----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:26:18]------------------------- Compiled with OpenMP support (max 32 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): *1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 *25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 *65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): *1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 > 1 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 > 2 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 > 3 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 > 4 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 > 5 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 > 6 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 > 7 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 > 8 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 > 9 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 > 10 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 > 11 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 > 12 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 > 13 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 > 14 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 > 15 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 > 16 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 > 17 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 > 18 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 > 19 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 > 20 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 > 21 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 > 22 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 > 23 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 > 24 *25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 > 25 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 > 26 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 > 27 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 > 28 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 > 29 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 > 30 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 > 31 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 > 32 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 > 41 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 > 42 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 > 43 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 > 44 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 > 45 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 > 46 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 > 47 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 > 48 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 > 49 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 > 50 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 > 51 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 > 52 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 > 53 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 > 54 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 > 55 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 > 56 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 > 57 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 > 58 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 > 59 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 > 60 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 > 61 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 > 62 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 > 63 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 > 64 *65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 > 65 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 > 66 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 > 67 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 > 68 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 > 69 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 > 70 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 > 71 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): *1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 > 1 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 > 2 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 > 3 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 > 4 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 > 5 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 > 6 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 > 7 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 > 8 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 > 9 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 > 10 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 > 11 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 > 12 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 > 13 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 > 14 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 > 15 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 > 16 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 > 17 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 > 18 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 > 19 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 > 20 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 > 21 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 > 22 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 > 23 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 > 24 *25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 > 25 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 > 26 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 > 27 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 > 28 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 > 29 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 > 30 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 > 31 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 > 32 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 > 41 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 > 42 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 > 43 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 > 44 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 > 45 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 > 46 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 > 47 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 > 48 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 > 49 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 > 50 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 > 51 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 > 52 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 > 53 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 > 54 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 > 55 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 > 56 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 > 57 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 > 58 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 > 59 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 > 60 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 > 61 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 > 62 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 > 63 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 > 64 *65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 > 65 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 > 66 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 > 67 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 > 68 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 > 69 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 > 70 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 > 71 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 -------------------------- Born effective charges -------------------------- 1 P -3.4916931 -0.4575738 0.2800990 -0.5152343 -3.3972891 0.4126487 0.3730146 0.4820702 -3.1337736 2 P -3.4916931 0.4575738 -0.2800990 0.5152343 -3.3972891 0.4126487 -0.3730146 0.4820702 -3.1337736 3 P -3.3972891 0.4126487 -0.5152343 0.4820702 -3.1337736 0.3730146 -0.4575738 0.2800990 -3.4916931 4 P -3.3972891 -0.4126487 -0.5152343 -0.4820702 -3.1337736 -0.3730146 -0.4575738 -0.2800990 -3.4916931 5 P -3.1337736 0.3730146 0.4820702 0.2800990 -3.4916931 -0.4575738 0.4126487 -0.5152343 -3.3972891 6 P -3.1337736 0.3730146 -0.4820702 0.2800990 -3.4916931 0.4575738 -0.4126487 0.5152343 -3.3972891 7 P -3.4916931 0.2800990 0.4575738 0.3730146 -3.1337736 -0.4820702 0.5152343 -0.4126487 -3.3972891 8 P -3.4916931 -0.2800990 -0.4575738 -0.3730146 -3.1337736 -0.4820702 -0.5152343 -0.4126487 -3.3972891 9 P -3.4916931 -0.2800990 0.4575738 -0.3730146 -3.1337736 0.4820702 0.5152343 0.4126487 -3.3972891 10 P -3.1337736 -0.4820702 -0.3730146 -0.4126487 -3.3972891 -0.5152343 -0.2800990 -0.4575738 -3.4916931 11 P -3.3972891 0.5152343 0.4126487 0.4575738 -3.4916931 -0.2800990 0.4820702 -0.3730146 -3.1337736 12 P -3.3972891 -0.5152343 -0.4126487 -0.4575738 -3.4916931 -0.2800990 -0.4820702 -0.3730146 -3.1337736 13 P -3.1337736 -0.4820702 0.3730146 -0.4126487 -3.3972891 0.5152343 0.2800990 0.4575738 -3.4916931 14 P -3.3972891 0.5152343 -0.4126487 0.4575738 -3.4916931 0.2800990 -0.4820702 0.3730146 -3.1337736 15 P -3.1337736 0.4820702 -0.3730146 0.4126487 -3.3972891 0.5152343 -0.2800990 0.4575738 -3.4916931 16 P -3.1337736 0.4820702 0.3730146 0.4126487 -3.3972891 -0.5152343 0.2800990 -0.4575738 -3.4916931 17 P -3.3972891 -0.5152343 0.4126487 -0.4575738 -3.4916931 0.2800990 0.4820702 0.3730146 -3.1337736 18 P -3.1337736 -0.3730146 0.4820702 -0.2800990 -3.4916931 0.4575738 0.4126487 0.5152343 -3.3972891 19 P -3.1337736 -0.3730146 -0.4820702 -0.2800990 -3.4916931 -0.4575738 -0.4126487 -0.5152343 -3.3972891 20 P -3.3972891 -0.4126487 0.5152343 -0.4820702 -3.1337736 0.3730146 0.4575738 0.2800990 -3.4916931 21 P -3.3972891 0.4126487 0.5152343 0.4820702 -3.1337736 -0.3730146 0.4575738 -0.2800990 -3.4916931 22 P -3.4916931 -0.4575738 -0.2800990 -0.5152343 -3.3972891 -0.4126487 -0.3730146 -0.4820702 -3.1337736 23 P -3.4916931 0.4575738 0.2800990 0.5152343 -3.3972891 -0.4126487 0.3730146 -0.4820702 -3.1337736 24 P -3.4916931 0.2800990 -0.4575738 0.3730146 -3.1337736 0.4820702 -0.5152343 0.4126487 -3.3972891 25 P -3.2901237 -0.3085640 -0.3496938 -0.3496938 -3.2901237 -0.3085640 -0.3085640 -0.3496938 -3.2901237 26 P -3.2901237 0.3496938 -0.3085640 0.3085640 -3.2901237 0.3496938 -0.3496938 0.3085640 -3.2901237 27 P -3.2901237 0.3496938 0.3085640 0.3085640 -3.2901237 -0.3496938 0.3496938 -0.3085640 -3.2901237 28 P -3.2901237 -0.3496938 0.3085640 -0.3085640 -3.2901237 0.3496938 0.3496938 0.3085640 -3.2901237 29 P -3.2901237 0.3085640 0.3496938 0.3496938 -3.2901237 -0.3085640 0.3085640 -0.3496938 -3.2901237 30 P -3.2901237 -0.3085640 0.3496938 -0.3496938 -3.2901237 0.3085640 0.3085640 0.3496938 -3.2901237 31 P -3.2901237 0.3085640 -0.3496938 0.3496938 -3.2901237 0.3085640 -0.3085640 0.3496938 -3.2901237 32 P -3.2901237 -0.3496938 -0.3085640 -0.3085640 -3.2901237 -0.3496938 -0.3496938 -0.3085640 -3.2901237 33 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 0.0421965 -0.0000000 -0.0421965 2.0970567 34 Ge 2.0970567 0.0000000 -0.0421965 -0.0000000 2.0456967 -0.0000000 0.0421965 -0.0000000 2.0970567 35 Ge 2.0970567 0.0000000 0.0421965 -0.0000000 2.0456967 -0.0000000 -0.0421965 -0.0000000 2.0970567 36 Ge 2.0970567 -0.0421965 0.0000000 0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 37 Ge 2.0970567 0.0421965 0.0000000 -0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 38 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 -0.0421965 -0.0000000 0.0421965 2.0970567 39 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 40 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 41 Ba 2.8863099 -0.5228267 0.5171568 -0.1239264 2.6861738 -0.2235068 0.0280508 -0.4735414 2.8724665 42 Ba 2.8863099 0.5228267 -0.5171568 0.1239264 2.6861738 -0.2235068 -0.0280508 -0.4735414 2.8724665 43 Ba 2.6861738 -0.2235068 -0.1239264 -0.4735414 2.8724665 0.0280508 -0.5228267 0.5171568 2.8863099 44 Ba 2.6861738 0.2235068 -0.1239264 0.4735414 2.8724665 -0.0280508 -0.5228267 -0.5171568 2.8863099 45 Ba 2.8724665 0.0280508 -0.4735414 0.5171568 2.8863099 -0.5228267 -0.2235068 -0.1239264 2.6861738 46 Ba 2.8724665 0.0280508 0.4735414 0.5171568 2.8863099 0.5228267 0.2235068 0.1239264 2.6861738 47 Ba 2.8863099 0.5171568 0.5228267 0.0280508 2.8724665 0.4735414 0.1239264 0.2235068 2.6861738 48 Ba 2.8863099 -0.5171568 -0.5228267 -0.0280508 2.8724665 0.4735414 -0.1239264 0.2235068 2.6861738 49 Ba 2.8863099 -0.5171568 0.5228267 -0.0280508 2.8724665 -0.4735414 0.1239264 -0.2235068 2.6861738 50 Ba 2.8724665 0.4735414 -0.0280508 0.2235068 2.6861738 -0.1239264 -0.5171568 -0.5228267 2.8863099 51 Ba 2.6861738 0.1239264 -0.2235068 0.5228267 2.8863099 -0.5171568 -0.4735414 -0.0280508 2.8724665 52 Ba 2.6861738 -0.1239264 0.2235068 -0.5228267 2.8863099 -0.5171568 0.4735414 -0.0280508 2.8724665 53 Ba 2.8724665 0.4735414 0.0280508 0.2235068 2.6861738 0.1239264 0.5171568 0.5228267 2.8863099 54 Ba 2.6861738 0.1239264 0.2235068 0.5228267 2.8863099 0.5171568 0.4735414 0.0280508 2.8724665 55 Ba 2.8724665 -0.4735414 -0.0280508 -0.2235068 2.6861738 0.1239264 -0.5171568 0.5228267 2.8863099 56 Ba 2.8724665 -0.4735414 0.0280508 -0.2235068 2.6861738 -0.1239264 0.5171568 -0.5228267 2.8863099 57 Ba 2.6861738 -0.1239264 -0.2235068 -0.5228267 2.8863099 0.5171568 -0.4735414 0.0280508 2.8724665 58 Ba 2.8724665 -0.0280508 -0.4735414 -0.5171568 2.8863099 0.5228267 -0.2235068 0.1239264 2.6861738 59 Ba 2.8724665 -0.0280508 0.4735414 -0.5171568 2.8863099 -0.5228267 0.2235068 -0.1239264 2.6861738 60 Ba 2.6861738 0.2235068 0.1239264 0.4735414 2.8724665 0.0280508 0.5228267 0.5171568 2.8863099 61 Ba 2.6861738 -0.2235068 0.1239264 -0.4735414 2.8724665 -0.0280508 0.5228267 -0.5171568 2.8863099 62 Ba 2.8863099 -0.5228267 -0.5171568 -0.1239264 2.6861738 0.2235068 -0.0280508 0.4735414 2.8724665 63 Ba 2.8863099 0.5228267 0.5171568 0.1239264 2.6861738 0.2235068 0.0280508 0.4735414 2.8724665 64 Ba 2.8863099 0.5171568 -0.5228267 0.0280508 2.8724665 -0.4735414 -0.1239264 -0.2235068 2.6861738 65 Ba 2.7843754 0.0950461 0.5684255 0.5684255 2.7843754 0.0950461 0.0950461 0.5684255 2.7843754 66 Ba 2.7843754 -0.5684255 0.0950461 -0.0950461 2.7843754 -0.5684255 0.5684255 -0.0950461 2.7843754 67 Ba 2.7843754 -0.5684255 -0.0950461 -0.0950461 2.7843754 0.5684255 -0.5684255 0.0950461 2.7843754 68 Ba 2.7843754 0.5684255 -0.0950461 0.0950461 2.7843754 -0.5684255 -0.5684255 -0.0950461 2.7843754 69 Ba 2.7843754 -0.0950461 -0.5684255 -0.5684255 2.7843754 0.0950461 -0.0950461 0.5684255 2.7843754 70 Ba 2.7843754 0.0950461 -0.5684255 0.5684255 2.7843754 -0.0950461 -0.0950461 -0.5684255 2.7843754 71 Ba 2.7843754 -0.0950461 0.5684255 -0.5684255 2.7843754 -0.0950461 0.0950461 -0.5684255 2.7843754 72 Ba 2.7843754 0.5684255 0.0950461 0.0950461 2.7843754 0.5684255 0.5684255 0.0950461 2.7843754 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 152 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 11), data: (663, 28) @ (28, 11) |-- (163, 152), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.199 Solver_block: 200 / 400 - Time: 0.199 Solver_block: 300 / 400 - Time: 0.195 Solver_block: 400 / 400 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.800 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 152 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 11), data: (663, 28) @ (28, 11) |-- (163, 152), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:26:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:32]------------------------- Compiled with OpenMP support (max 32 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): 1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): 1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 > 1 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 > 2 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 > 3 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 > 4 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 > 5 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 > 6 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 > 7 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 > 8 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 > 9 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 > 10 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 > 11 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 > 12 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 > 13 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 > 14 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 > 15 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 > 16 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 > 17 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 > 18 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 > 19 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 > 20 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 > 21 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 > 22 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 > 23 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 > 24 25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 > 25 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 > 26 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 > 27 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 > 28 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 > 29 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 > 30 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 > 31 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 > 32 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 > 41 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 > 42 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 > 43 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 > 44 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 > 45 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 > 46 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 > 47 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 > 48 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 > 49 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 > 50 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 > 51 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 > 52 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 > 53 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 > 54 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 > 55 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 > 56 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 > 57 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 > 58 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 > 59 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 > 60 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 > 61 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 > 62 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 > 63 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 > 64 65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 > 65 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 > 66 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 > 67 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 > 68 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 > 69 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 > 70 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 > 71 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 -------------------------- Born effective charges -------------------------- 1 P -3.4916931 -0.4575738 0.2800990 -0.5152343 -3.3972891 0.4126487 0.3730146 0.4820702 -3.1337736 2 P -3.4916931 0.4575738 -0.2800990 0.5152343 -3.3972891 0.4126487 -0.3730146 0.4820702 -3.1337736 3 P -3.3972891 0.4126487 -0.5152343 0.4820702 -3.1337736 0.3730146 -0.4575738 0.2800990 -3.4916931 4 P -3.3972891 -0.4126487 -0.5152343 -0.4820702 -3.1337736 -0.3730146 -0.4575738 -0.2800990 -3.4916931 5 P -3.1337736 0.3730146 0.4820702 0.2800990 -3.4916931 -0.4575738 0.4126487 -0.5152343 -3.3972891 6 P -3.1337736 0.3730146 -0.4820702 0.2800990 -3.4916931 0.4575738 -0.4126487 0.5152343 -3.3972891 7 P -3.4916931 0.2800990 0.4575738 0.3730146 -3.1337736 -0.4820702 0.5152343 -0.4126487 -3.3972891 8 P -3.4916931 -0.2800990 -0.4575738 -0.3730146 -3.1337736 -0.4820702 -0.5152343 -0.4126487 -3.3972891 9 P -3.4916931 -0.2800990 0.4575738 -0.3730146 -3.1337736 0.4820702 0.5152343 0.4126487 -3.3972891 10 P -3.1337736 -0.4820702 -0.3730146 -0.4126487 -3.3972891 -0.5152343 -0.2800990 -0.4575738 -3.4916931 11 P -3.3972891 0.5152343 0.4126487 0.4575738 -3.4916931 -0.2800990 0.4820702 -0.3730146 -3.1337736 12 P -3.3972891 -0.5152343 -0.4126487 -0.4575738 -3.4916931 -0.2800990 -0.4820702 -0.3730146 -3.1337736 13 P -3.1337736 -0.4820702 0.3730146 -0.4126487 -3.3972891 0.5152343 0.2800990 0.4575738 -3.4916931 14 P -3.3972891 0.5152343 -0.4126487 0.4575738 -3.4916931 0.2800990 -0.4820702 0.3730146 -3.1337736 15 P -3.1337736 0.4820702 -0.3730146 0.4126487 -3.3972891 0.5152343 -0.2800990 0.4575738 -3.4916931 16 P -3.1337736 0.4820702 0.3730146 0.4126487 -3.3972891 -0.5152343 0.2800990 -0.4575738 -3.4916931 17 P -3.3972891 -0.5152343 0.4126487 -0.4575738 -3.4916931 0.2800990 0.4820702 0.3730146 -3.1337736 18 P -3.1337736 -0.3730146 0.4820702 -0.2800990 -3.4916931 0.4575738 0.4126487 0.5152343 -3.3972891 19 P -3.1337736 -0.3730146 -0.4820702 -0.2800990 -3.4916931 -0.4575738 -0.4126487 -0.5152343 -3.3972891 20 P -3.3972891 -0.4126487 0.5152343 -0.4820702 -3.1337736 0.3730146 0.4575738 0.2800990 -3.4916931 21 P -3.3972891 0.4126487 0.5152343 0.4820702 -3.1337736 -0.3730146 0.4575738 -0.2800990 -3.4916931 22 P -3.4916931 -0.4575738 -0.2800990 -0.5152343 -3.3972891 -0.4126487 -0.3730146 -0.4820702 -3.1337736 23 P -3.4916931 0.4575738 0.2800990 0.5152343 -3.3972891 -0.4126487 0.3730146 -0.4820702 -3.1337736 24 P -3.4916931 0.2800990 -0.4575738 0.3730146 -3.1337736 0.4820702 -0.5152343 0.4126487 -3.3972891 25 P -3.2901237 -0.3085640 -0.3496938 -0.3496938 -3.2901237 -0.3085640 -0.3085640 -0.3496938 -3.2901237 26 P -3.2901237 0.3496938 -0.3085640 0.3085640 -3.2901237 0.3496938 -0.3496938 0.3085640 -3.2901237 27 P -3.2901237 0.3496938 0.3085640 0.3085640 -3.2901237 -0.3496938 0.3496938 -0.3085640 -3.2901237 28 P -3.2901237 -0.3496938 0.3085640 -0.3085640 -3.2901237 0.3496938 0.3496938 0.3085640 -3.2901237 29 P -3.2901237 0.3085640 0.3496938 0.3496938 -3.2901237 -0.3085640 0.3085640 -0.3496938 -3.2901237 30 P -3.2901237 -0.3085640 0.3496938 -0.3496938 -3.2901237 0.3085640 0.3085640 0.3496938 -3.2901237 31 P -3.2901237 0.3085640 -0.3496938 0.3496938 -3.2901237 0.3085640 -0.3085640 0.3496938 -3.2901237 32 P -3.2901237 -0.3496938 -0.3085640 -0.3085640 -3.2901237 -0.3496938 -0.3496938 -0.3085640 -3.2901237 33 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 0.0421965 -0.0000000 -0.0421965 2.0970567 34 Ge 2.0970567 0.0000000 -0.0421965 -0.0000000 2.0456967 -0.0000000 0.0421965 -0.0000000 2.0970567 35 Ge 2.0970567 0.0000000 0.0421965 -0.0000000 2.0456967 -0.0000000 -0.0421965 -0.0000000 2.0970567 36 Ge 2.0970567 -0.0421965 0.0000000 0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 37 Ge 2.0970567 0.0421965 0.0000000 -0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 38 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 -0.0421965 -0.0000000 0.0421965 2.0970567 39 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 40 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 41 Ba 2.8863099 -0.5228267 0.5171568 -0.1239264 2.6861738 -0.2235068 0.0280508 -0.4735414 2.8724665 42 Ba 2.8863099 0.5228267 -0.5171568 0.1239264 2.6861738 -0.2235068 -0.0280508 -0.4735414 2.8724665 43 Ba 2.6861738 -0.2235068 -0.1239264 -0.4735414 2.8724665 0.0280508 -0.5228267 0.5171568 2.8863099 44 Ba 2.6861738 0.2235068 -0.1239264 0.4735414 2.8724665 -0.0280508 -0.5228267 -0.5171568 2.8863099 45 Ba 2.8724665 0.0280508 -0.4735414 0.5171568 2.8863099 -0.5228267 -0.2235068 -0.1239264 2.6861738 46 Ba 2.8724665 0.0280508 0.4735414 0.5171568 2.8863099 0.5228267 0.2235068 0.1239264 2.6861738 47 Ba 2.8863099 0.5171568 0.5228267 0.0280508 2.8724665 0.4735414 0.1239264 0.2235068 2.6861738 48 Ba 2.8863099 -0.5171568 -0.5228267 -0.0280508 2.8724665 0.4735414 -0.1239264 0.2235068 2.6861738 49 Ba 2.8863099 -0.5171568 0.5228267 -0.0280508 2.8724665 -0.4735414 0.1239264 -0.2235068 2.6861738 50 Ba 2.8724665 0.4735414 -0.0280508 0.2235068 2.6861738 -0.1239264 -0.5171568 -0.5228267 2.8863099 51 Ba 2.6861738 0.1239264 -0.2235068 0.5228267 2.8863099 -0.5171568 -0.4735414 -0.0280508 2.8724665 52 Ba 2.6861738 -0.1239264 0.2235068 -0.5228267 2.8863099 -0.5171568 0.4735414 -0.0280508 2.8724665 53 Ba 2.8724665 0.4735414 0.0280508 0.2235068 2.6861738 0.1239264 0.5171568 0.5228267 2.8863099 54 Ba 2.6861738 0.1239264 0.2235068 0.5228267 2.8863099 0.5171568 0.4735414 0.0280508 2.8724665 55 Ba 2.8724665 -0.4735414 -0.0280508 -0.2235068 2.6861738 0.1239264 -0.5171568 0.5228267 2.8863099 56 Ba 2.8724665 -0.4735414 0.0280508 -0.2235068 2.6861738 -0.1239264 0.5171568 -0.5228267 2.8863099 57 Ba 2.6861738 -0.1239264 -0.2235068 -0.5228267 2.8863099 0.5171568 -0.4735414 0.0280508 2.8724665 58 Ba 2.8724665 -0.0280508 -0.4735414 -0.5171568 2.8863099 0.5228267 -0.2235068 0.1239264 2.6861738 59 Ba 2.8724665 -0.0280508 0.4735414 -0.5171568 2.8863099 -0.5228267 0.2235068 -0.1239264 2.6861738 60 Ba 2.6861738 0.2235068 0.1239264 0.4735414 2.8724665 0.0280508 0.5228267 0.5171568 2.8863099 61 Ba 2.6861738 -0.2235068 0.1239264 -0.4735414 2.8724665 -0.0280508 0.5228267 -0.5171568 2.8863099 62 Ba 2.8863099 -0.5228267 -0.5171568 -0.1239264 2.6861738 0.2235068 -0.0280508 0.4735414 2.8724665 63 Ba 2.8863099 0.5228267 0.5171568 0.1239264 2.6861738 0.2235068 0.0280508 0.4735414 2.8724665 64 Ba 2.8863099 0.5171568 -0.5228267 0.0280508 2.8724665 -0.4735414 -0.1239264 -0.2235068 2.6861738 65 Ba 2.7843754 0.0950461 0.5684255 0.5684255 2.7843754 0.0950461 0.0950461 0.5684255 2.7843754 66 Ba 2.7843754 -0.5684255 0.0950461 -0.0950461 2.7843754 -0.5684255 0.5684255 -0.0950461 2.7843754 67 Ba 2.7843754 -0.5684255 -0.0950461 -0.0950461 2.7843754 0.5684255 -0.5684255 0.0950461 2.7843754 68 Ba 2.7843754 0.5684255 -0.0950461 0.0950461 2.7843754 -0.5684255 -0.5684255 -0.0950461 2.7843754 69 Ba 2.7843754 -0.0950461 -0.5684255 -0.5684255 2.7843754 0.0950461 -0.0950461 0.5684255 2.7843754 70 Ba 2.7843754 0.0950461 -0.5684255 0.5684255 2.7843754 -0.0950461 -0.0950461 -0.5684255 2.7843754 71 Ba 2.7843754 -0.0950461 0.5684255 -0.5684255 2.7843754 -0.0950461 0.0950461 -0.5684255 2.7843754 72 Ba 2.7843754 0.5684255 0.0950461 0.0950461 2.7843754 0.5684255 0.5684255 0.0950461 2.7843754 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:26:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:48]------------------------- Compiled with OpenMP support (max 32 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): 1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.033386159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.033386159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.033386159999999 Atomic positions (fractional): 1 P 0.65071273573661 0.89567498916927 0.61218671545821 30.974 > 1 2 P 0.65071273573661 0.10432501083073 0.38781328454179 30.974 > 2 3 P 0.89567498916927 0.61218671545821 0.65071273573661 30.974 > 3 4 P 0.10432501083073 0.61218671545821 0.34928726426339 30.974 > 4 5 P 0.61218671545821 0.65071273573661 0.89567498916927 30.974 > 5 6 P 0.38781328454179 0.34928726426339 0.89567498916927 30.974 > 6 7 P 0.84928726426339 0.88781328454179 0.39567498916927 30.974 > 7 8 P 0.84928726426339 0.11218671545821 0.60432501083073 30.974 > 8 9 P 0.15071273573661 0.88781328454179 0.60432501083073 30.974 > 9 10 P 0.11218671545821 0.60432501083073 0.84928726426339 30.974 > 10 11 P 0.60432501083073 0.15071273573661 0.88781328454179 30.974 > 11 12 P 0.60432501083073 0.84928726426339 0.11218671545821 30.974 > 12 13 P 0.88781328454179 0.39567498916927 0.84928726426339 30.974 > 13 14 P 0.39567498916927 0.84928726426339 0.88781328454179 30.974 > 14 15 P 0.88781328454179 0.60432501083073 0.15071273573661 30.974 > 15 16 P 0.11218671545821 0.39567498916927 0.15071273573661 30.974 > 16 17 P 0.39567498916927 0.15071273573661 0.11218671545821 30.974 > 17 18 P 0.38781328454179 0.65071273573661 0.10432501083073 30.974 > 18 19 P 0.61218671545821 0.34928726426339 0.10432501083073 30.974 > 19 20 P 0.89567498916927 0.38781328454179 0.34928726426339 30.974 > 20 21 P 0.10432501083073 0.38781328454179 0.65071273573661 30.974 > 21 22 P 0.34928726426339 0.10432501083073 0.61218671545821 30.974 > 22 23 P 0.34928726426339 0.89567498916927 0.38781328454179 30.974 > 23 24 P 0.15071273573661 0.11218671545821 0.39567498916927 30.974 > 24 25 P 0.89507556463181 0.89507556463181 0.89507556463181 30.974 > 25 26 P 0.60492443536819 0.39507556463181 0.60492443536819 30.974 > 26 27 P 0.39507556463181 0.60492443536819 0.60492443536819 30.974 > 27 28 P 0.60492443536819 0.60492443536819 0.39507556463181 30.974 > 28 29 P 0.89507556463181 0.10492443536819 0.10492443536819 30.974 > 29 30 P 0.10492443536819 0.10492443536819 0.89507556463181 30.974 > 30 31 P 0.10492443536819 0.89507556463181 0.10492443536819 30.974 > 31 32 P 0.39507556463181 0.39507556463181 0.39507556463181 30.974 > 32 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 Ba 0.90495673184136 0.86737448296595 0.64501834541333 137.327 > 41 42 Ba 0.90495673184136 0.13262551703405 0.35498165458667 137.327 > 42 43 Ba 0.86737448296595 0.64501834541333 0.90495673184136 137.327 > 43 44 Ba 0.13262551703405 0.64501834541333 0.09504326815864 137.327 > 44 45 Ba 0.64501834541333 0.90495673184136 0.86737448296595 137.327 > 45 46 Ba 0.35498165458667 0.09504326815864 0.86737448296595 137.327 > 46 47 Ba 0.59504326815864 0.85498165458667 0.36737448296595 137.327 > 47 48 Ba 0.59504326815864 0.14501834541333 0.63262551703405 137.327 > 48 49 Ba 0.40495673184136 0.85498165458667 0.63262551703405 137.327 > 49 50 Ba 0.14501834541333 0.63262551703405 0.59504326815864 137.327 > 50 51 Ba 0.63262551703405 0.40495673184136 0.85498165458667 137.327 > 51 52 Ba 0.63262551703405 0.59504326815864 0.14501834541333 137.327 > 52 53 Ba 0.85498165458667 0.36737448296595 0.59504326815864 137.327 > 53 54 Ba 0.36737448296595 0.59504326815864 0.85498165458667 137.327 > 54 55 Ba 0.85498165458667 0.63262551703405 0.40495673184136 137.327 > 55 56 Ba 0.14501834541333 0.36737448296595 0.40495673184136 137.327 > 56 57 Ba 0.36737448296595 0.40495673184136 0.14501834541333 137.327 > 57 58 Ba 0.35498165458667 0.90495673184136 0.13262551703405 137.327 > 58 59 Ba 0.64501834541333 0.09504326815864 0.13262551703405 137.327 > 59 60 Ba 0.86737448296595 0.35498165458667 0.09504326815864 137.327 > 60 61 Ba 0.13262551703405 0.35498165458667 0.90495673184136 137.327 > 61 62 Ba 0.09504326815864 0.13262551703405 0.64501834541333 137.327 > 62 63 Ba 0.09504326815864 0.86737448296595 0.35498165458667 137.327 > 63 64 Ba 0.40495673184136 0.14501834541333 0.36737448296595 137.327 > 64 65 Ba 0.14501202170260 0.14501202170260 0.14501202170260 137.327 > 65 66 Ba 0.35498797829740 0.64501202170260 0.35498797829740 137.327 > 66 67 Ba 0.64501202170260 0.35498797829740 0.35498797829740 137.327 > 67 68 Ba 0.35498797829740 0.35498797829740 0.64501202170260 137.327 > 68 69 Ba 0.14501202170260 0.85498797829740 0.85498797829740 137.327 > 69 70 Ba 0.85498797829740 0.85498797829740 0.14501202170260 137.327 > 70 71 Ba 0.85498797829740 0.14501202170260 0.85498797829740 137.327 > 71 72 Ba 0.64501202170260 0.64501202170260 0.64501202170260 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 0.0000000 0.0000000 0.0000000 10.0501697 -------------------------- Born effective charges -------------------------- 1 P -3.4916931 -0.4575738 0.2800990 -0.5152343 -3.3972891 0.4126487 0.3730146 0.4820702 -3.1337736 2 P -3.4916931 0.4575738 -0.2800990 0.5152343 -3.3972891 0.4126487 -0.3730146 0.4820702 -3.1337736 3 P -3.3972891 0.4126487 -0.5152343 0.4820702 -3.1337736 0.3730146 -0.4575738 0.2800990 -3.4916931 4 P -3.3972891 -0.4126487 -0.5152343 -0.4820702 -3.1337736 -0.3730146 -0.4575738 -0.2800990 -3.4916931 5 P -3.1337736 0.3730146 0.4820702 0.2800990 -3.4916931 -0.4575738 0.4126487 -0.5152343 -3.3972891 6 P -3.1337736 0.3730146 -0.4820702 0.2800990 -3.4916931 0.4575738 -0.4126487 0.5152343 -3.3972891 7 P -3.4916931 0.2800990 0.4575738 0.3730146 -3.1337736 -0.4820702 0.5152343 -0.4126487 -3.3972891 8 P -3.4916931 -0.2800990 -0.4575738 -0.3730146 -3.1337736 -0.4820702 -0.5152343 -0.4126487 -3.3972891 9 P -3.4916931 -0.2800990 0.4575738 -0.3730146 -3.1337736 0.4820702 0.5152343 0.4126487 -3.3972891 10 P -3.1337736 -0.4820702 -0.3730146 -0.4126487 -3.3972891 -0.5152343 -0.2800990 -0.4575738 -3.4916931 11 P -3.3972891 0.5152343 0.4126487 0.4575738 -3.4916931 -0.2800990 0.4820702 -0.3730146 -3.1337736 12 P -3.3972891 -0.5152343 -0.4126487 -0.4575738 -3.4916931 -0.2800990 -0.4820702 -0.3730146 -3.1337736 13 P -3.1337736 -0.4820702 0.3730146 -0.4126487 -3.3972891 0.5152343 0.2800990 0.4575738 -3.4916931 14 P -3.3972891 0.5152343 -0.4126487 0.4575738 -3.4916931 0.2800990 -0.4820702 0.3730146 -3.1337736 15 P -3.1337736 0.4820702 -0.3730146 0.4126487 -3.3972891 0.5152343 -0.2800990 0.4575738 -3.4916931 16 P -3.1337736 0.4820702 0.3730146 0.4126487 -3.3972891 -0.5152343 0.2800990 -0.4575738 -3.4916931 17 P -3.3972891 -0.5152343 0.4126487 -0.4575738 -3.4916931 0.2800990 0.4820702 0.3730146 -3.1337736 18 P -3.1337736 -0.3730146 0.4820702 -0.2800990 -3.4916931 0.4575738 0.4126487 0.5152343 -3.3972891 19 P -3.1337736 -0.3730146 -0.4820702 -0.2800990 -3.4916931 -0.4575738 -0.4126487 -0.5152343 -3.3972891 20 P -3.3972891 -0.4126487 0.5152343 -0.4820702 -3.1337736 0.3730146 0.4575738 0.2800990 -3.4916931 21 P -3.3972891 0.4126487 0.5152343 0.4820702 -3.1337736 -0.3730146 0.4575738 -0.2800990 -3.4916931 22 P -3.4916931 -0.4575738 -0.2800990 -0.5152343 -3.3972891 -0.4126487 -0.3730146 -0.4820702 -3.1337736 23 P -3.4916931 0.4575738 0.2800990 0.5152343 -3.3972891 -0.4126487 0.3730146 -0.4820702 -3.1337736 24 P -3.4916931 0.2800990 -0.4575738 0.3730146 -3.1337736 0.4820702 -0.5152343 0.4126487 -3.3972891 25 P -3.2901237 -0.3085640 -0.3496938 -0.3496938 -3.2901237 -0.3085640 -0.3085640 -0.3496938 -3.2901237 26 P -3.2901237 0.3496938 -0.3085640 0.3085640 -3.2901237 0.3496938 -0.3496938 0.3085640 -3.2901237 27 P -3.2901237 0.3496938 0.3085640 0.3085640 -3.2901237 -0.3496938 0.3496938 -0.3085640 -3.2901237 28 P -3.2901237 -0.3496938 0.3085640 -0.3085640 -3.2901237 0.3496938 0.3496938 0.3085640 -3.2901237 29 P -3.2901237 0.3085640 0.3496938 0.3496938 -3.2901237 -0.3085640 0.3085640 -0.3496938 -3.2901237 30 P -3.2901237 -0.3085640 0.3496938 -0.3496938 -3.2901237 0.3085640 0.3085640 0.3496938 -3.2901237 31 P -3.2901237 0.3085640 -0.3496938 0.3496938 -3.2901237 0.3085640 -0.3085640 0.3496938 -3.2901237 32 P -3.2901237 -0.3496938 -0.3085640 -0.3085640 -3.2901237 -0.3496938 -0.3496938 -0.3085640 -3.2901237 33 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 0.0421965 -0.0000000 -0.0421965 2.0970567 34 Ge 2.0970567 0.0000000 -0.0421965 -0.0000000 2.0456967 -0.0000000 0.0421965 -0.0000000 2.0970567 35 Ge 2.0970567 0.0000000 0.0421965 -0.0000000 2.0456967 -0.0000000 -0.0421965 -0.0000000 2.0970567 36 Ge 2.0970567 -0.0421965 0.0000000 0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 37 Ge 2.0970567 0.0421965 0.0000000 -0.0421965 2.0970567 -0.0000000 -0.0000000 -0.0000000 2.0456967 38 Ge 2.0456967 0.0000000 0.0000000 -0.0000000 2.0970567 -0.0421965 -0.0000000 0.0421965 2.0970567 39 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 40 Ge 2.0944047 0.0000000 0.0000000 -0.0000000 2.0944047 -0.0000000 -0.0000000 -0.0000000 2.0944047 41 Ba 2.8863099 -0.5228267 0.5171568 -0.1239264 2.6861738 -0.2235068 0.0280508 -0.4735414 2.8724665 42 Ba 2.8863099 0.5228267 -0.5171568 0.1239264 2.6861738 -0.2235068 -0.0280508 -0.4735414 2.8724665 43 Ba 2.6861738 -0.2235068 -0.1239264 -0.4735414 2.8724665 0.0280508 -0.5228267 0.5171568 2.8863099 44 Ba 2.6861738 0.2235068 -0.1239264 0.4735414 2.8724665 -0.0280508 -0.5228267 -0.5171568 2.8863099 45 Ba 2.8724665 0.0280508 -0.4735414 0.5171568 2.8863099 -0.5228267 -0.2235068 -0.1239264 2.6861738 46 Ba 2.8724665 0.0280508 0.4735414 0.5171568 2.8863099 0.5228267 0.2235068 0.1239264 2.6861738 47 Ba 2.8863099 0.5171568 0.5228267 0.0280508 2.8724665 0.4735414 0.1239264 0.2235068 2.6861738 48 Ba 2.8863099 -0.5171568 -0.5228267 -0.0280508 2.8724665 0.4735414 -0.1239264 0.2235068 2.6861738 49 Ba 2.8863099 -0.5171568 0.5228267 -0.0280508 2.8724665 -0.4735414 0.1239264 -0.2235068 2.6861738 50 Ba 2.8724665 0.4735414 -0.0280508 0.2235068 2.6861738 -0.1239264 -0.5171568 -0.5228267 2.8863099 51 Ba 2.6861738 0.1239264 -0.2235068 0.5228267 2.8863099 -0.5171568 -0.4735414 -0.0280508 2.8724665 52 Ba 2.6861738 -0.1239264 0.2235068 -0.5228267 2.8863099 -0.5171568 0.4735414 -0.0280508 2.8724665 53 Ba 2.8724665 0.4735414 0.0280508 0.2235068 2.6861738 0.1239264 0.5171568 0.5228267 2.8863099 54 Ba 2.6861738 0.1239264 0.2235068 0.5228267 2.8863099 0.5171568 0.4735414 0.0280508 2.8724665 55 Ba 2.8724665 -0.4735414 -0.0280508 -0.2235068 2.6861738 0.1239264 -0.5171568 0.5228267 2.8863099 56 Ba 2.8724665 -0.4735414 0.0280508 -0.2235068 2.6861738 -0.1239264 0.5171568 -0.5228267 2.8863099 57 Ba 2.6861738 -0.1239264 -0.2235068 -0.5228267 2.8863099 0.5171568 -0.4735414 0.0280508 2.8724665 58 Ba 2.8724665 -0.0280508 -0.4735414 -0.5171568 2.8863099 0.5228267 -0.2235068 0.1239264 2.6861738 59 Ba 2.8724665 -0.0280508 0.4735414 -0.5171568 2.8863099 -0.5228267 0.2235068 -0.1239264 2.6861738 60 Ba 2.6861738 0.2235068 0.1239264 0.4735414 2.8724665 0.0280508 0.5228267 0.5171568 2.8863099 61 Ba 2.6861738 -0.2235068 0.1239264 -0.4735414 2.8724665 -0.0280508 0.5228267 -0.5171568 2.8863099 62 Ba 2.8863099 -0.5228267 -0.5171568 -0.1239264 2.6861738 0.2235068 -0.0280508 0.4735414 2.8724665 63 Ba 2.8863099 0.5228267 0.5171568 0.1239264 2.6861738 0.2235068 0.0280508 0.4735414 2.8724665 64 Ba 2.8863099 0.5171568 -0.5228267 0.0280508 2.8724665 -0.4735414 -0.1239264 -0.2235068 2.6861738 65 Ba 2.7843754 0.0950461 0.5684255 0.5684255 2.7843754 0.0950461 0.0950461 0.5684255 2.7843754 66 Ba 2.7843754 -0.5684255 0.0950461 -0.0950461 2.7843754 -0.5684255 0.5684255 -0.0950461 2.7843754 67 Ba 2.7843754 -0.5684255 -0.0950461 -0.0950461 2.7843754 0.5684255 -0.5684255 0.0950461 2.7843754 68 Ba 2.7843754 0.5684255 -0.0950461 0.0950461 2.7843754 -0.5684255 -0.5684255 -0.0950461 2.7843754 69 Ba 2.7843754 -0.0950461 -0.5684255 -0.5684255 2.7843754 0.0950461 -0.0950461 0.5684255 2.7843754 70 Ba 2.7843754 0.0950461 -0.5684255 0.5684255 2.7843754 -0.0950461 -0.0950461 -0.5684255 2.7843754 71 Ba 2.7843754 -0.0950461 0.5684255 -0.5684255 2.7843754 -0.0950461 0.0950461 -0.5684255 2.7843754 72 Ba 2.7843754 0.5684255 0.0950461 0.0950461 2.7843754 0.5684255 0.5684255 0.0950461 2.7843754 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.168 ( -0.000 0.000 0.000) 0.000 1.168 ( -0.000 -0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 -0.000 0.000) 0.000 1.472 ( -0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( -0.000 0.000 0.000) 0.000 1.489 ( 0.000 -0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.809 ( -0.000 -0.000 0.000) 0.000 1.815 ( 0.000 -0.000 0.000) 0.000 1.815 ( 0.000 -0.000 0.000) 0.000 1.815 ( -0.000 -0.000 0.000) 0.000 1.826 ( -0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( -0.000 -0.000 0.000) 0.000 1.841 ( 0.000 -0.000 0.000) 0.000 1.872 ( -0.000 -0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.897 ( -0.000 -0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( -0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.040 ( -0.000 -0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 -0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 -0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( -0.000 0.000 0.000) 0.000 2.187 ( -0.000 -0.000 0.000) 0.000 2.334 ( 0.000 -0.000 0.000) 0.000 2.334 ( -0.000 -0.000 0.000) 0.000 2.335 ( -0.000 -0.000 0.000) 0.000 2.438 ( -0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.448 ( -0.000 -0.000 0.000) 0.000 2.448 ( 0.000 -0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.450 ( -0.000 -0.000 0.000) 0.000 2.521 ( -0.000 -0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.629 ( -0.000 -0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.738 ( -0.000 -0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 -0.000 0.000) 0.000 2.749 ( 0.000 -0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 -0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.830 ( -0.000 -0.000 0.000) 0.000 2.905 ( -0.000 -0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.324 ( -0.000 -0.000 0.000) 0.000 3.324 ( -0.000 0.000 0.000) 0.000 3.324 ( -0.000 -0.000 0.000) 0.000 3.765 ( -0.000 -0.000 0.000) 0.000 3.765 ( 0.000 -0.000 0.000) 0.000 3.765 ( -0.000 -0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 -0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.006 ( -0.000 -0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.080 ( -0.000 -0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.100 ( -0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 -0.000 0.000) 0.000 4.119 ( 0.000 -0.000 0.000) 0.000 4.149 ( -0.000 0.000 0.000) 0.000 4.149 ( -0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 -0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 -0.000 0.000) 0.000 4.165 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.191 ( -0.000 0.000 0.000) 0.000 4.191 ( -0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.198 ( -0.000 -0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.257 ( -0.000 -0.000 0.000) 0.000 4.257 ( 0.000 -0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( -0.000 -0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.315 ( -0.000 -0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( -0.000 -0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 -0.000 0.000) 0.000 5.105 ( -0.000 -0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.454 ( -0.000 -0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.457 ( -0.000 -0.000 0.000) 0.000 5.457 ( -0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.634 ( -0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 -0.000 0.000) 0.000 5.698 ( 0.000 -0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.798 ( -0.000 0.000 0.000) 0.000 5.798 ( -0.000 -0.000 0.000) 0.000 5.798 ( -0.000 -0.000 0.000) 0.000 5.945 ( -0.000 -0.000 0.000) 0.000 5.945 ( -0.000 -0.000 0.000) 0.000 5.945 ( -0.000 -0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 5.967 ( -0.000 -0.000 0.000) 0.000 6.146 ( -0.000 -0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 -0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 8.837 ( 0.000 0.000 0.000) 0.000 8.837 ( 0.000 0.000 0.000) 0.000 8.837 ( 0.000 0.000 0.000) 0.000 8.907 ( 0.000 0.000 0.000) 0.000 8.907 ( 0.000 0.000 0.000) 0.000 8.907 ( 0.000 -0.000 0.000) 0.000 8.971 ( -0.000 -0.000 0.000) 0.000 8.971 ( 0.000 -0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 8.977 ( 0.000 0.000 0.000) 0.000 9.019 ( -0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 -0.000 0.000) 0.000 9.102 ( -0.000 -0.000 0.000) 0.000 9.147 ( 0.000 -0.000 0.000) 0.000 9.242 ( -0.000 -0.000 0.000) 0.000 9.242 ( -0.000 -0.000 0.000) 0.000 9.262 ( -0.000 -0.000 0.000) 0.000 9.262 ( -0.000 0.000 0.000) 0.000 9.262 ( 0.000 -0.000 0.000) 0.000 9.329 ( -0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.394 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 -0.000 0.000) 0.000 9.538 ( 0.000 0.000 0.000) 0.000 9.538 ( -0.000 -0.000 0.000) 0.000 9.538 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 19.753 0.000 0.000) 19.753 0.387 ( 19.753 0.000 0.000) 19.753 0.820 ( 41.572 0.000 0.000) 41.572 1.042 ( -12.240 0.000 0.000) 12.240 1.042 ( -12.240 0.000 0.000) 12.240 1.261 ( 5.676 0.000 0.000) 5.676 1.261 ( 5.676 0.000 0.000) 5.676 1.331 ( 14.379 0.000 0.000) 14.379 1.334 ( 11.890 0.000 0.000) 11.890 1.465 ( 4.059 0.000 0.000) 4.059 1.465 ( 4.059 0.000 0.000) 4.059 1.517 ( 4.384 0.000 0.000) 4.384 1.530 ( 3.986 0.000 0.000) 3.986 1.567 ( 0.504 0.000 0.000) 0.504 1.567 ( 0.504 0.000 0.000) 0.504 1.712 ( -4.336 0.000 0.000) 4.336 1.712 ( -4.336 0.000 0.000) 4.336 1.735 ( -5.062 0.000 0.000) 5.062 1.737 ( -4.478 0.000 0.000) 4.478 1.770 ( -4.718 0.000 0.000) 4.718 1.770 ( -4.718 0.000 0.000) 4.718 1.775 ( -4.897 0.000 0.000) 4.897 1.799 ( -5.907 0.000 0.000) 5.907 1.801 ( -2.107 0.000 0.000) 2.107 1.801 ( -2.107 0.000 0.000) 2.107 1.833 ( -0.089 0.000 0.000) 0.089 1.833 ( -0.089 0.000 0.000) 0.089 1.835 ( -0.229 0.000 0.000) 0.229 1.856 ( -0.801 0.000 0.000) 0.801 1.874 ( 0.566 0.000 0.000) 0.566 1.880 ( 1.453 0.000 0.000) 1.453 1.880 ( 1.453 0.000 0.000) 1.453 1.889 ( 1.794 0.000 0.000) 1.794 1.891 ( -0.593 0.000 0.000) 0.593 1.913 ( 0.577 0.000 0.000) 0.577 1.913 ( 0.577 0.000 0.000) 0.577 1.925 ( 0.323 0.000 0.000) 0.323 1.931 ( 2.002 0.000 0.000) 2.002 1.936 ( -0.752 0.000 0.000) 0.752 1.958 ( -0.733 0.000 0.000) 0.733 1.958 ( -0.733 0.000 0.000) 0.733 1.964 ( 0.219 0.000 0.000) 0.219 1.977 ( 0.885 0.000 0.000) 0.885 2.008 ( 0.717 0.000 0.000) 0.717 2.008 ( 0.717 0.000 0.000) 0.717 2.033 ( -0.405 0.000 0.000) 0.405 2.063 ( 0.483 0.000 0.000) 0.483 2.071 ( -0.188 0.000 0.000) 0.188 2.071 ( -0.188 0.000 0.000) 0.188 2.083 ( 0.316 0.000 0.000) 0.316 2.083 ( 0.316 0.000 0.000) 0.316 2.092 ( -3.617 0.000 0.000) 3.617 2.100 ( -3.307 0.000 0.000) 3.307 2.129 ( -0.941 0.000 0.000) 0.941 2.129 ( -0.941 0.000 0.000) 0.941 2.163 ( -8.456 0.000 0.000) 8.456 2.206 ( -3.342 0.000 0.000) 3.342 2.235 ( 4.586 0.000 0.000) 4.586 2.235 ( 4.586 0.000 0.000) 4.586 2.238 ( 3.945 0.000 0.000) 3.945 2.244 ( -11.881 0.000 0.000) 11.881 2.281 ( -6.991 0.000 0.000) 6.991 2.357 ( -3.887 0.000 0.000) 3.887 2.369 ( -4.019 0.000 0.000) 4.019 2.423 ( -1.423 0.000 0.000) 1.423 2.423 ( -1.423 0.000 0.000) 1.423 2.497 ( 3.816 0.000 0.000) 3.816 2.497 ( 3.816 0.000 0.000) 3.816 2.498 ( 1.569 0.000 0.000) 1.569 2.528 ( 6.411 0.000 0.000) 6.411 2.582 ( -0.278 0.000 0.000) 0.278 2.582 ( -0.278 0.000 0.000) 0.278 2.586 ( 4.837 0.000 0.000) 4.837 2.593 ( 2.169 0.000 0.000) 2.169 2.624 ( 0.294 0.000 0.000) 0.294 2.624 ( 0.294 0.000 0.000) 0.294 2.635 ( -1.146 0.000 0.000) 1.146 2.707 ( 0.757 0.000 0.000) 0.757 2.718 ( -2.375 0.000 0.000) 2.375 2.718 ( -2.375 0.000 0.000) 2.375 2.718 ( 4.354 0.000 0.000) 4.354 2.739 ( -1.010 0.000 0.000) 1.010 2.744 ( 1.305 0.000 0.000) 1.305 2.775 ( 2.348 0.000 0.000) 2.348 2.775 ( 2.348 0.000 0.000) 2.348 2.843 ( -0.123 0.000 0.000) 0.123 2.855 ( -0.041 0.000 0.000) 0.041 2.894 ( 0.047 0.000 0.000) 0.047 2.920 ( 1.388 0.000 0.000) 1.388 2.993 ( -2.675 0.000 0.000) 2.675 3.051 ( 3.089 0.000 0.000) 3.089 3.135 ( -2.975 0.000 0.000) 2.975 3.257 ( -0.503 0.000 0.000) 0.503 3.304 ( -1.710 0.000 0.000) 1.710 3.304 ( -1.710 0.000 0.000) 1.710 3.330 ( -0.736 0.000 0.000) 0.736 3.774 ( 0.928 0.000 0.000) 0.928 3.774 ( 0.928 0.000 0.000) 0.928 3.814 ( 4.793 0.000 0.000) 4.793 3.856 ( 1.003 0.000 0.000) 1.003 3.856 ( 1.003 0.000 0.000) 1.003 3.920 ( -1.110 0.000 0.000) 1.110 3.920 ( -1.110 0.000 0.000) 1.110 3.955 ( 1.418 0.000 0.000) 1.418 3.991 ( -1.930 0.000 0.000) 1.930 3.991 ( -1.930 0.000 0.000) 1.930 3.999 ( -0.949 0.000 0.000) 0.949 4.054 ( -3.199 0.000 0.000) 3.199 4.059 ( -3.105 0.000 0.000) 3.105 4.062 ( -0.581 0.000 0.000) 0.581 4.062 ( -0.581 0.000 0.000) 0.581 4.065 ( -1.097 0.000 0.000) 1.097 4.087 ( -0.878 0.000 0.000) 0.878 4.087 ( -0.878 0.000 0.000) 0.878 4.103 ( 0.052 0.000 0.000) 0.052 4.121 ( -1.417 0.000 0.000) 1.417 4.128 ( -1.559 0.000 0.000) 1.559 4.128 ( -1.559 0.000 0.000) 1.559 4.166 ( 0.662 0.000 0.000) 0.662 4.166 ( 0.662 0.000 0.000) 0.662 4.169 ( 1.574 0.000 0.000) 1.574 4.194 ( 0.638 0.000 0.000) 0.638 4.201 ( 0.424 0.000 0.000) 0.424 4.201 ( 0.424 0.000 0.000) 0.424 4.204 ( 2.626 0.000 0.000) 2.626 4.213 ( 0.805 0.000 0.000) 0.805 4.228 ( 1.753 0.000 0.000) 1.753 4.228 ( 1.753 0.000 0.000) 1.753 4.238 ( -0.146 0.000 0.000) 0.146 4.250 ( -0.554 0.000 0.000) 0.554 4.250 ( -0.554 0.000 0.000) 0.554 4.262 ( -2.164 0.000 0.000) 2.164 4.287 ( 0.019 0.000 0.000) 0.019 4.287 ( 0.019 0.000 0.000) 0.019 4.314 ( 0.605 0.000 0.000) 0.605 4.321 ( -0.120 0.000 0.000) 0.120 4.321 ( -0.120 0.000 0.000) 0.120 4.347 ( -2.310 0.000 0.000) 2.310 4.407 ( 1.642 0.000 0.000) 1.642 4.407 ( 1.642 0.000 0.000) 1.642 4.470 ( 0.579 0.000 0.000) 0.579 4.505 ( 0.282 0.000 0.000) 0.282 4.567 ( 2.867 0.000 0.000) 2.867 4.747 ( -4.132 0.000 0.000) 4.132 5.093 ( -0.981 0.000 0.000) 0.981 5.093 ( -0.981 0.000 0.000) 0.981 5.132 ( 2.866 0.000 0.000) 2.866 5.333 ( -6.321 0.000 0.000) 6.321 5.415 ( -0.190 0.000 0.000) 0.190 5.427 ( 0.683 0.000 0.000) 0.683 5.450 ( -1.230 0.000 0.000) 1.230 5.462 ( 0.338 0.000 0.000) 0.338 5.463 ( 0.721 0.000 0.000) 0.721 5.463 ( 0.721 0.000 0.000) 0.721 5.476 ( -1.033 0.000 0.000) 1.033 5.498 ( 1.746 0.000 0.000) 1.746 5.505 ( 1.693 0.000 0.000) 1.693 5.562 ( -2.099 0.000 0.000) 2.099 5.628 ( -4.262 0.000 0.000) 4.262 5.634 ( 0.051 0.000 0.000) 0.051 5.634 ( 0.051 0.000 0.000) 0.051 5.669 ( -3.855 0.000 0.000) 3.855 5.714 ( 1.312 0.000 0.000) 1.312 5.714 ( 1.312 0.000 0.000) 1.312 5.795 ( -0.357 0.000 0.000) 0.357 5.795 ( -0.357 0.000 0.000) 0.357 5.881 ( 8.585 0.000 0.000) 8.585 5.908 ( 5.850 0.000 0.000) 5.850 5.931 ( -1.196 0.000 0.000) 1.196 5.931 ( -1.196 0.000 0.000) 1.196 5.965 ( 1.715 0.000 0.000) 1.715 5.968 ( 1.959 0.000 0.000) 1.959 5.978 ( 1.014 0.000 0.000) 1.014 5.978 ( 1.014 0.000 0.000) 1.014 6.093 ( -3.495 0.000 0.000) 3.495 6.146 ( -4.115 0.000 0.000) 4.115 6.154 ( 0.776 0.000 0.000) 0.776 6.154 ( 0.776 0.000 0.000) 0.776 6.201 ( -0.850 0.000 0.000) 0.850 6.201 ( -0.850 0.000 0.000) 0.850 6.253 ( 2.384 0.000 0.000) 2.384 6.267 ( 2.453 0.000 0.000) 2.453 6.343 ( -0.559 0.000 0.000) 0.559 6.380 ( -1.216 0.000 0.000) 1.216 8.843 ( 0.500 0.000 0.000) 0.500 8.843 ( 0.500 0.000 0.000) 0.500 8.874 ( 1.615 0.000 0.000) 1.615 8.905 ( -0.134 0.000 0.000) 0.134 8.905 ( -0.134 0.000 0.000) 0.134 8.955 ( -1.546 0.000 0.000) 1.546 8.976 ( 0.635 0.000 0.000) 0.635 8.976 ( 0.635 0.000 0.000) 0.635 8.996 ( 1.149 0.000 0.000) 1.149 9.011 ( 0.259 0.000 0.000) 0.259 9.014 ( -0.459 0.000 0.000) 0.459 9.036 ( -1.398 0.000 0.000) 1.398 9.036 ( -1.398 0.000 0.000) 1.398 9.056 ( 0.524 0.000 0.000) 0.524 9.063 ( -0.224 0.000 0.000) 0.224 9.090 ( -1.899 0.000 0.000) 1.899 9.102 ( 0.425 0.000 0.000) 0.425 9.102 ( 0.425 0.000 0.000) 0.425 9.170 ( 1.977 0.000 0.000) 1.977 9.235 ( -0.836 0.000 0.000) 0.836 9.250 ( -1.004 0.000 0.000) 1.004 9.250 ( -1.004 0.000 0.000) 1.004 9.255 ( 1.129 0.000 0.000) 1.129 9.314 ( -1.442 0.000 0.000) 1.442 9.363 ( 3.154 0.000 0.000) 3.154 9.363 ( 3.154 0.000 0.000) 3.154 9.391 ( -0.127 0.000 0.000) 0.127 9.413 ( -1.253 0.000 0.000) 1.253 9.508 ( -2.902 0.000 0.000) 2.902 9.508 ( -2.902 0.000 0.000) 2.902 9.574 ( 3.276 0.000 0.000) 3.276 9.709 ( -2.452 0.000 0.000) 2.452 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.757 ( -0.000 0.000 0.000) 0.000 0.757 ( -0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.535 ( -10.076 0.000 0.000) 10.076 1.535 ( 10.076 0.000 0.000) 10.076 1.569 ( -13.146 0.000 0.000) 13.146 1.569 ( 13.146 0.000 0.000) 13.146 1.598 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.624 ( -7.118 0.000 0.000) 7.118 1.624 ( 7.118 0.000 0.000) 7.118 1.639 ( -2.493 0.000 0.000) 2.493 1.639 ( 2.493 0.000 0.000) 2.493 1.671 ( -3.087 0.000 0.000) 3.087 1.671 ( 3.087 0.000 0.000) 3.087 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.840 ( -0.523 0.000 0.000) 0.523 1.840 ( 0.523 0.000 0.000) 0.523 1.885 ( -0.283 0.000 0.000) 0.283 1.885 ( 0.283 0.000 0.000) 0.283 1.901 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.921 ( -0.262 0.000 0.000) 0.262 1.921 ( 0.262 0.000 0.000) 0.262 1.939 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.941 ( -2.200 0.000 0.000) 2.200 1.941 ( 2.200 0.000 0.000) 2.200 1.999 ( -3.448 0.000 0.000) 3.448 1.999 ( 3.448 0.000 0.000) 3.448 2.021 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.042 ( -2.094 0.000 0.000) 2.094 2.042 ( 2.094 0.000 0.000) 2.094 2.051 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.101 ( -1.066 0.000 0.000) 1.066 2.101 ( 1.066 0.000 0.000) 1.066 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.131 ( -2.357 0.000 0.000) 2.357 2.131 ( 2.357 0.000 0.000) 2.357 2.283 ( -4.301 0.000 0.000) 4.301 2.283 ( 4.301 0.000 0.000) 4.301 2.303 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.317 ( -3.233 0.000 0.000) 3.233 2.317 ( 3.233 0.000 0.000) 3.233 2.396 ( -0.000 0.000 0.000) 0.000 2.396 ( -0.000 0.000 0.000) 0.000 2.544 ( -3.077 0.000 0.000) 3.077 2.544 ( 3.077 0.000 0.000) 3.077 2.555 ( -0.000 0.000 0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.634 ( -0.079 0.000 0.000) 0.079 2.634 ( 0.079 0.000 0.000) 0.079 2.642 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.669 ( -5.108 0.000 0.000) 5.108 2.669 ( 5.108 0.000 0.000) 5.108 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.748 ( -1.867 0.000 0.000) 1.867 2.748 ( 1.867 0.000 0.000) 1.867 2.804 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.807 ( -3.655 0.000 0.000) 3.655 2.807 ( 3.655 0.000 0.000) 3.655 2.874 ( -3.524 0.000 0.000) 3.524 2.874 ( 3.524 0.000 0.000) 3.524 2.939 ( -1.094 0.000 0.000) 1.094 2.939 ( 1.094 0.000 0.000) 1.094 3.099 ( -1.540 0.000 0.000) 1.540 3.099 ( 1.540 0.000 0.000) 1.540 3.283 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.284 ( -3.162 0.000 0.000) 3.162 3.284 ( 3.162 0.000 0.000) 3.162 3.790 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.932 ( -6.961 0.000 0.000) 6.961 3.932 ( 6.961 0.000 0.000) 6.961 3.940 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.943 ( -0.000 0.000 0.000) 0.000 3.943 ( -0.000 0.000 0.000) 0.000 3.978 ( -0.917 0.000 0.000) 0.917 3.978 ( 0.917 0.000 0.000) 0.917 4.047 ( -0.709 0.000 0.000) 0.709 4.047 ( 0.709 0.000 0.000) 0.709 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.103 ( -0.000 0.000 0.000) 0.000 4.103 ( -0.000 0.000 0.000) 0.000 4.111 ( -0.536 0.000 0.000) 0.536 4.111 ( 0.536 0.000 0.000) 0.536 4.177 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.194 ( -0.970 0.000 0.000) 0.970 4.194 ( 0.970 0.000 0.000) 0.970 4.202 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.227 ( -0.057 0.000 0.000) 0.057 4.227 ( 0.057 0.000 0.000) 0.057 4.234 ( -0.507 0.000 0.000) 0.507 4.234 ( 0.507 0.000 0.000) 0.507 4.243 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.324 ( -0.428 0.000 0.000) 0.428 4.324 ( 0.428 0.000 0.000) 0.428 4.430 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.485 ( -1.087 0.000 0.000) 1.087 4.485 ( 1.087 0.000 0.000) 1.087 4.654 ( -5.116 0.000 0.000) 5.116 4.654 ( 5.116 0.000 0.000) 5.116 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.214 ( -5.518 0.000 0.000) 5.518 5.214 ( 5.518 0.000 0.000) 5.518 5.420 ( -0.920 0.000 0.000) 0.920 5.420 ( 0.920 0.000 0.000) 0.920 5.447 ( -1.101 0.000 0.000) 1.101 5.447 ( 1.101 0.000 0.000) 1.101 5.472 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.485 ( -1.380 0.000 0.000) 1.380 5.485 ( 1.380 0.000 0.000) 1.380 5.557 ( -3.226 0.000 0.000) 3.226 5.557 ( 3.226 0.000 0.000) 3.226 5.596 ( -3.613 0.000 0.000) 3.613 5.596 ( 3.613 0.000 0.000) 3.613 5.636 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.968 ( -0.128 0.000 0.000) 0.128 5.968 ( 0.128 0.000 0.000) 0.128 5.991 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.018 ( -2.158 0.000 0.000) 2.158 6.018 ( 2.158 0.000 0.000) 2.158 6.050 ( -4.748 0.000 0.000) 4.748 6.050 ( 4.748 0.000 0.000) 4.748 6.168 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.286 ( -0.781 0.000 0.000) 0.781 6.286 ( 0.781 0.000 0.000) 0.781 6.350 ( -1.534 0.000 0.000) 1.534 6.350 ( 1.534 0.000 0.000) 1.534 8.849 ( 0.000 0.000 0.000) 0.000 8.849 ( 0.000 0.000 0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 8.914 ( -2.361 0.000 0.000) 2.361 8.914 ( 2.361 0.000 0.000) 2.361 8.995 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.005 ( -0.389 0.000 0.000) 0.389 9.005 ( 0.389 0.000 0.000) 0.389 9.006 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.045 ( -2.321 0.000 0.000) 2.321 9.045 ( 2.321 0.000 0.000) 2.321 9.062 ( -0.234 0.000 0.000) 0.234 9.062 ( 0.234 0.000 0.000) 0.234 9.111 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.209 ( -1.809 0.000 0.000) 1.809 9.209 ( 1.809 0.000 0.000) 1.809 9.237 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.282 ( -1.668 0.000 0.000) 1.668 9.282 ( 1.668 0.000 0.000) 1.668 9.394 ( -0.560 0.000 0.000) 0.560 9.394 ( 0.560 0.000 0.000) 0.560 9.426 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.646 ( -3.831 0.000 0.000) 3.831 9.646 ( 3.831 0.000 0.000) 3.831 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 14.026 14.026 0.000) 19.836 0.683 ( 16.837 16.837 0.000) 23.811 1.064 ( 24.070 24.070 0.000) 34.040 1.104 ( 0.510 0.510 0.000) 0.722 1.124 ( -2.281 -2.281 0.000) 3.225 1.181 ( 0.082 0.082 0.000) 0.116 1.238 ( 2.291 2.291 0.000) 3.240 1.325 ( 4.997 4.997 0.000) 7.066 1.458 ( 0.684 0.684 0.000) 0.968 1.460 ( 10.423 10.423 0.000) 14.740 1.502 ( -3.454 -3.454 0.000) 4.885 1.526 ( 5.540 5.540 0.000) 7.834 1.555 ( -1.255 -1.255 0.000) 1.774 1.565 ( 3.507 3.507 0.000) 4.959 1.635 ( 2.295 2.295 0.000) 3.245 1.654 ( -6.198 -6.198 0.000) 8.765 1.656 ( -0.153 -0.153 0.000) 0.216 1.707 ( -0.832 -0.832 0.000) 1.176 1.719 ( -3.102 -3.102 0.000) 4.387 1.744 ( -2.330 -2.330 0.000) 3.294 1.754 ( -2.214 -2.214 0.000) 3.131 1.772 ( -0.754 -0.754 0.000) 1.066 1.782 ( -1.257 -1.257 0.000) 1.777 1.790 ( -1.282 -1.282 0.000) 1.814 1.809 ( -2.348 -2.348 0.000) 3.320 1.817 ( -2.257 -2.257 0.000) 3.191 1.820 ( -0.287 -0.287 0.000) 0.406 1.831 ( -0.198 -0.198 0.000) 0.281 1.848 ( 0.190 0.190 0.000) 0.269 1.858 ( -0.984 -0.984 0.000) 1.392 1.863 ( -0.490 -0.490 0.000) 0.693 1.866 ( 0.615 0.615 0.000) 0.870 1.877 ( -0.442 -0.442 0.000) 0.625 1.906 ( -1.097 -1.097 0.000) 1.551 1.917 ( -0.406 -0.406 0.000) 0.575 1.923 ( 0.892 0.892 0.000) 1.261 1.931 ( 0.225 0.225 0.000) 0.319 1.944 ( 0.825 0.825 0.000) 1.166 1.946 ( -0.250 -0.250 0.000) 0.354 1.951 ( 0.226 0.226 0.000) 0.320 1.963 ( -0.499 -0.499 0.000) 0.705 1.987 ( 2.088 2.088 0.000) 2.953 1.994 ( -0.156 -0.156 0.000) 0.221 2.010 ( 0.515 0.515 0.000) 0.728 2.014 ( -0.360 -0.360 0.000) 0.509 2.030 ( 0.498 0.498 0.000) 0.704 2.032 ( -2.036 -2.036 0.000) 2.880 2.053 ( 1.333 1.333 0.000) 1.885 2.065 ( 1.111 1.111 0.000) 1.571 2.070 ( -1.024 -1.024 0.000) 1.448 2.092 ( 0.114 0.114 0.000) 0.162 2.108 ( -1.947 -1.947 0.000) 2.754 2.116 ( -1.731 -1.731 0.000) 2.448 2.117 ( 0.138 0.138 0.000) 0.195 2.140 ( 1.032 1.032 0.000) 1.460 2.175 ( 0.511 0.511 0.000) 0.723 2.183 ( -1.748 -1.748 0.000) 2.472 2.205 ( -0.397 -0.397 0.000) 0.562 2.219 ( -1.495 -1.495 0.000) 2.114 2.221 ( -5.544 -5.544 0.000) 7.841 2.273 ( -3.287 -3.287 0.000) 4.648 2.279 ( -7.314 -7.314 0.000) 10.343 2.302 ( -0.614 -0.614 0.000) 0.868 2.347 ( 0.645 0.645 0.000) 0.912 2.359 ( 0.588 0.588 0.000) 0.831 2.390 ( -2.539 -2.539 0.000) 3.591 2.450 ( -0.259 -0.259 0.000) 0.366 2.519 ( -1.591 -1.591 0.000) 2.250 2.527 ( 3.288 3.288 0.000) 4.650 2.549 ( -1.190 -1.190 0.000) 1.682 2.577 ( 2.561 2.561 0.000) 3.622 2.596 ( 0.474 0.474 0.000) 0.671 2.596 ( 3.369 3.369 0.000) 4.765 2.601 ( 2.398 2.398 0.000) 3.392 2.638 ( 2.053 2.053 0.000) 2.903 2.652 ( -1.222 -1.222 0.000) 1.728 2.664 ( 1.147 1.147 0.000) 1.623 2.692 ( 1.572 1.572 0.000) 2.223 2.705 ( 1.825 1.825 0.000) 2.581 2.728 ( -0.111 -0.111 0.000) 0.157 2.743 ( 0.729 0.729 0.000) 1.030 2.744 ( 0.091 0.091 0.000) 0.128 2.769 ( 1.185 1.185 0.000) 1.676 2.773 ( -0.098 -0.098 0.000) 0.138 2.774 ( 0.927 0.927 0.000) 1.311 2.854 ( -0.193 -0.193 0.000) 0.273 2.893 ( 0.153 0.153 0.000) 0.216 2.893 ( 0.949 0.949 0.000) 1.342 2.911 ( 0.508 0.508 0.000) 0.718 3.007 ( -0.380 -0.380 0.000) 0.537 3.030 ( -1.041 -1.041 0.000) 1.473 3.114 ( -0.602 -0.602 0.000) 0.852 3.214 ( -4.342 -4.342 0.000) 6.141 3.262 ( -1.545 -1.545 0.000) 2.184 3.285 ( -1.645 -1.645 0.000) 2.327 3.342 ( -0.923 -0.923 0.000) 1.305 3.785 ( 1.057 1.057 0.000) 1.495 3.812 ( 2.005 2.005 0.000) 2.835 3.819 ( 2.298 2.298 0.000) 3.249 3.871 ( 0.992 0.992 0.000) 1.403 3.871 ( 1.147 1.147 0.000) 1.622 3.907 ( -0.433 -0.433 0.000) 0.612 3.916 ( -0.795 -0.795 0.000) 1.124 3.941 ( -0.712 -0.712 0.000) 1.007 3.963 ( -1.224 -1.224 0.000) 1.732 3.975 ( -2.163 -2.163 0.000) 3.059 4.013 ( -1.946 -1.946 0.000) 2.752 4.017 ( -1.926 -1.926 0.000) 2.724 4.017 ( -0.250 -0.250 0.000) 0.354 4.047 ( -1.912 -1.912 0.000) 2.704 4.052 ( -0.948 -0.948 0.000) 1.340 4.075 ( -0.871 -0.871 0.000) 1.232 4.083 ( 0.161 0.161 0.000) 0.228 4.093 ( -0.189 -0.189 0.000) 0.267 4.103 ( 0.387 0.387 0.000) 0.547 4.118 ( 0.302 0.302 0.000) 0.427 4.129 ( -0.312 -0.312 0.000) 0.441 4.142 ( -0.279 -0.279 0.000) 0.395 4.146 ( -0.028 -0.028 0.000) 0.040 4.162 ( 0.170 0.170 0.000) 0.241 4.178 ( 0.599 0.599 0.000) 0.847 4.188 ( -0.207 -0.207 0.000) 0.292 4.209 ( 0.417 0.417 0.000) 0.590 4.212 ( 0.432 0.432 0.000) 0.610 4.222 ( 1.353 1.353 0.000) 1.914 4.224 ( 0.613 0.613 0.000) 0.866 4.226 ( 0.712 0.712 0.000) 1.007 4.236 ( -0.204 -0.204 0.000) 0.289 4.236 ( -0.051 -0.051 0.000) 0.072 4.242 ( -0.820 -0.820 0.000) 1.160 4.266 ( -0.294 -0.294 0.000) 0.416 4.272 ( 0.187 0.187 0.000) 0.265 4.286 ( -0.295 -0.295 0.000) 0.418 4.297 ( 0.840 0.840 0.000) 1.187 4.302 ( 0.166 0.166 0.000) 0.235 4.302 ( -0.139 -0.139 0.000) 0.197 4.352 ( 1.779 1.779 0.000) 2.516 4.372 ( 0.125 0.125 0.000) 0.177 4.397 ( 1.297 1.297 0.000) 1.834 4.405 ( 0.468 0.468 0.000) 0.662 4.488 ( 0.166 0.166 0.000) 0.235 4.529 ( 1.274 1.274 0.000) 1.801 4.539 ( -0.797 -0.797 0.000) 1.128 4.698 ( -4.261 -4.261 0.000) 6.025 5.084 ( -0.685 -0.685 0.000) 0.969 5.119 ( 0.903 0.903 0.000) 1.277 5.122 ( 1.083 1.083 0.000) 1.532 5.322 ( -3.408 -3.408 0.000) 4.820 5.323 ( -3.519 -3.519 0.000) 4.977 5.413 ( -0.652 -0.652 0.000) 0.922 5.430 ( -1.847 -1.847 0.000) 2.613 5.460 ( -0.445 -0.445 0.000) 0.629 5.468 ( -0.151 -0.151 0.000) 0.214 5.470 ( 0.543 0.543 0.000) 0.768 5.482 ( 0.586 0.586 0.000) 0.829 5.504 ( 0.593 0.593 0.000) 0.838 5.504 ( 0.849 0.849 0.000) 1.201 5.522 ( -1.570 -1.570 0.000) 2.220 5.564 ( -2.410 -2.410 0.000) 3.409 5.607 ( -2.579 -2.579 0.000) 3.648 5.642 ( 0.281 0.281 0.000) 0.398 5.720 ( 1.661 1.661 0.000) 2.349 5.753 ( 1.634 1.634 0.000) 2.311 5.764 ( 2.171 2.171 0.000) 3.070 5.790 ( -0.379 -0.379 0.000) 0.536 5.817 ( 2.284 2.284 0.000) 3.230 5.911 ( -0.158 -0.158 0.000) 0.224 5.938 ( 4.363 4.363 0.000) 6.171 5.943 ( 1.533 1.533 0.000) 2.168 5.948 ( 0.668 0.668 0.000) 0.944 5.961 ( 0.270 0.270 0.000) 0.382 5.981 ( 0.995 0.995 0.000) 1.407 5.991 ( 2.252 2.252 0.000) 3.184 6.017 ( 1.854 1.854 0.000) 2.622 6.097 ( -1.184 -1.184 0.000) 1.674 6.097 ( -2.173 -2.173 0.000) 3.073 6.142 ( -0.157 -0.157 0.000) 0.222 6.160 ( -0.418 -0.418 0.000) 0.591 6.186 ( -1.335 -1.335 0.000) 1.888 6.196 ( -0.296 -0.296 0.000) 0.418 6.276 ( 1.356 1.356 0.000) 1.917 6.280 ( 1.532 1.532 0.000) 2.166 6.341 ( -0.085 -0.085 0.000) 0.120 6.380 ( -0.704 -0.704 0.000) 0.996 8.848 ( 0.360 0.360 0.000) 0.509 8.852 ( 0.735 0.735 0.000) 1.039 8.870 ( 0.449 0.449 0.000) 0.635 8.907 ( 0.145 0.145 0.000) 0.206 8.916 ( 0.366 0.366 0.000) 0.518 8.952 ( -0.617 -0.617 0.000) 0.873 8.966 ( -0.417 -0.417 0.000) 0.590 8.973 ( -0.037 -0.037 0.000) 0.053 8.986 ( -1.056 -1.056 0.000) 1.494 9.007 ( -0.149 -0.149 0.000) 0.211 9.018 ( -1.216 -1.216 0.000) 1.719 9.031 ( 0.348 0.348 0.000) 0.492 9.044 ( -0.200 -0.200 0.000) 0.283 9.049 ( 1.635 1.635 0.000) 2.312 9.078 ( 1.166 1.166 0.000) 1.649 9.091 ( -0.090 -0.090 0.000) 0.128 9.097 ( 0.245 0.245 0.000) 0.346 9.143 ( 0.576 0.576 0.000) 0.814 9.191 ( 1.267 1.267 0.000) 1.792 9.202 ( -1.182 -1.182 0.000) 1.671 9.234 ( -0.861 -0.861 0.000) 1.218 9.247 ( 0.129 0.129 0.000) 0.182 9.275 ( 0.281 0.281 0.000) 0.397 9.307 ( -0.757 -0.757 0.000) 1.070 9.368 ( 1.110 1.110 0.000) 1.570 9.381 ( 0.845 0.845 0.000) 1.195 9.398 ( 1.826 1.826 0.000) 2.583 9.400 ( -0.981 -0.981 0.000) 1.387 9.481 ( -2.619 -2.619 0.000) 3.704 9.536 ( -0.214 -0.214 0.000) 0.302 9.543 ( -0.176 -0.176 0.000) 0.249 9.669 ( -3.078 -3.078 0.000) 4.353 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 9.066 0.000) 9.066 0.855 ( -0.000 9.422 0.000) 9.422 0.947 ( 0.000 16.606 0.000) 16.606 0.975 ( -0.000 17.600 0.000) 17.600 1.265 ( 0.000 -9.409 0.000) 9.409 1.325 ( -0.000 -11.797 0.000) 11.797 1.408 ( 0.000 3.901 0.000) 3.901 1.458 ( 0.000 -7.748 0.000) 7.748 1.499 ( 0.000 -9.269 0.000) 9.269 1.520 ( 0.000 3.067 0.000) 3.067 1.569 ( 0.000 1.602 0.000) 1.602 1.580 ( -0.000 2.167 0.000) 2.167 1.608 ( -0.000 3.201 0.000) 3.201 1.624 ( 0.000 5.265 0.000) 5.265 1.639 ( 0.000 2.585 0.000) 2.585 1.646 ( -0.000 2.809 0.000) 2.809 1.654 ( -0.000 5.180 0.000) 5.180 1.679 ( 0.000 2.114 0.000) 2.114 1.690 ( 0.000 6.725 0.000) 6.725 1.704 ( -0.000 2.120 0.000) 2.120 1.711 ( 0.000 1.926 0.000) 1.926 1.730 ( 0.000 4.197 0.000) 4.197 1.742 ( -0.000 0.321 0.000) 0.321 1.747 ( 0.000 -3.399 0.000) 3.399 1.766 ( 0.000 -0.022 0.000) 0.022 1.787 ( 0.000 -4.276 0.000) 4.276 1.798 ( 0.000 0.374 0.000) 0.374 1.814 ( 0.000 2.331 0.000) 2.331 1.820 ( 0.000 1.208 0.000) 1.208 1.843 ( 0.000 -1.118 0.000) 1.118 1.862 ( 0.000 -0.410 0.000) 0.410 1.869 ( -0.000 -2.560 0.000) 2.560 1.870 ( 0.000 -0.021 0.000) 0.021 1.881 ( 0.000 -2.823 0.000) 2.823 1.906 ( 0.000 -0.843 0.000) 0.843 1.912 ( 0.000 0.135 0.000) 0.135 1.923 ( 0.000 -0.275 0.000) 0.275 1.941 ( 0.000 3.022 0.000) 3.022 1.943 ( 0.000 1.638 0.000) 1.638 1.944 ( 0.000 0.310 0.000) 0.310 1.958 ( -0.000 -1.006 0.000) 1.006 1.968 ( -0.000 1.031 0.000) 1.031 1.974 ( 0.000 0.947 0.000) 0.947 1.981 ( 0.000 -1.095 0.000) 1.095 2.007 ( 0.000 -0.176 0.000) 0.176 2.013 ( 0.000 -1.818 0.000) 1.818 2.031 ( 0.000 -1.945 0.000) 1.945 2.038 ( 0.000 -0.222 0.000) 0.222 2.058 ( 0.000 -0.823 0.000) 0.823 2.062 ( -0.000 -0.318 0.000) 0.318 2.084 ( 0.000 -2.283 0.000) 2.283 2.096 ( 0.000 3.759 0.000) 3.759 2.116 ( 0.000 0.847 0.000) 0.847 2.129 ( 0.000 1.666 0.000) 1.666 2.139 ( 0.000 2.373 0.000) 2.373 2.145 ( -0.000 -4.599 0.000) 4.599 2.151 ( 0.000 0.693 0.000) 0.693 2.176 ( 0.000 2.929 0.000) 2.929 2.183 ( 0.000 1.227 0.000) 1.227 2.235 ( 0.000 -4.612 0.000) 4.612 2.239 ( -0.000 -4.249 0.000) 4.249 2.300 ( 0.000 0.388 0.000) 0.388 2.303 ( 0.000 -1.291 0.000) 1.291 2.330 ( 0.000 -8.594 0.000) 8.594 2.381 ( 0.000 -4.596 0.000) 4.596 2.408 ( 0.000 -7.438 0.000) 7.438 2.455 ( 0.000 -5.408 0.000) 5.408 2.462 ( 0.000 2.263 0.000) 2.263 2.525 ( 0.000 -1.174 0.000) 1.174 2.582 ( 0.000 2.593 0.000) 2.593 2.584 ( -0.000 1.707 0.000) 1.707 2.586 ( 0.000 1.989 0.000) 1.989 2.633 ( 0.000 3.575 0.000) 3.575 2.645 ( -0.000 1.676 0.000) 1.676 2.650 ( 0.000 -0.623 0.000) 0.623 2.674 ( 0.000 1.166 0.000) 1.166 2.677 ( 0.000 1.888 0.000) 1.888 2.705 ( 0.000 2.997 0.000) 2.997 2.713 ( 0.000 2.277 0.000) 2.277 2.727 ( 0.000 2.992 0.000) 2.992 2.741 ( 0.000 -0.273 0.000) 0.273 2.756 ( 0.000 0.679 0.000) 0.679 2.771 ( 0.000 -1.356 0.000) 1.356 2.789 ( 0.000 -0.992 0.000) 0.992 2.825 ( -0.000 0.829 0.000) 0.829 2.826 ( 0.000 0.304 0.000) 0.304 2.892 ( 0.000 1.908 0.000) 1.908 2.905 ( 0.000 1.476 0.000) 1.476 2.931 ( -0.000 -0.202 0.000) 0.202 2.938 ( 0.000 0.296 0.000) 0.296 3.059 ( 0.000 -3.663 0.000) 3.663 3.115 ( 0.000 2.284 0.000) 2.284 3.149 ( 0.000 -8.089 0.000) 8.089 3.260 ( 0.000 -2.053 0.000) 2.053 3.263 ( 0.000 -1.733 0.000) 1.733 3.312 ( 0.000 -1.978 0.000) 1.978 3.803 ( 0.000 1.287 0.000) 1.287 3.826 ( 0.000 3.401 0.000) 3.401 3.858 ( 0.000 0.753 0.000) 0.753 3.867 ( 0.000 1.391 0.000) 1.391 3.898 ( 0.000 -1.006 0.000) 1.006 3.914 ( 0.000 -0.958 0.000) 0.958 3.926 ( -0.000 -1.208 0.000) 1.208 3.931 ( 0.000 -0.868 0.000) 0.868 3.944 ( -0.000 -2.506 0.000) 2.506 3.954 ( 0.000 -0.921 0.000) 0.921 3.965 ( -0.000 -0.281 0.000) 0.281 3.980 ( 0.000 0.066 0.000) 0.066 4.022 ( 0.000 -1.365 0.000) 1.365 4.023 ( 0.000 -1.052 0.000) 1.052 4.038 ( 0.000 -0.871 0.000) 0.871 4.061 ( 0.000 -0.091 0.000) 0.091 4.087 ( 0.000 0.196 0.000) 0.196 4.094 ( 0.000 -0.427 0.000) 0.427 4.111 ( 0.000 1.229 0.000) 1.229 4.118 ( 0.000 1.103 0.000) 1.103 4.128 ( 0.000 0.865 0.000) 0.865 4.133 ( 0.000 1.023 0.000) 1.023 4.147 ( 0.000 -2.035 0.000) 2.035 4.172 ( 0.000 0.128 0.000) 0.128 4.188 ( 0.000 0.291 0.000) 0.291 4.202 ( -0.000 0.062 0.000) 0.062 4.203 ( 0.000 0.290 0.000) 0.290 4.212 ( 0.000 -0.215 0.000) 0.215 4.214 ( 0.000 0.323 0.000) 0.323 4.226 ( 0.000 0.034 0.000) 0.034 4.228 ( 0.000 0.308 0.000) 0.308 4.232 ( 0.000 -1.249 0.000) 1.249 4.243 ( -0.000 0.438 0.000) 0.438 4.251 ( 0.000 -0.717 0.000) 0.717 4.255 ( 0.000 0.644 0.000) 0.644 4.277 ( -0.000 -1.221 0.000) 1.221 4.278 ( 0.000 1.068 0.000) 1.068 4.294 ( 0.000 -0.507 0.000) 0.507 4.308 ( 0.000 0.347 0.000) 0.347 4.321 ( 0.000 1.904 0.000) 1.904 4.360 ( 0.000 3.273 0.000) 3.273 4.366 ( 0.000 3.039 0.000) 3.039 4.421 ( 0.000 -0.805 0.000) 0.805 4.429 ( 0.000 0.477 0.000) 0.477 4.487 ( 0.000 0.179 0.000) 0.179 4.493 ( 0.000 0.873 0.000) 0.873 4.601 ( 0.000 -5.006 0.000) 5.006 4.618 ( 0.000 -3.052 0.000) 3.052 5.076 ( 0.000 -0.410 0.000) 0.410 5.110 ( 0.000 2.954 0.000) 2.954 5.202 ( 0.000 -0.942 0.000) 0.942 5.203 ( -0.000 -0.717 0.000) 0.717 5.322 ( 0.000 -7.460 0.000) 7.460 5.404 ( 0.000 -1.496 0.000) 1.496 5.408 ( -0.000 -2.039 0.000) 2.039 5.452 ( 0.000 0.371 0.000) 0.371 5.463 ( 0.000 -0.657 0.000) 0.657 5.482 ( 0.000 -0.397 0.000) 0.397 5.490 ( 0.000 0.900 0.000) 0.900 5.507 ( 0.000 1.192 0.000) 1.192 5.517 ( -0.000 -1.861 0.000) 1.861 5.519 ( 0.000 -0.936 0.000) 0.936 5.555 ( -0.000 -1.728 0.000) 1.728 5.561 ( 0.000 -1.795 0.000) 1.795 5.645 ( 0.000 0.228 0.000) 0.228 5.748 ( 0.000 1.529 0.000) 1.529 5.751 ( 0.000 4.802 0.000) 4.802 5.772 ( 0.000 1.304 0.000) 1.304 5.792 ( 0.000 1.327 0.000) 1.327 5.851 ( 0.000 4.677 0.000) 4.677 5.902 ( 0.000 -1.080 0.000) 1.080 5.935 ( 0.000 1.597 0.000) 1.597 5.964 ( 0.000 -0.258 0.000) 0.258 5.975 ( 0.000 -0.738 0.000) 0.738 5.993 ( 0.000 -0.537 0.000) 0.537 6.014 ( 0.000 1.406 0.000) 1.406 6.029 ( 0.000 2.882 0.000) 2.882 6.045 ( -0.000 -0.327 0.000) 0.327 6.057 ( 0.000 2.454 0.000) 2.454 6.058 ( -0.000 1.046 0.000) 1.046 6.152 ( 0.000 -1.201 0.000) 1.201 6.161 ( -0.002 -1.829 0.000) 1.829 6.161 ( 0.002 -0.480 0.000) 0.480 6.189 ( 0.000 -0.052 0.000) 0.052 6.292 ( 0.000 0.527 0.000) 0.527 6.299 ( 0.000 1.279 0.000) 1.279 6.354 ( 0.000 0.032 0.000) 0.032 6.355 ( -0.000 0.130 0.000) 0.130 8.851 ( 0.000 0.182 0.000) 0.182 8.860 ( 0.000 1.067 0.000) 1.067 8.883 ( 0.000 -0.749 0.000) 0.749 8.909 ( 0.000 0.455 0.000) 0.455 8.919 ( 0.000 0.210 0.000) 0.210 8.936 ( 0.000 0.995 0.000) 0.995 8.963 ( 0.000 -1.149 0.000) 1.149 8.978 ( 0.000 -0.803 0.000) 0.803 8.986 ( -0.000 -0.771 0.000) 0.771 8.987 ( 0.000 -1.387 0.000) 1.387 9.003 ( 0.000 -1.650 0.000) 1.650 9.030 ( 0.000 1.131 0.000) 1.131 9.047 ( 0.000 -0.214 0.000) 0.214 9.076 ( 0.000 1.375 0.000) 1.375 9.081 ( -0.000 2.110 0.000) 2.110 9.100 ( -0.000 3.552 0.000) 3.552 9.103 ( 0.000 -0.578 0.000) 0.578 9.131 ( 0.000 1.666 0.000) 1.666 9.192 ( 0.000 -1.221 0.000) 1.221 9.213 ( 0.000 0.268 0.000) 0.268 9.217 ( -0.000 -1.329 0.000) 1.329 9.253 ( 0.000 0.912 0.000) 0.912 9.273 ( 0.000 -0.822 0.000) 0.822 9.297 ( 0.000 0.851 0.000) 0.851 9.386 ( -0.000 -0.500 0.000) 0.500 9.386 ( 0.000 -0.581 0.000) 0.581 9.406 ( 0.000 -1.806 0.000) 1.806 9.429 ( 0.000 -1.546 0.000) 1.546 9.455 ( -0.000 2.736 0.000) 2.736 9.473 ( 0.000 2.408 0.000) 2.408 9.603 ( 0.000 -3.817 0.000) 3.817 9.605 ( -0.000 -3.585 0.000) 3.585 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.096 ( -0.000 -0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.305 ( -0.000 -0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.675 ( -0.000 -0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.712 ( -0.000 -0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.817 ( -0.000 -0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.820 ( -0.000 -0.000 0.000) 0.000 1.833 ( -0.000 -0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.884 ( -0.000 -0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.964 ( -0.000 -0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 -0.000 0.000) 0.000 1.984 ( -0.000 -0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.004 ( -0.000 -0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.043 ( -0.000 -0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.183 ( -0.000 -0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.189 ( -0.000 -0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.401 ( -0.000 -0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.766 ( -0.000 -0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.768 ( -0.000 -0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.977 ( -0.000 -0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.882 ( -0.000 -0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.236 ( -0.000 -0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.196 ( -0.000 -0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.198 ( -0.000 -0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.526 ( -0.000 -0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.886 ( -0.000 -0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.952 ( -0.000 -0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.162 ( -0.000 -0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 8.916 ( 0.000 0.000 0.000) 0.000 8.947 ( 0.000 0.000 0.000) 0.000 8.964 ( -0.000 -0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 8.976 ( 0.000 0.000 0.000) 0.000 8.976 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.152 ( -0.000 -0.000 0.000) 0.000 9.152 ( 0.000 0.000 0.000) 0.000 9.167 ( 0.000 0.000 0.000) 0.000 9.203 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.262 ( 0.000 0.000 0.000) 0.000 9.262 ( 0.000 0.000 0.000) 0.000 9.305 ( 0.000 0.000 0.000) 0.000 9.378 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 9.534 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 12.386 12.386 12.386) 21.453 0.774 ( 12.386 12.386 12.386) 21.453 1.183 ( 1.352 1.352 1.352) 2.341 1.183 ( 1.352 1.352 1.352) 2.341 1.209 ( 1.795 1.795 1.795) 3.109 1.268 ( 20.341 20.341 20.341) 35.232 1.272 ( 1.749 1.749 1.749) 3.029 1.337 ( 2.371 2.371 2.371) 4.106 1.337 ( 2.371 2.371 2.371) 4.106 1.482 ( -2.597 -2.597 -2.597) 4.498 1.533 ( 1.678 1.678 1.678) 2.906 1.533 ( 1.678 1.678 1.678) 2.906 1.571 ( -1.491 -1.491 -1.491) 2.583 1.571 ( -1.491 -1.491 -1.491) 2.583 1.632 ( 3.410 3.410 3.410) 5.907 1.649 ( 0.610 0.610 0.610) 1.056 1.675 ( -1.895 -1.895 -1.895) 3.282 1.675 ( -1.895 -1.895 -1.895) 3.282 1.684 ( -3.407 -3.407 -3.407) 5.902 1.712 ( -0.120 -0.120 -0.120) 0.208 1.712 ( -0.120 -0.120 -0.120) 0.208 1.757 ( -2.223 -2.223 -2.223) 3.851 1.757 ( -2.223 -2.223 -2.223) 3.851 1.783 ( -1.228 -1.228 -1.228) 2.126 1.783 ( -1.228 -1.228 -1.228) 2.126 1.829 ( 0.071 0.071 0.071) 0.122 1.829 ( 0.071 0.071 0.071) 0.122 1.830 ( 0.467 0.467 0.467) 0.810 1.837 ( -0.245 -0.245 -0.245) 0.424 1.857 ( -0.961 -0.961 -0.961) 1.665 1.857 ( -0.961 -0.961 -0.961) 1.665 1.886 ( -0.936 -0.936 -0.936) 1.621 1.887 ( 0.015 0.015 0.015) 0.026 1.887 ( 0.015 0.015 0.015) 0.026 1.915 ( -0.649 -0.649 -0.649) 1.124 1.915 ( -0.649 -0.649 -0.649) 1.124 1.923 ( -0.637 -0.637 -0.637) 1.104 1.946 ( -0.269 -0.269 -0.269) 0.466 1.946 ( -0.269 -0.269 -0.269) 0.466 1.960 ( -1.109 -1.109 -1.109) 1.920 1.974 ( -1.560 -1.560 -1.560) 2.703 1.980 ( 0.173 0.173 0.173) 0.299 1.980 ( 0.173 0.173 0.173) 0.299 2.010 ( -0.784 -0.784 -0.784) 1.359 2.029 ( 1.803 1.803 1.803) 3.123 2.033 ( 0.845 0.845 0.845) 1.464 2.033 ( 0.845 0.845 0.845) 1.464 2.054 ( 1.621 1.621 1.621) 2.808 2.077 ( 1.419 1.419 1.419) 2.458 2.077 ( 1.419 1.419 1.419) 2.458 2.107 ( 0.593 0.593 0.593) 1.027 2.107 ( 0.593 0.593 0.593) 1.027 2.111 ( -0.085 -0.085 -0.085) 0.146 2.133 ( 0.495 0.495 0.495) 0.857 2.133 ( 0.495 0.495 0.495) 0.857 2.153 ( -0.085 -0.085 -0.085) 0.147 2.214 ( -0.372 -0.372 -0.372) 0.644 2.214 ( -0.372 -0.372 -0.372) 0.644 2.218 ( -2.812 -2.812 -2.812) 4.871 2.256 ( -0.543 -0.543 -0.543) 0.940 2.268 ( -2.123 -2.123 -2.123) 3.676 2.268 ( -2.123 -2.123 -2.123) 3.676 2.321 ( -0.669 -0.669 -0.669) 1.159 2.321 ( -0.669 -0.669 -0.669) 1.159 2.350 ( -1.493 -1.493 -1.493) 2.585 2.350 ( -1.493 -1.493 -1.493) 2.585 2.406 ( -1.178 -1.178 -1.178) 2.041 2.418 ( -0.816 -0.816 -0.816) 1.414 2.549 ( -0.603 -0.603 -0.603) 1.045 2.549 ( -0.603 -0.603 -0.603) 1.045 2.610 ( 2.912 2.912 2.912) 5.044 2.622 ( 1.867 1.867 1.867) 3.233 2.622 ( 1.867 1.867 1.867) 3.233 2.624 ( -0.830 -0.830 -0.830) 1.437 2.638 ( 1.989 1.989 1.989) 3.445 2.675 ( 2.038 2.038 2.038) 3.530 2.675 ( 2.038 2.038 2.038) 3.530 2.695 ( 1.244 1.244 1.244) 2.154 2.708 ( -0.570 -0.570 -0.570) 0.988 2.708 ( -0.570 -0.570 -0.570) 0.988 2.745 ( 0.628 0.628 0.628) 1.088 2.745 ( 0.628 0.628 0.628) 1.088 2.746 ( -0.668 -0.668 -0.668) 1.158 2.792 ( 0.273 0.273 0.273) 0.472 2.792 ( 0.273 0.273 0.273) 0.472 2.882 ( -0.926 -0.926 -0.926) 1.604 2.882 ( -0.912 -0.912 -0.912) 1.579 2.882 ( 1.208 1.208 1.208) 2.092 2.908 ( 0.316 0.316 0.316) 0.547 3.025 ( 0.024 0.024 0.024) 0.041 3.025 ( 0.024 0.024 0.024) 0.041 3.070 ( -1.985 -1.985 -1.985) 3.439 3.212 ( -1.899 -1.899 -1.899) 3.289 3.224 ( -3.205 -3.205 -3.205) 5.552 3.224 ( -3.205 -3.205 -3.205) 5.552 3.328 ( -2.199 -2.199 -2.199) 3.808 3.813 ( 1.215 1.215 1.215) 2.104 3.813 ( 1.215 1.215 1.215) 2.104 3.830 ( 1.743 1.743 1.743) 3.018 3.883 ( 0.897 0.897 0.897) 1.553 3.883 ( 0.897 0.897 0.897) 1.553 3.918 ( -0.145 -0.145 -0.145) 0.251 3.918 ( -0.145 -0.145 -0.145) 0.251 3.922 ( -0.604 -0.604 -0.604) 1.046 3.962 ( -0.971 -0.971 -0.971) 1.682 3.962 ( -0.971 -0.971 -0.971) 1.682 3.988 ( -1.598 -1.598 -1.598) 2.768 3.988 ( -1.598 -1.598 -1.598) 2.768 3.989 ( -1.648 -1.648 -1.648) 2.855 4.005 ( -2.241 -2.241 -2.241) 3.881 4.045 ( -1.824 -1.824 -1.824) 3.159 4.045 ( -1.824 -1.824 -1.824) 3.159 4.082 ( 0.242 0.242 0.242) 0.419 4.119 ( 0.410 0.410 0.410) 0.711 4.119 ( 0.410 0.410 0.410) 0.711 4.127 ( 1.637 1.637 1.637) 2.836 4.127 ( 0.942 0.942 0.942) 1.631 4.167 ( 0.687 0.687 0.687) 1.190 4.168 ( 0.678 0.678 0.678) 1.175 4.168 ( 0.678 0.678 0.678) 1.175 4.192 ( 0.315 0.315 0.315) 0.546 4.193 ( 0.476 0.476 0.476) 0.825 4.193 ( 0.476 0.476 0.476) 0.825 4.215 ( 0.178 0.178 0.178) 0.308 4.215 ( 0.178 0.178 0.178) 0.308 4.226 ( -0.562 -0.562 -0.562) 0.974 4.230 ( 0.169 0.169 0.169) 0.293 4.230 ( 0.169 0.169 0.169) 0.293 4.243 ( -0.370 -0.370 -0.370) 0.641 4.260 ( -0.093 -0.093 -0.093) 0.161 4.260 ( -0.093 -0.093 -0.093) 0.161 4.270 ( 0.216 0.216 0.216) 0.374 4.291 ( 0.575 0.575 0.575) 0.995 4.291 ( 0.575 0.575 0.575) 0.995 4.329 ( 1.052 1.052 1.052) 1.823 4.329 ( 1.052 1.052 1.052) 1.823 4.347 ( 0.424 0.424 0.424) 0.735 4.389 ( 0.359 0.359 0.359) 0.622 4.399 ( 0.912 0.912 0.912) 1.580 4.399 ( 0.912 0.912 0.912) 1.580 4.507 ( -2.025 -2.025 -2.025) 3.507 4.511 ( -0.082 -0.082 -0.082) 0.142 4.511 ( -0.082 -0.082 -0.082) 0.142 4.652 ( -4.109 -4.109 -4.109) 7.116 5.111 ( 0.543 0.543 0.543) 0.940 5.114 ( 0.615 0.615 0.615) 1.065 5.114 ( 0.615 0.615 0.615) 1.065 5.322 ( -2.215 -2.215 -2.215) 3.837 5.324 ( -2.361 -2.361 -2.361) 4.090 5.324 ( -2.361 -2.361 -2.361) 4.090 5.428 ( -1.338 -1.338 -1.338) 2.318 5.428 ( -1.338 -1.338 -1.338) 2.318 5.437 ( -1.494 -1.494 -1.494) 2.587 5.437 ( -1.494 -1.494 -1.494) 2.587 5.509 ( 0.547 0.547 0.547) 0.947 5.509 ( 0.442 0.442 0.442) 0.766 5.509 ( 0.442 0.442 0.442) 0.766 5.516 ( -0.636 -0.636 -0.636) 1.101 5.516 ( -0.636 -0.636 -0.636) 1.101 5.579 ( -2.060 -2.060 -2.060) 3.568 5.724 ( 2.681 2.681 2.681) 4.643 5.761 ( 1.934 1.934 1.934) 3.350 5.761 ( 1.934 1.934 1.934) 3.350 5.797 ( 1.410 1.410 1.410) 2.443 5.797 ( 1.410 1.410 1.410) 2.443 5.827 ( 0.445 0.445 0.445) 0.771 5.923 ( 0.483 0.483 0.483) 0.836 5.923 ( 0.483 0.483 0.483) 0.836 5.943 ( -0.417 -0.417 -0.417) 0.722 5.980 ( 1.524 1.524 1.524) 2.640 5.980 ( 1.524 1.524 1.524) 2.640 6.000 ( 1.098 1.098 1.098) 1.902 6.013 ( 1.325 1.325 1.325) 2.295 6.013 ( 1.325 1.325 1.325) 2.295 6.088 ( -1.255 -1.255 -1.255) 2.173 6.088 ( -1.255 -1.255 -1.255) 2.173 6.140 ( 0.971 0.971 0.971) 1.682 6.176 ( 0.437 0.437 0.437) 0.757 6.176 ( 0.437 0.437 0.437) 0.757 6.201 ( -0.409 -0.409 -0.409) 0.709 6.286 ( 0.760 0.760 0.760) 1.317 6.286 ( 0.760 0.760 0.760) 1.317 6.336 ( -0.355 -0.355 -0.355) 0.616 6.372 ( -1.069 -1.069 -1.069) 1.851 8.857 ( 0.581 0.581 0.581) 1.007 8.857 ( 0.581 0.581 0.581) 1.007 8.868 ( 0.281 0.281 0.281) 0.486 8.912 ( 0.112 0.112 0.112) 0.193 8.912 ( 0.112 0.112 0.112) 0.193 8.946 ( -0.670 -0.670 -0.670) 1.161 8.970 ( 0.078 0.078 0.078) 0.135 8.970 ( 0.078 0.078 0.078) 0.135 9.010 ( -0.233 -0.233 -0.233) 0.403 9.011 ( -0.881 -0.881 -0.881) 1.526 9.011 ( -0.881 -0.881 -0.881) 1.526 9.023 ( 0.006 0.006 0.006) 0.010 9.023 ( 0.006 0.006 0.006) 0.010 9.029 ( 1.012 1.012 1.012) 1.753 9.091 ( -0.345 -0.345 -0.345) 0.598 9.091 ( -0.345 -0.345 -0.345) 0.598 9.114 ( 2.302 2.302 2.302) 3.988 9.167 ( 1.040 1.040 1.040) 1.801 9.203 ( -0.461 -0.461 -0.461) 0.799 9.203 ( -0.461 -0.461 -0.461) 0.799 9.215 ( 1.236 1.236 1.236) 2.140 9.266 ( -0.069 -0.069 -0.069) 0.119 9.266 ( -0.069 -0.069 -0.069) 0.119 9.298 ( -0.861 -0.861 -0.861) 1.491 9.388 ( 1.273 1.273 1.273) 2.205 9.388 ( 1.273 1.273 1.273) 2.205 9.390 ( -0.718 -0.718 -0.718) 1.244 9.391 ( 0.150 0.150 0.150) 0.260 9.507 ( -1.011 -1.011 -1.011) 1.751 9.507 ( -1.011 -1.011 -1.011) 1.751 9.512 ( -1.261 -1.261 -1.261) 2.185 9.632 ( -3.091 -3.091 -3.091) 5.353 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -10.266 9.822 9.822) 17.273 0.975 ( 10.266 9.822 9.822) 17.273 1.062 ( -11.999 10.547 10.547) 19.143 1.062 ( 11.999 10.547 10.547) 19.143 1.321 ( -2.218 -1.178 -1.178) 2.774 1.321 ( 2.218 -1.178 -1.178) 2.774 1.394 ( -2.850 -1.542 -1.542) 3.589 1.394 ( 2.850 -1.542 -1.542) 3.589 1.491 ( -2.143 -2.832 -2.832) 4.543 1.491 ( 2.143 -2.832 -2.832) 4.543 1.530 ( -2.688 -3.072 -3.072) 5.109 1.530 ( 2.688 -3.072 -3.072) 5.109 1.609 ( -0.014 -0.611 -0.611) 0.864 1.609 ( 0.014 -0.611 -0.611) 0.864 1.640 ( -3.465 -0.100 -0.100) 3.468 1.640 ( 3.465 -0.100 -0.100) 3.468 1.678 ( -1.825 1.153 1.153) 2.447 1.678 ( 1.825 1.153 1.153) 2.447 1.713 ( -0.514 -0.012 -0.012) 0.514 1.713 ( 0.514 -0.012 -0.012) 0.514 1.731 ( -0.047 -0.656 -0.656) 0.929 1.731 ( 0.047 -0.656 -0.656) 0.929 1.761 ( -14.514 4.327 4.327) 15.751 1.761 ( 14.514 4.327 4.327) 15.751 1.785 ( -4.878 1.218 1.218) 5.173 1.785 ( 4.878 1.218 1.218) 5.173 1.810 ( -0.788 1.182 1.182) 1.848 1.810 ( 0.788 1.182 1.182) 1.848 1.841 ( -1.203 0.109 0.109) 1.213 1.841 ( 1.203 0.109 0.109) 1.213 1.858 ( -0.415 -0.636 -0.636) 0.990 1.858 ( 0.415 -0.636 -0.636) 0.990 1.880 ( -0.754 0.444 0.444) 0.981 1.880 ( 0.754 0.444 0.444) 0.981 1.893 ( -2.079 -1.000 -1.000) 2.515 1.893 ( 2.079 -1.000 -1.000) 2.515 1.908 ( -0.216 -1.094 -1.094) 1.563 1.908 ( 0.216 -1.094 -1.094) 1.563 1.932 ( -1.213 -1.343 -1.343) 2.254 1.932 ( 1.213 -1.343 -1.343) 2.254 1.968 ( -1.333 0.168 0.168) 1.354 1.968 ( 1.333 0.168 0.168) 1.354 1.985 ( -0.003 0.911 0.911) 1.289 1.985 ( 0.003 0.911 0.911) 1.289 2.022 ( -1.757 1.052 1.052) 2.302 2.022 ( 1.757 1.052 1.052) 2.302 2.038 ( -2.133 2.384 2.384) 3.989 2.038 ( 2.133 2.384 2.384) 3.989 2.089 ( -0.025 1.164 1.164) 1.647 2.089 ( 0.025 1.164 1.164) 1.647 2.099 ( -1.406 0.499 0.499) 1.574 2.099 ( 1.406 0.499 0.499) 1.574 2.138 ( -1.323 1.417 1.417) 2.402 2.138 ( 1.323 1.417 1.417) 2.402 2.151 ( -2.333 0.351 0.351) 2.386 2.151 ( 2.333 0.351 0.351) 2.386 2.183 ( -1.338 1.204 1.204) 2.165 2.183 ( 1.338 1.204 1.204) 2.165 2.210 ( -1.136 -0.480 -0.480) 1.324 2.210 ( 1.136 -0.480 -0.480) 1.324 2.244 ( -0.005 -0.916 -0.916) 1.296 2.244 ( 0.005 -0.916 -0.916) 1.296 2.331 ( -0.058 -1.689 -1.689) 2.390 2.331 ( 0.058 -1.689 -1.689) 2.390 2.375 ( -0.690 -1.258 -1.258) 1.909 2.375 ( 0.690 -1.258 -1.258) 1.909 2.451 ( -1.768 -2.998 -2.998) 4.594 2.451 ( 1.768 -2.998 -2.998) 4.594 2.490 ( -1.964 -3.124 -3.124) 4.835 2.490 ( 1.964 -3.124 -3.124) 4.835 2.625 ( -0.012 2.711 2.711) 3.833 2.625 ( 0.012 2.711 2.711) 3.833 2.636 ( -1.915 2.099 2.099) 3.533 2.636 ( 1.915 2.099 2.099) 3.533 2.688 ( -0.913 1.331 1.331) 2.092 2.688 ( 0.913 1.331 1.331) 2.092 2.697 ( -1.279 -0.038 -0.038) 1.280 2.697 ( 1.279 -0.038 -0.038) 1.280 2.728 ( -0.000 0.295 0.295) 0.417 2.728 ( 0.000 0.295 0.295) 0.417 2.740 ( -1.703 0.376 0.376) 1.784 2.740 ( 1.703 0.376 0.376) 1.784 2.775 ( -0.974 -0.614 -0.614) 1.306 2.775 ( 0.974 -0.614 -0.614) 1.306 2.826 ( -3.180 -0.217 -0.217) 3.195 2.826 ( 3.180 -0.217 -0.217) 3.195 2.894 ( -1.758 -1.066 -1.066) 2.316 2.894 ( 1.758 -1.066 -1.066) 2.316 2.938 ( -4.226 1.291 1.291) 4.603 2.938 ( 4.226 1.291 1.291) 4.603 3.075 ( -0.474 -0.807 -0.807) 1.235 3.075 ( 0.474 -0.807 -0.807) 1.235 3.151 ( -0.027 -3.409 -3.409) 4.820 3.151 ( 0.027 -3.409 -3.409) 4.820 3.264 ( -3.581 -3.685 -3.685) 6.324 3.264 ( 3.581 -3.685 -3.685) 6.324 3.829 ( -0.185 1.465 1.465) 2.080 3.829 ( 0.185 1.465 1.465) 2.080 3.867 ( -1.354 0.752 0.752) 1.722 3.867 ( 1.354 0.752 0.752) 1.722 3.905 ( -0.857 -0.032 -0.032) 0.859 3.905 ( 0.857 -0.032 -0.032) 0.859 3.928 ( -0.693 -0.646 -0.646) 1.147 3.928 ( 0.693 -0.646 -0.646) 1.147 3.949 ( -0.673 -0.560 -0.560) 1.039 3.949 ( 0.673 -0.560 -0.560) 1.039 3.956 ( -0.096 -0.672 -0.672) 0.956 3.956 ( 0.096 -0.672 -0.672) 0.956 3.987 ( -0.396 -2.150 -2.150) 3.066 3.987 ( 0.396 -2.150 -2.150) 3.066 4.021 ( -0.159 -2.242 -2.242) 3.174 4.021 ( 0.159 -2.242 -2.242) 3.174 4.097 ( -1.224 0.884 0.884) 1.750 4.097 ( 1.224 0.884 0.884) 1.750 4.141 ( -0.914 0.987 0.987) 1.669 4.141 ( 0.914 0.987 0.987) 1.669 4.148 ( -0.043 1.636 1.636) 2.314 4.148 ( 0.043 1.636 1.636) 2.314 4.179 ( -0.051 1.004 1.004) 1.421 4.179 ( 0.051 1.004 1.004) 1.421 4.196 ( -0.277 0.452 0.452) 0.697 4.196 ( 0.277 0.452 0.452) 0.697 4.209 ( -0.716 0.518 0.518) 1.024 4.209 ( 0.716 0.518 0.518) 1.024 4.219 ( -0.311 0.241 0.241) 0.461 4.219 ( 0.311 0.241 0.241) 0.461 4.234 ( -0.252 -0.034 -0.034) 0.256 4.234 ( 0.252 -0.034 -0.034) 0.256 4.244 ( -0.402 -0.102 -0.102) 0.427 4.244 ( 0.402 -0.102 -0.102) 0.427 4.263 ( -0.521 -0.368 -0.368) 0.736 4.263 ( 0.521 -0.368 -0.368) 0.736 4.300 ( -0.002 0.163 0.163) 0.230 4.300 ( 0.002 0.163 0.163) 0.230 4.337 ( -0.112 1.466 1.466) 2.077 4.337 ( 0.112 1.466 1.466) 2.077 4.373 ( -0.589 1.460 1.460) 2.146 4.373 ( 0.589 1.460 1.460) 2.146 4.420 ( -1.219 -0.128 -0.128) 1.232 4.420 ( 1.219 -0.128 -0.128) 1.232 4.479 ( -1.028 -0.769 -0.769) 1.496 4.479 ( 1.028 -0.769 -0.769) 1.496 4.570 ( -3.811 -3.529 -3.529) 6.279 4.570 ( 3.811 -3.529 -3.529) 6.279 5.106 ( -0.003 1.375 1.375) 1.945 5.106 ( 0.003 1.375 1.375) 1.945 5.197 ( -5.648 -0.451 -0.451) 5.684 5.197 ( 5.648 -0.451 -0.451) 5.684 5.326 ( -0.000 -3.724 -3.724) 5.267 5.326 ( 0.000 -3.724 -3.724) 5.267 5.403 ( -0.208 -1.182 -1.182) 1.684 5.403 ( 0.208 -1.182 -1.182) 1.684 5.430 ( -0.152 -2.258 -2.258) 3.197 5.430 ( 0.152 -2.258 -2.258) 3.197 5.508 ( -0.168 0.263 0.263) 0.408 5.508 ( 0.168 0.263 0.263) 0.408 5.515 ( -0.095 0.196 0.196) 0.293 5.515 ( 0.095 0.196 0.196) 0.293 5.540 ( -1.901 -1.027 -1.027) 2.393 5.540 ( 1.901 -1.027 -1.027) 2.393 5.753 ( -0.347 3.554 3.554) 5.038 5.753 ( 0.347 3.554 3.554) 5.038 5.794 ( -0.507 1.803 1.803) 2.599 5.794 ( 0.507 1.803 1.803) 2.599 5.835 ( -0.020 1.098 1.098) 1.553 5.835 ( 0.020 1.098 1.098) 1.553 5.922 ( -0.001 0.297 0.297) 0.420 5.922 ( 0.001 0.297 0.297) 0.420 5.965 ( -1.576 -0.483 -0.483) 1.717 5.965 ( 1.576 -0.483 -0.483) 1.717 6.010 ( -0.037 0.291 0.291) 0.413 6.010 ( 0.037 0.291 0.291) 0.413 6.049 ( -1.553 0.185 0.185) 1.575 6.049 ( 1.553 0.185 0.185) 1.575 6.055 ( -1.325 0.464 0.464) 1.479 6.055 ( 1.325 0.464 0.464) 1.479 6.168 ( -1.333 1.210 1.210) 2.170 6.168 ( 1.333 1.210 1.210) 2.170 6.189 ( -0.139 1.134 1.134) 1.610 6.189 ( 0.139 1.134 1.134) 1.610 6.296 ( -0.225 0.125 0.125) 0.287 6.296 ( 0.225 0.125 0.125) 0.287 6.344 ( -1.394 -1.040 -1.040) 2.027 6.344 ( 1.394 -1.040 -1.040) 2.027 8.862 ( -0.011 0.589 0.589) 0.833 8.862 ( 0.011 0.589 0.589) 0.833 8.893 ( -1.441 0.096 0.096) 1.448 8.893 ( 1.441 0.096 0.096) 1.448 8.929 ( -0.771 -0.171 -0.171) 0.808 8.929 ( 0.771 -0.171 -0.171) 0.808 8.974 ( -0.054 0.196 0.196) 0.282 8.974 ( 0.054 0.196 0.196) 0.282 8.990 ( -0.032 -0.529 -0.529) 0.749 8.990 ( 0.032 -0.529 -0.529) 0.749 9.011 ( -0.014 0.164 0.164) 0.232 9.011 ( 0.014 0.164 0.164) 0.232 9.048 ( -0.023 -0.303 -0.303) 0.429 9.048 ( 0.023 -0.303 -0.303) 0.429 9.083 ( -0.003 -0.537 -0.537) 0.759 9.083 ( 0.003 -0.537 -0.537) 0.759 9.156 ( -1.837 2.614 2.614) 4.128 9.156 ( 1.837 2.614 2.614) 4.128 9.198 ( -0.347 0.086 0.086) 0.368 9.198 ( 0.347 0.086 0.086) 0.368 9.241 ( -1.025 0.214 0.214) 1.068 9.241 ( 1.025 0.214 0.214) 1.068 9.281 ( -0.542 -0.602 -0.602) 1.009 9.281 ( 0.542 -0.602 -0.602) 1.009 9.382 ( -0.014 0.021 0.021) 0.033 9.382 ( 0.014 0.021 0.021) 0.033 9.433 ( -0.362 0.233 0.233) 0.489 9.433 ( 0.362 0.233 0.233) 0.489 9.451 ( -0.241 -0.001 -0.001) 0.241 9.451 ( 0.241 -0.001 -0.001) 0.241 9.568 ( -3.375 -3.274 -3.274) 5.730 9.568 ( 3.375 -3.274 -3.274) 5.730 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 0.000 9.550) 9.550 1.165 ( 0.000 0.000 9.339) 9.339 1.165 ( 0.000 0.000 9.339) 9.339 1.219 ( -0.000 -0.000 10.252) 10.252 1.227 ( 0.000 0.000 3.770) 3.770 1.297 ( 0.000 0.000 3.252) 3.252 1.338 ( -0.000 -0.000 3.400) 3.400 1.338 ( 0.000 0.000 3.400) 3.400 1.441 ( 0.000 0.000 -4.553) 4.553 1.500 ( 0.000 0.000 -5.016) 5.016 1.531 ( -0.000 -0.000 -5.549) 5.549 1.531 ( 0.000 0.000 -5.549) 5.549 1.573 ( 0.000 0.000 -8.427) 8.427 1.597 ( 0.000 0.000 -7.323) 7.323 1.598 ( -0.000 -0.000 -7.866) 7.866 1.598 ( -0.000 -0.000 -7.866) 7.866 1.681 ( 0.000 0.000 2.972) 2.972 1.711 ( 0.000 0.000 1.720) 1.720 1.711 ( 0.000 0.000 1.720) 1.720 1.713 ( -0.000 -0.000 2.896) 2.896 1.760 ( 0.000 0.000 -4.092) 4.092 1.764 ( 0.000 0.000 2.809) 2.809 1.764 ( 0.000 0.000 2.809) 2.809 1.772 ( 0.000 0.000 -2.191) 2.191 1.788 ( -0.000 -0.000 -0.675) 0.675 1.788 ( 0.000 0.000 -0.675) 0.675 1.823 ( 0.000 0.000 -1.412) 1.412 1.830 ( 0.000 0.000 1.248) 1.248 1.838 ( 0.000 0.000 2.396) 2.396 1.856 ( 0.000 0.000 -1.229) 1.229 1.856 ( 0.000 0.000 -1.229) 1.229 1.867 ( -0.000 -0.000 -2.911) 2.911 1.870 ( 0.000 0.000 -0.933) 0.933 1.892 ( 0.000 0.000 -1.836) 1.836 1.892 ( 0.000 0.000 -1.836) 1.836 1.906 ( 0.000 0.000 1.099) 1.099 1.913 ( 0.000 0.000 -1.488) 1.488 1.922 ( 0.000 0.000 -2.683) 2.683 1.924 ( -0.000 -0.000 -2.238) 2.238 1.924 ( 0.000 0.000 -2.238) 2.238 2.004 ( 0.000 0.000 2.479) 2.479 2.026 ( 0.000 0.000 3.786) 3.786 2.026 ( 0.000 0.000 3.786) 3.786 2.031 ( -0.000 -0.000 0.044) 0.044 2.043 ( -0.000 -0.000 4.450) 4.450 2.065 ( -0.000 -0.000 3.210) 3.210 2.065 ( 0.000 0.000 3.210) 3.210 2.074 ( 0.000 0.000 3.768) 3.768 2.081 ( -0.000 -0.000 4.192) 4.192 2.081 ( 0.000 0.000 4.192) 4.192 2.086 ( -0.000 -0.000 3.194) 3.194 2.091 ( 0.000 0.000 4.316) 4.316 2.118 ( 0.000 0.000 3.118) 3.118 2.129 ( -0.000 -0.000 2.621) 2.621 2.129 ( 0.000 0.000 2.621) 2.621 2.166 ( 0.000 0.000 7.863) 7.863 2.172 ( 0.000 0.000 2.361) 2.361 2.186 ( 0.000 0.000 0.051) 0.051 2.186 ( 0.000 0.000 0.051) 0.051 2.203 ( 0.000 0.000 -0.325) 0.325 2.221 ( -0.000 -0.000 3.414) 3.414 2.246 ( 0.000 0.000 1.212) 1.212 2.246 ( 0.000 0.000 1.212) 1.212 2.300 ( 0.000 0.000 -1.144) 1.144 2.349 ( 0.000 0.000 -0.131) 0.131 2.349 ( 0.000 0.000 -0.131) 0.131 2.374 ( -0.000 -0.000 -2.705) 2.705 2.398 ( 0.000 0.000 -3.736) 3.736 2.543 ( 0.000 0.000 -6.908) 6.908 2.581 ( 0.000 0.000 -5.461) 5.461 2.608 ( 0.000 0.000 -6.388) 6.388 2.608 ( 0.000 0.000 -6.388) 6.388 2.648 ( -0.000 -0.000 6.263) 6.263 2.671 ( 0.000 0.000 2.527) 2.527 2.671 ( 0.000 0.000 2.527) 2.527 2.692 ( 0.000 0.000 2.939) 2.939 2.693 ( 0.000 0.000 1.784) 1.784 2.732 ( 0.000 0.000 0.218) 0.218 2.732 ( 0.000 0.000 0.218) 0.218 2.734 ( -0.000 -0.000 -2.075) 2.075 2.762 ( 0.000 0.000 -0.587) 0.587 2.762 ( 0.000 0.000 -0.587) 0.587 2.768 ( 0.000 0.000 0.228) 0.228 2.774 ( 0.000 0.000 1.093) 1.093 2.824 ( -0.000 -0.000 -1.606) 1.606 2.824 ( 0.000 0.000 -1.606) 1.606 2.863 ( 0.000 0.000 -2.671) 2.671 2.871 ( 0.000 0.000 -2.677) 2.677 2.990 ( 0.000 0.000 1.021) 1.021 2.997 ( 0.000 0.000 2.554) 2.554 2.997 ( 0.000 0.000 2.554) 2.554 3.025 ( 0.000 0.000 0.689) 0.689 3.135 ( 0.000 0.000 -3.786) 3.786 3.184 ( 0.000 0.000 -4.582) 4.582 3.184 ( 0.000 0.000 -4.582) 4.582 3.190 ( 0.000 0.000 -6.383) 6.383 3.844 ( 0.000 0.000 2.074) 2.074 3.865 ( 0.000 0.000 0.079) 0.079 3.884 ( 0.000 0.000 0.488) 0.488 3.884 ( 0.000 0.000 0.488) 0.488 3.888 ( -0.000 -0.000 0.117) 0.117 3.906 ( 0.000 0.000 0.893) 0.893 3.921 ( 0.000 0.000 0.102) 0.102 3.921 ( 0.000 0.000 0.102) 0.102 3.921 ( -0.000 -0.000 0.287) 0.287 3.943 ( 0.000 0.000 -0.436) 0.436 3.948 ( -0.000 -0.000 -0.583) 0.583 3.948 ( 0.000 0.000 -0.583) 0.583 3.973 ( 0.000 0.000 -4.440) 4.440 3.979 ( -0.000 -0.000 -2.300) 2.300 3.979 ( 0.000 0.000 -2.300) 2.300 3.998 ( 0.000 0.000 -4.328) 4.328 4.109 ( 0.000 0.000 1.688) 1.688 4.131 ( 0.000 0.000 2.370) 2.370 4.131 ( 0.000 0.000 2.370) 2.370 4.141 ( -0.000 -0.000 0.937) 0.937 4.169 ( 0.000 0.000 1.583) 1.583 4.169 ( 0.000 0.000 1.583) 1.583 4.173 ( -0.000 -0.000 0.251) 0.251 4.202 ( 0.000 0.000 2.436) 2.436 4.212 ( 0.000 0.000 0.783) 0.783 4.213 ( -0.000 -0.000 1.489) 1.489 4.213 ( 0.000 0.000 1.489) 1.489 4.214 ( 0.000 0.000 0.153) 0.153 4.220 ( 0.000 0.000 1.289) 1.289 4.220 ( 0.000 0.000 1.289) 1.289 4.234 ( 0.000 0.000 0.373) 0.373 4.235 ( 0.000 0.000 -0.424) 0.424 4.238 ( 0.000 0.000 0.172) 0.172 4.238 ( 0.000 0.000 0.172) 0.172 4.253 ( 0.000 0.000 -0.849) 0.849 4.253 ( 0.000 0.000 -0.849) 0.849 4.298 ( 0.000 0.000 -0.331) 0.331 4.311 ( 0.000 0.000 2.352) 2.352 4.349 ( 0.000 0.000 0.374) 0.374 4.363 ( 0.000 0.000 2.686) 2.686 4.383 ( 0.000 0.000 -1.897) 1.897 4.383 ( 0.000 0.000 -1.897) 1.897 4.407 ( 0.000 0.000 0.916) 0.916 4.468 ( 0.000 0.000 -1.786) 1.786 4.473 ( -0.000 -0.000 0.129) 0.129 4.481 ( -0.000 -0.000 -2.029) 2.029 4.481 ( 0.000 0.000 -2.029) 2.029 4.536 ( 0.000 0.000 -3.781) 3.781 5.102 ( 0.000 0.000 3.166) 3.166 5.185 ( 0.000 0.000 0.181) 0.181 5.193 ( -0.000 -0.000 -0.254) 0.254 5.193 ( 0.000 0.000 -0.254) 0.254 5.195 ( -0.000 -0.000 -0.235) 0.235 5.331 ( 0.000 0.000 -8.553) 8.553 5.382 ( 0.000 0.000 -0.261) 0.261 5.382 ( 0.000 0.000 -0.261) 0.261 5.414 ( 0.000 0.000 -3.189) 3.189 5.414 ( 0.000 0.000 -3.189) 3.189 5.512 ( 0.000 0.000 0.119) 0.119 5.518 ( 0.000 0.000 0.097) 0.097 5.519 ( 0.000 0.000 0.140) 0.140 5.523 ( -0.000 -0.000 -0.404) 0.404 5.523 ( 0.000 0.000 -0.404) 0.404 5.526 ( 0.000 0.000 -0.071) 0.071 5.761 ( 0.000 0.000 7.423) 7.423 5.803 ( 0.000 0.000 2.336) 2.336 5.814 ( 0.000 0.000 2.692) 2.692 5.814 ( 0.000 0.000 2.692) 2.692 5.832 ( 0.000 0.000 0.135) 0.135 5.882 ( 0.000 0.000 -2.947) 2.947 5.908 ( 0.000 0.000 1.837) 1.837 5.952 ( -0.000 -0.000 -0.706) 0.706 5.956 ( 0.000 0.000 0.279) 0.279 5.956 ( 0.000 0.000 0.279) 0.279 5.981 ( 0.000 0.000 -0.216) 0.216 6.036 ( 0.000 0.000 -3.386) 3.386 6.044 ( 0.000 0.000 0.711) 0.711 6.044 ( 0.000 0.000 0.711) 0.711 6.064 ( 0.000 0.000 -0.845) 0.845 6.064 ( 0.000 0.000 -0.845) 0.845 6.182 ( 0.000 0.000 3.865) 3.865 6.182 ( 0.000 0.000 3.865) 3.865 6.201 ( 0.000 0.000 3.535) 3.535 6.215 ( 0.000 0.000 2.559) 2.559 6.295 ( 0.000 0.000 -0.608) 0.608 6.306 ( 0.000 0.000 -1.453) 1.453 6.326 ( 0.000 0.000 -2.478) 2.478 6.326 ( 0.000 0.000 -2.478) 2.478 8.862 ( 0.000 0.000 1.090) 1.090 8.887 ( 0.000 0.000 0.825) 0.825 8.887 ( 0.000 0.000 0.825) 0.825 8.904 ( -0.000 -0.000 -0.662) 0.662 8.906 ( 0.000 0.000 -0.733) 0.733 8.939 ( 0.000 0.000 -1.381) 1.381 8.975 ( 0.000 0.000 0.551) 0.551 8.975 ( 0.000 0.000 0.551) 0.551 8.980 ( 0.000 0.000 0.258) 0.258 8.980 ( 0.000 0.000 0.258) 0.258 8.995 ( 0.000 0.000 2.404) 2.404 9.035 ( 0.000 0.000 -0.107) 0.107 9.045 ( 0.000 0.000 -0.126) 0.126 9.061 ( 0.000 0.000 -1.910) 1.910 9.061 ( 0.000 0.000 -1.910) 1.910 9.081 ( 0.000 0.000 -2.141) 2.141 9.189 ( 0.000 0.000 2.634) 2.634 9.189 ( 0.000 0.000 2.634) 2.634 9.201 ( 0.000 0.000 0.650) 0.650 9.201 ( 0.000 0.000 2.282) 2.282 9.232 ( 0.000 0.000 0.786) 0.786 9.256 ( 0.000 0.000 -0.728) 0.728 9.256 ( 0.000 0.000 -0.728) 0.728 9.281 ( 0.000 0.000 -2.208) 2.208 9.392 ( -0.000 -0.000 1.091) 1.091 9.392 ( 0.000 0.000 1.091) 1.091 9.398 ( 0.000 0.000 1.987) 1.987 9.417 ( 0.000 0.000 1.026) 1.026 9.493 ( 0.000 0.000 -2.153) 2.153 9.499 ( -0.000 -0.000 -2.907) 2.907 9.499 ( -0.000 -0.000 -2.907) 2.907 9.506 ( -0.000 -0.000 -2.641) 2.641 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -3.269 -3.269 -3.269) 5.662 1.326 ( -3.282 -3.282 -3.282) 5.684 1.326 ( -0.209 -0.209 -0.209) 0.362 1.326 ( 0.209 0.209 0.209) 0.362 1.326 ( 3.282 3.282 3.282) 5.684 1.326 ( 3.269 3.269 3.269) 5.662 1.427 ( -3.347 -3.347 -3.347) 5.797 1.427 ( -3.343 -3.343 -3.343) 5.791 1.427 ( -3.314 -3.314 -3.314) 5.739 1.427 ( 3.314 3.314 3.314) 5.739 1.427 ( 3.343 3.343 3.343) 5.791 1.427 ( 3.347 3.347 3.347) 5.797 1.437 ( -0.000 -0.000 -0.000) 0.000 1.437 ( -0.000 -0.000 -0.000) 0.000 1.437 ( -0.000 -0.000 -0.000) 0.000 1.437 ( -0.000 -0.000 -0.000) 0.000 1.731 ( -0.798 -0.798 -0.798) 1.382 1.731 ( -0.806 -0.806 -0.806) 1.396 1.731 ( -0.681 -0.681 -0.681) 1.180 1.731 ( 0.681 0.681 0.681) 1.180 1.731 ( 0.806 0.806 0.806) 1.396 1.731 ( 0.798 0.798 0.798) 1.382 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.836 -0.836 -0.836) 1.448 1.829 ( -0.801 -0.801 -0.801) 1.387 1.829 ( -0.740 -0.740 -0.740) 1.283 1.829 ( 0.740 0.740 0.740) 1.283 1.829 ( 0.801 0.801 0.801) 1.387 1.829 ( 0.836 0.836 0.836) 1.448 1.857 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.896 ( -1.053 -1.053 -1.053) 1.823 1.896 ( -1.053 -1.053 -1.053) 1.823 1.896 ( -1.052 -1.052 -1.052) 1.822 1.896 ( 1.052 1.052 1.052) 1.822 1.896 ( 1.053 1.053 1.053) 1.823 1.896 ( 1.053 1.053 1.053) 1.823 2.066 ( -1.992 -1.992 -1.992) 3.451 2.066 ( -1.329 -1.329 -1.329) 2.303 2.066 ( -1.197 -1.197 -1.197) 2.073 2.066 ( 1.197 1.197 1.197) 2.073 2.066 ( 1.329 1.329 1.329) 2.303 2.066 ( 1.992 1.992 1.992) 3.451 2.092 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.146 ( -1.640 -1.640 -1.640) 2.840 2.146 ( -1.669 -1.669 -1.669) 2.890 2.146 ( -1.212 -1.212 -1.212) 2.100 2.146 ( 1.212 1.212 1.212) 2.100 2.146 ( 1.669 1.669 1.669) 2.890 2.146 ( 1.640 1.640 1.640) 2.840 2.169 ( -0.000 -0.000 -0.000) 0.000 2.169 ( -0.000 -0.000 -0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.297 ( -1.290 -1.290 -1.290) 2.235 2.297 ( -1.318 -1.318 -1.318) 2.283 2.297 ( -0.831 -0.831 -0.831) 1.439 2.297 ( 0.831 0.831 0.831) 1.439 2.297 ( 1.318 1.318 1.318) 2.283 2.297 ( 1.290 1.290 1.290) 2.235 2.382 ( -5.481 -5.481 -5.481) 9.493 2.382 ( -3.482 -3.482 -3.482) 6.031 2.382 ( -3.170 -3.170 -3.170) 5.491 2.382 ( 3.170 3.170 3.170) 5.491 2.382 ( 3.482 3.482 3.482) 6.031 2.382 ( 5.481 5.481 5.481) 9.493 2.464 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.725 ( -0.221 -0.221 -0.221) 0.384 2.725 ( -0.226 -0.226 -0.226) 0.391 2.725 ( -0.152 -0.152 -0.152) 0.264 2.725 ( 0.152 0.152 0.152) 0.264 2.725 ( 0.226 0.226 0.226) 0.391 2.725 ( 0.221 0.221 0.221) 0.384 2.735 ( -0.000 -0.000 -0.000) 0.000 2.735 ( -0.000 -0.000 -0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.803 ( -2.019 -2.019 -2.019) 3.497 2.803 ( -1.198 -1.198 -1.198) 2.074 2.803 ( -1.111 -1.111 -1.111) 1.924 2.803 ( 1.111 1.111 1.111) 1.924 2.803 ( 1.198 1.198 1.198) 2.074 2.803 ( 2.019 2.019 2.019) 3.497 3.059 ( -2.775 -2.775 -2.775) 4.807 3.059 ( -1.965 -1.965 -1.965) 3.403 3.059 ( -1.750 -1.750 -1.750) 3.030 3.059 ( 1.750 1.750 1.750) 3.030 3.059 ( 1.965 1.965 1.965) 3.403 3.059 ( 2.775 2.775 2.775) 4.807 3.101 ( -0.000 -0.000 -0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.897 ( -1.268 -1.268 -1.268) 2.196 3.897 ( -1.296 -1.296 -1.296) 2.245 3.897 ( -0.673 -0.673 -0.673) 1.165 3.897 ( 0.673 0.673 0.673) 1.165 3.897 ( 1.296 1.296 1.296) 2.245 3.897 ( 1.268 1.268 1.268) 2.196 3.921 ( -0.229 -0.229 -0.229) 0.396 3.921 ( -0.233 -0.233 -0.233) 0.404 3.921 ( -0.086 -0.086 -0.086) 0.149 3.921 ( 0.086 0.086 0.086) 0.149 3.921 ( 0.233 0.233 0.233) 0.404 3.921 ( 0.229 0.229 0.229) 0.396 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.168 ( -1.420 -1.420 -1.420) 2.459 4.168 ( -1.147 -1.147 -1.147) 1.987 4.168 ( -1.012 -1.012 -1.012) 1.752 4.168 ( 1.012 1.012 1.012) 1.752 4.168 ( 1.147 1.147 1.147) 1.987 4.168 ( 1.420 1.420 1.420) 2.459 4.169 ( -0.000 -0.000 -0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.227 ( -0.467 -0.467 -0.467) 0.809 4.227 ( -0.472 -0.472 -0.472) 0.818 4.227 ( -0.081 -0.081 -0.081) 0.140 4.227 ( 0.081 0.081 0.081) 0.140 4.227 ( 0.472 0.472 0.472) 0.818 4.227 ( 0.467 0.467 0.467) 0.809 4.237 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.343 ( -1.266 -1.266 -1.266) 2.192 4.343 ( -1.284 -1.284 -1.284) 2.224 4.343 ( -1.002 -1.002 -1.002) 1.735 4.343 ( 1.002 1.002 1.002) 1.735 4.343 ( 1.284 1.284 1.284) 2.224 4.343 ( 1.266 1.266 1.266) 2.192 4.461 ( -1.350 -1.350 -1.350) 2.337 4.461 ( -1.145 -1.145 -1.145) 1.983 4.461 ( -1.013 -1.013 -1.013) 1.754 4.461 ( 1.013 1.013 1.013) 1.754 4.461 ( 1.145 1.145 1.145) 1.983 4.461 ( 1.350 1.350 1.350) 2.337 5.190 ( -2.002 -2.002 -2.002) 3.467 5.190 ( -2.000 -2.000 -2.000) 3.464 5.190 ( -1.985 -1.985 -1.985) 3.438 5.190 ( 1.985 1.985 1.985) 3.438 5.190 ( 2.000 2.000 2.000) 3.464 5.190 ( 2.002 2.002 2.002) 3.467 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.520 ( -0.189 -0.189 -0.189) 0.327 5.520 ( -0.190 -0.190 -0.190) 0.328 5.520 ( -0.180 -0.180 -0.180) 0.311 5.520 ( 0.180 0.180 0.180) 0.311 5.520 ( 0.190 0.190 0.190) 0.328 5.520 ( 0.189 0.189 0.189) 0.327 5.840 ( -0.498 -0.498 -0.498) 0.863 5.840 ( -0.506 -0.506 -0.506) 0.877 5.840 ( -0.384 -0.384 -0.384) 0.665 5.840 ( 0.384 0.384 0.384) 0.665 5.840 ( 0.506 0.506 0.506) 0.877 5.840 ( 0.498 0.498 0.498) 0.863 5.959 ( -1.592 -1.592 -1.592) 2.757 5.959 ( -1.348 -1.348 -1.348) 2.335 5.959 ( -1.192 -1.192 -1.192) 2.065 5.959 ( 1.192 1.192 1.192) 2.065 5.959 ( 1.348 1.348 1.348) 2.335 5.959 ( 1.592 1.592 1.592) 2.757 6.054 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.257 ( -0.000 -0.000 -0.000) 0.000 6.257 ( -0.000 -0.000 -0.000) 0.000 6.266 ( -1.379 -1.379 -1.379) 2.389 6.266 ( -1.381 -1.381 -1.381) 2.391 6.266 ( -0.024 -0.024 -0.024) 0.042 6.266 ( 0.024 0.024 0.024) 0.042 6.266 ( 1.381 1.381 1.381) 2.391 6.266 ( 1.379 1.379 1.379) 2.389 8.897 ( -0.811 -0.811 -0.811) 1.405 8.897 ( -0.811 -0.811 -0.811) 1.405 8.897 ( -0.810 -0.810 -0.810) 1.403 8.897 ( 0.810 0.810 0.810) 1.403 8.897 ( 0.811 0.811 0.811) 1.405 8.897 ( 0.811 0.811 0.811) 1.405 8.982 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 9.040 ( -0.753 -0.753 -0.753) 1.304 9.040 ( -0.758 -0.758 -0.758) 1.314 9.040 ( -0.674 -0.674 -0.674) 1.167 9.040 ( 0.674 0.674 0.674) 1.167 9.040 ( 0.758 0.758 0.758) 1.314 9.040 ( 0.753 0.753 0.753) 1.304 9.232 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.233 ( -0.915 -0.915 -0.915) 1.584 9.233 ( -0.932 -0.932 -0.932) 1.614 9.233 ( -0.651 -0.651 -0.651) 1.128 9.233 ( 0.651 0.651 0.651) 1.128 9.233 ( 0.932 0.932 0.932) 1.614 9.233 ( 0.915 0.915 0.915) 1.584 9.421 ( -0.000 -0.000 -0.000) 0.000 9.421 ( 0.000 0.000 0.000) 0.000 9.448 ( -1.636 -1.636 -1.636) 2.833 9.448 ( -0.942 -0.942 -0.942) 1.631 9.448 ( -0.882 -0.882 -0.882) 1.527 9.448 ( 0.882 0.882 0.882) 1.527 9.448 ( 0.942 0.942 0.942) 1.631 9.448 ( 1.636 1.636 1.636) 2.833 =================== 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 3/13824 10.0 463.038 463.038 463.038 -0.000 -0.000 0.000 3/13824 20.0 60.469 60.469 60.469 -0.000 -0.000 0.000 3/13824 30.0 23.778 23.778 23.778 -0.000 -0.000 0.000 3/13824 40.0 13.509 13.509 13.509 -0.000 -0.000 0.000 3/13824 50.0 9.169 9.169 9.169 -0.000 -0.000 0.000 3/13824 60.0 6.867 6.867 6.867 -0.000 -0.000 0.000 3/13824 70.0 5.462 5.462 5.462 -0.000 -0.000 0.000 3/13824 80.0 4.522 4.522 4.522 -0.000 -0.000 0.000 3/13824 90.0 3.853 3.853 3.853 -0.000 -0.000 0.000 3/13824 100.0 3.353 3.353 3.353 -0.000 -0.000 0.000 3/13824 110.0 2.968 2.968 2.968 -0.000 -0.000 0.000 3/13824 120.0 2.662 2.662 2.662 -0.000 -0.000 0.000 3/13824 130.0 2.414 2.414 2.414 -0.000 -0.000 0.000 3/13824 140.0 2.209 2.209 2.209 -0.000 -0.000 0.000 3/13824 150.0 2.037 2.037 2.037 -0.000 -0.000 0.000 3/13824 160.0 1.890 1.890 1.890 -0.000 -0.000 0.000 3/13824 170.0 1.763 1.763 1.763 -0.000 -0.000 0.000 3/13824 180.0 1.653 1.653 1.653 -0.000 -0.000 0.000 3/13824 190.0 1.556 1.556 1.556 -0.000 -0.000 0.000 3/13824 200.0 1.470 1.470 1.470 -0.000 -0.000 0.000 3/13824 210.0 1.393 1.393 1.393 -0.000 -0.000 0.000 3/13824 220.0 1.324 1.324 1.324 -0.000 -0.000 0.000 3/13824 230.0 1.262 1.262 1.262 -0.000 -0.000 0.000 3/13824 240.0 1.205 1.205 1.205 -0.000 -0.000 0.000 3/13824 250.0 1.154 1.154 1.154 -0.000 -0.000 0.000 3/13824 260.0 1.107 1.107 1.107 -0.000 -0.000 0.000 3/13824 270.0 1.063 1.063 1.063 -0.000 -0.000 0.000 3/13824 280.0 1.023 1.023 1.023 -0.000 -0.000 0.000 3/13824 290.0 0.986 0.986 0.986 -0.000 -0.000 0.000 3/13824 300.0 0.951 0.951 0.951 -0.000 -0.000 0.000 3/13824 310.0 0.919 0.919 0.919 -0.000 -0.000 0.000 3/13824 320.0 0.889 0.889 0.889 -0.000 -0.000 0.000 3/13824 330.0 0.861 0.861 0.861 -0.000 -0.000 0.000 3/13824 340.0 0.835 0.835 0.835 -0.000 -0.000 0.000 3/13824 350.0 0.810 0.810 0.810 -0.000 -0.000 0.000 3/13824 360.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/13824 370.0 0.765 0.765 0.765 -0.000 -0.000 0.000 3/13824 380.0 0.744 0.744 0.744 -0.000 -0.000 0.000 3/13824 390.0 0.725 0.725 0.725 -0.000 -0.000 0.000 3/13824 400.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/13824 410.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/13824 420.0 0.672 0.672 0.672 -0.000 -0.000 0.000 3/13824 430.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/13824 440.0 0.640 0.640 0.640 -0.000 -0.000 0.000 3/13824 450.0 0.626 0.626 0.626 -0.000 -0.000 0.000 3/13824 460.0 0.612 0.612 0.612 -0.000 -0.000 0.000 3/13824 470.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/13824 480.0 0.586 0.586 0.586 -0.000 -0.000 0.000 3/13824 490.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/13824 500.0 0.562 0.562 0.562 -0.000 -0.000 0.000 3/13824 510.0 0.551 0.551 0.551 -0.000 -0.000 0.000 3/13824 520.0 0.540 0.540 0.540 -0.000 -0.000 0.000 3/13824 530.0 0.530 0.530 0.530 -0.000 -0.000 0.000 3/13824 540.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/13824 550.0 0.510 0.510 0.510 -0.000 -0.000 0.000 3/13824 560.0 0.501 0.501 0.501 -0.000 -0.000 0.000 3/13824 570.0 0.492 0.492 0.492 -0.000 -0.000 0.000 3/13824 580.0 0.484 0.484 0.484 -0.000 -0.000 0.000 3/13824 590.0 0.475 0.475 0.475 -0.000 -0.000 0.000 3/13824 600.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/13824 610.0 0.459 0.459 0.459 -0.000 -0.000 0.000 3/13824 620.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/13824 630.0 0.445 0.445 0.445 -0.000 -0.000 0.000 3/13824 640.0 0.438 0.438 0.438 -0.000 -0.000 0.000 3/13824 650.0 0.431 0.431 0.431 -0.000 -0.000 0.000 3/13824 660.0 0.424 0.424 0.424 -0.000 -0.000 0.000 3/13824 670.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/13824 680.0 0.412 0.412 0.412 -0.000 -0.000 0.000 3/13824 690.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/13824 700.0 0.400 0.400 0.400 -0.000 -0.000 0.000 3/13824 710.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/13824 720.0 0.389 0.389 0.389 -0.000 -0.000 0.000 3/13824 730.0 0.383 0.383 0.383 -0.000 -0.000 0.000 3/13824 740.0 0.378 0.378 0.378 -0.000 -0.000 0.000 3/13824 750.0 0.373 0.373 0.373 -0.000 -0.000 0.000 3/13824 760.0 0.368 0.368 0.368 -0.000 -0.000 0.000 3/13824 770.0 0.363 0.363 0.363 -0.000 -0.000 0.000 3/13824 780.0 0.359 0.359 0.359 -0.000 -0.000 0.000 3/13824 790.0 0.354 0.354 0.354 -0.000 -0.000 0.000 3/13824 800.0 0.350 0.350 0.350 -0.000 -0.000 0.000 3/13824 810.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/13824 820.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/13824 830.0 0.337 0.337 0.337 -0.000 -0.000 0.000 3/13824 840.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/13824 850.0 0.329 0.329 0.329 -0.000 -0.000 0.000 3/13824 860.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/13824 870.0 0.321 0.321 0.321 -0.000 -0.000 0.000 3/13824 880.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/13824 890.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/13824 900.0 0.311 0.311 0.311 -0.000 -0.000 0.000 3/13824 910.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/13824 920.0 0.304 0.304 0.304 -0.000 -0.000 0.000 3/13824 930.0 0.300 0.300 0.300 -0.000 -0.000 0.000 3/13824 940.0 0.297 0.297 0.297 -0.000 -0.000 0.000 3/13824 950.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/13824 960.0 0.291 0.291 0.291 -0.000 -0.000 0.000 3/13824 970.0 0.288 0.288 0.288 -0.000 -0.000 0.000 3/13824 980.0 0.285 0.285 0.285 -0.000 -0.000 0.000 3/13824 990.0 0.282 0.282 0.282 -0.000 -0.000 0.000 3/13824 1000.0 0.279 0.279 0.279 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:30:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|