998 -2.998 -0.000) 4.240 1.224 ( 1.812 -1.812 -0.000) 2.562 1.323 ( -2.773 2.773 0.000) 3.922 1.402 ( 1.439 -1.439 -0.000) 2.035 1.433 ( 2.731 -2.731 -0.000) 3.862 1.470 ( 1.093 -1.093 -0.000) 1.546 1.553 ( 1.106 -1.106 -0.000) 1.564 1.575 ( -2.601 2.601 0.000) 3.679 1.576 ( 3.350 -3.350 -0.000) 4.738 1.949 ( -1.243 1.243 0.000) 1.758 2.060 ( -0.408 0.408 0.000) 0.578 2.120 ( 3.369 -3.369 -0.000) 4.765 2.269 ( 2.389 -2.389 -0.000) 3.378 2.429 ( -0.659 0.659 0.000) 0.932 2.455 ( -1.738 1.738 0.000) 2.458 2.623 ( -3.635 3.635 0.000) 5.141 2.854 ( -0.123 0.123 0.000) 0.174 3.007 ( -0.254 0.254 0.000) 0.360 3.093 ( 0.136 -0.136 -0.000) 0.192 3.093 ( 0.195 -0.195 -0.000) 0.276 3.633 ( 0.024 -0.024 -0.000) 0.034 3.651 ( 0.412 -0.412 -0.000) 0.583 3.664 ( 2.263 -2.263 -0.000) 3.200 3.830 ( 1.981 -1.981 -0.000) 2.801 4.047 ( 0.648 -0.648 -0.000) 0.917 4.457 ( -1.367 1.367 0.000) 1.933 4.471 ( 1.391 -1.391 -0.000) 1.967 4.559 ( -1.014 1.014 0.000) 1.434 4.772 ( -3.017 3.017 0.000) 4.267 4.828 ( -0.670 0.670 0.000) 0.947 5.043 ( 2.583 -2.583 -0.000) 3.653 5.093 ( 0.151 -0.151 -0.000) 0.214 5.153 ( -0.091 0.091 0.000) 0.129 5.183 ( -0.073 0.073 0.000) 0.103 5.242 ( -0.552 0.552 0.000) 0.780 5.298 ( -1.969 1.969 0.000) 2.785 5.357 ( 1.517 -1.517 -0.000) 2.146 5.416 ( -0.710 0.710 0.000) 1.005 5.709 ( -0.081 0.081 0.000) 0.114 6.038 ( -1.114 1.114 0.000) 1.576 6.075 ( 0.503 -0.503 -0.000) 0.711 6.132 ( -0.960 0.960 0.000) 1.357 6.256 ( 0.249 -0.249 -0.000) 0.352 6.260 ( 0.436 -0.436 -0.000) 0.617 6.954 ( -1.126 1.126 0.000) 1.593 6.988 ( 0.074 -0.074 -0.000) 0.105 7.023 ( -0.293 0.293 0.000) 0.414 7.158 ( 1.860 -1.860 -0.000) 2.631 8.284 ( 0.366 -0.366 -0.000) 0.517 8.363 ( -0.805 0.805 0.000) 1.138 8.421 ( -0.674 0.674 0.000) 0.954 8.673 ( 1.110 -1.110 -0.000) 1.569 9.830 ( 0.189 -0.189 -0.000) 0.267 9.872 ( -0.110 0.110 0.000) 0.156 9.970 ( -0.191 0.191 0.000) 0.271 9.973 ( 0.009 -0.009 -0.000) 0.013 10.143 ( 0.084 -0.084 -0.000) 0.118 10.186 ( -0.350 0.350 0.000) 0.495 10.199 ( 0.059 -0.059 -0.000) 0.083 10.243 ( 0.185 -0.185 -0.000) 0.261 15.518 ( 0.085 -0.085 -0.000) 0.121 15.570 ( 0.088 -0.088 -0.000) 0.124 15.576 ( 0.434 -0.434 -0.000) 0.614 15.718 ( 0.022 -0.022 -0.000) 0.031 16.051 ( -1.105 1.105 0.000) 1.563 16.179 ( -6.277 6.277 0.000) 8.877 16.192 ( -10.183 10.183 0.000) 14.401 16.300 ( 3.098 -3.098 -0.000) 4.381 16.361 ( -2.244 2.244 0.000) 3.173 16.430 ( 0.408 -0.408 -0.000) 0.577 16.527 ( 0.156 -0.156 -0.000) 0.221 16.703 ( 7.295 -7.295 -0.000) 10.317 16.796 ( -1.230 1.230 0.000) 1.740 16.857 ( 11.371 -11.371 -0.000) 16.082 16.888 ( -1.018 1.018 0.000) 1.439 17.688 ( -0.627 0.627 0.000) 0.887 18.370 ( -0.104 0.104 0.000) 0.147 18.413 ( 1.956 -1.956 -0.000) 2.766 18.514 ( 0.001 -0.001 -0.000) 0.001 18.555 ( 0.428 -0.428 -0.000) 0.605 18.990 ( -2.121 2.121 0.000) 2.999 19.186 ( 1.831 -1.831 -0.000) 2.589 34.092 ( 0.156 -0.156 -0.000) 0.220 34.125 ( -0.165 0.165 0.000) 0.233 34.130 ( 0.160 -0.160 -0.000) 0.226 34.189 ( 0.255 -0.255 -0.000) 0.360 42.536 ( -0.032 0.032 0.000) 0.045 48.183 ( 11.954 -11.954 -0.000) 16.906 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -2.584 -2.584 3.706) 5.204 0.575 ( -5.848 -5.848 1.865) 8.477 0.670 ( -0.325 -0.325 1.926) 1.980 0.709 ( 1.471 1.471 9.794) 10.013 0.750 ( -3.847 -3.847 -4.113) 6.820 0.796 ( -4.706 -4.706 -2.975) 7.290 0.958 ( -2.768 -2.768 0.062) 3.915 1.022 ( 5.638 5.638 1.717) 8.156 1.024 ( -1.547 -1.547 7.116) 7.445 1.168 ( -0.097 -0.097 1.167) 1.175 1.245 ( 1.539 1.539 -3.599) 4.206 1.417 ( -0.283 -0.283 2.332) 2.366 1.505 ( 3.067 3.067 -2.239) 4.881 1.527 ( 1.563 1.563 -0.690) 2.316 1.620 ( 2.759 2.759 -1.537) 4.193 1.709 ( 3.962 3.962 4.712) 7.321 1.924 ( -0.901 -0.901 -5.587) 5.730 1.980 ( -1.408 -1.408 -2.807) 3.441 2.094 ( 0.331 0.331 -1.858) 1.916 2.197 ( 1.208 1.208 1.307) 2.151 2.346 ( 1.883 1.883 8.537) 8.942 2.409 ( -2.218 -2.218 -3.581) 4.761 2.501 ( -3.727 -3.727 0.684) 5.315 2.532 ( -3.278 -3.278 3.816) 6.005 3.106 ( -0.254 -0.254 -1.416) 1.461 3.112 ( 0.126 0.126 0.118) 0.214 3.308 ( -2.184 -2.184 -9.173) 9.679 3.345 ( 0.376 0.376 8.108) 8.126 3.383 ( 2.044 2.044 -19.627) 19.839 3.806 ( 2.766 2.766 -0.486) 3.942 3.868 ( 4.848 4.848 -0.152) 6.858 3.885 ( -4.848 -4.848 16.074) 17.475 3.953 ( -0.314 -0.314 -2.863) 2.897 4.037 ( 2.966 2.966 2.488) 4.877 4.168 ( -0.486 -0.486 -0.608) 0.917 4.257 ( -3.738 -3.738 8.481) 9.994 4.793 ( -1.852 -1.852 -0.862) 2.757 4.795 ( -2.096 -2.096 -2.389) 3.807 5.127 ( -0.116 -0.116 -1.163) 1.174 5.148 ( -0.139 -0.139 1.188) 1.204 5.172 ( 0.074 0.074 -1.032) 1.037 5.174 ( 0.252 0.252 1.057) 1.116 5.228 ( -0.491 -0.491 -0.379) 0.791 5.234 ( -0.705 -0.705 -1.073) 1.465 5.566 ( 4.106 4.106 -4.997) 7.661 5.728 ( 1.580 1.580 -2.720) 3.520 5.821 ( 1.479 1.479 5.141) 5.550 5.864 ( -0.020 -0.020 -6.160) 6.160 6.025 ( 0.412 0.412 -1.907) 1.994 6.083 ( -0.947 -0.947 1.899) 2.324 6.284 ( 0.306 0.306 0.009) 0.432 6.287 ( 0.233 0.233 -0.226) 0.399 6.932 ( 0.062 0.062 -1.720) 1.722 6.964 ( 0.018 0.018 -0.205) 0.206 7.095 ( -1.022 -1.022 0.843) 1.673 7.115 ( -0.091 -0.091 4.153) 4.155 8.292 ( 0.674 0.674 -1.007) 1.387 8.313 ( 0.748 0.748 0.706) 1.271 8.345 ( 1.481 1.481 -2.639) 3.369 8.524 ( -1.998 -1.998 7.055) 7.600 9.905 ( -0.075 -0.075 -1.663) 1.666 9.917 ( 0.099 0.099 -1.758) 1.764 9.929 ( -0.073 -0.073 1.246) 1.250 9.940 ( 0.090 0.090 1.078) 1.086 10.149 ( 0.189 0.189 -0.062) 0.275 10.161 ( -0.412 -0.412 -0.191) 0.613 10.209 ( 0.685 0.685 -0.600) 1.140 10.232 ( 0.045 0.045 0.864) 0.866 15.588 ( 0.184 0.184 2.725) 2.738 15.603 ( -1.853 -1.853 -2.884) 3.897 15.706 ( -0.684 -0.684 -2.394) 2.582 15.745 ( -0.602 -0.602 2.313) 2.465 15.949 ( 1.555 1.555 -3.360) 4.016 15.982 ( 2.517 2.517 3.319) 4.867 16.196 ( 5.877 5.877 -7.386) 11.119 16.203 ( 4.928 4.928 -14.952) 16.496 16.461 ( 0.732 0.732 1.308) 1.667 16.500 ( 0.147 0.147 0.484) 0.526 16.539 ( 0.299 0.299 0.747) 0.858 16.624 ( -2.767 -2.767 -4.252) 5.778 16.652 ( 1.056 1.056 -1.742) 2.295 16.722 ( -0.202 -0.202 -0.953) 0.994 17.667 ( -4.155 -4.155 13.275) 14.517 17.773 ( -9.676 -9.676 2.587) 13.926 18.426 ( 1.950 1.950 1.196) 3.007 18.485 ( -0.427 -0.427 -3.356) 3.410 18.619 ( 0.282 0.282 -3.046) 3.072 18.662 ( 1.969 1.969 3.530) 4.496 18.760 ( -3.136 -3.136 -3.579) 5.699 18.838 ( -2.094 -2.094 14.816) 15.109 34.108 ( 0.010 0.010 0.338) 0.338 34.121 ( -0.514 -0.514 0.125) 0.737 34.142 ( 0.563 0.563 -0.395) 0.888 34.163 ( 0.328 0.328 0.864) 0.980 45.545 ( 12.347 12.347 -101.634) 103.124 48.155 ( -40.434 -40.434 73.341) 92.999 ======================= Grid point 17 (12/40) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -3.088 -3.472 -2.249) 5.162 0.533 ( -6.237 -4.514 0.769) 7.737 0.656 ( -0.170 -3.369 0.092) 3.374 0.699 ( 0.881 -5.224 3.002) 6.089 0.753 ( -0.252 4.041 4.525) 6.072 0.869 ( 2.983 2.551 4.996) 6.354 0.966 ( -3.185 -3.107 5.282) 6.906 1.081 ( 5.872 3.284 -1.724) 6.945 1.128 ( -4.323 -0.175 9.500) 10.439 1.172 ( 1.414 -2.693 4.860) 5.734 1.243 ( -1.960 1.637 -2.613) 3.654 1.405 ( -0.016 -3.381 -0.257) 3.391 1.506 ( 5.043 1.716 -2.828) 6.031 1.528 ( 1.988 1.415 -1.198) 2.718 1.628 ( 0.410 3.199 -2.879) 4.323 1.786 ( 3.235 -2.433 1.305) 4.253 1.881 ( -1.963 4.015 -3.367) 5.595 1.905 ( 0.502 1.217 -7.711) 7.823 2.071 ( 0.388 0.353 -2.444) 2.500 2.221 ( 2.715 0.544 0.643) 2.843 2.280 ( -1.551 -4.971 -3.224) 6.125 2.424 ( 0.172 -2.932 2.156) 3.644 2.462 ( -6.005 -2.604 0.676) 6.580 2.539 ( -3.540 -2.533 3.117) 5.354 3.067 ( -0.718 -0.563 -3.564) 3.679 3.112 ( 0.236 0.216 -0.552) 0.638 3.133 ( 1.334 -0.042 -13.056) 13.124 3.201 ( -2.598 2.827 -11.348) 11.980 3.465 ( -0.962 1.300 6.610) 6.805 3.735 ( -2.634 -2.897 -5.134) 6.456 3.892 ( 6.464 1.050 -1.314) 6.679 3.936 ( 6.130 0.352 0.188) 6.143 4.069 ( -0.107 4.891 -0.314) 4.903 4.147 ( -0.068 -0.729 18.626) 18.640 4.220 ( 0.330 -1.453 7.227) 7.379 4.337 ( -5.302 -3.611 10.526) 12.327 4.737 ( -1.937 -0.331 -2.769) 3.396 4.767 ( -1.923 0.385 -1.059) 2.229 5.112 ( -0.256 0.008 -0.895) 0.931 5.157 ( 0.393 -0.250 -0.052) 0.469 5.166 ( -0.404 0.102 0.530) 0.674 5.192 ( -0.058 0.263 1.000) 1.035 5.205 ( 0.308 -0.462 -1.409) 1.514 5.222 ( -1.366 0.355 -0.758) 1.602 5.523 ( 3.189 3.747 -10.048) 11.188 5.656 ( 3.933 -0.132 -8.192) 9.089 5.769 ( -1.143 -1.759 -4.510) 4.974 5.933 ( 0.710 3.038 4.866) 5.780 6.010 ( -0.542 0.715 -1.238) 1.529 6.094 ( -0.484 -0.851 1.471) 1.768 6.283 ( 0.315 -0.072 -0.430) 0.538 6.286 ( 0.095 0.175 -0.346) 0.400 6.906 ( -0.825 0.016 -1.611) 1.810 6.970 ( 1.485 1.199 -0.440) 1.959 7.084 ( -2.171 -2.479 1.294) 3.540 7.168 ( 0.403 -0.625 3.969) 4.039 8.293 ( 1.350 0.816 -0.459) 1.643 8.322 ( 1.287 -0.064 0.243) 1.311 8.352 ( -0.545 2.123 -0.489) 2.246 8.597 ( -0.841 -2.835 8.429) 8.933 9.879 ( -0.163 0.036 -1.988) 1.995 9.894 ( 0.204 0.024 -1.617) 1.630 9.944 ( -0.153 0.127 0.856) 0.879 9.957 ( 0.161 0.134 0.976) 0.999 10.144 ( -0.460 -0.108 -0.437) 0.643 10.162 ( 0.019 0.244 0.342) 0.420 10.209 ( 0.625 0.363 -0.451) 0.852 10.242 ( 0.222 -0.159 0.737) 0.786 15.550 ( -0.750 -1.032 -1.509) 1.976 15.636 ( 0.424 -0.449 0.975) 1.154 15.668 ( -0.958 1.528 -0.014) 1.803 15.736 ( 0.713 -1.467 -1.965) 2.554 15.938 ( -0.341 0.708 -0.216) 0.815 15.973 ( 0.187 4.576 -15.351) 16.020 16.105 ( 1.098 -0.245 -1.037) 1.530 16.193 ( 1.056 7.461 -6.347) 9.852 16.476 ( 4.521 -2.140 -0.239) 5.007 16.517 ( 4.012 1.462 0.605) 4.313 16.545 ( -1.045 -1.106 -1.108) 1.882 16.612 ( 0.033 5.276 1.946) 5.624 16.672 ( 1.219 3.451 0.826) 3.752 16.729 ( 4.031 2.967 -0.216) 5.009 17.628 ( -9.076 -14.008 0.570) 16.702 17.728 ( -7.226 -5.923 6.473) 11.367 18.412 ( -1.555 -1.181 -3.516) 4.022 18.480 ( 2.727 2.757 0.585) 3.922 18.575 ( 1.443 -2.547 -0.870) 3.054 18.671 ( -1.374 -2.848 -2.935) 4.315 18.763 ( -0.544 3.780 4.082) 5.590 19.018 ( -1.345 -3.408 16.444) 16.847 34.113 ( -0.219 0.076 0.193) 0.302 34.114 ( -0.610 -0.666 0.049) 0.905 34.143 ( 0.413 0.253 -0.418) 0.639 34.178 ( 0.703 0.044 0.980) 1.207 44.314 ( -2.627 17.718 -106.642) 108.136 48.504 ( -15.029 -31.589 52.510) 63.096 ======================= Grid point 18 (13/40) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -4.081 -0.031 -6.913) 8.028 0.486 ( 0.993 -5.548 2.476) 6.156 0.643 ( 4.537 -3.664 5.106) 7.751 0.681 ( 4.284 -7.239 6.552) 10.662 0.864 ( 0.419 3.813 1.563) 4.142 0.927 ( 3.786 3.366 -1.787) 5.372 0.984 ( -2.815 -5.446 4.816) 7.796 1.107 ( 0.408 3.592 -2.706) 4.516 1.140 ( 0.773 -3.829 -2.941) 4.889 1.232 ( 0.980 -1.104 2.308) 2.740 1.299 ( -3.978 0.849 11.611) 12.303 1.335 ( -0.306 -3.402 -0.435) 3.443 1.487 ( 6.174 0.751 -2.431) 6.678 1.539 ( 3.280 1.240 -0.458) 3.536 1.632 ( -0.030 1.091 -1.507) 1.860 1.670 ( 0.870 -2.495 -10.482) 10.810 1.758 ( 0.424 -5.579 -7.003) 8.964 1.905 ( -0.333 2.213 -2.365) 3.256 2.043 ( -0.807 0.281 -1.381) 1.624 2.240 ( 3.585 -1.112 1.981) 4.244 2.269 ( -0.508 3.743 3.482) 5.137 2.399 ( -2.699 -1.845 -0.035) 3.270 2.427 ( -3.886 -2.096 -0.981) 4.522 2.524 ( -1.641 -2.905 0.988) 3.479 2.946 ( -0.422 1.085 -12.312) 12.367 3.026 ( -1.180 0.844 -4.722) 4.940 3.106 ( 0.349 0.015 -0.620) 0.712 3.121 ( -0.507 0.257 -3.790) 3.832 3.560 ( -2.069 2.255 3.318) 4.513 3.651 ( -1.554 -1.090 -2.598) 3.218 3.827 ( 3.757 -2.997 -3.393) 5.883 3.961 ( 10.075 0.452 1.433) 10.187 4.109 ( -0.415 -2.658 1.633) 3.147 4.314 ( -1.409 4.184 4.409) 6.240 4.387 ( -1.430 0.304 13.181) 13.262 4.433 ( -1.872 -4.313 13.020) 13.843 4.715 ( -1.608 1.847 -2.542) 3.530 4.773 ( -1.858 1.968 -0.804) 2.823 5.102 ( -0.171 -0.079 -0.516) 0.549 5.152 ( 0.081 -0.090 -0.099) 0.156 5.173 ( 0.901 -0.498 -1.647) 1.942 5.179 ( -0.011 -0.286 -0.377) 0.473 5.208 ( -0.332 0.442 0.651) 0.854 5.218 ( -2.044 0.876 -0.810) 2.366 5.400 ( -0.626 2.437 -12.194) 12.451 5.529 ( 3.893 -1.149 -7.423) 8.460 5.715 ( -0.858 -0.799 -0.974) 1.524 5.991 ( -0.477 1.311 -0.731) 1.575 6.049 ( -0.124 1.878 3.607) 4.068 6.098 ( 0.118 -0.809 0.764) 1.119 6.275 ( 0.423 -0.116 -0.597) 0.741 6.279 ( -0.015 -0.259 -0.479) 0.545 6.895 ( -1.213 0.808 -0.738) 1.634 6.983 ( 1.812 1.544 -0.683) 2.477 7.060 ( -1.937 -2.947 0.999) 3.666 7.202 ( 1.018 -1.142 2.784) 3.177 8.298 ( 1.227 0.356 -0.142) 1.285 8.329 ( 0.141 0.401 0.377) 0.568 8.378 ( -0.611 1.525 0.136) 1.648 8.669 ( 0.578 -2.596 7.488) 7.946 9.853 ( -0.153 0.030 -1.824) 1.831 9.876 ( 0.146 0.010 -0.981) 0.992 9.956 ( -0.242 0.252 0.452) 0.571 9.969 ( 0.112 0.085 0.543) 0.561 10.139 ( -0.509 0.072 -0.222) 0.560 10.171 ( -0.050 0.356 0.233) 0.428 10.207 ( 0.497 -0.008 -0.251) 0.557 10.248 ( 0.289 -0.269 0.567) 0.691 15.527 ( -0.180 -0.348 -0.549) 0.675 15.601 ( 0.564 -1.040 -1.547) 1.947 15.652 ( 1.913 -1.768 -4.163) 4.910 15.780 ( -2.385 5.508 3.327) 6.863 15.808 ( -3.065 3.721 -13.160) 14.016 15.972 ( -3.865 1.478 1.834) 4.526 16.068 ( -0.339 -0.952 -2.852) 3.026 16.227 ( -2.644 5.357 -3.138) 6.749 16.450 ( 4.626 -0.791 -0.289) 4.702 16.488 ( 2.348 -3.036 -0.237) 3.846 16.540 ( 0.023 0.208 -0.876) 0.901 16.722 ( 0.413 2.638 1.327) 2.981 16.749 ( -0.044 5.733 2.468) 6.242 16.826 ( 13.934 7.371 2.103) 15.904 17.389 ( -6.625 -17.685 -1.599) 18.952 17.697 ( -6.516 -4.646 1.145) 8.084 18.364 ( -1.305 -0.264 -1.707) 2.165 18.517 ( 1.109 0.828 0.293) 1.415 18.532 ( 3.183 -1.735 -0.506) 3.661 18.599 ( -0.344 -2.595 -1.584) 3.059 18.862 ( -1.710 3.330 2.477) 4.489 19.174 ( 0.221 -3.265 12.541) 12.961 34.104 ( -0.354 -0.615 -0.043) 0.711 34.117 ( -0.251 0.151 0.051) 0.297 34.139 ( 0.288 -0.030 -0.263) 0.391 34.191 ( 0.778 -0.196 1.012) 1.291 43.179 ( -7.883 12.912 -87.315) 88.616 48.673 ( 2.452 -22.705 27.777) 35.959 ======================= Grid point 19 (14/40) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -2.033 2.033 0.000) 2.876 0.418 ( 5.980 -5.980 -0.000) 8.457 0.632 ( 4.640 -4.640 -0.000) 6.562 0.655 ( 6.060 -6.060 -0.000) 8.570 0.870 ( 10.186 -10.186 -0.000) 14.405 0.920 ( -1.776 1.776 0.000) 2.512 0.942 ( -0.692 0.692 0.000) 0.979 1.034 ( 1.223 -1.223 -0.000) 1.730 1.154 ( -0.795 0.795 0.000) 1.124 1.248 ( -0.745 0.745 0.000) 1.053 1.272 ( 1.795 -1.795 -0.000) 2.539 1.456 ( -3.520 3.520 0.000) 4.978 1.457 ( 2.670 -2.670 -0.000) 3.776 1.521 ( 2.730 -2.730 -0.000) 3.861 1.535 ( 1.379 -1.379 -0.000) 1.951 1.619 ( 3.724 -3.724 -0.000) 5.266 1.640 ( 0.400 -0.400 -0.000) 0.566 1.906 ( -1.357 1.357 0.000) 1.919 2.042 ( -0.811 0.811 0.000) 1.146 2.226 ( 3.501 -3.501 -0.000) 4.952 2.354 ( 2.132 -2.132 -0.000) 3.015 2.383 ( -3.255 3.255 0.000) 4.604 2.406 ( -0.807 0.807 0.000) 1.141 2.517 ( -2.253 2.253 0.000) 3.186 2.849 ( -0.217 0.217 0.000) 0.306 2.997 ( -0.358 0.358 0.000) 0.507 3.096 ( 0.089 -0.089 -0.000) 0.125 3.100 ( 0.251 -0.251 -0.000) 0.355 3.617 ( -2.331 2.331 0.000) 3.296 3.629 ( -0.263 0.263 0.000) 0.372 3.753 ( 3.603 -3.603 -0.000) 5.095 3.944 ( 5.383 -5.383 -0.000) 7.612 4.077 ( 1.444 -1.444 -0.000) 2.042 4.398 ( -2.782 2.782 0.000) 3.935 4.476 ( -1.867 1.867 0.000) 2.640 4.555 ( 1.358 -1.358 -0.000) 1.920 4.704 ( -1.610 1.610 0.000) 2.277 4.794 ( -1.700 1.700 0.000) 2.404 5.096 ( 0.075 -0.075 -0.000) 0.106 5.108 ( 2.088 -2.088 -0.000) 2.952 5.151 ( -0.034 0.034 0.000) 0.047 5.181 ( -0.021 0.021 0.000) 0.029 5.223 ( -0.666 0.666 0.000) 0.942 5.235 ( -2.117 2.117 0.000) 2.994 5.343 ( -2.186 2.186 0.000) 3.092 5.450 ( 2.431 -2.431 -0.000) 3.438 5.705 ( -0.122 0.122 0.000) 0.173 6.002 ( -1.237 1.237 0.000) 1.749 6.093 ( 0.618 -0.618 -0.000) 0.874 6.100 ( -1.090 1.090 0.000) 1.542 6.265 ( 0.313 -0.313 -0.000) 0.443 6.272 ( 0.330 -0.330 -0.000) 0.467 6.909 ( -1.585 1.585 0.000) 2.241 6.990 ( 0.101 -0.101 -0.000) 0.142 7.036 ( 0.801 -0.801 -0.000) 1.133 7.206 ( 1.361 -1.361 -0.000) 1.925 8.297 ( 0.496 -0.496 -0.000) 0.702 8.340 ( -0.622 0.622 0.000) 0.880 8.396 ( -0.972 0.972 0.000) 1.374 8.707 ( 1.114 -1.114 -0.000) 1.576 9.836 ( 0.193 -0.193 -0.000) 0.273 9.870 ( -0.040 0.040 0.000) 0.056 9.963 ( -0.289 0.289 0.000) 0.408 9.973 ( 0.012 -0.012 -0.000) 0.018 10.140 ( -0.276 0.276 0.000) 0.391 10.177 ( -0.243 0.243 0.000) 0.344 10.203 ( 0.241 -0.241 -0.000) 0.341 10.249 ( 0.229 -0.229 -0.000) 0.323 15.521 ( 0.094 -0.094 -0.000) 0.132 15.578 ( 0.548 -0.548 -0.000) 0.775 15.593 ( 0.767 -0.767 -0.000) 1.085 15.715 ( -0.351 0.351 0.000) 0.496 15.939 ( -7.318 7.318 0.000) 10.349 16.022 ( -4.296 4.296 0.000) 6.075 16.029 ( -0.307 0.307 0.000) 0.435 16.261 ( -3.434 3.434 0.000) 4.857 16.428 ( 4.705 -4.705 -0.000) 6.654 16.445 ( 0.618 -0.618 -0.000) 0.873 16.530 ( 0.058 -0.058 -0.000) 0.082 16.755 ( -1.399 1.399 0.000) 1.978 16.838 ( -2.527 2.527 0.000) 3.573 16.896 ( 5.686 -5.686 -0.000) 8.042 17.147 ( 8.371 -8.371 -0.000) 11.838 17.666 ( -0.791 0.791 0.000) 1.119 18.356 ( -0.632 0.632 0.000) 0.894 18.497 ( 3.422 -3.422 -0.000) 4.839 18.514 ( 0.051 -0.051 -0.000) 0.072 18.569 ( 0.497 -0.497 -0.000) 0.703 18.922 ( -2.539 2.539 0.000) 3.591 19.238 ( 1.575 -1.575 -0.000) 2.227 34.097 ( 0.194 -0.194 -0.000) 0.275 34.119 ( -0.211 0.211 0.000) 0.299 34.136 ( 0.201 -0.201 -0.000) 0.285 34.197 ( 0.318 -0.318 -0.000) 0.449 42.534 ( -0.039 0.039 0.000) 0.055 48.597 ( 14.981 -14.981 -0.000) 21.187 ======================= Grid point 24 (15/40) ======================= q-point: (-0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -2.516 -2.516 -7.957) 8.716 0.541 ( -4.037 -4.037 7.183) 9.175 0.718 ( 0.591 0.591 7.021) 7.070 0.758 ( 0.028 0.028 3.470) 3.471 0.847 ( 3.698 3.698 2.922) 5.990 0.906 ( 2.578 2.578 -3.960) 5.383 1.016 ( -4.692 -4.692 8.292) 10.620 1.069 ( 3.368 3.368 -6.117) 7.753 1.193 ( -1.246 -1.246 -3.417) 3.845 1.222 ( -0.262 -0.262 8.731) 8.739 1.265 ( -2.647 -2.647 8.750) 9.517 1.388 ( -1.279 -1.279 -0.865) 2.005 1.518 ( 1.292 1.292 -1.338) 2.265 1.563 ( 2.737 2.737 0.056) 3.872 1.607 ( 2.751 2.751 -2.927) 4.869 1.701 ( -0.509 -0.509 -12.861) 12.881 1.795 ( -0.320 -0.320 -7.544) 7.558 1.888 ( 1.439 1.439 2.327) 3.092 2.040 ( 0.278 0.278 -2.794) 2.821 2.242 ( -1.676 -1.676 3.154) 3.945 2.278 ( 2.105 2.105 0.465) 3.013 2.355 ( -4.629 -4.629 -0.720) 6.585 2.426 ( -3.044 -3.044 -0.451) 4.328 2.550 ( -1.400 -1.400 2.940) 3.544 2.935 ( 0.290 0.290 -12.477) 12.484 3.011 ( -0.325 -0.325 -3.000) 3.035 3.109 ( 0.143 0.143 -0.408) 0.455 3.116 ( -0.076 -0.076 -2.628) 2.630 3.524 ( -0.207 -0.207 3.269) 3.282 3.647 ( -1.353 -1.353 -2.783) 3.378 3.882 ( 0.455 0.455 -3.627) 3.683 4.078 ( 5.095 5.095 2.076) 7.499 4.091 ( 3.221 3.221 1.240) 4.721 4.275 ( -1.654 -1.654 2.913) 3.736 4.352 ( -2.572 -2.572 10.082) 10.719 4.465 ( -1.817 -1.817 16.516) 16.715 4.687 ( -0.326 -0.326 -1.658) 1.721 4.739 ( -0.055 -0.055 -0.699) 0.704 5.100 ( -0.047 -0.047 -0.451) 0.456 5.153 ( -0.171 -0.171 -0.139) 0.279 5.176 ( 0.100 0.100 0.687) 0.701 5.192 ( -0.155 -0.155 -0.703) 0.736 5.195 ( -0.131 -0.131 -0.988) 1.005 5.203 ( -0.008 -0.008 0.449) 0.449 5.374 ( 0.864 0.864 -14.228) 14.281 5.568 ( 1.539 1.539 -8.625) 8.896 5.714 ( -0.777 -0.777 -1.293) 1.697 5.977 ( 0.331 0.331 -0.787) 0.916 6.032 ( 1.042 1.042 4.140) 4.395 6.105 ( -0.340 -0.340 0.846) 0.973 6.279 ( 0.066 0.066 -0.742) 0.748 6.280 ( -0.028 -0.028 -0.261) 0.264 6.880 ( -0.341 -0.341 -0.849) 0.977 6.985 ( 1.627 1.627 -0.723) 2.412 7.068 ( -2.322 -2.322 1.181) 3.490 7.218 ( -0.067 -0.067 2.644) 2.646 8.305 ( 0.782 0.782 -0.177) 1.119 8.330 ( 0.233 0.233 -0.302) 0.447 8.358 ( 0.501 0.501 0.789) 1.061 8.691 ( -0.877 -0.877 6.387) 6.506 9.852 ( -0.078 -0.078 -1.555) 1.558 9.878 ( 0.074 0.074 -1.025) 1.031 9.952 ( 0.007 0.007 0.427) 0.427 9.969 ( 0.101 0.101 0.535) 0.553 10.134 ( -0.198 -0.198 -0.277) 0.394 10.168 ( 0.137 0.137 0.260) 0.324 10.211 ( 0.271 0.271 -0.230) 0.447 10.252 ( 0.030 0.030 0.410) 0.412 15.528 ( -0.356 -0.356 -0.556) 0.750 15.622 ( -0.103 -0.103 -1.606) 1.613 15.701 ( 0.826 0.826 0.654) 1.338 15.722 ( -0.177 -0.177 1.562) 1.582 15.727 ( 0.180 0.180 -14.347) 14.350 15.936 ( -0.597 -0.597 0.403) 0.935 16.088 ( 1.470 1.470 -7.680) 7.956 16.153 ( -0.277 -0.277 1.937) 1.976 16.474 ( -0.232 -0.232 -1.281) 1.323 16.536 ( 0.302 0.302 -1.063) 1.146 16.584 ( 0.427 0.427 0.879) 1.066 16.662 ( 4.399 4.399 2.802) 6.824 16.710 ( 0.806 0.806 0.939) 1.477 16.878 ( 11.719 11.719 2.850) 16.817 17.471 ( -12.480 -12.480 -0.658) 17.662 17.683 ( -6.180 -6.180 2.165) 9.004 18.356 ( -0.676 -0.676 -1.828) 2.063 18.519 ( 0.576 0.576 0.565) 0.992 18.566 ( 1.042 1.042 -1.563) 2.148 18.627 ( -1.873 -1.873 -0.729) 2.748 18.817 ( 0.968 0.968 2.820) 3.135 19.199 ( -1.446 -1.446 11.670) 11.848 34.106 ( -0.458 -0.458 -0.019) 0.648 34.113 ( -0.044 -0.044 0.110) 0.126 34.142 ( 0.140 0.140 -0.266) 0.331 34.198 ( 0.298 0.298 0.696) 0.814 43.044 ( 1.199 1.199 -70.746) 70.766 48.867 ( -10.998 -10.998 27.343) 31.457 ======================= Grid point 26 (16/40) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -1.986 1.986 0.000) 2.809 0.549 ( 2.764 -2.764 -0.000) 3.909 0.773 ( 1.917 -1.917 -0.000) 2.711 0.773 ( 4.587 -4.587 -0.000) 6.487 0.873 ( -1.374 1.374 0.000) 1.943 0.910 ( -1.867 1.867 0.000) 2.640 1.057 ( 3.061 -3.061 -0.000) 4.329 1.075 ( -2.475 2.475 0.000) 3.500 1.091 ( 2.085 -2.085 -0.000) 2.949 1.273 ( 0.888 -0.888 -0.000) 1.256 1.348 ( 2.866 -2.866 -0.000) 4.053 1.352 ( -2.785 2.785 0.000) 3.939 1.517 ( 0.567 -0.567 -0.000) 0.801 1.579 ( 1.243 -1.243 -0.000) 1.758 1.580 ( 1.105 -1.105 -0.000) 1.563 1.617 ( -0.915 0.915 0.000) 1.294 1.712 ( 1.437 -1.437 -0.000) 2.032 1.906 ( 1.428 -1.428 -0.000) 2.020 2.020 ( -0.545 0.545 0.000) 0.771 2.285 ( -2.786 2.786 0.000) 3.939 2.299 ( 1.364 -1.364 -0.000) 1.928 2.328 ( -1.822 1.822 0.000) 2.577 2.389 ( -0.353 0.353 0.000) 0.499 2.547 ( 1.973 -1.973 -0.000) 2.790 2.843 ( -0.114 0.114 0.000) 0.161 2.989 ( -0.187 0.187 0.000) 0.265 3.097 ( 0.004 -0.004 -0.000) 0.006 3.106 ( 0.126 -0.126 -0.000) 0.178 3.554 ( -1.472 1.472 0.000) 2.081 3.621 ( -0.195 0.195 0.000) 0.276 3.842 ( 2.019 -2.019 -0.000) 2.856 4.096 ( 4.394 -4.394 -0.000) 6.214 4.121 ( 1.239 -1.239 -0.000) 1.752 4.305 ( -3.198 3.198 0.000) 4.523 4.411 ( -1.783 1.783 0.000) 2.522 4.593 ( 0.834 -0.834 -0.000) 1.180 4.677 ( -0.378 0.378 0.000) 0.534 4.745 ( -1.270 1.270 0.000) 1.796 5.097 ( -0.005 0.005 0.000) 0.007 5.151 ( 0.000 -0.000 -0.000) 0.000 5.168 ( 1.954 -1.954 -0.000) 2.764 5.182 ( 0.029 -0.029 -0.000) 0.041 5.192 ( -0.758 0.758 0.000) 1.072 5.208 ( -0.291 0.291 0.000) 0.412 5.272 ( -2.272 2.272 0.000) 3.213 5.505 ( 1.096 -1.096 -0.000) 1.551 5.703 ( -0.062 0.062 0.000) 0.088 5.975 ( -0.521 0.521 0.000) 0.737 6.077 ( -0.439 0.439 0.000) 0.621 6.106 ( 0.276 -0.276 -0.000) 0.390 6.272 ( 0.140 -0.140 -0.000) 0.198 6.278 ( 0.094 -0.094 -0.000) 0.132 6.876 ( -0.615 0.615 0.000) 0.870 6.993 ( 0.048 -0.048 -0.000) 0.067 7.055 ( 0.396 -0.396 -0.000) 0.560 7.233 ( 0.486 -0.486 -0.000) 0.687 8.308 ( 0.236 -0.236 -0.000) 0.333 8.331 ( -0.086 0.086 0.000) 0.121 8.372 ( -0.569 0.569 0.000) 0.805 8.730 ( 0.435 -0.435 -0.000) 0.615 9.839 ( 0.043 -0.043 -0.000) 0.061 9.870 ( 0.055 -0.055 -0.000) 0.078 9.956 ( -0.157 0.157 0.000) 0.222 9.974 ( 0.006 -0.006 -0.000) 0.008 10.132 ( -0.196 0.196 0.000) 0.277 10.172 ( -0.114 0.114 0.000) 0.162 10.211 ( 0.179 -0.179 -0.000) 0.253 10.254 ( 0.101 -0.101 -0.000) 0.143 15.522 ( 0.007 -0.007 -0.000) 0.010 15.602 ( 0.935 -0.935 -0.000) 1.322 15.616 ( 0.643 -0.643 -0.000) 0.909 15.698 ( -0.602 0.602 0.000) 0.851 15.782 ( -3.279 3.279 0.000) 4.638 15.941 ( -1.350 1.350 0.000) 1.910 16.033 ( 0.377 -0.377 -0.000) 0.533 16.178 ( -1.912 1.912 0.000) 2.705 16.461 ( 0.365 -0.365 -0.000) 0.516 16.529 ( -0.100 0.100 0.000) 0.142 16.561 ( 3.940 -3.940 -0.000) 5.572 16.726 ( -0.550 0.550 0.000) 0.778 16.750 ( -3.095 3.095 0.000) 4.376 17.011 ( 2.100 -2.100 -0.000) 2.970 17.315 ( 3.090 -3.090 -0.000) 4.370 17.648 ( -0.361 0.361 0.000) 0.511 18.341 ( -0.285 0.285 0.000) 0.403 18.516 ( 0.043 -0.043 -0.000) 0.060 18.580 ( 0.210 -0.210 -0.000) 0.297 18.584 ( 2.081 -2.081 -0.000) 2.943 18.856 ( -1.618 1.618 0.000) 2.288 19.270 ( 0.599 -0.599 -0.000) 0.847 34.101 ( 0.087 -0.087 -0.000) 0.123 34.115 ( -0.096 0.096 0.000) 0.136 34.140 ( 0.090 -0.090 -0.000) 0.128 34.204 ( 0.141 -0.141 -0.000) 0.200 42.534 ( -0.017 0.017 0.000) 0.024 48.930 ( 6.694 -6.694 -0.000) 9.467 ======================= Grid point 59 (17/40) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 4.409 4.409 0.171) 6.238 0.422 ( 0.852 0.852 0.950) 1.535 0.566 ( 0.330 0.330 0.610) 0.769 0.569 ( 0.042 0.042 6.421) 6.421 0.870 ( -0.436 -0.436 -3.480) 3.534 0.893 ( -2.221 -2.221 -3.319) 4.569 0.966 ( 1.515 1.515 -0.186) 2.150 1.101 ( 0.314 0.314 -1.482) 1.547 1.115 ( -0.705 -0.705 -6.833) 6.905 1.170 ( -1.064 -1.064 -8.223) 8.360 1.255 ( 0.859 0.859 7.131) 7.234 1.313 ( 0.956 0.956 0.566) 1.466 1.508 ( 3.187 3.187 2.229) 5.029 1.538 ( 1.574 1.574 -0.408) 2.263 1.634 ( 4.738 4.738 -0.217) 6.704 1.636 ( 1.584 1.584 0.266) 2.256 1.911 ( 2.760 2.760 16.563) 17.017 1.979 ( -2.111 -2.111 2.606) 3.963 2.062 ( -1.232 -1.232 -0.791) 1.914 2.158 ( 2.789 2.789 -2.989) 4.949 2.259 ( -0.775 -0.775 -3.963) 4.112 2.425 ( 0.014 0.014 3.600) 3.600 2.443 ( -0.834 -0.834 1.368) 1.807 2.507 ( -2.961 -2.961 -0.544) 4.223 3.066 ( -0.461 -0.461 4.616) 4.661 3.114 ( 0.106 0.106 0.568) 0.588 3.122 ( 0.361 0.361 5.762) 5.785 3.349 ( -6.389 -6.389 20.517) 22.418 3.533 ( -2.741 -2.741 -6.085) 7.215 3.684 ( 0.194 0.194 2.762) 2.775 3.839 ( 4.151 4.151 4.948) 7.678 3.916 ( 5.307 5.307 -0.535) 7.524 4.016 ( 0.967 0.967 -9.614) 9.711 4.093 ( 2.492 2.492 -13.859) 14.300 4.283 ( -2.598 -2.598 -9.528) 10.211 4.310 ( -1.924 -1.924 -5.563) 6.193 4.778 ( -2.541 -2.541 1.798) 4.018 4.815 ( -2.159 -2.159 0.701) 3.133 5.113 ( -0.081 -0.081 1.102) 1.108 5.151 ( 0.185 0.185 -0.107) 0.283 5.166 ( -0.130 -0.130 -0.783) 0.804 5.201 ( -0.104 -0.104 -0.450) 0.474 5.210 ( -0.451 -0.451 1.492) 1.623 5.243 ( -1.540 -1.540 0.321) 2.202 5.580 ( 4.406 4.406 4.867) 7.906 5.600 ( -0.305 -0.305 11.203) 11.211 5.723 ( 0.286 0.286 1.742) 1.788 6.005 ( -0.828 -0.828 -4.787) 4.928 6.029 ( -1.147 -1.147 1.749) 2.385 6.073 ( 0.524 0.524 -1.348) 1.538 6.278 ( 0.332 0.332 0.349) 0.585 6.285 ( 0.261 0.261 0.576) 0.684 6.924 ( -1.027 -1.027 1.159) 1.858 7.004 ( 0.297 0.297 -2.120) 2.161 7.023 ( 0.051 0.051 2.344) 2.345 7.136 ( 1.598 1.598 -3.260) 3.967 8.300 ( 0.560 0.560 0.269) 0.836 8.322 ( -0.060 -0.060 -1.111) 1.115 8.407 ( -1.435 -1.435 1.529) 2.541 8.499 ( 3.501 3.501 -8.736) 10.041 9.885 ( -0.341 -0.341 1.925) 1.984 9.894 ( 0.004 0.004 1.601) 1.601 9.949 ( -0.228 -0.228 -0.945) 0.999 9.958 ( 0.033 0.033 -1.083) 1.084 10.144 ( -0.098 -0.098 0.232) 0.271 10.171 ( -0.352 -0.352 -0.386) 0.631 10.211 ( 0.197 0.197 0.554) 0.620 10.230 ( 0.664 0.664 -0.907) 1.306 15.535 ( 0.079 0.079 1.113) 1.119 15.620 ( 0.170 0.170 2.580) 2.591 15.678 ( 1.793 1.793 3.635) 4.432 15.768 ( -3.901 -3.901 -6.184) 8.287 15.972 ( -2.130 -2.130 -2.470) 3.895 16.045 ( 1.219 1.219 -2.185) 2.783 16.145 ( -4.851 -4.851 17.473) 18.771 16.346 ( 1.205 1.205 -1.273) 2.127 16.421 ( -0.925 -0.925 3.335) 3.583 16.474 ( 0.702 0.702 1.562) 1.850 16.579 ( -1.648 -1.648 1.579) 2.815 16.721 ( -0.129 -0.129 -3.328) 3.333 16.755 ( -2.500 -2.500 -4.710) 5.889 16.763 ( 3.201 3.201 -6.564) 7.974 17.307 ( 4.353 4.353 10.789) 12.422 17.702 ( -4.660 -4.660 2.317) 6.986 18.391 ( 0.366 0.366 2.041) 2.106 18.495 ( 1.494 1.494 0.299) 2.134 18.566 ( 0.350 0.350 4.245) 4.274 18.591 ( 0.831 0.831 1.624) 2.004 18.864 ( -3.009 -3.009 -3.663) 5.615 18.913 ( 3.547 3.547 -15.705) 16.487 34.100 ( 0.138 0.138 0.217) 0.291 34.120 ( -0.321 -0.321 0.026) 0.455 34.143 ( 0.213 0.213 0.527) 0.607 34.163 ( 1.091 1.091 -1.275) 2.001 45.253 ( -47.893 -47.893 134.713) 150.782 47.811 ( 15.276 15.276 -57.246) 61.187 ======================= Grid point 60 (18/40) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -6.214 0.581 2.455) 6.707 0.467 ( -3.827 1.455 1.355) 4.312 0.626 ( -1.064 2.924 4.017) 5.081 0.647 ( 0.273 2.698 4.100) 4.916 0.753 ( -2.106 -4.997 -5.575) 7.778 0.798 ( -0.364 -3.917 -7.431) 8.407 0.939 ( -2.942 -1.667 0.900) 3.499 1.005 ( -5.018 0.230 -6.315) 8.069 1.069 ( 6.070 4.218 0.678) 7.423 1.150 ( 5.325 -2.432 -1.587) 6.065 1.336 ( -0.570 1.416 1.765) 2.333 1.344 ( -1.971 0.501 1.533) 2.547 1.540 ( 2.895 0.135 0.340) 2.918 1.546 ( 2.185 0.046 -0.018) 2.185 1.686 ( 3.505 1.824 2.942) 4.926 1.711 ( 2.693 4.086 -1.132) 5.023 1.958 ( -2.177 -2.269 0.412) 3.171 1.968 ( -2.789 -2.543 -2.167) 4.352 2.132 ( 2.698 -0.713 5.965) 6.585 2.156 ( 2.704 3.028 -3.426) 5.312 2.302 ( 1.917 4.036 6.334) 7.752 2.412 ( 0.976 -2.678 -1.268) 3.120 2.453 ( -5.163 -0.895 1.759) 5.527 2.482 ( -3.490 -0.006 -1.955) 4.000 3.101 ( -0.343 -0.023 1.704) 1.739 3.116 ( -0.031 -0.111 -0.349) 0.367 3.240 ( 0.574 1.598 8.637) 8.802 3.392 ( -1.141 -2.674 -8.361) 8.852 3.532 ( -4.590 -6.822 20.119) 21.734 3.689 ( -2.019 4.402 -11.167) 12.172 3.864 ( 5.227 2.444 -4.763) 7.482 3.909 ( 7.792 -1.124 -2.178) 8.169 3.986 ( 2.590 2.388 4.388) 5.627 4.069 ( -2.157 4.449 -5.652) 7.510 4.142 ( -2.241 -3.657 0.912) 4.385 4.212 ( -3.170 -0.939 -6.343) 7.153 4.769 ( -2.567 -1.005 1.083) 2.962 4.786 ( -2.466 -1.659 -0.467) 3.008 5.128 ( -0.219 -0.115 1.280) 1.303 5.144 ( -0.014 0.102 -1.231) 1.235 5.166 ( -0.081 0.284 0.637) 0.702 5.184 ( -0.133 -0.382 -1.010) 1.088 5.221 ( -0.256 -0.142 0.894) 0.941 5.232 ( -0.928 -0.560 -0.165) 1.096 5.667 ( 4.703 2.990 0.883) 5.643 5.689 ( 5.234 -2.418 3.656) 6.827 5.806 ( -1.822 3.759 4.912) 6.448 5.916 ( -1.046 -2.781 -4.209) 5.152 6.043 ( -0.970 -0.731 1.996) 2.337 6.060 ( -0.200 0.686 -1.852) 1.985 6.286 ( 0.301 0.241 0.299) 0.487 6.291 ( 0.225 -0.041 0.010) 0.229 6.937 ( -0.438 -0.297 2.097) 2.163 6.969 ( 0.332 -0.315 -2.303) 2.348 7.067 ( -0.606 0.628 2.628) 2.769 7.108 ( 0.363 0.425 -2.973) 3.025 8.307 ( 1.318 -0.198 0.511) 1.427 8.312 ( 0.986 0.333 -0.763) 1.291 8.414 ( -1.200 -2.427 3.796) 4.663 8.444 ( 0.400 3.237 -6.427) 7.207 9.907 ( -0.106 -0.139 1.685) 1.694 9.915 ( 0.187 0.112 1.073) 1.095 9.932 ( -0.238 -0.206 -0.830) 0.888 9.941 ( 0.062 0.032 -1.424) 1.425 10.149 ( -0.249 0.163 0.429) 0.522 10.160 ( -0.302 -0.345 -0.506) 0.683 10.221 ( 0.406 -0.086 0.701) 0.814 10.227 ( 0.544 0.443 -0.775) 1.045 15.561 ( -0.363 0.724 2.078) 2.230 15.616 ( -1.023 -1.624 -2.800) 3.395 15.702 ( -0.673 -0.518 2.388) 2.534 15.727 ( -0.349 0.684 -0.584) 0.965 15.960 ( 1.812 0.555 2.585) 3.205 16.018 ( 2.793 0.420 -3.930) 4.839 16.309 ( 1.105 -1.322 12.102) 12.224 16.358 ( 3.462 2.104 -0.685) 4.109 16.417 ( 1.928 -2.891 2.032) 4.026 16.486 ( 2.623 0.075 -6.336) 6.857 16.555 ( -3.332 1.548 0.475) 3.705 16.636 ( -2.014 -3.855 -3.866) 5.819 16.687 ( -0.712 -0.242 -0.358) 0.833 16.710 ( 0.278 -0.134 -3.011) 3.026 17.515 ( -3.753 5.365 7.442) 9.912 17.647 ( -6.216 -4.176 -1.889) 7.723 18.440 ( 1.232 1.743 2.444) 3.245 18.492 ( 1.703 -1.164 -1.386) 2.485 18.618 ( 1.742 -0.629 6.919) 7.163 18.676 ( -1.956 2.688 4.203) 5.359 18.742 ( -0.656 -1.183 -8.777) 8.880 18.781 ( -0.954 -0.064 -7.525) 7.586 34.107 ( -0.256 0.366 0.196) 0.488 34.114 ( -0.389 -0.376 -0.084) 0.547 34.153 ( 0.448 -0.060 0.750) 0.876 34.161 ( 0.785 0.547 -0.928) 1.333 46.271 ( -22.411 -39.983 108.577) 117.855 47.126 ( -0.360 26.180 -84.365) 88.335 ======================= Grid point 64 (19/40) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 8.345 -0.000 -0.000) 8.345 0.362 ( 5.833 -0.000 -0.000) 5.833 0.536 ( 6.499 -0.000 -0.000) 6.499 0.545 ( 2.690 -0.000 -0.000) 2.690 0.687 ( 19.924 -0.000 -0.000) 19.924 0.908 ( -4.320 0.000 0.000) 4.320 0.990 ( -0.895 0.000 0.000) 0.895 1.088 ( 1.762 -0.000 -0.000) 1.762 1.111 ( 4.464 -0.000 -0.000) 4.464 1.261 ( 4.388 -0.000 -0.000) 4.388 1.278 ( -5.384 0.000 0.000) 5.384 1.394 ( -0.039 0.000 0.000) 0.039 1.413 ( -2.199 0.000 0.000) 2.199 1.489 ( 2.425 -0.000 -0.000) 2.425 1.550 ( -3.338 0.000 0.000) 3.338 1.575 ( 3.984 -0.000 -0.000) 3.984 1.661 ( 7.932 -0.000 -0.000) 7.932 1.926 ( -2.910 0.000 0.000) 2.910 2.057 ( -0.398 0.000 0.000) 0.398 2.153 ( 3.911 -0.000 -0.000) 3.911 2.306 ( 5.316 -0.000 -0.000) 5.316 2.399 ( -6.660 0.000 0.000) 6.660 2.431 ( 0.525 -0.000 -0.000) 0.525 2.631 ( -0.449 0.000 0.000) 0.449 2.852 ( -0.297 0.000 0.000) 0.297 3.005 ( -0.265 0.000 0.000) 0.265 3.091 ( 0.023 -0.000 -0.000) 0.023 3.098 ( 0.447 -0.000 -0.000) 0.447 3.609 ( -1.051 0.000 0.000) 1.051 3.663 ( 2.095 -0.000 -0.000) 2.095 3.668 ( 2.350 -0.000 -0.000) 2.350 3.811 ( -0.593 0.000 0.000) 0.593 4.099 ( 2.834 -0.000 -0.000) 2.834 4.488 ( 0.612 -0.000 -0.000) 0.612 4.489 ( -5.344 0.000 0.000) 5.344 4.506 ( 3.888 -0.000 -0.000) 3.888 4.735 ( -4.058 0.000 0.000) 4.058 4.819 ( -1.291 0.000 0.000) 1.291 5.077 ( 3.563 -0.000 -0.000) 3.563 5.096 ( 0.444 -0.000 -0.000) 0.444 5.152 ( -0.259 0.000 0.000) 0.259 5.188 ( 0.170 -0.000 -0.000) 0.170 5.235 ( -0.883 0.000 0.000) 0.883 5.310 ( -1.316 0.000 0.000) 1.316 5.339 ( 0.269 -0.000 -0.000) 0.269 5.398 ( -2.015 0.000 0.000) 2.015 5.723 ( 0.855 -0.000 -0.000) 0.855 6.024 ( -1.789 0.000 0.000) 1.789 6.084 ( 1.071 -0.000 -0.000) 1.071 6.109 ( -2.705 0.000 0.000) 2.705 6.257 ( 0.331 -0.000 -0.000) 0.331 6.267 ( 0.707 -0.000 -0.000) 0.707 6.920 ( -0.927 0.000 0.000) 0.927 6.986 ( -2.753 0.000 0.000) 2.753 7.066 ( 3.369 -0.000 -0.000) 3.369 7.168 ( 2.121 -0.000 -0.000) 2.121 8.273 ( -0.369 0.000 0.000) 0.369 8.352 ( -1.347 0.000 0.000) 1.347 8.410 ( -1.444 0.000 0.000) 1.444 8.694 ( 2.329 -0.000 -0.000) 2.329 9.833 ( 0.386 -0.000 -0.000) 0.386 9.870 ( -0.232 0.000 0.000) 0.232 9.970 ( -0.227 0.000 0.000) 0.227 9.971 ( -0.154 0.000 0.000) 0.154 10.147 ( 0.395 -0.000 -0.000) 0.395 10.180 ( -0.721 0.000 0.000) 0.721 10.198 ( -0.151 0.000 0.000) 0.151 10.244 ( 0.245 -0.000 -0.000) 0.245 15.520 ( 0.219 -0.000 -0.000) 0.219 15.571 ( 0.365 -0.000 -0.000) 0.365 15.584 ( 0.968 -0.000 -0.000) 0.968 15.717 ( -0.170 0.000 0.000) 0.170 15.999 ( -12.046 0.000 0.000) 12.046 16.118 ( 2.776 -0.000 -0.000) 2.776 16.200 ( -4.283 0.000 0.000) 4.283 16.324 ( -3.615 0.000 0.000) 3.615 16.332 ( -3.033 0.000 0.000) 3.033 16.447 ( 1.644 -0.000 -0.000) 1.644 16.478 ( -4.921 0.000 0.000) 4.921 16.531 ( 0.392 -0.000 -0.000) 0.392 16.776 ( -2.483 0.000 0.000) 2.483 16.833 ( -4.631 0.000 0.000) 4.631 17.162 ( 24.541 -0.000 -0.000) 24.541 17.769 ( 5.174 -0.000 -0.000) 5.174 18.395 ( -0.153 0.000 0.000) 0.153 18.406 ( 2.848 -0.000 -0.000) 2.848 18.519 ( 0.777 -0.000 -0.000) 0.777 18.551 ( 0.170 -0.000 -0.000) 0.170 18.963 ( -3.528 0.000 0.000) 3.528 19.224 ( 3.818 -0.000 -0.000) 3.818 34.103 ( 0.892 -0.000 -0.000) 0.892 34.126 ( -0.085 0.000 0.000) 0.085 34.128 ( 0.030 -0.000 -0.000) 0.030 34.183 ( -0.138 0.000 0.000) 0.138 42.535 ( -0.041 0.000 0.000) 0.041 48.385 ( 26.333 -0.000 -0.000) 26.333 ======================= Grid point 67 (20/40) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -4.420 -4.420 0.182) 6.253 0.429 ( -1.926 -1.926 3.450) 4.396 0.651 ( -1.723 -1.723 -2.853) 3.752 0.691 ( -1.922 -1.922 -3.148) 4.159 0.701 ( 1.019 1.019 6.068) 6.237 0.771 ( 1.736 1.736 11.736) 11.990 0.885 ( -1.791 -1.791 -3.855) 4.613 0.968 ( -1.740 -1.740 6.149) 6.623 1.169 ( 3.772 3.772 1.866) 5.651 1.171 ( 0.129 0.129 -1.076) 1.091 1.288 ( 0.946 0.946 -5.185) 5.355 1.372 ( -1.923 -1.923 2.878) 3.960 1.550 ( 0.533 0.533 -0.921) 1.189 1.561 ( 0.544 0.544 0.187) 0.792 1.720 ( 3.035 3.035 -4.153) 5.973 1.793 ( 1.574 1.574 4.279) 4.824 1.891 ( -0.959 -0.959 -3.520) 3.772 1.936 ( -1.403 -1.403 0.897) 2.178 2.144 ( 2.537 2.537 -4.153) 5.487 2.222 ( 0.483 0.483 3.588) 3.652 2.348 ( -0.938 -0.938 -7.414) 7.531 2.398 ( -2.976 -2.976 -2.384) 4.838 2.408 ( 1.066 1.066 3.429) 3.745 2.440 ( -2.276 -2.276 3.893) 5.052 3.098 ( -0.189 -0.189 -2.013) 2.031 3.114 ( 0.026 0.026 0.523) 0.525 3.268 ( -0.648 -0.648 -7.815) 7.868 3.364 ( 0.693 0.693 7.661) 7.723 3.431 ( 0.987 0.987 -20.637) 20.684 3.708 ( -3.584 -3.584 9.315) 10.604 3.937 ( 2.017 2.017 4.753) 5.543 3.978 ( 3.163 3.163 5.130) 6.806 4.003 ( 4.269 4.269 -2.394) 6.494 4.088 ( -0.406 -0.406 -2.609) 2.671 4.127 ( -5.020 -5.020 5.712) 9.112 4.143 ( -0.641 -0.641 5.268) 5.345 4.741 ( -1.249 -1.249 -1.550) 2.350 4.751 ( -0.851 -0.851 0.264) 1.233 5.125 ( -0.015 -0.015 -1.283) 1.283 5.145 ( -0.064 -0.064 1.422) 1.425 5.168 ( -0.193 -0.193 -0.872) 0.913 5.179 ( 0.091 0.091 0.993) 1.001 5.220 ( -0.251 -0.251 -0.647) 0.738 5.220 ( -0.101 -0.101 -0.341) 0.370 5.697 ( 4.483 4.483 -6.078) 8.783 5.767 ( 0.898 0.898 -2.117) 2.469 5.822 ( -2.797 -2.797 -5.545) 6.811 5.858 ( 0.862 0.862 6.396) 6.511 6.030 ( -0.027 -0.027 -2.132) 2.132 6.063 ( -0.411 -0.411 2.073) 2.153 6.290 ( 0.016 0.016 -0.327) 0.328 6.292 ( 0.179 0.179 -0.007) 0.254 6.930 ( -0.089 -0.089 -2.794) 2.796 6.971 ( 0.296 0.296 2.700) 2.732 7.067 ( -0.651 -0.651 -2.504) 2.668 7.113 ( -0.033 -0.033 4.039) 4.039 8.316 ( 0.763 0.763 -0.622) 1.246 8.331 ( 0.363 0.363 0.922) 1.056 8.378 ( 0.654 0.654 -3.995) 4.101 8.471 ( -1.304 -1.304 7.110) 7.345 9.905 ( 0.005 0.005 -1.801) 1.801 9.920 ( 0.044 0.044 -1.692) 1.693 9.927 ( -0.032 -0.032 1.361) 1.362 9.942 ( 0.018 0.018 1.398) 1.398 10.147 ( -0.152 -0.152 -0.615) 0.652 10.155 ( -0.018 -0.018 0.581) 0.581 10.224 ( 0.277 0.277 -0.623) 0.736 10.234 ( 0.087 0.087 0.730) 0.740 15.564 ( -0.684 -0.684 -2.230) 2.431 15.596 ( 0.183 0.183 3.263) 3.273 15.693 ( -0.249 -0.249 -2.916) 2.937 15.729 ( -0.401 -0.401 1.958) 2.038 15.987 ( 0.863 0.863 -4.310) 4.479 16.047 ( 1.529 1.529 4.434) 4.934 16.292 ( 1.111 1.111 -20.496) 20.556 16.345 ( 3.708 3.708 -9.203) 10.592 16.501 ( 0.313 0.313 5.529) 5.546 16.510 ( 1.980 1.980 8.194) 8.659 16.546 ( 0.044 0.044 2.345) 2.346 16.547 ( -2.510 -2.510 -0.904) 3.663 16.674 ( 0.402 0.402 -0.461) 0.733 16.721 ( 0.177 0.177 5.402) 5.408 17.528 ( -5.660 -5.660 -3.385) 8.691 17.569 ( -2.070 -2.070 5.780) 6.479 18.459 ( 0.130 0.130 -4.542) 4.546 18.503 ( 1.279 1.279 1.782) 2.539 18.631 ( 1.036 1.036 -5.259) 5.459 18.686 ( -2.382 -2.382 -3.741) 5.034 18.703 ( 0.768 0.768 4.439) 4.570 18.788 ( -1.018 -1.018 13.194) 13.273 34.108 ( -0.295 -0.295 -0.140) 0.440 34.108 ( 0.004 0.004 0.228) 0.228 34.156 ( 0.282 0.282 -0.804) 0.898 34.171 ( 0.162 0.162 1.051) 1.076 45.827 ( 5.790 5.790 -107.219) 107.531 47.327 ( -15.314 -15.314 84.951) 87.668 ======================= Grid point 68 (21/40) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -0.404 0.404 5.129) 5.161 0.420 ( -0.821 0.821 -4.403) 4.554 0.628 ( 1.871 -1.871 3.029) 4.022 0.665 ( 3.860 -3.860 3.619) 6.549 0.824 ( -1.408 1.408 6.757) 7.044 0.861 ( 0.064 -0.064 5.003) 5.004 0.984 ( -0.441 0.441 -1.827) 1.930 1.017 ( -3.124 3.124 15.171) 15.801 1.152 ( 2.819 -2.819 1.470) 4.249 1.205 ( 1.083 -1.083 -0.495) 1.610 1.232 ( -2.226 2.226 -4.668) 5.631 1.364 ( 2.042 -2.042 0.206) 2.895 1.547 ( -0.549 0.549 -0.980) 1.250 1.570 ( 0.671 -0.671 0.565) 1.105 1.672 ( 1.145 -1.145 -3.899) 4.222 1.772 ( 4.610 -4.610 -1.653) 6.726 1.902 ( -3.574 3.574 -0.729) 5.106 1.920 ( -0.989 0.989 -6.860) 7.002 2.086 ( 1.946 -1.946 -4.749) 5.488 2.236 ( -0.732 0.732 -3.584) 3.731 2.249 ( 2.674 -2.674 3.132) 4.910 2.358 ( -2.376 2.376 -1.941) 3.881 2.426 ( -0.316 0.316 -1.123) 1.208 2.486 ( -0.134 0.134 3.504) 3.509 3.058 ( -0.109 0.109 -3.762) 3.765 3.115 ( 0.017 -0.017 -0.340) 0.341 3.141 ( 1.165 -1.165 -10.397) 10.527 3.207 ( -3.507 3.507 -14.345) 15.178 3.471 ( -1.272 1.272 5.835) 6.105 3.686 ( -0.017 0.017 -3.836) 3.836 3.941 ( 2.237 -2.237 -6.149) 6.915 4.059 ( 4.074 -4.074 1.998) 6.098 4.066 ( 2.292 -2.292 4.926) 5.897 4.148 ( 0.157 -0.157 17.371) 17.372 4.211 ( -1.492 1.492 12.636) 12.811 4.238 ( -2.726 2.726 4.534) 5.951 4.718 ( -1.301 1.301 -1.829) 2.595 4.756 ( -1.459 1.459 -0.356) 2.094 5.110 ( -0.064 0.064 -0.936) 0.940 5.156 ( 0.088 -0.088 -0.362) 0.383 5.163 ( -0.047 0.047 1.102) 1.104 5.194 ( -0.237 0.237 0.817) 0.883 5.206 ( 0.046 -0.046 -1.125) 1.127 5.213 ( -0.530 0.530 -1.001) 1.250 5.593 ( -0.012 0.012 -13.574) 13.574 5.687 ( 2.273 -2.273 -7.669) 8.316 5.732 ( 0.211 -0.211 -2.528) 2.546 5.968 ( -1.142 1.142 6.113) 6.323 6.004 ( -0.488 0.488 -1.877) 2.000 6.084 ( 0.193 -0.193 1.553) 1.577 6.284 ( 0.118 -0.118 -0.397) 0.431 6.289 ( 0.061 -0.061 -0.542) 0.549 6.900 ( -0.504 0.504 -1.819) 1.954 7.015 ( 0.277 -0.277 2.738) 2.766 7.024 ( 0.028 -0.028 -2.263) 2.263 7.166 ( 0.519 -0.519 3.940) 4.007 8.313 ( 0.268 -0.268 -0.377) 0.534 8.332 ( 0.762 -0.762 0.077) 1.081 8.364 ( -1.389 1.389 -0.581) 2.049 8.566 ( 1.167 -1.167 8.835) 8.987 9.878 ( -0.117 0.117 -2.059) 2.066 9.896 ( 0.083 -0.083 -1.585) 1.589 9.944 ( -0.140 0.140 0.893) 0.914 9.959 ( 0.015 -0.015 1.048) 1.048 10.139 ( -0.142 0.142 -0.481) 0.521 10.164 ( -0.135 0.135 0.500) 0.535 10.217 ( 0.157 -0.157 -0.460) 0.511 10.243 ( 0.223 -0.223 0.686) 0.755 15.537 ( 0.024 -0.024 -1.164) 1.164 15.634 ( 0.909 -0.909 -0.576) 1.409 15.679 ( -2.281 2.281 2.678) 4.193 15.725 ( 1.154 -1.154 -1.669) 2.334 15.942 ( 0.052 -0.052 -2.016) 2.017 16.019 ( -3.246 3.246 -21.096) 21.589 16.096 ( 2.034 -2.034 2.161) 3.598 16.257 ( -3.468 3.468 -8.710) 9.996 16.489 ( 0.305 -0.305 -1.780) 1.831 16.523 ( 4.509 -4.509 3.004) 7.049 16.559 ( -0.126 0.126 -1.202) 1.215 16.664 ( -3.678 3.678 5.405) 7.502 16.701 ( -0.506 0.506 1.808) 1.945 16.852 ( 1.867 -1.867 10.655) 10.977 17.401 ( 1.825 -1.825 -5.566) 6.136 17.616 ( -1.460 1.460 2.372) 3.144 18.391 ( -0.107 0.107 -3.962) 3.964 18.525 ( 0.332 -0.332 0.185) 0.505 18.600 ( 1.571 -1.571 -1.898) 2.922 18.609 ( 0.353 -0.353 -2.194) 2.250 18.787 ( -1.969 1.969 4.287) 5.112 18.979 ( 1.121 -1.121 16.128) 16.206 34.103 ( 0.061 -0.061 -0.132) 0.158 34.112 ( -0.153 0.153 0.152) 0.264 34.148 ( 0.098 -0.098 -0.563) 0.580 34.184 ( 0.366 -0.366 1.134) 1.247 44.434 ( -12.698 12.698 -112.156) 113.585 48.153 ( 6.906 -6.906 57.175) 58.003 ======================= Grid point 70 (22/40) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 1.530 4.062 0.000) 4.341 0.422 ( 7.735 -7.101 -0.000) 10.500 0.611 ( 2.443 -4.335 -0.000) 4.976 0.681 ( 6.907 -3.555 -0.000) 7.768 0.863 ( -4.281 -2.350 0.000) 4.884 0.894 ( 5.124 2.631 -0.000) 5.760 1.023 ( 8.676 -0.965 -0.000) 8.730 1.093 ( 0.344 1.676 0.000) 1.711 1.121 ( -4.135 0.105 0.000) 4.136 1.243 ( 1.406 -0.703 -0.000) 1.572 1.320 ( 4.286 1.277 -0.000) 4.472 1.378 ( -2.239 -4.607 -0.000) 5.122 1.458 ( -0.817 -5.486 -0.000) 5.547 1.480 ( -0.885 3.757 0.000) 3.860 1.543 ( 2.553 -1.196 -0.000) 2.820 1.609 ( 0.004 -0.080 -0.000) 0.080 1.759 ( 6.405 2.491 -0.000) 6.872 1.879 ( -3.115 -0.521 0.000) 3.159 2.047 ( -0.168 0.823 0.000) 0.840 2.206 ( 0.176 -2.554 -0.000) 2.560 2.303 ( -4.280 0.286 0.000) 4.290 2.416 ( 6.674 -1.394 -0.000) 6.818 2.450 ( 3.758 1.654 -0.000) 4.106 2.600 ( 2.421 5.735 0.000) 6.225 2.846 ( -0.395 0.042 0.000) 0.397 3.000 ( -0.018 0.356 0.000) 0.357 3.093 ( -0.023 -0.275 -0.000) 0.276 3.104 ( 0.267 0.073 -0.000) 0.276 3.602 ( -1.642 0.091 0.000) 1.644 3.661 ( 1.851 2.433 0.000) 3.057 3.751 ( 3.345 -3.606 -0.000) 4.919 3.842 ( -0.984 -6.619 -0.000) 6.692 4.122 ( 0.229 -0.097 -0.000) 0.249 4.382 ( -3.644 2.991 0.000) 4.714 4.499 ( -1.029 0.158 0.000) 1.041 4.571 ( 4.657 0.115 -0.000) 4.658 4.686 ( -2.046 0.105 0.000) 2.049 4.788 ( -2.067 1.081 0.000) 2.333 5.101 ( 0.378 0.282 -0.000) 0.471 5.126 ( 2.653 -0.658 -0.000) 2.734 5.149 ( -0.252 -0.313 -0.000) 0.402 5.186 ( -0.009 0.363 0.000) 0.363 5.220 ( -0.690 0.357 0.000) 0.777 5.249 ( -1.457 3.315 0.000) 3.622 5.331 ( -2.567 1.163 0.000) 2.818 5.411 ( -0.482 -4.503 -0.000) 4.529 5.726 ( 1.155 1.373 0.000) 1.794 5.994 ( -1.568 0.539 0.000) 1.658 6.067 ( -3.522 -0.764 0.000) 3.604 6.102 ( 1.217 -0.051 -0.000) 1.218 6.265 ( 0.366 -0.241 -0.000) 0.438 6.276 ( 0.417 -0.030 -0.000) 0.418 6.908 ( -0.699 0.929 0.000) 1.162 6.956 ( -1.767 -1.140 0.000) 2.103 7.097 ( 3.495 2.055 -0.000) 4.055 7.207 ( 1.478 -1.178 -0.000) 1.890 8.277 ( -0.604 -1.358 -0.000) 1.486 8.332 ( -1.027 0.045 0.000) 1.028 8.384 ( -1.823 0.216 0.000) 1.836 8.728 ( 2.300 0.152 -0.000) 2.305 9.839 ( 0.409 0.011 -0.000) 0.409 9.868 ( -0.185 -0.088 0.000) 0.205 9.963 ( -0.311 0.276 0.000) 0.416 9.970 ( -0.183 -0.198 -0.000) 0.270 10.147 ( 0.128 0.678 0.000) 0.690 10.171 ( -0.581 -0.222 0.000) 0.622 10.198 ( -0.224 -0.448 -0.000) 0.501 10.249 ( 0.240 -0.176 -0.000) 0.298 15.524 ( 0.464 0.024 -0.000) 0.464 15.583 ( 1.034 -0.273 -0.000) 1.070 15.601 ( 1.159 -0.204 -0.000) 1.177 15.711 ( -0.714 0.172 0.000) 0.735 15.848 ( -8.124 0.663 0.000) 8.151 16.053 ( -1.779 3.475 0.000) 3.904 16.122 ( -2.770 11.311 0.000) 11.645 16.218 ( -3.526 -1.742 0.000) 3.933 16.345 ( 0.012 -6.886 -0.000) 6.886 16.473 ( 2.208 0.142 -0.000) 2.213 16.537 ( 0.380 0.016 -0.000) 0.380 16.583 ( -8.217 -17.418 -0.000) 19.259 16.733 ( -3.068 0.231 0.000) 3.077 16.761 ( -6.354 -0.636 0.000) 6.386 17.471 ( 22.209 4.630 -0.000) 22.686 17.810 ( 8.024 6.686 -0.000) 10.445 18.375 ( 0.102 1.676 0.000) 1.679 18.472 ( 1.508 -2.921 -0.000) 3.287 18.536 ( 2.382 0.830 -0.000) 2.523 18.570 ( 1.192 -1.658 -0.000) 2.042 18.899 ( -4.029 0.992 0.000) 4.150 19.276 ( 3.808 0.648 -0.000) 3.863 34.111 ( 1.044 0.662 -0.000) 1.236 34.121 ( -0.112 0.327 0.000) 0.345 34.133 ( -0.008 -0.367 -0.000) 0.367 34.188 ( -0.219 -0.838 -0.000) 0.867 42.534 ( -0.021 0.029 0.000) 0.036 48.842 ( 32.551 -0.578 -0.000) 32.556 ======================= Grid point 71 (23/40) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 7.318 -0.000 7.159) 10.237 0.471 ( 1.635 0.000 8.428) 8.585 0.571 ( 1.874 -0.000 -0.733) 2.013 0.600 ( 11.423 -0.000 -6.591) 13.188 0.812 ( -1.816 -0.000 -2.642) 3.206 0.934 ( 5.457 -0.000 0.588) 5.489 1.008 ( -0.620 -0.000 -2.377) 2.457 1.100 ( 0.413 -0.000 -1.964) 2.007 1.126 ( -5.146 0.000 -0.002) 5.146 1.206 ( 4.793 -0.000 -1.975) 5.184 1.334 ( 2.742 -0.000 1.663) 3.207 1.381 ( -2.585 0.000 0.525) 2.638 1.410 ( 2.992 -0.000 1.452) 3.326 1.432 ( -2.744 -0.000 -7.773) 8.243 1.632 ( 1.118 0.000 1.527) 1.893 1.654 ( 2.546 0.000 13.075) 13.321 1.773 ( 6.480 -0.000 0.940) 6.548 1.909 ( -4.195 0.000 4.164) 5.910 2.064 ( -0.197 0.000 1.368) 1.383 2.177 ( 1.382 -0.000 -1.384) 1.956 2.276 ( -3.462 0.000 -3.452) 4.889 2.382 ( 4.120 -0.000 -1.419) 4.358 2.493 ( 4.970 -0.000 3.036) 5.824 2.622 ( 1.829 -0.000 -2.991) 3.506 2.954 ( -1.803 0.000 11.784) 11.921 3.054 ( -1.460 0.000 6.129) 6.300 3.096 ( -0.066 0.000 0.716) 0.719 3.136 ( -0.943 0.000 7.034) 7.097 3.582 ( -1.415 -0.000 -2.102) 2.534 3.718 ( 2.984 -0.000 2.768) 4.070 3.719 ( 2.792 -0.000 1.698) 3.268 3.783 ( -0.754 -0.000 -1.677) 1.838 4.116 ( -0.411 0.000 -0.397) 0.572 4.357 ( -4.385 -0.000 -7.203) 8.432 4.368 ( 2.157 -0.000 -16.718) 16.856 4.491 ( 3.629 -0.000 -7.432) 8.271 4.741 ( -2.638 0.000 4.639) 5.337 4.804 ( -1.712 0.000 1.034) 2.000 5.108 ( 0.498 -0.000 0.598) 0.778 5.146 ( -0.455 0.000 -0.062) 0.460 5.154 ( 0.970 0.000 3.083) 3.232 5.186 ( -0.061 -0.000 -0.310) 0.316 5.214 ( -0.439 -0.000 -1.053) 1.141 5.285 ( -1.551 0.000 -0.439) 1.612 5.407 ( 1.190 0.000 9.042) 9.120 5.425 ( -3.273 0.000 7.210) 7.918 5.741 ( 1.275 -0.000 0.609) 1.413 5.995 ( -2.169 0.000 -0.754) 2.296 6.050 ( -3.001 0.000 -0.953) 3.149 6.097 ( 1.353 -0.000 -0.635) 1.495 6.265 ( 0.406 -0.000 0.334) 0.525 6.280 ( 0.266 0.000 0.495) 0.562 6.918 ( 0.024 0.000 0.582) 0.582 6.952 ( -2.367 0.000 0.551) 2.431 7.110 ( 3.155 -0.000 -0.715) 3.235 7.171 ( 2.183 -0.000 -3.256) 3.920 8.267 ( -0.488 0.000 0.168) 0.516 8.327 ( -1.104 0.000 -0.836) 1.384 8.387 ( -2.057 0.000 0.274) 2.075 8.661 ( 4.565 -0.000 -8.492) 9.641 9.857 ( -0.027 0.000 2.179) 2.179 9.873 ( -0.214 0.000 0.855) 0.882 9.962 ( -0.292 -0.000 -0.459) 0.544 9.964 ( -0.198 -0.000 -0.544) 0.579 10.154 ( 0.490 -0.000 0.037) 0.492 10.168 ( -0.851 0.000 0.021) 0.852 10.196 ( -0.385 0.000 0.248) 0.457 10.241 ( 0.525 -0.000 -0.811) 0.966 15.530 ( 0.656 -0.000 0.745) 0.993 15.603 ( 1.087 0.000 2.673) 2.885 15.614 ( 1.254 0.000 1.929) 2.301 15.815 ( -7.253 0.000 -4.618) 8.599 15.845 ( -4.487 0.000 15.880) 16.502 16.127 ( -5.633 0.000 -2.125) 6.020 16.161 ( 0.475 0.000 0.982) 1.090 16.179 ( -4.200 0.000 -2.219) 4.750 16.379 ( -3.396 0.000 -2.208) 4.050 16.389 ( -2.873 0.000 5.418) 6.133 16.508 ( 1.355 0.000 5.050) 5.229 16.555 ( -1.136 0.000 2.547) 2.789 16.731 ( -2.781 0.000 -0.712) 2.871 16.750 ( -5.515 0.000 -0.741) 5.564 17.505 ( 21.721 -0.000 0.267) 21.722 17.848 ( 6.277 -0.000 -2.094) 6.617 18.411 ( -0.787 0.000 3.167) 3.263 18.444 ( 3.249 -0.000 -0.956) 3.387 18.503 ( 0.846 -0.000 -2.853) 2.976 18.600 ( 2.097 0.000 3.813) 4.352 18.891 ( -4.423 0.000 -2.219) 4.948 19.176 ( 5.710 -0.000 -13.792) 14.927 34.117 ( 1.035 -0.000 -0.055) 1.036 34.125 ( -0.145 0.000 0.011) 0.145 34.130 ( -0.017 0.000 0.224) 0.224 34.169 ( 0.353 -0.000 -1.329) 1.375 43.350 ( -28.072 0.000 107.021) 110.642 48.657 ( 37.759 -0.000 -26.565) 46.168 ======================= Grid point 77 (24/40) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 3.342 5.781 0.000) 6.678 0.622 ( 8.880 -3.223 -0.000) 9.447 0.727 ( 1.598 -6.534 -0.000) 6.727 0.783 ( 1.691 -1.523 -0.000) 2.275 0.822 ( -4.200 4.348 0.000) 6.045 0.842 ( -4.270 -2.497 0.000) 4.947 0.991 ( -7.483 -0.739 0.000) 7.520 1.141 ( 2.766 -0.099 -0.000) 2.768 1.162 ( 7.003 1.084 -0.000) 7.086 1.254 ( -1.658 -0.433 0.000) 1.713 1.379 ( 4.120 -0.865 -0.000) 4.210 1.432 ( 3.852 5.249 0.000) 6.511 1.440 ( -2.881 -6.984 -0.000) 7.555 1.501 ( -2.786 -3.997 -0.000) 4.872 1.573 ( -3.736 0.691 0.000) 3.799 1.592 ( 1.958 -0.302 -0.000) 1.981 1.751 ( -0.440 1.896 0.000) 1.946 1.873 ( -1.994 -2.269 -0.000) 3.021 2.032 ( 0.411 1.199 0.000) 1.268 2.227 ( -2.832 -3.387 -0.000) 4.415 2.301 ( 4.654 1.057 -0.000) 4.772 2.458 ( 4.634 7.824 0.000) 9.093 2.479 ( 5.035 3.663 -0.000) 6.227 2.588 ( 4.182 1.893 -0.000) 4.591 2.841 ( -0.265 -0.060 0.000) 0.272 2.995 ( 0.353 0.554 0.000) 0.657 3.098 ( 0.092 -0.220 -0.000) 0.238 3.103 ( -0.177 -0.017 0.000) 0.178 3.565 ( -0.397 1.794 0.000) 1.837 3.652 ( 1.868 2.299 0.000) 2.962 3.837 ( 1.551 -2.282 -0.000) 2.759 3.957 ( -1.282 -10.453 -0.000) 10.532 4.082 ( -7.425 -1.058 0.000) 7.500 4.329 ( 1.427 2.099 0.000) 2.538 4.468 ( 0.034 2.194 0.000) 2.195 4.620 ( 3.425 1.525 -0.000) 3.749 4.675 ( -0.044 -0.253 -0.000) 0.256 4.738 ( -1.908 0.983 0.000) 2.147 5.099 ( 0.045 0.260 0.000) 0.264 5.154 ( 0.160 -0.241 -0.000) 0.289 5.174 ( 1.843 -1.214 -0.000) 2.206 5.180 ( -0.347 0.032 0.000) 0.348 5.199 ( -0.488 1.446 0.000) 1.526 5.209 ( -0.122 0.284 0.000) 0.309 5.271 ( -1.922 1.774 0.000) 2.615 5.459 ( -2.007 -3.977 -0.000) 4.455 5.721 ( 1.268 1.544 0.000) 1.998 5.971 ( -0.740 0.173 0.000) 0.760 6.038 ( -3.072 -2.025 0.000) 3.680 6.115 ( 0.863 0.322 -0.000) 0.921 6.272 ( 0.228 -0.126 -0.000) 0.260 6.279 ( 0.096 0.042 -0.000) 0.105 6.885 ( -0.020 1.001 0.000) 1.001 6.957 ( -1.315 -1.574 -0.000) 2.052 7.112 ( 3.088 2.512 -0.000) 3.981 7.234 ( 0.604 -0.396 -0.000) 0.723 8.287 ( -0.983 -1.443 -0.000) 1.746 8.325 ( -0.420 -0.357 0.000) 0.551 8.358 ( -1.509 -0.258 0.000) 1.531 8.750 ( 1.624 0.792 -0.000) 1.807 9.842 ( 0.251 0.174 -0.000) 0.306 9.868 ( -0.083 -0.201 -0.000) 0.217 9.955 ( -0.183 0.136 0.000) 0.228 9.971 ( -0.195 -0.203 -0.000) 0.282 10.138 ( 0.123 0.556 0.000) 0.570 10.167 ( -0.386 -0.190 0.000) 0.431 10.203 ( -0.325 -0.635 -0.000) 0.714 10.254 ( 0.091 -0.096 -0.000) 0.132 15.530 ( 0.641 0.390 -0.000) 0.751 15.605 ( 0.937 -0.468 -0.000) 1.047 15.623 ( 1.220 -0.264 -0.000) 1.249 15.692 ( -1.080 0.272 0.000) 1.114 15.752 ( -3.761 0.497 0.000) 3.793 15.984 ( 0.044 4.806 0.000) 4.806 16.003 ( -3.208 -1.431 0.000) 3.513 16.182 ( -0.280 1.401 0.000) 1.429 16.444 ( -0.760 -4.664 -0.000) 4.726 16.515 ( 1.361 -2.071 -0.000) 2.478 16.548 ( 1.140 -1.708 -0.000) 2.053 16.652 ( -7.833 0.107 0.000) 7.833 16.678 ( -12.351 -15.885 -0.000) 20.122 16.707 ( -2.031 -0.641 0.000) 2.129 17.644 ( 16.538 10.375 -0.000) 19.523 17.821 ( 9.746 9.420 -0.000) 13.554 18.356 ( 0.358 1.140 0.000) 1.195 18.511 ( -1.520 -2.635 -0.000) 3.042 18.557 ( 3.550 2.571 -0.000) 4.383 18.627 ( 2.554 -1.156 -0.000) 2.804 18.831 ( -3.612 0.067 0.000) 3.613 19.308 ( 2.953 1.745 -0.000) 3.430 34.115 ( 0.922 0.799 -0.000) 1.220 34.116 ( -0.006 0.197 0.000) 0.197 34.137 ( -0.139 -0.302 -0.000) 0.333 34.195 ( -0.394 -0.721 -0.000) 0.821 42.534 ( 0.013 0.035 0.000) 0.037 49.211 ( 25.773 10.922 -0.000) 27.991 ======================= Grid point 78 (25/40) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 2.683 4.543 5.986) 7.980 0.544 ( 6.343 -3.272 1.142) 7.228 0.634 ( 3.222 -3.553 -0.260) 4.803 0.740 ( 5.065 -0.965 -3.036) 5.983 0.810 ( -2.512 -4.127 1.509) 5.062 0.878 ( -3.560 6.334 -5.485) 9.103 1.003 ( -5.213 -1.017 -0.632) 5.348 1.089 ( 2.963 0.908 -3.951) 5.021 1.156 ( 2.575 -3.418 -1.088) 4.416 1.238 ( -0.508 1.076 -0.307) 1.229 1.363 ( -1.363 -3.404 3.047) 4.768 1.376 ( 0.279 -2.701 -0.631) 2.787 1.393 ( 2.354 2.499 -8.608) 9.267 1.482 ( 1.948 -0.984 1.190) 2.485 1.616 ( -2.303 1.300 2.070) 3.359 1.695 ( 2.276 -0.352 12.975) 13.178 1.801 ( -1.037 0.442 0.594) 1.274 1.852 ( -4.344 -0.873 2.499) 5.087 2.058 ( 0.373 1.037 1.139) 1.585 2.187 ( -1.907 -2.109 0.109) 2.845 2.294 ( 6.067 0.725 -1.638) 6.326 2.466 ( 6.208 -0.148 -4.193) 7.493 2.548 ( 4.651 3.235 0.936) 5.743 2.628 ( 4.333 4.502 -2.897) 6.887 2.931 ( -1.272 -0.049 11.739) 11.808 3.037 ( 0.240 1.064 4.190) 4.330 3.098 ( -0.163 -0.440 0.708) 0.849 3.125 ( -0.183 0.484 3.603) 3.640 3.559 ( -0.929 1.190 -3.886) 4.169 3.715 ( 2.660 2.971 3.070) 5.032 3.797 ( 0.582 -4.959 -0.209) 4.998 3.834 ( 0.993 -5.483 1.761) 5.844 4.067 ( -6.833 -0.415 -0.221) 6.849 4.311 ( -0.145 0.884 -6.129) 6.194 4.382 ( -0.810 -0.449 -13.009) 13.042 4.542 ( 5.184 2.163 -10.841) 12.210 4.710 ( -0.895 0.498 3.925) 4.056 4.770 ( -1.689 1.213 1.792) 2.745 5.108 ( 0.114 0.558 0.453) 0.728 5.146 ( -0.274 -0.838 0.129) 0.891 5.173 ( 0.831 -0.418 0.953) 1.332 5.181 ( -0.211 0.055 0.225) 0.314 5.207 ( -0.194 0.186 -0.821) 0.864 5.240 ( -1.063 2.395 0.722) 2.718 5.368 ( -2.509 0.657 8.730) 9.107 5.461 ( -1.194 -4.825 9.179) 10.439 5.752 ( 1.791 1.382 0.806) 2.402 5.966 ( -2.370 -0.569 -1.739) 2.995 6.006 ( -2.991 -0.418 0.057) 3.020 6.115 ( 1.218 0.256 -0.698) 1.427 6.273 ( 0.291 -0.228 0.341) 0.503 6.281 ( 0.021 0.011 0.253) 0.254 6.906 ( -0.401 1.149 0.721) 1.415 6.940 ( -0.846 -1.351 0.607) 1.706 7.137 ( 3.032 2.036 -1.300) 3.877 7.206 ( 1.192 -0.832 -2.729) 3.093 8.269 ( -0.766 -1.192 0.263) 1.442 8.316 ( -0.642 -0.424 -0.489) 0.912 8.355 ( -2.090 0.072 -0.073) 2.092 8.712 ( 2.913 0.445 -6.358) 7.008 9.857 ( 0.172 0.217 1.577) 1.601 9.872 ( -0.101 -0.236 0.997) 1.029 9.955 ( -0.278 0.226 -0.411) 0.545 9.964 ( -0.234 -0.245 -0.501) 0.605 10.149 ( -0.116 0.678 0.174) 0.710 10.163 ( -0.310 -0.193 -0.076) 0.373 10.195 ( -0.430 -0.661 0.234) 0.823 10.248 ( 0.281 -0.116 -0.535) 0.616 15.541 ( 1.055 0.311 0.935) 1.444 15.616 ( 1.334 0.300 1.893) 2.335 15.650 ( 1.592 -1.758 3.290) 4.056 15.727 ( -4.183 0.526 -2.552) 4.928 15.784 ( -3.389 1.086 11.703) 12.232 16.005 ( -3.577 3.070 -0.675) 4.762 16.071 ( -4.720 3.102 0.629) 5.683 16.171 ( -2.174 -0.971 -3.282) 4.055 16.372 ( 0.497 -5.177 3.452) 6.242 16.449 ( -4.930 -8.688 -0.230) 9.992 16.536 ( 1.337 -0.340 2.293) 2.677 16.554 ( -1.555 -2.210 2.805) 3.895 16.661 ( -6.150 0.542 0.311) 6.182 16.696 ( -2.543 -0.618 -0.165) 2.623 17.748 ( 16.563 5.115 -1.011) 17.364 17.912 ( 9.285 6.425 -4.399) 12.118 18.389 ( -0.706 0.763 2.544) 2.748 18.475 ( 0.535 -0.028 -1.647) 1.732 18.558 ( 3.874 -2.071 -1.992) 4.824 18.639 ( 3.695 0.577 3.573) 5.172 18.818 ( -4.964 0.493 -2.428) 5.548 19.242 ( 4.304 1.081 -12.113) 12.900 34.119 ( -0.101 0.322 -0.101) 0.352 34.125 ( 0.874 0.636 -0.202) 1.099 34.133 ( 0.007 -0.237 0.204) 0.313 34.178 ( -0.127 -0.856 -0.702) 1.114 43.069 ( -10.301 1.552 73.430) 74.165 49.186 ( 38.857 7.902 -23.408) 46.046 ======================= Grid point 79 (26/40) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 1.415 -0.000 1.629) 2.157 0.607 ( 0.353 0.000 7.555) 7.563 0.643 ( 5.802 -0.000 5.067) 7.703 0.686 ( 10.306 -0.000 -3.251) 10.806 0.798 ( 0.710 0.000 3.322) 3.397 0.844 ( -7.225 0.000 -6.421) 9.665 0.940 ( -0.110 -0.000 -4.223) 4.225 1.037 ( -0.285 -0.000 -4.902) 4.911 1.057 ( 1.713 -0.000 -7.544) 7.736 1.263 ( -0.241 -0.000 -11.285) 11.288 1.306 ( 0.887 0.000 5.398) 5.471 1.375 ( -0.880 0.000 2.933) 3.063 1.385 ( -1.671 0.000 3.112) 3.532 1.487 ( 3.545 -0.000 0.513) 3.582 1.648 ( -1.251 0.000 1.187) 1.724 1.735 ( -1.753 -0.000 -4.446) 4.779 1.886 ( -0.701 0.000 9.937) 9.962 1.908 ( -4.085 0.000 4.389) 5.996 2.085 ( 0.622 0.000 1.259) 1.405 2.169 ( -0.188 -0.000 -0.704) 0.729 2.305 ( 7.169 -0.000 2.872) 7.723 2.398 ( 3.507 -0.000 -4.523) 5.723 2.577 ( 3.177 -0.000 -0.629) 3.238 2.603 ( 2.768 -0.000 -4.565) 5.339 3.086 ( 0.557 0.000 3.606) 3.648 3.106 ( -0.178 0.000 0.823) 0.842 3.114 ( -0.704 0.000 11.039) 11.061 3.257 ( -4.065 0.000 14.427) 14.989 3.493 ( -1.922 -0.000 -7.254) 7.504 3.740 ( -1.016 0.000 -0.423) 1.101 3.776 ( 1.710 -0.000 0.827) 1.899 3.851 ( 4.829 -0.000 6.153) 7.822 4.073 ( -6.458 0.000 1.181) 6.565 4.159 ( 2.353 -0.000 -17.676) 17.832 4.206 ( -0.345 -0.000 -8.274) 8.281 4.416 ( 2.957 -0.000 -9.839) 10.274 4.772 ( -0.667 0.000 3.711) 3.770 4.807 ( -0.389 0.000 1.878) 1.918 5.124 ( 0.299 0.000 0.872) 0.922 5.140 ( -0.435 0.000 0.279) 0.516 5.175 ( -0.282 0.000 -0.204) 0.349 5.193 ( -0.310 -0.000 -1.305) 1.341 5.197 ( 0.497 0.000 2.022) 2.082 5.260 ( -0.894 0.000 -0.466) 1.008 5.477 ( -3.476 0.000 6.753) 7.595 5.562 ( 1.493 0.000 8.498) 8.628 5.780 ( 0.778 0.000 2.861) 2.965 5.927 ( -3.420 0.000 -2.694) 4.354 6.021 ( -2.078 0.000 1.538) 2.586 6.104 ( 1.315 -0.000 -1.185) 1.770 6.276 ( 0.248 0.000 0.430) 0.496 6.284 ( -0.199 0.000 0.098) 0.222 6.934 ( -1.649 0.000 1.057) 1.959 6.935 ( 0.664 0.000 1.106) 1.290 7.130 ( 2.151 -0.000 -2.058) 2.977 7.149 ( 1.521 -0.000 -3.783) 4.077 8.266 ( -0.354 0.000 0.711) 0.794 8.302 ( -0.564 -0.000 -0.898) 1.060 8.361 ( -2.614 0.000 0.841) 2.746 8.609 ( 4.182 -0.000 -8.241) 9.241 9.885 ( -0.048 0.000 2.021) 2.021 9.888 ( -0.061 0.000 1.513) 1.514 9.950 ( -0.237 -0.000 -0.749) 0.786 9.951 ( -0.191 -0.000 -0.979) 0.997 10.156 ( -0.847 0.000 0.015) 0.847 10.162 ( 0.516 -0.000 0.150) 0.538 10.194 ( -0.596 0.000 0.500) 0.778 10.237 ( 0.482 -0.000 -0.892) 1.014 15.563 ( 1.661 -0.000 1.869) 2.500 15.645 ( -0.669 -0.000 -1.687) 1.815 15.672 ( 1.656 0.000 4.118) 4.438 15.712 ( -1.117 0.000 1.654) 1.996 15.951 ( -2.428 0.000 5.189) 5.729 15.996 ( -2.767 -0.000 -6.602) 7.159 16.121 ( -8.209 0.000 5.633) 9.956 16.123 ( -8.659 0.000 5.133) 10.066 16.384 ( 2.699 -0.000 2.259) 3.519 16.421 ( -0.558 0.000 3.208) 3.256 16.567 ( -1.755 0.000 2.276) 2.874 16.600 ( 1.393 0.000 4.699) 4.901 16.673 ( -4.694 0.000 1.094) 4.820 16.689 ( -1.742 0.000 -0.016) 1.742 17.768 ( 15.587 -0.000 -1.245) 15.636 17.866 ( 5.970 -0.000 -8.960) 10.767 18.425 ( -2.728 0.000 1.231) 2.993 18.472 ( 2.947 -0.000 -1.352) 3.242 18.512 ( 2.437 -0.000 1.932) 3.110 18.699 ( 4.165 -0.000 3.858) 5.677 18.779 ( -5.100 0.000 -3.770) 6.342 19.040 ( 5.038 -0.000 -16.730) 17.472 34.121 ( -0.266 0.000 -0.150) 0.305 34.125 ( 0.091 -0.000 -0.093) 0.130 34.136 ( 0.539 -0.000 0.073) 0.544 34.159 ( 0.267 -0.000 -0.862) 0.902 44.396 ( -32.999 0.000 108.573) 113.477 48.771 ( 50.404 -0.000 -46.863) 68.824 ======================= Grid point 84 (27/40) ======================= q-point: ( 0.57 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 4.488 4.488 5.579) 8.451 0.662 ( 1.653 1.653 -5.617) 6.084 0.701 ( -0.123 -0.123 -3.193) 3.198 0.756 ( 0.275 0.275 -1.169) 1.232 0.766 ( -1.986 -1.986 -2.297) 3.628 0.849 ( -0.014 -0.014 3.238) 3.238 0.938 ( -5.230 -5.230 5.028) 8.943 1.121 ( 1.938 1.938 -5.946) 6.548 1.195 ( -1.482 -1.482 -3.916) 4.442 1.220 ( 0.371 0.371 -0.594) 0.793 1.387 ( 4.108 4.108 -11.120) 12.546 1.409 ( -4.997 -4.997 3.100) 7.717 1.410 ( -2.331 -2.331 1.460) 3.605 1.498 ( 1.688 1.688 1.023) 2.597 1.563 ( -0.005 -0.005 1.764) 1.764 1.716 ( 0.516 0.516 13.153) 13.173 1.789 ( -0.798 -0.798 5.282) 5.401 1.819 ( -3.028 -3.028 -2.340) 4.881 2.051 ( 0.966 0.966 1.026) 1.709 2.188 ( -2.766 -2.766 0.575) 3.954 2.354 ( 4.586 4.586 -2.303) 6.883 2.528 ( 3.624 3.624 -3.071) 5.975 2.533 ( 5.987 5.987 -1.175) 8.548 2.631 ( 4.513 4.513 -2.636) 6.905 2.922 ( -0.578 -0.578 11.232) 11.262 3.031 ( 1.089 1.089 3.474) 3.800 3.101 ( -0.345 -0.345 0.483) 0.686 3.119 ( 0.174 0.174 3.025) 3.035 3.539 ( 0.905 0.905 -4.394) 4.577 3.712 ( 2.805 2.805 3.487) 5.282 3.854 ( -1.600 -1.600 1.129) 2.529 3.916 ( -5.168 -5.168 -1.207) 7.408 3.973 ( -4.267 -4.267 1.580) 6.238 4.314 ( 0.691 0.691 -5.179) 5.271 4.372 ( -0.815 -0.815 -12.162) 12.216 4.565 ( 3.976 3.976 -12.299) 13.523 4.703 ( 0.714 0.714 3.226) 3.380 4.740 ( -0.057 -0.057 2.532) 2.533 5.103 ( 0.158 0.158 0.450) 0.502 5.153 ( -0.400 -0.400 0.193) 0.597 5.170 ( -0.327 -0.327 -0.441) 0.639 5.201 ( 0.402 0.402 0.730) 0.925 5.202 ( 0.347 0.347 1.124) 1.226 5.205 ( 0.126 0.126 -0.632) 0.657 5.342 ( -0.960 -0.960 9.610) 9.706 5.490 ( -3.592 -3.592 9.775) 11.016 5.755 ( 1.925 1.925 1.382) 3.053 5.951 ( -1.906 -1.906 -2.634) 3.769 5.987 ( -1.462 -1.462 0.222) 2.079 6.122 ( 0.762 0.762 -0.763) 1.321 6.277 ( -0.032 -0.032 0.349) 0.352 6.281 ( -0.022 -0.022 0.167) 0.170 6.893 ( 0.347 0.347 0.805) 0.943 6.945 ( -0.876 -0.876 0.603) 1.377 7.144 ( 2.592 2.592 -1.467) 3.948 7.221 ( 0.135 0.135 -2.630) 2.637 8.273 ( -1.206 -1.206 0.309) 1.733 8.319 ( -0.524 -0.524 0.037) 0.742 8.334 ( -1.008 -1.008 -0.605) 1.549 8.730 ( 1.546 1.546 -5.665) 6.073 9.856 ( 0.221 0.221 1.372) 1.407 9.874 ( -0.166 -0.166 1.055) 1.080 9.951 ( -0.027 -0.027 -0.386) 0.387 9.964 ( -0.248 -0.248 -0.489) 0.602 10.142 ( 0.195 0.195 0.202) 0.341 10.162 ( -0.151 -0.151 -0.085) 0.230 10.198 ( -0.632 -0.632 0.213) 0.918 10.251 ( 0.036 0.036 -0.445) 0.448 15.547 ( 0.944 0.944 0.964) 1.646 15.629 ( 0.384 0.384 2.021) 2.092 15.679 ( -0.620 -0.620 -2.243) 2.408 15.713 ( -0.787 -0.787 1.842) 2.152 15.720 ( -0.177 -0.177 11.415) 11.418 15.956 ( -0.075 -0.075 -1.170) 1.175 16.012 ( -2.922 -2.922 3.862) 5.656 16.160 ( -0.187 -0.187 -4.287) 4.295 16.435 ( -3.484 -3.484 3.271) 5.915 16.477 ( -6.788 -6.788 -0.816) 9.635 16.556 ( -1.387 -1.387 0.325) 1.989 16.570 ( 0.065 0.065 0.270) 0.285 16.578 ( -3.613 -3.613 3.690) 6.302 16.683 ( -1.657 -1.657 0.459) 2.388 17.829 ( 10.318 10.318 -1.213) 14.642 17.933 ( 9.591 9.591 -5.084) 14.485 18.377 ( 0.024 0.024 2.463) 2.464 18.478 ( -0.464 -0.464 -1.868) 1.980 18.615 ( 2.735 2.735 -0.765) 3.943 18.672 ( 2.237 2.237 2.597) 4.093 18.762 ( -2.835 -2.835 -2.726) 4.849 19.265 ( 2.712 2.712 -11.567) 12.187 34.116 ( 0.099 0.099 -0.162) 0.214 34.127 ( 0.773 0.773 -0.233) 1.117 34.135 ( -0.150 -0.150 0.188) 0.283 34.184 ( -0.569 -0.569 -0.517) 0.956 42.987 ( -2.441 -2.441 63.096) 63.191 49.425 ( 25.504 25.504 -21.736) 42.111 ======================= Grid point 86 (28/40) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 3.800 3.379 1.459) 5.290 0.618 ( 1.688 -0.398 2.599) 3.125 0.694 ( -1.987 1.462 -1.445) 2.859 0.739 ( 1.242 1.314 0.678) 1.931 0.765 ( 1.824 1.194 0.787) 2.317 0.855 ( 2.815 -0.604 0.500) 2.922 0.930 ( -3.969 -3.473 0.174) 5.276 1.048 ( 2.075 0.668 -6.019) 6.402 1.104 ( -0.324 -2.730 -5.256) 5.932 1.225 ( -0.715 2.290 -2.428) 3.413 1.287 ( 1.948 3.441 -7.853) 8.793 1.387 ( -2.013 -3.614 2.130) 4.653 1.399 ( -2.228 -3.757 4.076) 5.974 1.525 ( 2.246 1.008 -0.841) 2.602 1.602 ( -2.002 1.761 0.881) 2.808 1.717 ( -3.294 -3.666 -5.020) 7.035 1.852 ( -3.088 -0.185 5.252) 6.095 1.898 ( 1.084 0.050 10.701) 10.756 2.084 ( 0.835 1.251 1.284) 1.978 2.166 ( -1.905 -1.868 0.930) 2.826 2.393 ( 5.891 2.024 1.462) 6.398 2.465 ( 3.649 -0.446 -8.497) 9.258 2.587 ( 3.377 4.232 -1.971) 5.762 2.634 ( 3.738 2.559 -5.197) 6.894 3.088 ( 0.539 0.600 2.022) 2.177 3.100 ( -1.084 -0.488 9.057) 9.135 3.108 ( -0.689 -0.636 7.448) 7.507 3.218 ( 0.798 2.080 9.359) 9.620 3.468 ( -0.243 0.934 -7.935) 7.993 3.759 ( -1.357 -3.480 -0.439) 3.761 3.799 ( -0.717 -2.782 0.316) 2.891 3.898 ( 0.592 0.920 5.339) 5.450 3.987 ( -4.377 -1.295 3.129) 5.534 4.166 ( 0.559 1.049 -15.855) 15.899 4.216 ( -0.193 -1.099 -7.432) 7.515 4.444 ( 3.276 2.319 -11.347) 12.036 4.771 ( 1.339 0.779 4.137) 4.418 4.793 ( 0.155 1.489 2.962) 3.319 5.118 ( -0.016 0.582 0.846) 1.027 5.147 ( -0.134 -1.145 0.530) 1.269 5.164 ( -0.817 0.183 -0.174) 0.855 5.190 ( -0.046 0.040 -1.445) 1.447 5.213 ( 1.220 -0.284 1.710) 2.120 5.237 ( -0.472 1.383 0.757) 1.646 5.440 ( -2.767 -1.355 6.960) 7.611 5.595 ( -1.046 -2.970 10.788) 11.238 5.794 ( 1.078 -0.281 1.869) 2.176 5.876 ( -3.515 -0.403 -3.637) 5.074 5.996 ( -1.222 -0.187 1.743) 2.137 6.117 ( 1.062 0.576 -1.298) 1.773 6.279 ( -0.046 -0.169 0.212) 0.275 6.282 ( -0.218 -0.142 0.065) 0.268 6.913 ( -0.585 0.215 1.341) 1.479 6.948 ( 0.285 -0.304 1.072) 1.150 7.143 ( 1.810 1.485 -2.771) 3.628 7.172 ( 0.636 -0.334 -4.007) 4.071 8.267 ( -0.539 -0.714 0.981) 1.328 8.303 ( -0.212 -1.003 -0.484) 1.134 8.325 ( -2.085 0.071 0.138) 2.091 8.652 ( 2.487 0.950 -7.889) 8.327 9.883 ( 0.095 0.237 1.848) 1.865 9.890 ( -0.039 -0.246 1.691) 1.709 9.944 ( -0.126 0.155 -0.750) 0.776 9.951 ( -0.223 -0.244 -0.848) 0.910 10.145 ( -0.528 -0.067 0.106) 0.543 10.164 ( 0.293 0.413 0.172) 0.535 10.192 ( -0.605 -0.709 0.398) 1.013 10.243 ( 0.202 -0.028 -0.802) 0.827 15.585 ( 2.055 0.975 2.470) 3.358 15.630 ( -0.694 0.043 -3.188) 3.263 15.679 ( 0.865 1.206 3.418) 3.726 15.736 ( 1.185 -1.899 3.715) 4.337 15.907 ( -4.070 0.018 12.460) 13.108 15.935 ( -1.458 1.405 -3.620) 4.148 16.026 ( -6.384 -3.291 5.022) 8.764 16.056 ( -5.542 -3.555 -2.996) 7.234 16.427 ( -1.063 -2.268 2.905) 3.836 16.441 ( 0.648 -2.774 4.184) 5.062 16.547 ( -1.402 0.015 0.241) 1.422 16.606 ( -1.355 0.406 1.609) 2.142 16.611 ( -0.678 1.003 4.619) 4.775 16.680 ( -0.979 -1.118 2.177) 2.636 17.915 ( 9.787 4.878 -1.749) 11.074 17.927 ( 7.723 5.407 -12.213) 15.429 18.401 ( -2.439 -1.606 1.710) 3.384 18.476 ( 2.163 2.707 -0.222) 3.472 18.588 ( 2.696 -3.219 -0.945) 4.304 18.700 ( -5.174 0.219 -3.217) 6.097 18.757 ( 5.603 2.778 3.148) 7.001 19.091 ( 3.323 1.445 -16.985) 17.368 34.115 ( -0.119 0.231 -0.313) 0.407 34.126 ( -0.247 -0.307 -0.152) 0.422 34.140 ( 0.626 0.568 -0.154) 0.859 34.167 ( -0.151 -0.617 -0.706) 0.950 44.069 ( -14.140 -2.454 94.771) 95.852 49.348 ( 43.850 20.054 -37.912) 61.338 ======================= Grid point 87 (29/40) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.576 -0.000 -6.857) 7.325 0.661 ( -0.700 0.000 0.332) 0.774 0.700 ( -1.449 0.000 1.173) 1.864 0.787 ( -0.474 0.000 0.937) 1.050 0.800 ( -2.194 0.000 -1.333) 2.567 0.851 ( 9.055 -0.000 -1.573) 9.191 0.900 ( 3.953 -0.000 2.849) 4.873 1.005 ( 3.083 -0.000 -2.042) 3.698 1.034 ( 0.728 0.000 4.765) 4.820 1.112 ( 1.863 -0.000 -11.942) 12.087 1.323 ( -3.286 0.000 1.107) 3.468 1.387 ( -3.804 0.000 3.246) 5.001 1.402 ( -2.680 0.000 0.844) 2.810 1.493 ( 0.716 -0.000 -5.201) 5.250 1.604 ( -4.172 0.000 -4.171) 5.899 1.628 ( -3.361 0.000 0.042) 3.362 1.943 ( -1.382 0.000 7.809) 7.930 1.998 ( 2.303 0.000 4.124) 4.723 2.110 ( 0.835 -0.000 0.669) 1.071 2.158 ( -0.439 0.000 -0.255) 0.508 2.308 ( -0.982 -0.000 -12.631) 12.669 2.441 ( 4.487 -0.000 2.223) 5.007 2.563 ( 0.814 -0.000 -5.769) 5.826 2.603 ( 3.870 -0.000 -1.023) 4.003 3.107 ( -0.091 0.000 0.758) 0.763 3.112 ( -0.239 0.000 0.395) 0.462 3.316 ( 2.441 0.000 14.637) 14.839 3.351 ( -0.866 -0.000 -9.632) 9.671 3.406 ( -3.540 0.000 15.339) 15.743 3.718 ( -1.854 0.000 -0.032) 1.854 3.765 ( -2.252 0.000 -1.482) 2.696 3.957 ( -0.060 -0.000 -13.347) 13.347 3.959 ( -4.454 0.000 -5.726) 7.254 4.027 ( 6.671 -0.000 6.290) 9.169 4.168 ( -0.207 0.000 3.358) 3.364 4.321 ( 2.528 -0.000 -9.220) 9.560 4.824 ( 1.588 0.000 2.558) 3.011 4.841 ( 1.180 0.000 1.769) 2.127 5.138 ( 0.129 0.000 0.614) 0.627 5.142 ( -0.086 0.000 0.474) 0.481 5.168 ( -0.834 0.000 0.521) 0.983 5.169 ( -0.371 -0.000 -1.419) 1.467 5.239 ( 1.174 0.000 2.205) 2.498 5.251 ( 0.489 -0.000 -0.236) 0.543 5.501 ( -3.161 0.000 3.493) 4.711 5.660 ( 2.538 -0.000 1.650) 3.028 5.836 ( -1.828 0.000 5.954) 6.228 5.838 ( -3.593 0.000 -2.844) 4.582 6.021 ( -1.406 0.000 1.912) 2.373 6.102 ( 1.118 -0.000 -1.583) 1.938 6.278 ( -0.351 0.000 -0.293) 0.457 6.281 ( -0.267 0.000 0.180) 0.322 6.932 ( -0.792 0.000 1.044) 1.310 6.965 ( 0.936 0.000 1.455) 1.730 7.113 ( 0.485 -0.000 -3.499) 3.532 7.114 ( 0.588 -0.000 -3.048) 3.104 8.280 ( 0.119 0.000 1.540) 1.545 8.287 ( -0.123 -0.000 -0.601) 0.613 8.335 ( -3.103 0.000 1.420) 3.413 8.553 ( 2.689 -0.000 -7.104) 7.596 9.910 ( 0.137 0.000 1.598) 1.604 9.911 ( 0.093 0.000 1.548) 1.550 9.933 ( -0.181 -0.000 -1.016) 1.032 9.937 ( -0.089 -0.000 -0.756) 0.761 10.146 ( -0.657 0.000 0.056) 0.659 10.172 ( 0.448 -0.000 0.270) 0.523 10.192 ( -0.759 0.000 0.611) 0.974 10.230 ( 0.298 -0.000 -0.967) 1.012 15.590 ( -0.736 -0.000 -2.711) 2.810 15.636 ( 3.308 -0.000 3.436) 4.769 15.740 ( 0.890 0.000 1.518) 1.760 15.743 ( 0.064 -0.000 -0.974) 0.976 15.910 ( -0.905 0.000 0.309) 0.957 15.931 ( -0.677 0.000 0.127) 0.689 16.094 ( -7.646 0.000 7.036) 10.391 16.127 ( -8.053 0.000 11.225) 13.815 16.453 ( 2.090 -0.000 1.577) 2.618 16.462 ( 1.304 -0.000 1.725) 2.162 16.563 ( -2.821 0.000 1.737) 3.313 16.630 ( -1.282 0.000 2.272) 2.609 16.702 ( 1.066 0.000 2.900) 3.090 16.703 ( 0.919 0.000 4.944) 5.028 17.753 ( 3.306 -0.000 -17.656) 17.963 17.927 ( 10.302 -0.000 -1.852) 10.467 18.394 ( -1.486 0.000 -0.610) 1.606 18.494 ( 2.399 -0.000 -1.001) 2.600 18.582 ( -0.708 0.000 4.941) 4.991 18.657 ( -4.047 0.000 -3.811) 5.559 18.823 ( 5.881 -0.000 3.302) 6.745 18.870 ( 2.608 -0.000 -15.583) 15.800 34.113 ( -0.361 0.000 -0.347) 0.501 34.120 ( -0.589 0.000 -0.073) 0.593 34.142 ( 0.497 -0.000 -0.336) 0.600 34.151 ( 0.073 -0.000 -0.683) 0.686 45.400 ( -24.868 0.000 97.771) 100.884 48.876 ( 66.460 -0.000 -57.003) 87.557 ======================= Grid point 93 (30/40) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 3.181 3.181 -4.784) 6.567 0.653 ( -0.033 -0.033 0.831) 0.833 0.683 ( -0.197 -0.197 2.377) 2.393 0.718 ( 1.564 1.564 -8.267) 8.558 0.813 ( -2.223 -2.223 1.312) 3.406 0.916 ( 1.574 1.574 3.090) 3.809 0.951 ( 5.350 5.350 5.466) 9.334 1.027 ( 1.137 1.137 0.542) 1.696 1.041 ( -0.266 -0.266 -3.757) 3.776 1.190 ( 1.544 1.544 -7.758) 8.059 1.225 ( 0.424 0.424 0.847) 1.038 1.364 ( -3.401 -3.401 0.416) 4.827 1.386 ( -4.554 -4.554 0.887) 6.501 1.501 ( -0.374 -0.374 -5.632) 5.657 1.575 ( -0.834 -0.834 -1.665) 2.041 1.603 ( -2.802 -2.802 -3.589) 5.346 1.929 ( -0.356 -0.356 9.520) 9.533 2.018 ( 1.103 1.103 4.470) 4.735 2.112 ( 1.061 1.061 0.578) 1.609 2.156 ( -1.483 -1.483 0.850) 2.264 2.306 ( -0.650 -0.650 -15.814) 15.841 2.475 ( 1.949 1.949 1.678) 3.227 2.565 ( 0.817 0.817 -7.863) 7.948 2.633 ( 3.392 3.392 -0.693) 4.847 3.108 ( -0.159 -0.159 0.364) 0.427 3.108 ( -0.095 -0.095 0.793) 0.804 3.328 ( -1.434 -1.434 19.235) 19.342 3.344 ( 0.091 0.091 -9.195) 9.195 3.385 ( 2.829 2.829 10.181) 10.939 3.717 ( -2.414 -2.414 -1.196) 3.618 3.742 ( -3.673 -3.673 -0.758) 5.249 3.919 ( -0.598 -0.598 -7.858) 7.903 3.950 ( -2.655 -2.655 -5.132) 6.359 4.083 ( 5.271 5.271 2.626) 7.903 4.169 ( -0.258 -0.258 2.841) 2.864 4.339 ( 2.030 2.030 -9.275) 9.709 4.841 ( 1.291 1.291 2.239) 2.889 4.844 ( 1.150 1.150 2.843) 3.275 5.132 ( 0.280 0.280 1.001) 1.076 5.150 ( -0.066 -0.066 -0.400) 0.411 5.157 ( -0.893 -0.893 1.308) 1.819 5.167 ( -0.163 -0.163 -1.647) 1.663 5.249 ( 0.896 0.896 1.072) 1.660 5.255 ( 0.679 0.679 1.711) 1.961 5.478 ( -2.000 -2.000 3.328) 4.368 5.699 ( -0.081 -0.081 4.472) 4.473 5.785 ( -0.909 -0.909 -3.543) 3.769 5.828 ( -2.292 -2.292 4.079) 5.210 6.009 ( -0.557 -0.557 1.966) 2.118 6.110 ( 0.798 0.798 -1.646) 1.995 6.276 ( -0.229 -0.229 -0.205) 0.383 6.278 ( -0.343 -0.343 -0.118) 0.500 6.925 ( -0.293 -0.293 1.339) 1.402 6.973 ( 0.517 0.517 1.487) 1.657 7.116 ( 0.375 0.375 -3.335) 3.376 7.118 ( 0.090 0.090 -4.282) 4.284 8.282 ( -0.052 -0.052 1.745) 1.747 8.294 ( -0.538 -0.538 -0.479) 0.900 8.304 ( -1.180 -1.180 0.710) 1.813 8.572 ( 1.257 1.257 -7.248) 7.463 9.909 ( 0.192 0.192 1.665) 1.687 9.915 ( -0.080 -0.080 1.843) 1.846 9.930 ( 0.021 0.021 -1.157) 1.157 9.937 ( -0.121 -0.121 -0.739) 0.759 10.140 ( -0.308 -0.308 0.096) 0.447 10.173 ( 0.366 0.366 0.345) 0.622 10.189 ( -0.630 -0.630 0.466) 1.006 10.232 ( 0.076 0.076 -0.960) 0.966 15.584 ( -0.091 -0.091 -2.553) 2.556 15.668 ( 2.507 2.507 3.977) 5.328 15.728 ( 0.726 0.726 -0.218) 1.050 15.755 ( -0.049 -0.049 -2.023) 2.024 15.915 ( -0.566 -0.566 3.375) 3.469 15.927 ( -0.969 -0.969 0.548) 1.476 16.037 ( -4.854 -4.854 7.321) 10.036 16.055 ( -4.692 -4.692 12.366) 14.034 16.464 ( 0.664 0.664 1.971) 2.184 16.490 ( -0.421 -0.421 2.475) 2.546 16.528 ( -0.550 -0.550 -0.171) 0.796 16.620 ( -1.022 -1.022 3.898) 4.157 16.695 ( 1.949 1.949 5.136) 5.829 16.725 ( -0.002 -0.002 4.412) 4.412 17.778 ( 3.193 3.193 -20.695) 21.182 17.999 ( 5.244 5.244 -1.006) 7.485 18.385 ( -0.767 -0.767 -0.036) 1.085 18.512 ( 1.333 1.333 0.673) 2.001 18.601 ( -1.022 -1.022 -0.059) 1.447 18.602 ( -1.930 -1.930 -1.714) 3.223 18.873 ( 4.265 4.265 2.631) 6.580 18.890 ( 1.341 1.341 -16.449) 16.558 34.108 ( -0.009 -0.009 -0.474) 0.474 34.117 ( -0.570 -0.570 -0.226) 0.837 34.144 ( 0.441 0.441 -0.453) 0.771 34.154 ( -0.231 -0.231 -0.685) 0.759 45.214 ( -9.309 -9.309 94.441) 95.354 49.412 ( 40.916 40.916 -42.521) 71.807 ======================= Grid point 94 (31/40) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 5.962 -0.000 -12.611) 13.949 0.551 ( -2.220 -0.000 -12.392) 12.589 0.712 ( 1.144 -0.000 0.630) 1.306 0.736 ( 0.463 -0.000 -1.020) 1.120 0.769 ( -1.844 0.000 2.609) 3.195 0.963 ( 3.471 -0.000 -1.444) 3.759 0.973 ( 1.304 -0.000 -9.233) 9.325 1.058 ( 0.881 -0.000 -4.292) 4.382 1.067 ( 7.840 -0.000 8.300) 11.418 1.167 ( 1.059 0.000 11.159) 11.209 1.256 ( -3.278 0.000 -1.547) 3.625 1.335 ( -4.571 0.000 -0.661) 4.619 1.338 ( -6.069 0.000 0.476) 6.088 1.383 ( -2.332 -0.000 -6.137) 6.565 1.544 ( -0.707 -0.000 -0.943) 1.178 1.565 ( -3.256 0.000 -0.769) 3.346 2.006 ( -2.505 -0.000 -8.504) 8.865 2.057 ( 1.562 -0.000 0.314) 1.594 2.116 ( 1.562 -0.000 -2.693) 3.113 2.122 ( 0.652 -0.000 -0.632) 0.908 2.162 ( -1.207 0.000 4.585) 4.741 2.449 ( -1.086 -0.000 -7.842) 7.916 2.497 ( 0.701 -0.000 -0.846) 1.099 2.657 ( 3.845 -0.000 -0.189) 3.849 3.110 ( -0.078 -0.000 -0.197) 0.212 3.110 ( -0.121 0.000 0.017) 0.123 3.214 ( -0.167 -0.000 -9.144) 9.146 3.541 ( 3.934 0.000 8.981) 9.805 3.608 ( -1.384 0.000 20.730) 20.776 3.681 ( -2.017 0.000 -1.130) 2.312 3.705 ( -3.978 0.000 0.452) 4.003 3.797 ( 0.888 -0.000 -10.128) 10.167 3.817 ( -2.488 -0.000 -6.717) 7.163 4.194 ( 5.900 -0.000 1.401) 6.064 4.251 ( -0.139 0.000 7.720) 7.722 4.258 ( 1.419 -0.000 -0.957) 1.712 4.871 ( 1.499 -0.000 0.539) 1.593 4.875 ( 1.162 -0.000 0.264) 1.191 5.136 ( 0.074 -0.000 -1.790) 1.791 5.144 ( 0.057 0.000 0.227) 0.234 5.158 ( -0.276 0.000 0.987) 1.024 5.166 ( -1.115 0.000 1.236) 1.665 5.271 ( 2.363 -0.000 0.133) 2.366 5.285 ( 0.982 0.000 1.863) 2.106 5.467 ( -3.391 0.000 -2.549) 4.243 5.697 ( 3.843 -0.000 -2.037) 4.349 5.755 ( -2.103 0.000 -2.503) 3.269 5.877 ( -4.366 0.000 6.195) 7.579 6.032 ( -0.673 0.000 1.791) 1.913 6.093 ( 0.874 -0.000 -1.710) 1.920 6.268 ( -0.232 -0.000 -0.478) 0.532 6.272 ( -0.700 0.000 -0.268) 0.750 6.939 ( 0.057 0.000 0.847) 0.849 6.999 ( 0.821 0.000 1.526) 1.732 7.067 ( -0.449 -0.000 -3.085) 3.117 7.070 ( -0.701 -0.000 -3.019) 3.100 8.281 ( 0.057 -0.000 -0.281) 0.287 8.300 ( -1.645 0.000 0.936) 1.893 8.318 ( -1.169 0.000 2.287) 2.569 8.496 ( 1.162 -0.000 -4.904) 5.040 9.911 ( 0.069 -0.000 -1.360) 1.362 9.923 ( 0.391 -0.000 -0.747) 0.843 9.938 ( -0.032 0.000 1.534) 1.535 9.938 ( -0.035 0.000 1.443) 1.443 10.140 ( -0.332 0.000 0.116) 0.352 10.182 ( 0.282 -0.000 0.333) 0.436 10.189 ( -0.731 0.000 0.533) 0.904 10.220 ( 0.116 -0.000 -0.935) 0.942 15.554 ( -0.099 -0.000 -1.827) 1.830 15.676 ( 0.236 -0.000 -3.926) 3.933 15.682 ( -0.710 -0.000 -4.797) 4.849 15.803 ( 3.408 0.000 7.673) 8.396 15.967 ( 1.789 0.000 4.480) 4.824 16.006 ( 2.430 0.000 7.361) 7.751 16.095 ( -5.976 0.000 7.382) 9.497 16.165 ( -5.823 0.000 8.566) 10.358 16.475 ( 0.913 -0.000 -1.246) 1.544 16.502 ( 1.717 -0.000 1.013) 1.993 16.543 ( -3.327 0.000 2.076) 3.922 16.679 ( 0.718 0.000 4.796) 4.849 16.782 ( 2.194 0.000 4.250) 4.783 16.783 ( 1.991 0.000 3.673) 4.178 17.478 ( -0.438 -0.000 -24.482) 24.486 18.036 ( 8.015 -0.000 -0.539) 8.033 18.377 ( 0.931 -0.000 -0.877) 1.279 18.507 ( 1.282 -0.000 -1.599) 2.050 18.572 ( -1.039 -0.000 -2.645) 2.842 18.608 ( -4.934 0.000 4.150) 6.447 18.699 ( 0.098 -0.000 -11.582) 11.582 18.940 ( 4.257 -0.000 2.467) 4.920 34.103 ( -0.295 -0.000 -0.445) 0.534 34.107 ( -0.844 0.000 -0.207) 0.869 34.141 ( 0.193 -0.000 -0.541) 0.575 34.142 ( -0.008 -0.000 -0.610) 0.610 46.356 ( -13.179 0.000 80.256) 81.331 49.175 ( 78.283 -0.000 -49.226) 92.474 ======================= Grid point 101 (32/40) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.000 -0.000 -15.068) 15.068 0.334 ( -0.000 -0.000 -15.068) 15.068 0.698 ( -0.000 -0.000 -7.576) 7.576 0.698 ( -0.000 -0.000 -7.576) 7.576 0.755 ( -0.000 -0.000 -23.976) 23.976 0.839 ( 0.000 0.000 8.070) 8.070 0.975 ( 0.000 0.000 1.435) 1.435 0.975 ( 0.000 0.000 1.435) 1.435 1.221 ( -0.000 -0.000 -4.232) 4.232 1.269 ( 0.000 0.000 2.682) 2.682 1.274 ( -0.000 -0.000 -2.297) 2.297 1.283 ( 0.000 0.000 3.822) 3.822 1.283 ( 0.000 0.000 3.822) 3.822 1.387 ( 0.000 0.000 12.643) 12.643 1.532 ( -0.000 -0.000 -0.591) 0.591 1.532 ( -0.000 -0.000 -0.591) 0.591 1.790 ( -0.000 -0.000 -13.702) 13.702 2.051 ( -0.000 -0.000 -2.661) 2.661 2.108 ( -0.000 -0.000 -1.977) 1.977 2.108 ( -0.000 -0.000 -1.977) 1.977 2.293 ( 0.000 0.000 11.051) 11.051 2.328 ( -0.000 -0.000 -6.548) 6.548 2.481 ( -0.000 -0.000 -2.274) 2.274 2.685 ( -0.000 -0.000 -0.203) 0.203 3.095 ( -0.000 -0.000 -7.886) 7.886 3.105 ( -0.000 -0.000 -0.601) 0.601 3.105 ( -0.000 -0.000 -0.601) 0.601 3.650 ( -0.000 -0.000 -1.101) 1.101 3.650 ( -0.000 -0.000 -1.101) 1.101 3.699 ( 0.000 0.000 7.695) 7.695 3.703 ( -0.000 -0.000 -5.636) 5.636 3.703 ( -0.000 -0.000 -5.636) 5.636 3.933 ( 0.000 0.000 24.761) 24.761 4.183 ( -0.000 -0.000 -4.982) 4.982 4.356 ( 0.000 0.000 7.325) 7.325 4.356 ( 0.000 0.000 7.325) 7.325 4.875 ( -0.000 -0.000 -1.401) 1.401 4.875 ( -0.000 -0.000 -1.401) 1.401 5.112 ( -0.000 -0.000 -1.520) 1.520 5.148 ( 0.000 0.000 0.334) 0.334 5.171 ( 0.000 0.000 0.916) 0.916 5.171 ( 0.000 0.000 0.916) 0.916 5.313 ( 0.000 0.000 1.201) 1.201 5.313 ( 0.000 0.000 1.201) 1.201 5.325 ( -0.000 -0.000 -11.879) 11.879 5.719 ( -0.000 -0.000 -0.953) 0.953 5.719 ( -0.000 -0.000 -0.953) 0.953 5.891 ( 0.000 0.000 3.075) 3.075 6.049 ( 0.000 0.000 1.332) 1.332 6.079 ( -0.000 -0.000 -1.459) 1.459 6.260 ( -0.000 -0.000 -0.476) 0.476 6.260 ( -0.000 -0.000 -0.476) 0.476 6.954 ( 0.000 0.000 0.807) 0.807 7.021 ( -0.000 -0.000 -2.512) 2.512 7.021 ( -0.000 -0.000 -2.512) 2.512 7.026 ( 0.000 0.000 1.278) 1.278 8.279 ( -0.000 -0.000 -0.102) 0.102 8.279 ( -0.000 -0.000 -0.102) 0.102 8.346 ( 0.000 0.000 2.005) 2.005 8.455 ( -0.000 -0.000 -2.337) 2.337 9.893 ( -0.000 -0.000 -1.219) 1.219 9.917 ( -0.000 -0.000 -0.585) 0.585 9.957 ( 0.000 0.000 1.146) 1.146 9.957 ( 0.000 0.000 1.146) 1.146 10.139 ( 0.000 0.000 0.117) 0.117 10.188 ( 0.000 0.000 0.302) 0.302 10.188 ( 0.000 0.000 0.302) 0.302 10.208 ( -0.000 -0.000 -0.748) 0.748 15.533 ( -0.000 -0.000 -1.175) 1.175 15.619 ( -0.000 -0.000 -3.526) 3.526 15.619 ( -0.000 -0.000 -3.526) 3.526 15.980 ( 0.000 0.000 12.547) 12.547 16.036 ( 0.000 0.000 2.626) 2.626 16.146 ( 0.000 0.000 6.818) 6.818 16.146 ( 0.000 0.000 6.818) 6.818 16.215 ( 0.000 0.000 6.795) 6.795 16.458 ( -0.000 -0.000 -1.956) 1.956 16.533 ( 0.000 0.000 1.178) 1.178 16.533 ( 0.000 0.000 1.178) 1.178 16.754 ( 0.000 0.000 4.315) 4.315 16.856 ( 0.000 0.000 3.385) 3.385 16.856 ( 0.000 0.000 3.385) 3.385 17.107 ( -0.000 -0.000 -26.687) 26.687 18.144 ( 0.000 0.000 4.154) 4.154 18.395 ( -0.000 -0.000 -0.653) 0.653 18.471 ( -0.000 -0.000 -4.196) 4.196 18.556 ( -0.000 -0.000 -0.496) 0.496 18.556 ( -0.000 -0.000 -0.496) 0.496 18.573 ( -0.000 -0.000 -5.820) 5.820 19.000 ( 0.000 0.000 1.755) 1.755 34.094 ( -0.000 -0.000 -0.369) 0.369 34.094 ( -0.000 -0.000 -0.369) 0.369 34.135 ( -0.000 -0.000 -0.484) 0.484 34.135 ( -0.000 -0.000 -0.484) 0.484 47.207 ( 0.000 0.000 56.662) 56.662 49.531 ( -0.000 -0.000 -17.446) 17.446 ======================= Grid point 121 (33/40) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 2.885 -0.000 -0.000) 2.885 0.483 ( 8.810 -0.000 -0.000) 8.810 0.608 ( 1.742 -0.000 -0.000) 1.742 0.737 ( 3.737 -0.000 -0.000) 3.737 0.787 ( -3.521 0.000 0.000) 3.521 0.994 ( -9.829 0.000 0.000) 9.829 1.019 ( 1.640 -0.000 -0.000) 1.640 1.091 ( 5.856 -0.000 -0.000) 5.856 1.130 ( 1.358 -0.000 -0.000) 1.358 1.253 ( -0.700 0.000 0.000) 0.700 1.317 ( -3.081 0.000 0.000) 3.081 1.321 ( -1.644 0.000 0.000) 1.644 1.470 ( 6.588 -0.000 -0.000) 6.588 1.527 ( 3.402 -0.000 -0.000) 3.402 1.577 ( 3.255 -0.000 -0.000) 3.255 1.589 ( -2.888 0.000 0.000) 2.888 1.808 ( -4.741 0.000 0.000) 4.741 1.826 ( -0.872 0.000 0.000) 0.872 2.057 ( 0.561 -0.000 -0.000) 0.561 2.170 ( -2.288 0.000 0.000) 2.288 2.316 ( 6.194 -0.000 -0.000) 6.194 2.515 ( 7.680 -0.000 -0.000) 7.680 2.537 ( 5.918 -0.000 -0.000) 5.918 2.700 ( 5.056 -0.000 -0.000) 5.056 2.840 ( -0.451 0.000 0.000) 0.451 3.007 ( 0.601 -0.000 -0.000) 0.601 3.089 ( -0.157 0.000 0.000) 0.157 3.106 ( -0.032 0.000 0.000) 0.032 3.591 ( 0.130 -0.000 -0.000) 0.130 3.739 ( 2.884 -0.000 -0.000) 2.884 3.747 ( 2.767 -0.000 -0.000) 2.767 3.776 ( -1.430 0.000 0.000) 1.430 4.065 ( -7.086 0.000 0.000) 7.086 4.371 ( -1.022 0.000 0.000) 1.022 4.473 ( -1.891 0.000 0.000) 1.891 4.656 ( 5.674 -0.000 -0.000) 5.674 4.665 ( -0.690 0.000 0.000) 0.690 4.764 ( -2.465 0.000 0.000) 2.465 5.112 ( 0.483 -0.000 -0.000) 0.483 5.136 ( -0.865 0.000 0.000) 0.865 5.155 ( 2.033 -0.000 -0.000) 2.033 5.184 ( -0.637 0.000 0.000) 0.637 5.215 ( -0.274 0.000 0.000) 0.274 5.260 ( -1.931 0.000 0.000) 1.931 5.315 ( -2.220 0.000 0.000) 2.220 5.338 ( -1.844 0.000 0.000) 1.844 5.764 ( 2.194 -0.000 -0.000) 2.194 5.976 ( -1.356 0.000 0.000) 1.356 5.995 ( -4.863 0.000 0.000) 4.863 6.121 ( 1.354 -0.000 -0.000) 1.354 6.269 ( 0.414 -0.000 -0.000) 0.414 6.280 ( 0.143 -0.000 -0.000) 0.143 6.916 ( -1.888 0.000 0.000) 1.888 6.919 ( 0.610 -0.000 -0.000) 0.610 7.163 ( 3.208 -0.000 -0.000) 3.208 7.218 ( 1.281 -0.000 -0.000) 1.281 8.257 ( -0.699 0.000 0.000) 0.699 8.318 ( -0.889 0.000 0.000) 0.889 8.356 ( -2.110 0.000 0.000) 2.110 8.764 ( 2.241 -0.000 -0.000) 2.241 9.846 ( 0.501 -0.000 -0.000) 0.501 9.863 ( -0.209 0.000 0.000) 0.209 9.960 ( -0.384 0.000 0.000) 0.384 9.965 ( -0.233 0.000 0.000) 0.233 10.155 ( -0.882 0.000 0.000) 0.882 10.160 ( 0.439 -0.000 -0.000) 0.439 10.188 ( -0.543 0.000 0.000) 0.543 10.252 ( 0.270 -0.000 -0.000) 0.270 15.535 ( 1.004 -0.000 -0.000) 1.004 15.601 ( 1.766 -0.000 -0.000) 1.766 15.616 ( 0.972 -0.000 -0.000) 0.972 15.699 ( -1.131 0.000 0.000) 1.131 15.757 ( -5.005 0.000 0.000) 5.005 15.995 ( -8.184 0.000 0.000) 8.184 16.200 ( -4.612 0.000 0.000) 4.612 16.206 ( 2.868 -0.000 -0.000) 2.868 16.287 ( -0.674 0.000 0.000) 0.674 16.295 ( -7.241 0.000 0.000) 7.241 16.508 ( 2.089 -0.000 -0.000) 2.089 16.540 ( 0.180 -0.000 -0.000) 0.180 16.666 ( -6.023 0.000 0.000) 6.023 16.692 ( -3.034 0.000 0.000) 3.034 17.792 ( 16.643 -0.000 -0.000) 16.643 17.994 ( 10.120 -0.000 -0.000) 10.120 18.374 ( -1.387 0.000 0.000) 1.387 18.496 ( 3.015 -0.000 -0.000) 3.015 18.561 ( 0.575 -0.000 -0.000) 0.575 18.609 ( 6.673 -0.000 -0.000) 6.673 18.839 ( -5.239 0.000 0.000) 5.239 19.340 ( 3.981 -0.000 -0.000) 3.981 34.124 ( -0.090 0.000 0.000) 0.090 34.127 ( -0.133 0.000 0.000) 0.133 34.135 ( 1.203 -0.000 -0.000) 1.203 34.176 ( -0.305 0.000 0.000) 0.305 42.535 ( 0.011 -0.000 -0.000) 0.011 49.399 ( 40.532 -0.000 -0.000) 40.532 ======================= Grid point 128 (34/40) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 4.402 3.846 -0.000) 5.846 0.656 ( 0.285 -4.147 -0.000) 4.156 0.656 ( 8.003 -5.960 -0.000) 9.978 0.748 ( -3.614 -1.855 0.000) 4.062 0.785 ( 0.508 -1.228 -0.000) 1.329 0.862 ( -8.004 -0.989 0.000) 8.065 0.890 ( -5.204 8.463 0.000) 9.935 1.159 ( 1.474 -1.166 -0.000) 1.880 1.201 ( 0.774 -3.788 -0.000) 3.866 1.220 ( -2.855 0.311 0.000) 2.871 1.306 ( -1.841 -3.221 -0.000) 3.710 1.344 ( -0.932 -3.837 -0.000) 3.948 1.532 ( -3.354 0.541 0.000) 3.398 1.537 ( 4.949 2.984 -0.000) 5.779 1.564 ( 4.809 3.399 -0.000) 5.889 1.621 ( 2.095 0.020 -0.000) 2.095 1.742 ( -2.462 0.595 0.000) 2.533 1.801 ( -3.291 -1.864 0.000) 3.782 2.060 ( 0.958 1.039 0.000) 1.413 2.147 ( -2.716 -1.973 0.000) 3.357 2.423 ( 7.705 1.825 -0.000) 7.919 2.600 ( 4.965 2.543 -0.000) 5.579 2.600 ( 4.958 1.793 -0.000) 5.272 2.740 ( 7.456 6.482 -0.000) 9.880 2.835 ( -0.312 -0.138 0.000) 0.341 3.014 ( 1.049 0.692 -0.000) 1.257 3.091 ( -0.164 -0.489 -0.000) 0.515 3.102 ( -0.404 0.120 0.000) 0.422 3.592 ( 1.031 1.263 0.000) 1.631 3.731 ( 2.841 3.390 0.000) 4.423 3.811 ( -0.842 -6.997 -0.000) 7.047 3.822 ( 1.084 -2.375 -0.000) 2.611 3.941 ( -9.843 -0.503 0.000) 9.856 4.366 ( 0.855 0.524 -0.000) 1.003 4.446 ( -2.635 -1.089 0.000) 2.851 4.672 ( 0.779 -0.767 -0.000) 1.093 4.715 ( 4.491 2.230 -0.000) 5.014 4.720 ( -2.300 0.808 0.000) 2.437 5.105 ( -0.090 0.632 0.000) 0.638 5.140 ( -0.485 -1.332 -0.000) 1.418 5.171 ( -0.906 0.010 0.000) 0.906 5.184 ( 1.370 -0.525 -0.000) 1.467 5.213 ( 0.133 0.201 0.000) 0.240 5.214 ( -0.948 1.861 0.000) 2.088 5.267 ( -1.461 0.781 0.000) 1.657 5.356 ( -2.949 -4.219 -0.000) 5.148 5.780 ( 2.557 2.285 -0.000) 3.429 5.947 ( -4.174 -2.598 0.000) 4.917 5.961 ( -0.726 -0.098 0.000) 0.733 6.136 ( 1.007 0.440 -0.000) 1.099 6.274 ( 0.254 -0.051 -0.000) 0.259 6.280 ( -0.056 0.024 0.000) 0.060 6.892 ( -0.657 0.257 0.000) 0.706 6.932 ( 0.160 -0.402 -0.000) 0.432 7.188 ( 2.637 1.966 -0.000) 3.289 7.238 ( 0.605 -0.376 -0.000) 0.712 8.254 ( -0.939 -0.956 -0.000) 1.340 8.311 ( -0.444 -0.501 -0.000) 0.669 8.329 ( -1.656 -0.312 0.000) 1.685 8.786 ( 1.588 0.742 -0.000) 1.753 9.850 ( 0.350 0.285 -0.000) 0.452 9.863 ( -0.113 -0.238 -0.000) 0.264 9.954 ( -0.235 0.079 0.000) 0.248 9.964 ( -0.255 -0.239 0.000) 0.350 10.143 ( -0.427 0.086 0.000) 0.435 10.162 ( 0.100 0.217 0.000) 0.239 10.186 ( -0.534 -0.701 -0.000) 0.881 10.255 ( 0.158 0.016 -0.000) 0.159 15.550 ( 1.291 0.451 -0.000) 1.368 15.616 ( 0.428 0.459 0.000) 0.628 15.640 ( 1.861 -0.645 -0.000) 1.970 15.678 ( -1.311 0.293 0.000) 1.344 15.709 ( -2.108 -0.221 0.000) 2.119 15.904 ( -5.781 -2.241 0.000) 6.200 16.055 ( -1.178 5.576 0.000) 5.699 16.217 ( 1.529 1.956 0.000) 2.483 16.320 ( -9.284 -11.498 -0.000) 14.778 16.331 ( -1.316 -5.456 -0.000) 5.613 16.519 ( -0.614 0.015 0.000) 0.614 16.547 ( 0.191 -0.607 -0.000) 0.637 16.590 ( -2.215 1.354 0.000) 2.596 16.660 ( -2.329 -1.102 0.000) 2.577 17.941 ( 9.159 4.415 -0.000) 10.168 18.095 ( 10.674 6.867 -0.000) 12.692 18.356 ( -1.310 -0.470 0.000) 1.391 18.500 ( 0.972 1.905 0.000) 2.138 18.621 ( 1.675 -3.829 -0.000) 4.179 18.697 ( 8.307 4.245 -0.000) 9.329 18.758 ( -5.853 -0.539 0.000) 5.878 19.381 ( 3.094 1.608 -0.000) 3.487 34.119 ( 0.007 0.230 0.000) 0.230 34.129 ( -0.235 -0.350 -0.000) 0.422 34.143 ( 1.014 0.885 -0.000) 1.346 34.178 ( -0.398 -0.685 -0.000) 0.792 42.535 ( 0.032 0.027 -0.000) 0.042 49.852 ( 32.527 14.242 -0.000) 35.508 ======================= Grid point 129 (35/40) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 3.075 0.000 5.583) 6.373 0.597 ( 4.207 -0.000 -0.501) 4.236 0.661 ( 4.619 -0.000 3.594) 5.852 0.742 ( -2.316 0.000 1.988) 3.052 0.781 ( 1.489 -0.000 0.888) 1.734 0.817 ( -7.723 0.000 -4.916) 9.154 0.961 ( -6.007 0.000 -1.146) 6.115 1.120 ( 1.545 -0.000 -4.008) 4.296 1.148 ( 1.001 -0.000 -3.124) 3.281 1.225 ( -2.858 0.000 2.204) 3.609 1.318 ( -0.683 0.000 1.294) 1.463 1.320 ( -0.294 0.000 3.476) 3.489 1.454 ( 1.525 -0.000 -9.427) 9.550 1.551 ( 5.077 -0.000 -1.063) 5.187 1.607 ( -0.265 0.000 1.249) 1.277 1.722 ( 1.609 0.000 12.649) 12.751 1.757 ( -3.638 0.000 -4.006) 5.412 1.784 ( -3.775 0.000 4.196) 5.644 2.077 ( 0.994 -0.000 1.175) 1.538 2.138 ( -2.451 0.000 0.793) 2.576 2.415 ( 7.975 -0.000 -1.975) 8.215 2.561 ( 6.351 -0.000 -5.445) 8.366 2.631 ( 3.421 -0.000 -0.038) 3.421 2.743 ( 6.211 -0.000 -5.959) 8.608 2.914 ( -0.877 0.000 10.535) 10.571 3.060 ( 1.501 0.000 3.692) 3.985 3.091 ( -0.255 0.000 0.650) 0.698 3.128 ( 0.128 0.000 4.632) 4.634 3.567 ( 0.656 -0.000 -4.751) 4.796 3.740 ( -0.895 -0.000 -1.517) 1.762 3.786 ( 1.041 -0.000 0.247) 1.070 3.821 ( 2.491 0.000 5.079) 5.657 3.947 ( -8.482 0.000 1.498) 8.613 4.314 ( -0.001 -0.000 -7.179) 7.179 4.357 ( -2.096 -0.000 -10.398) 10.607 4.626 ( 4.130 -0.000 -12.055) 12.742 4.709 ( 0.546 0.000 4.893) 4.923 4.756 ( -1.507 0.000 3.457) 3.772 5.118 ( 0.052 0.000 0.418) 0.421 5.126 ( -0.771 0.000 0.375) 0.857 5.169 ( -0.957 0.000 -0.256) 0.990 5.189 ( 1.367 -0.000 1.153) 1.788 5.208 ( 0.104 -0.000 -0.927) 0.933 5.241 ( -1.333 0.000 0.663) 1.489 5.350 ( -1.806 0.000 4.822) 5.149 5.391 ( -2.069 0.000 13.290) 13.450 5.795 ( 2.369 -0.000 -0.627) 2.450 5.909 ( -3.950 0.000 -2.139) 4.492 5.972 ( -1.385 0.000 1.410) 1.976 6.134 ( 1.117 -0.000 -0.650) 1.293 6.275 ( 0.223 -0.000 0.152) 0.270 6.281 ( -0.131 0.000 0.052) 0.141 6.900 ( -1.178 0.000 0.800) 1.424 6.934 ( 0.764 -0.000 0.650) 1.003 7.192 ( 2.262 -0.000 -1.850) 2.922 7.214 ( 0.884 -0.000 -2.660) 2.803 8.250 ( -0.652 0.000 0.527) 0.838 8.304 ( -0.471 0.000 -0.469) 0.664 8.326 ( -1.840 0.000 -0.166) 1.847 8.753 ( 2.085 -0.000 -5.354) 5.745 9.863 ( 0.275 0.000 1.328) 1.356 9.868 ( -0.089 0.000 1.021) 1.024 9.953 ( -0.325 0.000 -0.311) 0.450 9.958 ( -0.199 -0.000 -0.501) 0.539 10.144 ( -0.740 0.000 0.048) 0.742 10.166 ( 0.347 -0.000 0.118) 0.366 10.181 ( -0.562 0.000 0.201) 0.597 10.252 ( 0.230 -0.000 -0.481) 0.533 15.564 ( 1.720 -0.000 1.478) 2.268 15.647 ( 0.785 0.000 2.617) 2.732 15.649 ( 1.752 0.000 2.706) 3.224 15.684 ( -2.187 0.000 -2.403) 3.250 15.749 ( -2.465 0.000 9.493) 9.808 15.923 ( -6.715 0.000 4.570) 8.123 16.065 ( -3.300 -0.000 -7.701) 8.378 16.101 ( -4.351 -0.000 -7.726) 8.867 16.329 ( 0.051 0.000 7.125) 7.125 16.343 ( -0.649 0.000 6.265) 6.299 16.543 ( -0.069 0.000 0.116) 0.135 16.548 ( -1.568 0.000 3.804) 4.114 16.603 ( -1.538 0.000 0.374) 1.583 16.655 ( -2.226 0.000 0.561) 2.295 17.965 ( 8.777 -0.000 -0.911) 8.824 18.103 ( 10.267 -0.000 -6.469) 12.135 18.364 ( -1.976 0.000 1.644) 2.570 18.527 ( 2.280 -0.000 -1.015) 2.496 18.559 ( 1.597 -0.000 -1.306) 2.063 18.740 ( -6.145 0.000 -2.132) 6.504 18.745 ( 8.469 -0.000 2.013) 8.705 19.308 ( 3.446 -0.000 -11.649) 12.148 34.121 ( -0.105 -0.000 -0.175) 0.204 34.124 ( -0.228 0.000 -0.128) 0.261 34.150 ( 0.939 -0.000 -0.160) 0.953 34.168 ( -0.201 -0.000 -0.452) 0.495 42.963 ( -5.385 0.000 59.646) 59.888 49.845 ( 38.859 -0.000 -16.458) 42.201 ======================= Grid point 135 (36/40) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 3.321 3.321 3.891) 6.099 0.636 ( -1.624 -1.624 -0.568) 2.367 0.716 ( 0.534 0.534 -3.335) 3.419 0.722 ( -1.272 -1.272 2.068) 2.741 0.768 ( 0.333 0.333 0.055) 0.475 0.802 ( -3.220 -3.220 3.473) 5.727 0.854 ( -1.363 -1.363 3.609) 4.091 1.140 ( -0.069 -0.069 -4.367) 4.368 1.155 ( -1.059 -1.059 -3.924) 4.200 1.196 ( -1.865 -1.865 2.039) 3.334 1.316 ( -0.676 -0.676 2.592) 2.763 1.341 ( -1.387 -1.387 0.667) 2.072 1.453 ( 0.167 0.167 -5.814) 5.819 1.590 ( 3.239 3.239 -1.919) 4.967 1.604 ( 2.752 2.752 -1.476) 4.163 1.731 ( 0.345 0.345 11.047) 11.057 1.734 ( -2.593 -2.593 -3.493) 5.064 1.754 ( -1.528 -1.528 4.572) 5.057 2.082 ( 0.977 0.977 1.088) 1.758 2.123 ( -1.692 -1.692 1.125) 2.644 2.478 ( 3.503 3.503 -2.761) 5.671 2.618 ( 2.371 2.371 -5.798) 6.697 2.648 ( 2.470 2.470 -0.514) 3.531 2.790 ( 5.086 5.086 -7.214) 10.186 2.907 ( -0.354 -0.354 10.000) 10.013 3.070 ( 1.302 1.302 2.679) 3.251 3.091 ( -0.315 -0.315 0.537) 0.698 3.130 ( 0.779 0.779 6.155) 6.253 3.572 ( 1.234 1.234 -5.413) 5.687 3.756 ( -1.177 -1.177 -1.501) 2.242 3.782 ( -3.172 -3.172 -2.282) 5.033 3.832 ( 0.478 0.478 4.593) 4.642 3.881 ( -1.923 -1.923 4.920) 5.621 4.317 ( -0.217 -0.217 -7.195) 7.202 4.335 ( -1.372 -1.372 -9.703) 9.895 4.655 ( 2.164 2.164 -12.651) 13.016 4.722 ( 0.526 0.526 4.763) 4.821 4.735 ( -0.236 -0.236 4.551) 4.563 5.109 ( 0.222 0.222 0.504) 0.594 5.130 ( -0.991 -0.991 0.458) 1.474 5.159 ( -0.389 -0.389 -0.260) 0.609 5.209 ( 0.167 0.167 -0.940) 0.970 5.213 ( 0.385 0.385 1.247) 1.361 5.214 ( 0.397 0.397 0.957) 1.110 5.328 ( -0.143 -0.143 6.210) 6.214 5.387 ( -3.097 -3.097 12.030) 12.802 5.812 ( 1.751 1.751 -0.515) 2.529 5.878 ( -2.435 -2.435 -2.386) 4.189 5.962 ( -0.491 -0.491 1.191) 1.378 6.143 ( 0.614 0.614 -0.639) 1.078 6.277 ( 0.015 0.015 0.048) 0.053 6.279 ( -0.081 -0.081 0.015) 0.115 6.890 ( -0.387 -0.387 0.836) 0.999 6.941 ( 0.308 0.308 0.689) 0.814 7.204 ( 1.493 1.493 -2.167) 3.026 7.224 ( 0.095 0.095 -2.575) 2.578 8.246 ( -0.588 -0.588 0.660) 1.062 8.304 ( -0.419 -0.419 -0.243) 0.640 8.308 ( -0.707 -0.707 -0.420) 1.084 8.768 ( 0.994 0.994 -4.988) 5.182 9.863 ( 0.240 0.240 1.178) 1.226 9.869 ( -0.133 -0.133 1.090) 1.106 9.950 ( -0.090 -0.090 -0.291) 0.318 9.957 ( -0.178 -0.178 -0.479) 0.541 10.138 ( -0.328 -0.328 0.060) 0.468 10.166 ( 0.315 0.315 0.129) 0.463 10.180 ( -0.531 -0.531 0.171) 0.770 10.253 ( 0.085 0.085 -0.454) 0.470 15.581 ( 1.323 1.323 1.703) 2.530 15.643 ( 0.536 0.536 3.164) 3.253 15.667 ( -0.256 -0.256 -2.814) 2.837 15.681 ( -1.291 -1.291 3.574) 4.014 15.722 ( 0.319 0.319 7.583) 7.597 15.872 ( -3.436 -3.436 4.370) 6.535 16.004 ( 0.618 0.618 -6.071) 6.134 16.094 ( -4.340 -4.340 -8.516) 10.497 16.333 ( -1.107 -1.107 7.223) 7.391 16.356 ( -1.582 -1.582 6.073) 6.472 16.517 ( -1.850 -1.850 2.830) 3.855 16.543 ( -0.073 -0.073 -0.279) 0.297 16.601 ( 1.187 1.187 1.365) 2.164 16.639 ( -1.259 -1.259 1.076) 2.081 18.023 ( 3.609 3.609 -0.690) 5.150 18.183 ( 7.449 7.449 -7.448) 12.902 18.349 ( -1.214 -1.214 1.433) 2.236 18.515 ( 2.244 2.244 -0.538) 3.219 18.627 ( -1.029 -1.029 -0.821) 1.670 18.660 ( -3.992 -3.992 -2.019) 5.996 18.816 ( 5.770 5.770 1.270) 8.258 19.333 ( 1.807 1.807 -11.463) 11.744 34.118 ( 0.079 0.079 -0.229) 0.255 34.124 ( -0.281 -0.281 -0.176) 0.434 34.154 ( 0.699 0.699 -0.229) 1.015 34.170 ( -0.372 -0.372 -0.351) 0.632 42.924 ( -1.747 -1.747 54.428) 54.484 50.146 ( 21.321 21.321 -12.759) 32.741 ======================= Grid point 136 (37/40) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.289 0.000 3.006) 3.020 0.634 ( 0.554 0.000 1.876) 1.956 0.666 ( -0.700 -0.000 -3.851) 3.914 0.781 ( 1.626 -0.000 1.246) 2.048 0.786 ( 0.624 0.000 3.459) 3.515 0.831 ( -1.370 0.000 5.885) 6.042 0.905 ( -0.446 0.000 4.359) 4.382 1.074 ( 0.612 -0.000 -4.427) 4.469 1.076 ( -0.099 -0.000 -5.192) 5.193 1.226 ( -1.413 0.000 2.296) 2.696 1.317 ( -0.901 0.000 -0.412) 0.991 1.326 ( -0.937 -0.000 -3.117) 3.255 1.376 ( 1.069 -0.000 -4.751) 4.870 1.570 ( 2.265 -0.000 -3.943) 4.547 1.610 ( 0.121 -0.000 -1.912) 1.916 1.638 ( -2.443 -0.000 -6.046) 6.521 1.801 ( -2.840 0.000 7.258) 7.794 1.914 ( 0.744 0.000 11.438) 11.463 2.110 ( 0.880 0.000 1.308) 1.576 2.127 ( -1.293 0.000 1.317) 1.845 2.478 ( 3.298 -0.000 -0.247) 3.308 2.504 ( 1.692 -0.000 -12.355) 12.471 2.664 ( 2.754 -0.000 -0.304) 2.770 2.701 ( 2.730 -0.000 -9.582) 9.963 3.077 ( -0.907 0.000 14.421) 14.450 3.096 ( -0.029 0.000 1.582) 1.582 3.098 ( -0.285 0.000 0.797) 0.846 3.267 ( 2.717 0.000 10.134) 10.492 3.479 ( 0.597 -0.000 -9.059) 9.079 3.707 ( -0.967 -0.000 -1.282) 1.605 3.737 ( -4.229 0.000 -1.802) 4.597 3.924 ( -0.079 0.000 5.215) 5.216 3.928 ( -1.393 0.000 3.672) 3.928 4.189 ( 0.843 -0.000 -9.980) 10.015 4.199 ( -0.360 -0.000 -7.424) 7.433 4.497 ( 1.833 -0.000 -11.676) 11.819 4.795 ( 1.241 0.000 4.836) 4.992 4.805 ( -0.030 0.000 4.521) 4.521 5.127 ( -0.264 0.000 0.943) 0.979 5.127 ( -0.253 0.000 0.947) 0.980 5.153 ( -0.677 0.000 -0.231) 0.715 5.191 ( 0.093 -0.000 -1.709) 1.711 5.229 ( 1.234 0.000 1.832) 2.209 5.242 ( -0.330 0.000 1.368) 1.407 5.402 ( -1.388 0.000 5.535) 5.707 5.557 ( -1.194 0.000 13.387) 13.440 5.803 ( 0.807 -0.000 -1.728) 1.907 5.828 ( -2.489 0.000 -2.598) 3.598 5.979 ( -0.694 0.000 1.762) 1.894 6.135 ( 0.729 -0.000 -1.157) 1.368 6.277 ( -0.102 0.000 -0.052) 0.115 6.277 ( -0.180 0.000 -0.154) 0.237 6.903 ( -0.515 0.000 1.398) 1.489 6.957 ( 0.585 0.000 1.279) 1.407 7.174 ( 0.724 -0.000 -3.778) 3.846 7.176 ( 0.433 -0.000 -4.061) 4.084 8.257 ( -0.207 0.000 1.495) 1.509 8.293 ( -0.135 -0.000 -0.522) 0.539 8.301 ( -1.215 0.000 -0.293) 1.250 8.687 ( 1.303 -0.000 -7.558) 7.670 9.887 ( 0.082 0.000 1.795) 1.797 9.887 ( 0.028 0.000 1.728) 1.728 9.944 ( -0.148 -0.000 -0.500) 0.522 9.946 ( -0.111 -0.000 -0.930) 0.937 10.137 ( -0.413 0.000 0.099) 0.424 10.173 ( 0.203 -0.000 0.255) 0.326 10.178 ( -0.414 0.000 0.313) 0.519 10.245 ( 0.127 -0.000 -0.801) 0.810 15.622 ( -0.318 -0.000 -3.085) 3.102 15.630 ( 2.562 0.000 3.619) 4.434 15.719 ( 1.033 0.000 4.241) 4.365 15.720 ( 0.565 0.000 4.936) 4.968 15.856 ( -3.055 0.000 11.086) 11.500 15.912 ( -4.611 0.000 4.512) 6.451 15.932 ( -1.400 -0.000 -4.813) 5.012 15.948 ( -3.418 -0.000 -5.191) 6.215 16.422 ( 0.351 0.000 5.276) 5.287 16.423 ( 0.384 0.000 5.407) 5.420 16.535 ( -0.545 0.000 -0.695) 0.883 16.553 ( -2.777 0.000 4.027) 4.892 16.648 ( 1.212 0.000 4.097) 4.272 16.660 ( -0.385 0.000 3.294) 3.316 18.040 ( 3.700 -0.000 -0.493) 3.733 18.072 ( 6.030 -0.000 -16.371) 17.446 18.361 ( -1.357 0.000 1.691) 2.168 18.540 ( 1.916 -0.000 -1.087) 2.203 18.570 ( 0.947 -0.000 -0.246) 0.979 18.628 ( -4.825 0.000 -1.699) 5.116 18.879 ( 5.939 -0.000 1.750) 6.191 19.141 ( 1.844 -0.000 -17.368) 17.466 34.115 ( -0.115 -0.000 -0.413) 0.429 34.117 ( -0.281 0.000 -0.366) 0.462 34.156 ( 0.452 -0.000 -0.455) 0.642 34.160 ( -0.078 -0.000 -0.552) 0.557 43.893 ( -6.741 0.000 85.761) 86.026 50.087 ( 30.910 -0.000 -20.997) 37.367 ======================= Grid point 143 (38/40) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 -0.000 -0.247) 0.247 0.649 ( -0.000 -0.000 -0.247) 0.247 0.680 ( 0.000 0.000 2.215) 2.215 0.738 ( -0.000 -0.000 -4.875) 4.875 0.738 ( -0.000 -0.000 -4.875) 4.875 0.975 ( 0.000 0.000 11.735) 11.735 1.032 ( -0.000 -0.000 -2.094) 2.094 1.032 ( -0.000 -0.000 -2.094) 2.094 1.041 ( 0.000 0.000 11.285) 11.285 1.256 ( -0.000 -0.000 -12.357) 12.357 1.266 ( 0.000 0.000 2.771) 2.771 1.272 ( -0.000 -0.000 -3.533) 3.533 1.272 ( -0.000 -0.000 -3.533) 3.533 1.496 ( -0.000 -0.000 -8.266) 8.266 1.562 ( -0.000 -0.000 -2.501) 2.501 1.562 ( -0.000 -0.000 -2.501) 2.501 1.921 ( 0.000 0.000 11.128) 11.128 2.035 ( 0.000 0.000 5.057) 5.057 2.130 ( 0.000 0.000 0.475) 0.475 2.130 ( 0.000 0.000 0.475) 0.475 2.300 ( -0.000 -0.000 -17.034) 17.034 2.505 ( 0.000 0.000 0.659) 0.659 2.573 ( -0.000 -0.000 -10.602) 10.602 2.687 ( 0.000 0.000 0.054) 0.054 3.105 ( 0.000 0.000 0.565) 0.565 3.105 ( 0.000 0.000 0.565) 0.565 3.306 ( 0.000 0.000 19.441) 19.441 3.347 ( -0.000 -0.000 -10.143) 10.143 3.436 ( 0.000 0.000 10.580) 10.580 3.681 ( -0.000 -0.000 -1.204) 1.204 3.681 ( -0.000 -0.000 -1.204) 1.204 3.908 ( -0.000 -0.000 -6.055) 6.055 3.908 ( -0.000 -0.000 -6.055) 6.055 4.164 ( 0.000 0.000 3.508) 3.508 4.164 ( 0.000 0.000 3.508) 3.508 4.370 ( -0.000 -0.000 -8.837) 8.837 4.860 ( 0.000 0.000 2.904) 2.904 4.860 ( 0.000 0.000 2.904) 2.904 5.140 ( 0.000 0.000 1.212) 1.212 5.140 ( 0.000 0.000 1.212) 1.212 5.145 ( -0.000 -0.000 -0.147) 0.147 5.165 ( -0.000 -0.000 -2.107) 2.107 5.266 ( 0.000 0.000 2.013) 2.013 5.266 ( 0.000 0.000 2.013) 2.013 5.449 ( 0.000 0.000 2.309) 2.309 5.716 ( 0.000 0.000 10.298) 10.298 5.772 ( -0.000 -0.000 -2.709) 2.709 5.772 ( -0.000 -0.000 -2.709) 2.709 6.000 ( 0.000 0.000 1.988) 1.988 6.123 ( -0.000 -0.000 -1.505) 1.505 6.272 ( -0.000 -0.000 -0.348) 0.348 6.272 ( -0.000 -0.000 -0.348) 0.348 6.921 ( 0.000 0.000 1.536) 1.536 6.983 ( 0.000 0.000 1.646) 1.646 7.119 ( -0.000 -0.000 -4.334) 4.334 7.119 ( -0.000 -0.000 -4.334) 4.334 8.283 ( 0.000 0.000 2.243) 2.243 8.286 ( -0.000 -0.000 -0.391) 0.391 8.286 ( -0.000 -0.000 -0.391) 0.391 8.591 ( -0.000 -0.000 -7.332) 7.332 9.913 ( 0.000 0.000 1.881) 1.881 9.913 ( 0.000 0.000 1.881) 1.881 9.930 ( -0.000 -0.000 -1.262) 1.262 9.935 ( -0.000 -0.000 -0.623) 0.623 10.135 ( 0.000 0.000 0.141) 0.141 10.179 ( 0.000 0.000 0.348) 0.348 10.179 ( 0.000 0.000 0.348) 0.348 10.234 ( -0.000 -0.000 -0.973) 0.973 15.583 ( -0.000 -0.000 -2.456) 2.456 15.725 ( 0.000 0.000 6.416) 6.416 15.740 ( -0.000 -0.000 -3.402) 3.402 15.740 ( -0.000 -0.000 -3.402) 3.402 15.929 ( 0.000 0.000 6.173) 6.173 15.929 ( 0.000 0.000 6.173) 6.173 15.938 ( 0.000 0.000 4.278) 4.278 15.969 ( 0.000 0.000 10.227) 10.227 16.483 ( 0.000 0.000 2.988) 2.988 16.483 ( 0.000 0.000 2.988) 2.988 16.512 ( -0.000 -0.000 -1.697) 1.697 16.604 ( 0.000 0.000 5.759) 5.759 16.724 ( 0.000 0.000 5.493) 5.493 16.724 ( 0.000 0.000 5.493) 5.493 17.828 ( -0.000 -0.000 -23.869) 23.869 18.070 ( 0.000 0.000 1.024) 1.024 18.376 ( 0.000 0.000 1.675) 1.675 18.547 ( -0.000 -0.000 -1.812) 1.812 18.571 ( -0.000 -0.000 -0.469) 0.469 18.571 ( -0.000 -0.000 -0.469) 0.469 18.909 ( -0.000 -0.000 -17.216) 17.216 18.947 ( 0.000 0.000 1.810) 1.810 34.108 ( -0.000 -0.000 -0.533) 0.533 34.108 ( -0.000 -0.000 -0.533) 0.533 34.151 ( -0.000 -0.000 -0.622) 0.622 34.151 ( -0.000 -0.000 -0.622) 0.622 45.073 ( 0.000 0.000 91.179) 91.179 50.079 ( -0.000 -0.000 -19.512) 19.512 ======================= Grid point 180 (39/40) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.696 -0.000 -0.000) 4.696 0.626 ( -1.180 0.000 0.000) 1.180 0.678 ( -3.578 0.000 0.000) 3.578 0.716 ( 6.281 -0.000 -0.000) 6.281 0.762 ( -3.934 0.000 0.000) 3.934 0.775 ( -0.579 0.000 0.000) 0.579 0.835 ( -8.530 0.000 0.000) 8.530 1.149 ( -2.140 0.000 0.000) 2.140 1.164 ( 0.750 -0.000 -0.000) 0.750 1.185 ( -2.095 0.000 0.000) 2.095 1.306 ( 1.718 -0.000 -0.000) 1.718 1.316 ( 0.569 -0.000 -0.000) 0.569 1.478 ( -3.375 0.000 0.000) 3.375 1.635 ( 4.191 -0.000 -0.000) 4.191 1.645 ( 1.186 -0.000 -0.000) 1.186 1.649 ( 2.934 -0.000 -0.000) 2.934 1.718 ( -0.948 0.000 0.000) 0.948 1.741 ( -2.776 0.000 0.000) 2.776 2.081 ( 0.745 -0.000 -0.000) 0.745 2.100 ( -1.686 0.000 0.000) 1.686 2.531 ( 4.428 -0.000 -0.000) 4.428 2.666 ( 2.421 -0.000 -0.000) 2.421 2.678 ( 2.928 -0.000 -0.000) 2.928 2.830 ( -0.181 0.000 0.000) 0.181 2.910 ( 7.459 -0.000 -0.000) 7.459 3.040 ( 1.469 -0.000 -0.000) 1.469 3.084 ( -0.172 0.000 0.000) 0.172 3.092 ( -0.910 0.000 0.000) 0.910 3.623 ( 1.523 -0.000 -0.000) 1.523 3.747 ( -0.508 0.000 0.000) 0.508 3.805 ( -7.729 0.000 0.000) 7.729 3.805 ( 1.370 -0.000 -0.000) 1.370 3.807 ( 1.166 -0.000 -0.000) 1.166 4.375 ( 0.276 -0.000 -0.000) 0.276 4.396 ( -2.429 0.000 0.000) 2.429 4.678 ( 0.921 -0.000 -0.000) 0.921 4.697 ( -1.582 0.000 0.000) 1.582 4.787 ( 2.823 -0.000 -0.000) 2.823 5.113 ( -0.511 0.000 0.000) 0.511 5.113 ( -0.417 0.000 0.000) 0.417 5.159 ( -0.632 0.000 0.000) 0.632 5.197 ( 0.901 -0.000 -0.000) 0.901 5.217 ( 0.187 -0.000 -0.000) 0.187 5.218 ( -0.765 0.000 0.000) 0.765 5.235 ( -2.430 0.000 0.000) 2.430 5.301 ( -0.671 0.000 0.000) 0.671 5.836 ( 1.999 -0.000 -0.000) 1.999 5.872 ( -2.814 0.000 0.000) 2.814 5.951 ( -0.409 0.000 0.000) 0.409 6.152 ( 0.638 -0.000 -0.000) 0.638 6.277 ( 0.131 -0.000 -0.000) 0.131 6.279 ( -0.095 0.000 0.000) 0.095 6.881 ( -0.574 0.000 0.000) 0.574 6.938 ( 0.474 -0.000 -0.000) 0.474 7.234 ( 1.393 -0.000 -0.000) 1.393 7.241 ( 0.376 -0.000 -0.000) 0.376 8.237 ( -0.554 0.000 0.000) 0.554 8.302 ( -0.238 0.000 0.000) 0.238 8.307 ( -0.980 0.000 0.000) 0.980 8.810 ( 0.886 -0.000 -0.000) 0.886 9.858 ( 0.237 -0.000 -0.000) 0.237 9.860 ( -0.051 0.000 0.000) 0.051 9.951 ( -0.219 0.000 0.000) 0.219 9.959 ( -0.125 0.000 0.000) 0.125 10.135 ( -0.430 0.000 0.000) 0.430 10.169 ( 0.179 -0.000 -0.000) 0.179 10.173 ( -0.345 0.000 0.000) 0.345 10.257 ( 0.106 -0.000 -0.000) 0.106 15.578 ( 1.783 -0.000 -0.000) 1.783 15.624 ( -0.258 0.000 0.000) 0.258 15.637 ( -1.014 0.000 0.000) 1.014 15.680 ( 1.148 -0.000 -0.000) 1.148 15.691 ( -0.356 0.000 0.000) 0.356 15.813 ( -3.634 0.000 0.000) 3.634 16.094 ( -2.208 0.000 0.000) 2.208 16.111 ( -4.405 0.000 0.000) 4.405 16.265 ( 1.096 -0.000 -0.000) 1.096 16.274 ( -0.243 0.000 0.000) 0.243 16.485 ( -2.586 0.000 0.000) 2.586 16.545 ( 0.251 -0.000 -0.000) 0.251 16.601 ( 0.866 -0.000 -0.000) 0.866 16.621 ( -1.611 0.000 0.000) 1.611 18.052 ( 3.142 -0.000 -0.000) 3.142 18.297 ( 9.469 -0.000 -0.000) 9.469 18.330 ( -1.163 0.000 0.000) 1.163 18.560 ( 1.367 -0.000 -0.000) 1.367 18.578 ( 0.398 -0.000 -0.000) 0.398 18.660 ( -6.804 0.000 0.000) 6.804 18.853 ( 6.811 -0.000 -0.000) 6.811 19.429 ( 1.811 -0.000 -0.000) 1.811 34.122 ( -0.035 0.000 0.000) 0.035 34.122 ( -0.134 0.000 0.000) 0.134 34.162 ( 0.574 -0.000 -0.000) 0.574 34.168 ( -0.195 0.000 0.000) 0.195 42.535 ( 0.027 -0.000 -0.000) 0.027 50.376 ( 21.194 -0.000 -0.000) 21.194 ======================= Grid point 187 (40/40) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 0.000 0.041) 0.041 0.610 ( 0.000 0.000 0.041) 0.041 0.683 ( 0.000 0.000 7.339) 7.339 0.714 ( -0.000 -0.000 -2.893) 2.893 0.782 ( 0.000 0.000 1.697) 1.697 0.782 ( 0.000 0.000 1.697) 1.697 0.807 ( 0.000 0.000 5.205) 5.205 1.140 ( -0.000 -0.000 -3.968) 3.968 1.140 ( -0.000 -0.000 -3.968) 3.968 1.157 ( 0.000 0.000 3.774) 3.774 1.323 ( 0.000 0.000 0.075) 0.075 1.323 ( 0.000 0.000 0.075) 0.075 1.444 ( -0.000 -0.000 -1.673) 1.673 1.653 ( -0.000 -0.000 -2.935) 2.935 1.682 ( -0.000 -0.000 -4.180) 4.180 1.682 ( -0.000 -0.000 -4.180) 4.180 1.692 ( 0.000 0.000 3.600) 3.600 1.744 ( 0.000 0.000 11.791) 11.791 2.097 ( 0.000 0.000 1.306) 1.306 2.097 ( 0.000 0.000 1.306) 1.306 2.532 ( -0.000 -0.000 -3.176) 3.176 2.653 ( -0.000 -0.000 -6.741) 6.741 2.684 ( 0.000 0.000 0.126) 0.126 2.867 ( -0.000 -0.000 -10.013) 10.013 2.903 ( 0.000 0.000 9.556) 9.556 3.086 ( 0.000 0.000 0.537) 0.537 3.086 ( 0.000 0.000 0.537) 0.537 3.154 ( 0.000 0.000 9.505) 9.505 3.594 ( -0.000 -0.000 -5.835) 5.835 3.724 ( -0.000 -0.000 -1.979) 1.979 3.724 ( -0.000 -0.000 -1.979) 1.979 3.855 ( 0.000 0.000 4.677) 4.677 3.855 ( 0.000 0.000 4.677) 4.677 4.313 ( -0.000 -0.000 -7.979) 7.979 4.313 ( -0.000 -0.000 -7.979) 7.979 4.687 ( -0.000 -0.000 -13.231) 13.231 4.730 ( 0.000 0.000 5.302) 5.302 4.730 ( 0.000 0.000 5.302) 5.302 5.113 ( 0.000 0.000 0.574) 0.574 5.113 ( 0.000 0.000 0.574) 0.574 5.152 ( -0.000 -0.000 -0.240) 0.240 5.212 ( -0.000 -0.000 -1.011) 1.011 5.220 ( 0.000 0.000 1.023) 1.023 5.220 ( 0.000 0.000 1.023) 1.023 5.325 ( 0.000 0.000 3.913) 3.913 5.340 ( 0.000 0.000 14.901) 14.901 5.840 ( -0.000 -0.000 -1.595) 1.595 5.840 ( -0.000 -0.000 -1.595) 1.595 5.955 ( 0.000 0.000 1.001) 1.001 6.152 ( -0.000 -0.000 -0.576) 0.576 6.278 ( -0.000 -0.000 -0.060) 0.060 6.278 ( -0.000 -0.000 -0.060) 0.060 6.883 ( 0.000 0.000 0.858) 0.858 6.947 ( 0.000 0.000 0.751) 0.751 7.226 ( -0.000 -0.000 -2.539) 2.539 7.226 ( -0.000 -0.000 -2.539) 2.539 8.238 ( 0.000 0.000 0.863) 0.863 8.298 ( -0.000 -0.000 -0.351) 0.351 8.298 ( -0.000 -0.000 -0.351) 0.351 8.783 ( -0.000 -0.000 -4.730) 4.730 9.867 ( 0.000 0.000 1.105) 1.105 9.867 ( 0.000 0.000 1.105) 1.105 9.947 ( -0.000 -0.000 -0.241) 0.241 9.955 ( -0.000 -0.000 -0.484) 0.484 10.132 ( 0.000 0.000 0.061) 0.061 10.172 ( 0.000 0.000 0.144) 0.144 10.172 ( 0.000 0.000 0.144) 0.144 10.255 ( -0.000 -0.000 -0.447) 0.447 15.611 ( 0.000 0.000 2.040) 2.040 15.652 ( 0.000 0.000 4.236) 4.236 15.652 ( 0.000 0.000 4.236) 4.236 15.663 ( -0.000 -0.000 -3.022) 3.022 15.731 ( 0.000 0.000 5.442) 5.442 15.819 ( 0.000 0.000 3.838) 3.838 16.013 ( -0.000 -0.000 -7.122) 7.122 16.013 ( -0.000 -0.000 -7.122) 7.122 16.336 ( 0.000 0.000 6.920) 6.920 16.336 ( 0.000 0.000 6.920) 6.920 16.482 ( 0.000 0.000 2.489) 2.489 16.544 ( -0.000 -0.000 -0.583) 0.583 16.619 ( 0.000 0.000 1.651) 1.651 16.619 ( 0.000 0.000 1.651) 1.651 18.070 ( -0.000 -0.000 -0.424) 0.424 18.313 ( -0.000 -0.000 -9.779) 9.779 18.330 ( 0.000 0.000 1.187) 1.187 18.579 ( -0.000 -0.000 -0.166) 0.166 18.579 ( -0.000 -0.000 -0.166) 0.166 18.581 ( -0.000 -0.000 -0.639) 0.639 18.910 ( 0.000 0.000 0.773) 0.773 19.360 ( -0.000 -0.000 -11.417) 11.417 34.120 ( -0.000 -0.000 -0.259) 0.259 34.120 ( -0.000 -0.000 -0.259) 0.259 34.165 ( -0.000 -0.000 -0.293) 0.293 34.165 ( -0.000 -0.000 -0.293) 0.293 42.897 ( 0.000 0.000 50.841) 50.841 50.477 ( -0.000 -0.000 -7.955) 7.955 =================== 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 3/32928 10.0 0.247 0.247 0.292 0.000 0.000 -0.000 3/32928 20.0 0.137 0.137 0.211 0.000 0.000 -0.000 3/32928 30.0 0.108 0.108 0.217 0.000 0.000 -0.000 3/32928 40.0 0.092 0.092 0.223 0.000 0.000 -0.000 3/32928 50.0 0.081 0.081 0.220 0.000 0.000 -0.000 3/32928 60.0 0.072 0.072 0.211 0.000 0.000 -0.000 3/32928 70.0 0.065 0.065 0.201 0.000 0.000 -0.000 3/32928 80.0 0.060 0.060 0.191 0.000 0.000 -0.000 3/32928 90.0 0.056 0.056 0.182 0.000 0.000 -0.000 3/32928 100.0 0.053 0.053 0.175 0.000 0.000 -0.000 3/32928 110.0 0.051 0.051 0.169 0.000 0.000 -0.000 3/32928 120.0 0.050 0.050 0.164 0.000 0.000 -0.000 3/32928 130.0 0.049 0.049 0.160 0.000 0.000 -0.000 3/32928 140.0 0.048 0.048 0.157 0.000 0.000 -0.000 3/32928 150.0 0.048 0.048 0.155 0.000 0.000 -0.000 3/32928 160.0 0.047 0.047 0.153 0.000 0.000 -0.000 3/32928 170.0 0.047 0.047 0.151 0.000 0.000 -0.000 3/32928 180.0 0.047 0.047 0.149 0.000 0.000 -0.000 3/32928 190.0 0.047 0.047 0.148 0.000 0.000 -0.000 3/32928 200.0 0.047 0.047 0.147 0.000 0.000 -0.000 3/32928 210.0 0.047 0.047 0.146 0.000 0.000 -0.000 3/32928 220.0 0.047 0.047 0.145 0.000 0.000 -0.000 3/32928 230.0 0.047 0.047 0.144 0.000 0.000 -0.000 3/32928 240.0 0.046 0.046 0.143 0.000 0.000 -0.000 3/32928 250.0 0.046 0.046 0.142 0.000 0.000 -0.000 3/32928 260.0 0.046 0.046 0.141 0.000 0.000 -0.000 3/32928 270.0 0.046 0.046 0.141 0.000 0.000 -0.000 3/32928 280.0 0.045 0.045 0.140 0.000 0.000 -0.000 3/32928 290.0 0.045 0.045 0.139 0.000 0.000 -0.000 3/32928 300.0 0.045 0.045 0.139 0.000 0.000 -0.000 3/32928 310.0 0.045 0.045 0.139 0.000 0.000 -0.000 3/32928 320.0 0.044 0.044 0.139 0.000 0.000 -0.000 3/32928 330.0 0.044 0.044 0.138 0.000 0.000 -0.000 3/32928 340.0 0.044 0.044 0.138 0.000 0.000 -0.000 3/32928 350.0 0.043 0.043 0.138 0.000 0.000 -0.000 3/32928 360.0 0.043 0.043 0.138 0.000 0.000 -0.000 3/32928 370.0 0.043 0.043 0.138 0.000 0.000 -0.000 3/32928 380.0 0.043 0.043 0.138 0.000 0.000 -0.000 3/32928 390.0 0.042 0.042 0.138 0.000 0.000 -0.000 3/32928 400.0 0.042 0.042 0.138 0.000 0.000 -0.000 3/32928 410.0 0.042 0.042 0.138 0.000 0.000 -0.000 3/32928 420.0 0.042 0.042 0.138 0.000 0.000 -0.000 3/32928 430.0 0.041 0.041 0.138 0.000 0.000 -0.000 3/32928 440.0 0.041 0.041 0.138 0.000 0.000 -0.000 3/32928 450.0 0.041 0.041 0.138 0.000 0.000 -0.000 3/32928 460.0 0.041 0.041 0.138 0.000 0.000 -0.000 3/32928 470.0 0.040 0.040 0.138 0.000 0.000 -0.000 3/32928 480.0 0.040 0.040 0.138 0.000 0.000 -0.000 3/32928 490.0 0.040 0.040 0.138 0.000 0.000 -0.000 3/32928 500.0 0.040 0.040 0.137 0.000 0.000 -0.000 3/32928 510.0 0.039 0.039 0.137 0.000 0.000 -0.000 3/32928 520.0 0.039 0.039 0.137 0.000 0.000 -0.000 3/32928 530.0 0.039 0.039 0.137 0.000 0.000 -0.000 3/32928 540.0 0.039 0.039 0.137 0.000 0.000 -0.000 3/32928 550.0 0.038 0.038 0.136 0.000 0.000 -0.000 3/32928 560.0 0.038 0.038 0.136 0.000 0.000 -0.000 3/32928 570.0 0.038 0.038 0.136 0.000 0.000 -0.000 3/32928 580.0 0.038 0.038 0.135 0.000 0.000 -0.000 3/32928 590.0 0.037 0.037 0.135 0.000 0.000 -0.000 3/32928 600.0 0.037 0.037 0.135 0.000 0.000 -0.000 3/32928 610.0 0.037 0.037 0.134 0.000 0.000 -0.000 3/32928 620.0 0.037 0.037 0.134 0.000 0.000 -0.000 3/32928 630.0 0.036 0.036 0.133 0.000 0.000 -0.000 3/32928 640.0 0.036 0.036 0.133 0.000 0.000 -0.000 3/32928 650.0 0.036 0.036 0.132 0.000 0.000 -0.000 3/32928 660.0 0.036 0.036 0.132 0.000 0.000 -0.000 3/32928 670.0 0.035 0.035 0.131 0.000 0.000 -0.000 3/32928 680.0 0.035 0.035 0.131 0.000 0.000 -0.000 3/32928 690.0 0.035 0.035 0.130 0.000 0.000 -0.000 3/32928 700.0 0.035 0.035 0.130 0.000 0.000 -0.000 3/32928 710.0 0.034 0.034 0.129 0.000 0.000 -0.000 3/32928 720.0 0.034 0.034 0.129 0.000 0.000 -0.000 3/32928 730.0 0.034 0.034 0.128 0.000 0.000 -0.000 3/32928 740.0 0.034 0.034 0.127 0.000 0.000 -0.000 3/32928 750.0 0.034 0.034 0.127 0.000 0.000 -0.000 3/32928 760.0 0.033 0.033 0.126 0.000 0.000 -0.000 3/32928 770.0 0.033 0.033 0.126 0.000 0.000 -0.000 3/32928 780.0 0.033 0.033 0.125 0.000 0.000 -0.000 3/32928 790.0 0.033 0.033 0.124 0.000 0.000 -0.000 3/32928 800.0 0.032 0.032 0.124 0.000 0.000 -0.000 3/32928 810.0 0.032 0.032 0.123 0.000 0.000 -0.000 3/32928 820.0 0.032 0.032 0.122 0.000 0.000 -0.000 3/32928 830.0 0.032 0.032 0.122 0.000 0.000 -0.000 3/32928 840.0 0.032 0.032 0.121 0.000 0.000 -0.000 3/32928 850.0 0.031 0.031 0.120 0.000 0.000 -0.000 3/32928 860.0 0.031 0.031 0.120 0.000 0.000 -0.000 3/32928 870.0 0.031 0.031 0.119 0.000 0.000 -0.000 3/32928 880.0 0.031 0.031 0.119 0.000 0.000 -0.000 3/32928 890.0 0.030 0.030 0.118 0.000 0.000 -0.000 3/32928 900.0 0.030 0.030 0.117 0.000 0.000 -0.000 3/32928 910.0 0.030 0.030 0.117 0.000 0.000 -0.000 3/32928 920.0 0.030 0.030 0.116 0.000 0.000 -0.000 3/32928 930.0 0.030 0.030 0.115 0.000 0.000 -0.000 3/32928 940.0 0.029 0.029 0.115 0.000 0.000 -0.000 3/32928 950.0 0.029 0.029 0.114 0.000 0.000 -0.000 3/32928 960.0 0.029 0.029 0.113 0.000 0.000 -0.000 3/32928 970.0 0.029 0.029 0.113 0.000 0.000 -0.000 3/32928 980.0 0.029 0.029 0.112 0.000 0.000 -0.000 3/32928 990.0 0.028 0.028 0.111 0.000 0.000 -0.000 3/32928 1000.0 0.028 0.028 0.111 0.000 0.000 -0.000 3/32928 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:49:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|