----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:10:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.992193140000000 5.992193140000000 5.992193140000000 b 5.992193140000000 -5.992193140000000 5.992193140000000 c 5.992193140000000 5.992193140000000 -5.992193140000000 Atomic positions (fractional): *1 Mg 0.99298759367785 0.96638264035650 0.73302291800576 24.305 2 Mg 0.25996467567209 0.76697708199424 0.73335972235073 24.305 3 Mg 0.52660495332135 0.76664027764927 0.53361735964350 24.305 4 Mg 0.53361735964350 0.52660495332135 0.76664027764927 24.305 5 Mg 0.97339504667865 0.50701240632215 0.24003532432791 24.305 6 Mg 0.96638264035650 0.73302291800576 0.99298759367785 24.305 7 Mg 0.73302291800576 0.99298759367785 0.96638264035650 24.305 8 Mg 0.76697708199424 0.73335972235073 0.25996467567209 24.305 9 Mg 0.24003532432791 0.97339504667865 0.50701240632215 24.305 10 Mg 0.76664027764927 0.53361735964350 0.52660495332135 24.305 11 Mg 0.50701240632215 0.24003532432791 0.97339504667865 24.305 12 Mg 0.73335972235073 0.25996467567209 0.76697708199424 24.305 13 Mg 0.00701240632215 0.03361735964350 0.26697708199424 24.305 14 Mg 0.74003532432791 0.23302291800576 0.26664027764927 24.305 15 Mg 0.47339504667865 0.23335972235073 0.46638264035650 24.305 16 Mg 0.46638264035650 0.47339504667865 0.23335972235073 24.305 17 Mg 0.02660495332135 0.49298759367785 0.75996467567209 24.305 18 Mg 0.03361735964350 0.26697708199424 0.00701240632215 24.305 19 Mg 0.26697708199424 0.00701240632215 0.03361735964350 24.305 20 Mg 0.23302291800576 0.26664027764927 0.74003532432791 24.305 21 Mg 0.75996467567209 0.02660495332135 0.49298759367785 24.305 22 Mg 0.23335972235073 0.46638264035650 0.47339504667865 24.305 23 Mg 0.49298759367785 0.75996467567209 0.02660495332135 24.305 24 Mg 0.26664027764927 0.74003532432791 0.23302291800576 24.305 *25 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 26 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 27 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 28 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 *29 P 0.27447759128901 0.52447759128901 0.75000000000000 30.974 30 P 0.52447759128901 0.75000000000000 0.27447759128901 30.974 31 P 0.25000000000000 0.22552240871099 0.97552240871099 30.974 32 P 0.97552240871099 0.25000000000000 0.22552240871099 30.974 33 P 0.75000000000000 0.27447759128901 0.52447759128901 30.974 34 P 0.22552240871099 0.97552240871099 0.25000000000000 30.974 35 P 0.72552240871099 0.47552240871099 0.25000000000000 30.974 36 P 0.47552240871099 0.25000000000000 0.72552240871099 30.974 37 P 0.75000000000000 0.77447759128901 0.02447759128901 30.974 38 P 0.02447759128901 0.75000000000000 0.77447759128901 30.974 39 P 0.25000000000000 0.72552240871099 0.47552240871099 30.974 40 P 0.77447759128901 0.02447759128901 0.75000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.984386280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.984386280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.984386280000001 Atomic positions (fractional): *1 Mg 0.35320898234220 0.37981393566356 0.61317365801429 24.305 > 1 2 Mg 0.12018606433644 0.61317365801429 0.64679101765780 24.305 > 2 3 Mg 0.88682634198571 0.64679101765780 0.87981393566356 24.305 > 3 4 Mg 0.37981393566356 0.38682634198571 0.14679101765780 24.305 > 4 5 Mg 0.88682634198571 0.35320898234220 0.62018606433644 24.305 > 5 6 Mg 0.37981393566356 0.61317365801429 0.35320898234220 24.305 > 6 7 Mg 0.11317365801429 0.85320898234220 0.87981393566356 24.305 > 7 8 Mg 0.11317365801429 0.14679101765780 0.62018606433644 24.305 > 8 9 Mg 0.12018606433644 0.38682634198571 0.85320898234220 24.305 > 9 10 Mg 0.14679101765780 0.37981393566356 0.38682634198571 24.305 > 10 11 Mg 0.35320898234220 0.62018606433644 0.88682634198571 24.305 > 11 12 Mg 0.14679101765780 0.62018606433644 0.11317365801429 24.305 > 12 13 Mg 0.14679101765780 0.12018606433644 0.88682634198571 24.305 > 13 14 Mg 0.37981393566356 0.88682634198571 0.85320898234220 24.305 > 14 15 Mg 0.61317365801429 0.85320898234220 0.62018606433644 24.305 > 15 16 Mg 0.12018606433644 0.11317365801429 0.35320898234220 24.305 > 16 17 Mg 0.61317365801429 0.14679101765780 0.87981393566356 24.305 > 17 18 Mg 0.12018606433644 0.88682634198571 0.14679101765780 24.305 > 18 19 Mg 0.38682634198571 0.64679101765780 0.62018606433644 24.305 > 19 20 Mg 0.38682634198571 0.35320898234220 0.87981393566356 24.305 > 20 21 Mg 0.37981393566356 0.11317365801429 0.64679101765780 24.305 > 21 22 Mg 0.35320898234220 0.12018606433644 0.11317365801429 24.305 > 22 23 Mg 0.14679101765780 0.87981393566356 0.61317365801429 24.305 > 23 24 Mg 0.35320898234220 0.87981393566356 0.38682634198571 24.305 > 24 25 Mg 0.85320898234220 0.87981393566356 0.11317365801429 24.305 > 1 26 Mg 0.62018606433644 0.11317365801429 0.14679101765780 24.305 > 2 27 Mg 0.38682634198571 0.14679101765780 0.37981393566356 24.305 > 3 28 Mg 0.87981393566356 0.88682634198571 0.64679101765780 24.305 > 4 29 Mg 0.38682634198571 0.85320898234220 0.12018606433644 24.305 > 5 30 Mg 0.87981393566356 0.11317365801429 0.85320898234220 24.305 > 6 31 Mg 0.61317365801429 0.35320898234220 0.37981393566356 24.305 > 7 32 Mg 0.61317365801429 0.64679101765780 0.12018606433644 24.305 > 8 33 Mg 0.62018606433644 0.88682634198571 0.35320898234220 24.305 > 9 34 Mg 0.64679101765780 0.87981393566356 0.88682634198571 24.305 > 10 35 Mg 0.85320898234220 0.12018606433644 0.38682634198571 24.305 > 11 36 Mg 0.64679101765780 0.12018606433644 0.61317365801429 24.305 > 12 37 Mg 0.64679101765780 0.62018606433644 0.38682634198571 24.305 > 13 38 Mg 0.87981393566356 0.38682634198571 0.35320898234220 24.305 > 14 39 Mg 0.11317365801429 0.35320898234220 0.12018606433644 24.305 > 15 40 Mg 0.62018606433644 0.61317365801429 0.85320898234220 24.305 > 16 41 Mg 0.11317365801429 0.64679101765780 0.37981393566356 24.305 > 17 42 Mg 0.62018606433644 0.38682634198571 0.64679101765780 24.305 > 18 43 Mg 0.88682634198571 0.14679101765780 0.12018606433644 24.305 > 19 44 Mg 0.88682634198571 0.85320898234220 0.37981393566356 24.305 > 20 45 Mg 0.87981393566356 0.61317365801429 0.14679101765780 24.305 > 21 46 Mg 0.85320898234220 0.62018606433644 0.61317365801429 24.305 > 22 47 Mg 0.64679101765780 0.37981393566356 0.11317365801429 24.305 > 23 48 Mg 0.85320898234220 0.37981393566356 0.88682634198571 24.305 > 24 *49 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 25 50 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 26 51 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 27 52 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 28 *53 P 0.50000000000000 0.25000000000000 0.02447759128901 30.974 > 29 54 P 0.25000000000000 0.02447759128901 0.50000000000000 30.974 > 30 55 P 0.47552240871099 0.50000000000000 0.75000000000000 30.974 > 31 56 P 0.75000000000000 0.47552240871099 0.50000000000000 30.974 > 32 57 P 0.52447759128901 0.00000000000000 0.75000000000000 30.974 > 33 58 P 0.00000000000000 0.25000000000000 0.97552240871099 30.974 > 34 59 P 0.00000000000000 0.25000000000000 0.47552240871099 30.974 > 35 60 P 0.25000000000000 0.47552240871099 0.00000000000000 30.974 > 36 61 P 0.02447759128901 0.00000000000000 0.75000000000000 30.974 > 37 62 P 0.75000000000000 0.02447759128901 0.00000000000000 30.974 > 38 63 P 0.97552240871099 0.50000000000000 0.75000000000000 30.974 > 39 64 P 0.50000000000000 0.25000000000000 0.52447759128901 30.974 > 40 65 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 25 66 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 26 67 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 27 68 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 28 69 P 0.00000000000000 0.75000000000000 0.52447759128901 30.974 > 29 70 P 0.75000000000000 0.52447759128901 0.00000000000000 30.974 > 30 71 P 0.97552240871099 0.00000000000000 0.25000000000000 30.974 > 31 72 P 0.25000000000000 0.97552240871099 0.00000000000000 30.974 > 32 73 P 0.02447759128901 0.50000000000000 0.25000000000000 30.974 > 33 74 P 0.50000000000000 0.75000000000000 0.47552240871099 30.974 > 34 75 P 0.50000000000000 0.75000000000000 0.97552240871099 30.974 > 35 76 P 0.75000000000000 0.97552240871099 0.50000000000000 30.974 > 36 77 P 0.52447759128901 0.50000000000000 0.25000000000000 30.974 > 37 78 P 0.25000000000000 0.52447759128901 0.50000000000000 30.974 > 38 79 P 0.47552240871099 0.00000000000000 0.25000000000000 30.974 > 39 80 P 0.00000000000000 0.75000000000000 0.02447759128901 30.974 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.984386280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.984386280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.984386280000001 Atomic positions (fractional): *1 Mg 0.35320898234220 0.37981393566356 0.61317365801429 24.305 > 1 2 Mg 0.12018606433644 0.61317365801429 0.64679101765780 24.305 > 2 3 Mg 0.88682634198571 0.64679101765780 0.87981393566356 24.305 > 3 4 Mg 0.37981393566356 0.38682634198571 0.14679101765780 24.305 > 4 5 Mg 0.88682634198571 0.35320898234220 0.62018606433644 24.305 > 5 6 Mg 0.37981393566356 0.61317365801429 0.35320898234220 24.305 > 6 7 Mg 0.11317365801429 0.85320898234220 0.87981393566356 24.305 > 7 8 Mg 0.11317365801429 0.14679101765780 0.62018606433644 24.305 > 8 9 Mg 0.12018606433644 0.38682634198571 0.85320898234220 24.305 > 9 10 Mg 0.14679101765780 0.37981393566356 0.38682634198571 24.305 > 10 11 Mg 0.35320898234220 0.62018606433644 0.88682634198571 24.305 > 11 12 Mg 0.14679101765780 0.62018606433644 0.11317365801429 24.305 > 12 13 Mg 0.14679101765780 0.12018606433644 0.88682634198571 24.305 > 13 14 Mg 0.37981393566356 0.88682634198571 0.85320898234220 24.305 > 14 15 Mg 0.61317365801429 0.85320898234220 0.62018606433644 24.305 > 15 16 Mg 0.12018606433644 0.11317365801429 0.35320898234220 24.305 > 16 17 Mg 0.61317365801429 0.14679101765780 0.87981393566356 24.305 > 17 18 Mg 0.12018606433644 0.88682634198571 0.14679101765780 24.305 > 18 19 Mg 0.38682634198571 0.64679101765780 0.62018606433644 24.305 > 19 20 Mg 0.38682634198571 0.35320898234220 0.87981393566356 24.305 > 20 21 Mg 0.37981393566356 0.11317365801429 0.64679101765780 24.305 > 21 22 Mg 0.35320898234220 0.12018606433644 0.11317365801429 24.305 > 22 23 Mg 0.14679101765780 0.87981393566356 0.61317365801429 24.305 > 23 24 Mg 0.35320898234220 0.87981393566356 0.38682634198571 24.305 > 24 25 Mg 0.85320898234220 0.87981393566356 0.11317365801429 24.305 > 1 26 Mg 0.62018606433644 0.11317365801429 0.14679101765780 24.305 > 2 27 Mg 0.38682634198571 0.14679101765780 0.37981393566356 24.305 > 3 28 Mg 0.87981393566356 0.88682634198571 0.64679101765780 24.305 > 4 29 Mg 0.38682634198571 0.85320898234220 0.12018606433644 24.305 > 5 30 Mg 0.87981393566356 0.11317365801429 0.85320898234220 24.305 > 6 31 Mg 0.61317365801429 0.35320898234220 0.37981393566356 24.305 > 7 32 Mg 0.61317365801429 0.64679101765780 0.12018606433644 24.305 > 8 33 Mg 0.62018606433644 0.88682634198571 0.35320898234220 24.305 > 9 34 Mg 0.64679101765780 0.87981393566356 0.88682634198571 24.305 > 10 35 Mg 0.85320898234220 0.12018606433644 0.38682634198571 24.305 > 11 36 Mg 0.64679101765780 0.12018606433644 0.61317365801429 24.305 > 12 37 Mg 0.64679101765780 0.62018606433644 0.38682634198571 24.305 > 13 38 Mg 0.87981393566356 0.38682634198571 0.35320898234220 24.305 > 14 39 Mg 0.11317365801429 0.35320898234220 0.12018606433644 24.305 > 15 40 Mg 0.62018606433644 0.61317365801429 0.85320898234220 24.305 > 16 41 Mg 0.11317365801429 0.64679101765780 0.37981393566356 24.305 > 17 42 Mg 0.62018606433644 0.38682634198571 0.64679101765780 24.305 > 18 43 Mg 0.88682634198571 0.14679101765780 0.12018606433644 24.305 > 19 44 Mg 0.88682634198571 0.85320898234220 0.37981393566356 24.305 > 20 45 Mg 0.87981393566356 0.61317365801429 0.14679101765780 24.305 > 21 46 Mg 0.85320898234220 0.62018606433644 0.61317365801429 24.305 > 22 47 Mg 0.64679101765780 0.37981393566356 0.11317365801429 24.305 > 23 48 Mg 0.85320898234220 0.37981393566356 0.88682634198571 24.305 > 24 *49 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 25 50 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 26 51 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 27 52 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 28 *53 P 0.50000000000000 0.25000000000000 0.02447759128901 30.974 > 29 54 P 0.25000000000000 0.02447759128901 0.50000000000000 30.974 > 30 55 P 0.47552240871099 0.50000000000000 0.75000000000000 30.974 > 31 56 P 0.75000000000000 0.47552240871099 0.50000000000000 30.974 > 32 57 P 0.52447759128901 0.00000000000000 0.75000000000000 30.974 > 33 58 P 0.00000000000000 0.25000000000000 0.97552240871099 30.974 > 34 59 P 0.00000000000000 0.25000000000000 0.47552240871099 30.974 > 35 60 P 0.25000000000000 0.47552240871099 0.00000000000000 30.974 > 36 61 P 0.02447759128901 0.00000000000000 0.75000000000000 30.974 > 37 62 P 0.75000000000000 0.02447759128901 0.00000000000000 30.974 > 38 63 P 0.97552240871099 0.50000000000000 0.75000000000000 30.974 > 39 64 P 0.50000000000000 0.25000000000000 0.52447759128901 30.974 > 40 65 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 25 66 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 26 67 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 27 68 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 28 69 P 0.00000000000000 0.75000000000000 0.52447759128901 30.974 > 29 70 P 0.75000000000000 0.52447759128901 0.00000000000000 30.974 > 30 71 P 0.97552240871099 0.00000000000000 0.25000000000000 30.974 > 31 72 P 0.25000000000000 0.97552240871099 0.00000000000000 30.974 > 32 73 P 0.02447759128901 0.50000000000000 0.25000000000000 30.974 > 33 74 P 0.50000000000000 0.75000000000000 0.47552240871099 30.974 > 34 75 P 0.50000000000000 0.75000000000000 0.97552240871099 30.974 > 35 76 P 0.75000000000000 0.97552240871099 0.50000000000000 30.974 > 36 77 P 0.52447759128901 0.50000000000000 0.25000000000000 30.974 > 37 78 P 0.25000000000000 0.52447759128901 0.50000000000000 30.974 > 38 79 P 0.47552240871099 0.00000000000000 0.25000000000000 30.974 > 39 80 P 0.00000000000000 0.75000000000000 0.02447759128901 30.974 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 -------------------------- Born effective charges -------------------------- 1 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 2 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 3 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 4 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 5 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 6 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 7 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 8 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 9 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 10 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 11 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 12 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 13 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 14 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 15 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 16 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 17 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 18 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 19 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 20 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 21 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 22 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 23 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 24 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 25 P -2.8766497 -0.2443278 0.4475825 -0.4475825 -2.8766497 -0.2443278 0.2443278 -0.4475825 -2.8766497 26 P -2.8766497 0.2443278 -0.4475825 0.4475825 -2.8766497 -0.2443278 -0.2443278 -0.4475825 -2.8766497 27 P -2.8766497 0.2443278 0.4475825 0.4475825 -2.8766497 0.2443278 0.2443278 0.4475825 -2.8766497 28 P -2.8766497 -0.2443278 -0.4475825 -0.4475825 -2.8766497 0.2443278 -0.2443278 0.4475825 -2.8766497 29 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 30 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 31 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 32 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 33 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 34 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 35 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 36 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 37 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 38 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 39 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 40 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.413 Solver_block: 200 / 240 - Time: 0.433 Solver_block: 240 / 240 - Time: 0.211 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.065 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), 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 2026-01-07 19:10:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:10:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.992193140000000 5.992193140000000 5.992193140000000 b 5.992193140000000 -5.992193140000000 5.992193140000000 c 5.992193140000000 5.992193140000000 -5.992193140000000 Atomic positions (fractional): 1 Mg 0.99298759367785 0.96638264035650 0.73302291800576 24.305 2 Mg 0.25996467567209 0.76697708199424 0.73335972235073 24.305 3 Mg 0.52660495332135 0.76664027764927 0.53361735964350 24.305 4 Mg 0.53361735964350 0.52660495332135 0.76664027764927 24.305 5 Mg 0.97339504667865 0.50701240632215 0.24003532432791 24.305 6 Mg 0.96638264035650 0.73302291800576 0.99298759367785 24.305 7 Mg 0.73302291800576 0.99298759367785 0.96638264035650 24.305 8 Mg 0.76697708199424 0.73335972235073 0.25996467567209 24.305 9 Mg 0.24003532432791 0.97339504667865 0.50701240632215 24.305 10 Mg 0.76664027764927 0.53361735964350 0.52660495332135 24.305 11 Mg 0.50701240632215 0.24003532432791 0.97339504667865 24.305 12 Mg 0.73335972235073 0.25996467567209 0.76697708199424 24.305 13 Mg 0.00701240632215 0.03361735964350 0.26697708199424 24.305 14 Mg 0.74003532432791 0.23302291800576 0.26664027764927 24.305 15 Mg 0.47339504667865 0.23335972235073 0.46638264035650 24.305 16 Mg 0.46638264035650 0.47339504667865 0.23335972235073 24.305 17 Mg 0.02660495332135 0.49298759367785 0.75996467567209 24.305 18 Mg 0.03361735964350 0.26697708199424 0.00701240632215 24.305 19 Mg 0.26697708199424 0.00701240632215 0.03361735964350 24.305 20 Mg 0.23302291800576 0.26664027764927 0.74003532432791 24.305 21 Mg 0.75996467567209 0.02660495332135 0.49298759367785 24.305 22 Mg 0.23335972235073 0.46638264035650 0.47339504667865 24.305 23 Mg 0.49298759367785 0.75996467567209 0.02660495332135 24.305 24 Mg 0.26664027764927 0.74003532432791 0.23302291800576 24.305 25 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 26 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 27 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 28 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 29 P 0.27447759128901 0.52447759128901 0.75000000000000 30.974 30 P 0.52447759128901 0.75000000000000 0.27447759128901 30.974 31 P 0.25000000000000 0.22552240871099 0.97552240871099 30.974 32 P 0.97552240871099 0.25000000000000 0.22552240871099 30.974 33 P 0.75000000000000 0.27447759128901 0.52447759128901 30.974 34 P 0.22552240871099 0.97552240871099 0.25000000000000 30.974 35 P 0.72552240871099 0.47552240871099 0.25000000000000 30.974 36 P 0.47552240871099 0.25000000000000 0.72552240871099 30.974 37 P 0.75000000000000 0.77447759128901 0.02447759128901 30.974 38 P 0.02447759128901 0.75000000000000 0.77447759128901 30.974 39 P 0.25000000000000 0.72552240871099 0.47552240871099 30.974 40 P 0.77447759128901 0.02447759128901 0.75000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.984386280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.984386280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.984386280000001 Atomic positions (fractional): 1 Mg 0.35320898234220 0.37981393566356 0.61317365801429 24.305 > 1 2 Mg 0.12018606433644 0.61317365801429 0.64679101765780 24.305 > 2 3 Mg 0.88682634198571 0.64679101765780 0.87981393566356 24.305 > 3 4 Mg 0.37981393566356 0.38682634198571 0.14679101765780 24.305 > 4 5 Mg 0.88682634198571 0.35320898234220 0.62018606433644 24.305 > 5 6 Mg 0.37981393566356 0.61317365801429 0.35320898234220 24.305 > 6 7 Mg 0.11317365801429 0.85320898234220 0.87981393566356 24.305 > 7 8 Mg 0.11317365801429 0.14679101765780 0.62018606433644 24.305 > 8 9 Mg 0.12018606433644 0.38682634198571 0.85320898234220 24.305 > 9 10 Mg 0.14679101765780 0.37981393566356 0.38682634198571 24.305 > 10 11 Mg 0.35320898234220 0.62018606433644 0.88682634198571 24.305 > 11 12 Mg 0.14679101765780 0.62018606433644 0.11317365801429 24.305 > 12 13 Mg 0.14679101765780 0.12018606433644 0.88682634198571 24.305 > 13 14 Mg 0.37981393566356 0.88682634198571 0.85320898234220 24.305 > 14 15 Mg 0.61317365801429 0.85320898234220 0.62018606433644 24.305 > 15 16 Mg 0.12018606433644 0.11317365801429 0.35320898234220 24.305 > 16 17 Mg 0.61317365801429 0.14679101765780 0.87981393566356 24.305 > 17 18 Mg 0.12018606433644 0.88682634198571 0.14679101765780 24.305 > 18 19 Mg 0.38682634198571 0.64679101765780 0.62018606433644 24.305 > 19 20 Mg 0.38682634198571 0.35320898234220 0.87981393566356 24.305 > 20 21 Mg 0.37981393566356 0.11317365801429 0.64679101765780 24.305 > 21 22 Mg 0.35320898234220 0.12018606433644 0.11317365801429 24.305 > 22 23 Mg 0.14679101765780 0.87981393566356 0.61317365801429 24.305 > 23 24 Mg 0.35320898234220 0.87981393566356 0.38682634198571 24.305 > 24 25 Mg 0.85320898234220 0.87981393566356 0.11317365801429 24.305 > 1 26 Mg 0.62018606433644 0.11317365801429 0.14679101765780 24.305 > 2 27 Mg 0.38682634198571 0.14679101765780 0.37981393566356 24.305 > 3 28 Mg 0.87981393566356 0.88682634198571 0.64679101765780 24.305 > 4 29 Mg 0.38682634198571 0.85320898234220 0.12018606433644 24.305 > 5 30 Mg 0.87981393566356 0.11317365801429 0.85320898234220 24.305 > 6 31 Mg 0.61317365801429 0.35320898234220 0.37981393566356 24.305 > 7 32 Mg 0.61317365801429 0.64679101765780 0.12018606433644 24.305 > 8 33 Mg 0.62018606433644 0.88682634198571 0.35320898234220 24.305 > 9 34 Mg 0.64679101765780 0.87981393566356 0.88682634198571 24.305 > 10 35 Mg 0.85320898234220 0.12018606433644 0.38682634198571 24.305 > 11 36 Mg 0.64679101765780 0.12018606433644 0.61317365801429 24.305 > 12 37 Mg 0.64679101765780 0.62018606433644 0.38682634198571 24.305 > 13 38 Mg 0.87981393566356 0.38682634198571 0.35320898234220 24.305 > 14 39 Mg 0.11317365801429 0.35320898234220 0.12018606433644 24.305 > 15 40 Mg 0.62018606433644 0.61317365801429 0.85320898234220 24.305 > 16 41 Mg 0.11317365801429 0.64679101765780 0.37981393566356 24.305 > 17 42 Mg 0.62018606433644 0.38682634198571 0.64679101765780 24.305 > 18 43 Mg 0.88682634198571 0.14679101765780 0.12018606433644 24.305 > 19 44 Mg 0.88682634198571 0.85320898234220 0.37981393566356 24.305 > 20 45 Mg 0.87981393566356 0.61317365801429 0.14679101765780 24.305 > 21 46 Mg 0.85320898234220 0.62018606433644 0.61317365801429 24.305 > 22 47 Mg 0.64679101765780 0.37981393566356 0.11317365801429 24.305 > 23 48 Mg 0.85320898234220 0.37981393566356 0.88682634198571 24.305 > 24 49 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 49 50 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 50 51 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 51 52 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 52 53 P 0.50000000000000 0.25000000000000 0.02447759128901 30.974 > 53 54 P 0.25000000000000 0.02447759128901 0.50000000000000 30.974 > 54 55 P 0.47552240871099 0.50000000000000 0.75000000000000 30.974 > 55 56 P 0.75000000000000 0.47552240871099 0.50000000000000 30.974 > 56 57 P 0.52447759128901 0.00000000000000 0.75000000000000 30.974 > 57 58 P 0.00000000000000 0.25000000000000 0.97552240871099 30.974 > 58 59 P 0.00000000000000 0.25000000000000 0.47552240871099 30.974 > 59 60 P 0.25000000000000 0.47552240871099 0.00000000000000 30.974 > 60 61 P 0.02447759128901 0.00000000000000 0.75000000000000 30.974 > 61 62 P 0.75000000000000 0.02447759128901 0.00000000000000 30.974 > 62 63 P 0.97552240871099 0.50000000000000 0.75000000000000 30.974 > 63 64 P 0.50000000000000 0.25000000000000 0.52447759128901 30.974 > 64 65 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 49 66 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 50 67 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 51 68 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 52 69 P 0.00000000000000 0.75000000000000 0.52447759128901 30.974 > 53 70 P 0.75000000000000 0.52447759128901 0.00000000000000 30.974 > 54 71 P 0.97552240871099 0.00000000000000 0.25000000000000 30.974 > 55 72 P 0.25000000000000 0.97552240871099 0.00000000000000 30.974 > 56 73 P 0.02447759128901 0.50000000000000 0.25000000000000 30.974 > 57 74 P 0.50000000000000 0.75000000000000 0.47552240871099 30.974 > 58 75 P 0.50000000000000 0.75000000000000 0.97552240871099 30.974 > 59 76 P 0.75000000000000 0.97552240871099 0.50000000000000 30.974 > 60 77 P 0.52447759128901 0.50000000000000 0.25000000000000 30.974 > 61 78 P 0.25000000000000 0.52447759128901 0.50000000000000 30.974 > 62 79 P 0.47552240871099 0.00000000000000 0.25000000000000 30.974 > 63 80 P 0.00000000000000 0.75000000000000 0.02447759128901 30.974 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 -------------------------- Born effective charges -------------------------- 1 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 2 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 3 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 4 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 5 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 6 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 7 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 8 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 9 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 10 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 11 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 12 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 13 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 14 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 15 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 16 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 17 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 18 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 19 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 20 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 21 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 22 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 23 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 24 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 25 P -2.8766497 -0.2443278 0.4475825 -0.4475825 -2.8766497 -0.2443278 0.2443278 -0.4475825 -2.8766497 26 P -2.8766497 0.2443278 -0.4475825 0.4475825 -2.8766497 -0.2443278 -0.2443278 -0.4475825 -2.8766497 27 P -2.8766497 0.2443278 0.4475825 0.4475825 -2.8766497 0.2443278 0.2443278 0.4475825 -2.8766497 28 P -2.8766497 -0.2443278 -0.4475825 -0.4475825 -2.8766497 0.2443278 -0.2443278 0.4475825 -2.8766497 29 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 30 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 31 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 32 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 33 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 34 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 35 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 36 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 37 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 38 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 39 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 40 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 2026-01-07 19:11:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:11:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.992193140000000 5.992193140000000 5.992193140000000 b 5.992193140000000 -5.992193140000000 5.992193140000000 c 5.992193140000000 5.992193140000000 -5.992193140000000 Atomic positions (fractional): 1 Mg 0.99298759367785 0.96638264035650 0.73302291800576 24.305 2 Mg 0.25996467567209 0.76697708199424 0.73335972235073 24.305 3 Mg 0.52660495332135 0.76664027764927 0.53361735964350 24.305 4 Mg 0.53361735964350 0.52660495332135 0.76664027764927 24.305 5 Mg 0.97339504667865 0.50701240632215 0.24003532432791 24.305 6 Mg 0.96638264035650 0.73302291800576 0.99298759367785 24.305 7 Mg 0.73302291800576 0.99298759367785 0.96638264035650 24.305 8 Mg 0.76697708199424 0.73335972235073 0.25996467567209 24.305 9 Mg 0.24003532432791 0.97339504667865 0.50701240632215 24.305 10 Mg 0.76664027764927 0.53361735964350 0.52660495332135 24.305 11 Mg 0.50701240632215 0.24003532432791 0.97339504667865 24.305 12 Mg 0.73335972235073 0.25996467567209 0.76697708199424 24.305 13 Mg 0.00701240632215 0.03361735964350 0.26697708199424 24.305 14 Mg 0.74003532432791 0.23302291800576 0.26664027764927 24.305 15 Mg 0.47339504667865 0.23335972235073 0.46638264035650 24.305 16 Mg 0.46638264035650 0.47339504667865 0.23335972235073 24.305 17 Mg 0.02660495332135 0.49298759367785 0.75996467567209 24.305 18 Mg 0.03361735964350 0.26697708199424 0.00701240632215 24.305 19 Mg 0.26697708199424 0.00701240632215 0.03361735964350 24.305 20 Mg 0.23302291800576 0.26664027764927 0.74003532432791 24.305 21 Mg 0.75996467567209 0.02660495332135 0.49298759367785 24.305 22 Mg 0.23335972235073 0.46638264035650 0.47339504667865 24.305 23 Mg 0.49298759367785 0.75996467567209 0.02660495332135 24.305 24 Mg 0.26664027764927 0.74003532432791 0.23302291800576 24.305 25 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 26 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 27 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 28 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 29 P 0.27447759128901 0.52447759128901 0.75000000000000 30.974 30 P 0.52447759128901 0.75000000000000 0.27447759128901 30.974 31 P 0.25000000000000 0.22552240871099 0.97552240871099 30.974 32 P 0.97552240871099 0.25000000000000 0.22552240871099 30.974 33 P 0.75000000000000 0.27447759128901 0.52447759128901 30.974 34 P 0.22552240871099 0.97552240871099 0.25000000000000 30.974 35 P 0.72552240871099 0.47552240871099 0.25000000000000 30.974 36 P 0.47552240871099 0.25000000000000 0.72552240871099 30.974 37 P 0.75000000000000 0.77447759128901 0.02447759128901 30.974 38 P 0.02447759128901 0.75000000000000 0.77447759128901 30.974 39 P 0.25000000000000 0.72552240871099 0.47552240871099 30.974 40 P 0.77447759128901 0.02447759128901 0.75000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.984386280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.984386280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.984386280000001 Atomic positions (fractional): 1 Mg 0.35320898234220 0.37981393566356 0.61317365801429 24.305 > 1 2 Mg 0.12018606433644 0.61317365801429 0.64679101765780 24.305 > 2 3 Mg 0.88682634198571 0.64679101765780 0.87981393566356 24.305 > 3 4 Mg 0.37981393566356 0.38682634198571 0.14679101765780 24.305 > 4 5 Mg 0.88682634198571 0.35320898234220 0.62018606433644 24.305 > 5 6 Mg 0.37981393566356 0.61317365801429 0.35320898234220 24.305 > 6 7 Mg 0.11317365801429 0.85320898234220 0.87981393566356 24.305 > 7 8 Mg 0.11317365801429 0.14679101765780 0.62018606433644 24.305 > 8 9 Mg 0.12018606433644 0.38682634198571 0.85320898234220 24.305 > 9 10 Mg 0.14679101765780 0.37981393566356 0.38682634198571 24.305 > 10 11 Mg 0.35320898234220 0.62018606433644 0.88682634198571 24.305 > 11 12 Mg 0.14679101765780 0.62018606433644 0.11317365801429 24.305 > 12 13 Mg 0.14679101765780 0.12018606433644 0.88682634198571 24.305 > 13 14 Mg 0.37981393566356 0.88682634198571 0.85320898234220 24.305 > 14 15 Mg 0.61317365801429 0.85320898234220 0.62018606433644 24.305 > 15 16 Mg 0.12018606433644 0.11317365801429 0.35320898234220 24.305 > 16 17 Mg 0.61317365801429 0.14679101765780 0.87981393566356 24.305 > 17 18 Mg 0.12018606433644 0.88682634198571 0.14679101765780 24.305 > 18 19 Mg 0.38682634198571 0.64679101765780 0.62018606433644 24.305 > 19 20 Mg 0.38682634198571 0.35320898234220 0.87981393566356 24.305 > 20 21 Mg 0.37981393566356 0.11317365801429 0.64679101765780 24.305 > 21 22 Mg 0.35320898234220 0.12018606433644 0.11317365801429 24.305 > 22 23 Mg 0.14679101765780 0.87981393566356 0.61317365801429 24.305 > 23 24 Mg 0.35320898234220 0.87981393566356 0.38682634198571 24.305 > 24 25 Mg 0.85320898234220 0.87981393566356 0.11317365801429 24.305 > 1 26 Mg 0.62018606433644 0.11317365801429 0.14679101765780 24.305 > 2 27 Mg 0.38682634198571 0.14679101765780 0.37981393566356 24.305 > 3 28 Mg 0.87981393566356 0.88682634198571 0.64679101765780 24.305 > 4 29 Mg 0.38682634198571 0.85320898234220 0.12018606433644 24.305 > 5 30 Mg 0.87981393566356 0.11317365801429 0.85320898234220 24.305 > 6 31 Mg 0.61317365801429 0.35320898234220 0.37981393566356 24.305 > 7 32 Mg 0.61317365801429 0.64679101765780 0.12018606433644 24.305 > 8 33 Mg 0.62018606433644 0.88682634198571 0.35320898234220 24.305 > 9 34 Mg 0.64679101765780 0.87981393566356 0.88682634198571 24.305 > 10 35 Mg 0.85320898234220 0.12018606433644 0.38682634198571 24.305 > 11 36 Mg 0.64679101765780 0.12018606433644 0.61317365801429 24.305 > 12 37 Mg 0.64679101765780 0.62018606433644 0.38682634198571 24.305 > 13 38 Mg 0.87981393566356 0.38682634198571 0.35320898234220 24.305 > 14 39 Mg 0.11317365801429 0.35320898234220 0.12018606433644 24.305 > 15 40 Mg 0.62018606433644 0.61317365801429 0.85320898234220 24.305 > 16 41 Mg 0.11317365801429 0.64679101765780 0.37981393566356 24.305 > 17 42 Mg 0.62018606433644 0.38682634198571 0.64679101765780 24.305 > 18 43 Mg 0.88682634198571 0.14679101765780 0.12018606433644 24.305 > 19 44 Mg 0.88682634198571 0.85320898234220 0.37981393566356 24.305 > 20 45 Mg 0.87981393566356 0.61317365801429 0.14679101765780 24.305 > 21 46 Mg 0.85320898234220 0.62018606433644 0.61317365801429 24.305 > 22 47 Mg 0.64679101765780 0.37981393566356 0.11317365801429 24.305 > 23 48 Mg 0.85320898234220 0.37981393566356 0.88682634198571 24.305 > 24 49 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 49 50 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 50 51 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 51 52 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 52 53 P 0.50000000000000 0.25000000000000 0.02447759128901 30.974 > 53 54 P 0.25000000000000 0.02447759128901 0.50000000000000 30.974 > 54 55 P 0.47552240871099 0.50000000000000 0.75000000000000 30.974 > 55 56 P 0.75000000000000 0.47552240871099 0.50000000000000 30.974 > 56 57 P 0.52447759128901 0.00000000000000 0.75000000000000 30.974 > 57 58 P 0.00000000000000 0.25000000000000 0.97552240871099 30.974 > 58 59 P 0.00000000000000 0.25000000000000 0.47552240871099 30.974 > 59 60 P 0.25000000000000 0.47552240871099 0.00000000000000 30.974 > 60 61 P 0.02447759128901 0.00000000000000 0.75000000000000 30.974 > 61 62 P 0.75000000000000 0.02447759128901 0.00000000000000 30.974 > 62 63 P 0.97552240871099 0.50000000000000 0.75000000000000 30.974 > 63 64 P 0.50000000000000 0.25000000000000 0.52447759128901 30.974 > 64 65 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 49 66 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 50 67 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 51 68 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 52 69 P 0.00000000000000 0.75000000000000 0.52447759128901 30.974 > 53 70 P 0.75000000000000 0.52447759128901 0.00000000000000 30.974 > 54 71 P 0.97552240871099 0.00000000000000 0.25000000000000 30.974 > 55 72 P 0.25000000000000 0.97552240871099 0.00000000000000 30.974 > 56 73 P 0.02447759128901 0.50000000000000 0.25000000000000 30.974 > 57 74 P 0.50000000000000 0.75000000000000 0.47552240871099 30.974 > 58 75 P 0.50000000000000 0.75000000000000 0.97552240871099 30.974 > 59 76 P 0.75000000000000 0.97552240871099 0.50000000000000 30.974 > 60 77 P 0.52447759128901 0.50000000000000 0.25000000000000 30.974 > 61 78 P 0.25000000000000 0.52447759128901 0.50000000000000 30.974 > 62 79 P 0.47552240871099 0.00000000000000 0.25000000000000 30.974 > 63 80 P 0.00000000000000 0.75000000000000 0.02447759128901 30.974 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 0.0000000 0.0000000 0.0000000 7.6001759 -------------------------- Born effective charges -------------------------- 1 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 2 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 3 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 4 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 5 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 6 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 7 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 8 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 9 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 10 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 11 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 12 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 13 Mg 1.7434789 -0.1524687 -0.0512039 -0.1438460 2.1247899 -0.2170614 0.1656264 -0.2229571 1.7581780 14 Mg 2.1247899 0.2170614 -0.1438460 0.2229571 1.7581780 -0.1656264 -0.1524687 0.0512039 1.7434789 15 Mg 1.7581780 0.1656264 0.2229571 -0.0512039 1.7434789 0.1524687 0.2170614 0.1438460 2.1247899 16 Mg 2.1247899 0.2170614 0.1438460 0.2229571 1.7581780 0.1656264 0.1524687 -0.0512039 1.7434789 17 Mg 1.7581780 -0.1656264 -0.2229571 0.0512039 1.7434789 0.1524687 -0.2170614 0.1438460 2.1247899 18 Mg 2.1247899 -0.2170614 -0.1438460 -0.2229571 1.7581780 0.1656264 -0.1524687 -0.0512039 1.7434789 19 Mg 1.7581780 0.1656264 -0.2229571 -0.0512039 1.7434789 -0.1524687 -0.2170614 -0.1438460 2.1247899 20 Mg 1.7581780 -0.1656264 0.2229571 0.0512039 1.7434789 -0.1524687 0.2170614 -0.1438460 2.1247899 21 Mg 2.1247899 -0.2170614 0.1438460 -0.2229571 1.7581780 -0.1656264 0.1524687 0.0512039 1.7434789 22 Mg 1.7434789 0.1524687 -0.0512039 0.1438460 2.1247899 0.2170614 0.1656264 0.2229571 1.7581780 23 Mg 1.7434789 0.1524687 0.0512039 0.1438460 2.1247899 -0.2170614 -0.1656264 -0.2229571 1.7581780 24 Mg 1.7434789 -0.1524687 0.0512039 -0.1438460 2.1247899 0.2170614 -0.1656264 0.2229571 1.7581780 25 P -2.8766497 -0.2443278 0.4475825 -0.4475825 -2.8766497 -0.2443278 0.2443278 -0.4475825 -2.8766497 26 P -2.8766497 0.2443278 -0.4475825 0.4475825 -2.8766497 -0.2443278 -0.2443278 -0.4475825 -2.8766497 27 P -2.8766497 0.2443278 0.4475825 0.4475825 -2.8766497 0.2443278 0.2443278 0.4475825 -2.8766497 28 P -2.8766497 -0.2443278 -0.4475825 -0.4475825 -2.8766497 0.2443278 -0.2443278 0.4475825 -2.8766497 29 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 30 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 31 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 32 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 33 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 34 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 35 P -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 36 P -2.7352499 0.0000000 0.2552093 0.0000000 -2.6796629 0.0000000 0.4023419 0.0000000 -2.9613312 37 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 38 P -2.7352499 0.0000000 -0.2552093 0.0000000 -2.6796629 0.0000000 -0.4023419 0.0000000 -2.9613312 39 P -2.6796629 0.0000000 0.0000000 0.0000000 -2.9613312 0.4023419 0.0000000 0.2552093 -2.7352499 40 P -2.9613312 -0.4023419 0.0000000 -0.2552093 -2.7352499 0.0000000 0.0000000 0.0000000 -2.6796629 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (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 ... [ 6 6 6 ] 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: 0.44, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 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 2.690 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 8.847 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.261 ( 0.000 0.000 0.000) 0.000 9.261 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.179 ( 0.000 0.000 0.000) 0.000 10.179 ( 0.000 0.000 0.000) 0.000 10.179 ( 0.000 0.000 0.000) 0.000 10.317 ( 0.000 0.000 0.000) 0.000 10.452 ( 0.000 0.000 0.000) 0.000 10.452 ( 0.000 0.000 0.000) 0.000 10.460 ( 0.000 0.000 0.000) 0.000 10.532 ( 0.000 0.000 0.000) 0.000 10.532 ( 0.000 0.000 0.000) 0.000 10.532 ( 0.000 0.000 0.000) 0.000 10.588 ( 0.000 0.000 0.000) 0.000 10.588 ( 0.000 0.000 0.000) 0.000 10.588 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.428 ( 0.000 0.000 0.000) 0.000 11.428 ( 0.000 0.000 0.000) 0.000 11.428 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.000 25.480 26.363) 36.664 0.795 ( -0.000 28.840 27.942) 40.156 1.317 ( -0.000 46.145 46.166) 65.274 2.627 ( 0.000 -6.272 -5.257) 8.184 2.741 ( 0.000 -3.069 0.845) 3.183 2.770 ( -0.000 4.954 -2.923) 5.752 2.814 ( -0.000 0.954 3.380) 3.512 3.110 ( 0.000 -5.205 -5.632) 7.668 3.204 ( 0.000 -4.324 -5.931) 7.340 3.266 ( 0.000 -4.735 0.788) 4.800 3.426 ( 0.000 -1.030 -10.148) 10.201 3.470 ( 0.000 -11.179 -2.432) 11.441 3.543 ( -0.000 6.195 -4.311) 7.548 3.549 ( 0.000 -6.719 -3.568) 7.607 3.607 ( 0.000 -1.051 -4.413) 4.537 3.618 ( -0.000 0.010 10.420) 10.420 3.764 ( -0.000 2.048 6.339) 6.661 3.792 ( -0.000 12.226 5.773) 13.520 4.037 ( 0.000 -13.592 -12.571) 18.514 4.113 ( 0.000 0.582 -10.267) 10.284 4.139 ( 0.000 -7.566 0.346) 7.573 4.374 ( 0.000 -4.968 -7.630) 9.104 4.444 ( 0.000 -15.037 -3.834) 15.518 4.454 ( 0.000 -1.522 -7.609) 7.760 4.477 ( 0.000 -9.160 5.839) 10.863 4.551 ( 0.000 5.238 -12.931) 13.952 4.706 ( -0.000 2.595 5.574) 6.149 4.892 ( 0.000 2.028 -6.651) 6.954 4.961 ( -0.000 1.645 -0.268) 1.667 5.003 ( -0.000 -5.676 7.516) 9.418 5.015 ( 0.000 -2.782 -2.069) 3.467 5.090 ( -0.000 4.514 3.391) 5.645 5.177 ( -0.000 9.550 7.521) 12.156 5.345 ( 0.000 -8.751 -1.062) 8.815 5.384 ( 0.000 -0.548 -7.610) 7.630 5.472 ( -0.000 2.493 1.083) 2.718 5.577 ( -0.000 3.248 1.428) 3.548 5.757 ( 0.000 -4.132 -1.389) 4.359 5.795 ( 0.000 1.906 -2.026) 2.782 5.803 ( 0.000 -3.232 2.027) 3.815 5.845 ( -0.000 -0.571 2.642) 2.703 5.845 ( 0.000 -1.711 0.942) 1.953 5.864 ( -0.000 4.957 -1.496) 5.178 5.884 ( -0.000 5.002 -0.054) 5.003 5.955 ( -0.000 4.661 3.794) 6.010 5.964 ( -0.000 1.244 1.440) 1.903 5.971 ( -0.000 4.478 7.788) 8.984 5.976 ( -0.000 3.064 3.137) 4.385 6.107 ( 0.000 -4.174 -10.628) 11.418 6.213 ( 0.000 -10.566 6.050) 12.175 6.330 ( 0.000 2.417 -3.969) 4.647 6.356 ( -0.000 5.980 -3.806) 7.089 6.381 ( 0.000 -3.662 0.070) 3.663 6.441 ( -0.000 -0.669 3.394) 3.459 6.499 ( 0.000 -1.933 -1.597) 2.507 6.554 ( -0.000 2.549 -0.835) 2.683 6.558 ( -0.000 -0.736 2.194) 2.314 6.851 ( 0.000 -2.563 -1.686) 3.068 6.994 ( 0.000 -6.621 -1.676) 6.830 7.006 ( 0.000 1.846 -9.355) 9.535 7.154 ( -0.000 1.718 3.352) 3.767 7.282 ( -0.000 -7.159 7.950) 10.698 7.317 ( -0.000 5.667 -5.444) 7.858 7.588 ( -0.000 2.153 -1.253) 2.491 7.705 ( -0.000 6.918 10.698) 12.740 7.715 ( -0.000 7.510 6.130) 9.694 7.724 ( -0.000 6.649 5.278) 8.489 7.740 ( -0.000 8.356 11.260) 14.022 7.814 ( -0.000 12.370 10.899) 16.486 8.090 ( -0.000 -0.083 1.123) 1.126 8.096 ( -0.000 2.040 0.515) 2.104 8.135 ( -0.000 2.505 2.623) 3.626 8.464 ( 0.000 -6.989 -8.369) 10.904 8.517 ( 0.000 -5.682 -3.367) 6.605 8.583 ( 0.000 0.193 -0.445) 0.485 8.710 ( 0.000 -4.195 -4.210) 5.943 8.749 ( 0.000 -2.473 -1.755) 3.032 8.767 ( 0.000 0.228 -1.767) 1.782 8.784 ( 0.000 -0.574 0.435) 0.721 8.945 ( 0.000 -2.648 -2.541) 3.670 8.949 ( 0.000 -1.942 -2.008) 2.793 9.123 ( -0.000 -0.013 0.858) 0.858 9.158 ( 0.000 -3.296 -3.884) 5.094 9.178 ( 0.000 0.240 -0.850) 0.883 9.215 ( 0.000 -1.997 -3.258) 3.822 9.224 ( -0.000 6.185 7.258) 9.536 9.287 ( -0.000 2.673 3.277) 4.229 9.385 ( 0.000 -1.765 -0.496) 1.833 9.440 ( -0.000 0.707 4.075) 4.136 9.453 ( -0.000 5.481 1.425) 5.663 9.613 ( -0.000 -0.696 0.915) 1.150 9.627 ( -0.000 3.551 2.240) 4.199 9.664 ( -0.000 4.137 1.767) 4.498 9.693 ( -0.000 6.243 7.372) 9.660 9.746 ( 0.000 -1.966 -1.655) 2.570 9.956 ( 0.000 -5.307 -3.462) 6.336 10.026 ( 0.000 0.531 -0.543) 0.760 10.058 ( -0.000 1.795 1.637) 2.429 10.112 ( 0.000 0.820 -6.997) 7.045 10.147 ( -0.000 -3.969 6.441) 7.566 10.221 ( -0.000 3.083 1.721) 3.531 10.314 ( 0.000 -0.035 -0.111) 0.117 10.401 ( 0.000 -2.849 -3.943) 4.865 10.443 ( 0.000 0.146 -5.769) 5.771 10.481 ( 0.000 -3.903 -0.056) 3.904 10.482 ( -0.000 -0.873 2.180) 2.349 10.566 ( 0.000 -0.388 -2.745) 2.772 10.594 ( -0.000 11.139 -0.101) 11.140 10.598 ( -0.000 -1.335 10.039) 10.128 10.625 ( -0.000 0.380 2.649) 2.676 10.640 ( -0.000 2.871 1.644) 3.309 11.060 ( 0.000 -4.938 -7.942) 9.351 11.078 ( 0.000 -5.936 -3.610) 6.947 11.102 ( 0.000 -7.973 -5.774) 9.844 11.104 ( 0.000 -3.027 -3.282) 4.464 11.194 ( 0.000 -1.432 -2.944) 3.274 11.445 ( -0.000 0.676 1.639) 1.773 11.476 ( -0.000 3.245 2.108) 3.870 11.500 ( -0.000 2.807 3.235) 4.283 11.946 ( 0.000 -2.723 -2.749) 3.869 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.000 21.408 21.860) 30.597 1.571 ( -0.000 27.444 26.864) 38.404 2.369 ( 0.000 -13.900 -11.356) 17.949 2.477 ( -0.000 30.050 29.563) 42.154 2.685 ( 0.000 -5.568 0.449) 5.586 2.701 ( 0.000 -4.813 -8.506) 9.773 2.825 ( -0.000 11.303 -2.651) 11.610 3.046 ( 0.000 -10.921 -7.309) 13.141 3.064 ( 0.000 -5.816 1.020) 5.905 3.114 ( 0.000 -3.130 -0.769) 3.223 3.201 ( 0.000 -13.422 -6.694) 14.999 3.250 ( 0.000 4.199 -10.838) 11.623 3.476 ( 0.000 -7.898 0.536) 7.916 3.522 ( 0.000 -7.580 -0.409) 7.591 3.530 ( -0.000 -3.535 5.287) 6.360 3.662 ( 0.000 6.820 -10.796) 12.770 3.670 ( 0.000 -6.215 -11.526) 13.095 3.904 ( -0.000 1.073 13.444) 13.487 3.962 ( -0.000 8.014 -1.712) 8.195 4.060 ( 0.000 8.104 -8.613) 11.826 4.200 ( -0.000 1.916 7.480) 7.721 4.231 ( 0.000 -16.952 7.757) 18.642 4.290 ( -0.000 -2.498 5.530) 6.068 4.385 ( 0.000 7.180 -9.533) 11.935 4.429 ( 0.000 3.066 -11.427) 11.831 4.472 ( -0.000 -4.373 5.449) 6.987 4.809 ( -0.000 2.722 -0.912) 2.871 4.849 ( 0.000 -1.375 -3.541) 3.799 4.889 ( 0.000 -0.529 -6.585) 6.606 4.910 ( 0.000 -15.728 -15.828) 22.314 4.925 ( 0.000 -9.856 -4.483) 10.827 4.989 ( 0.000 -8.407 4.595) 9.580 5.268 ( -0.000 6.016 9.795) 11.495 5.374 ( -0.000 6.212 -1.902) 6.497 5.411 ( -0.000 7.217 5.516) 9.084 5.528 ( -0.000 2.906 2.437) 3.792 5.645 ( 0.000 -0.615 -5.536) 5.570 5.654 ( 0.000 -0.425 -5.779) 5.795 5.764 ( 0.000 -5.475 2.286) 5.933 5.769 ( -0.000 -2.307 2.544) 3.434 5.809 ( -0.000 4.032 -0.542) 4.068 5.894 ( -0.000 1.770 -1.334) 2.217 5.906 ( -0.000 2.081 4.453) 4.916 5.937 ( -0.000 5.089 -3.798) 6.351 5.978 ( 0.000 -3.006 2.354) 3.818 6.036 ( -0.000 -1.307 7.154) 7.272 6.063 ( -0.000 3.570 3.327) 4.880 6.116 ( -0.000 2.785 7.178) 7.699 6.169 ( -0.000 2.633 5.682) 6.262 6.266 ( 0.000 -5.736 -4.363) 7.207 6.267 ( -0.000 8.021 4.006) 8.966 6.336 ( -0.000 6.099 -5.312) 8.088 6.382 ( -0.000 -0.220 1.376) 1.393 6.448 ( 0.000 -2.221 2.130) 3.077 6.453 ( 0.000 -2.792 -0.665) 2.870 6.547 ( 0.000 -5.993 3.364) 6.873 6.558 ( 0.000 2.685 -3.702) 4.573 6.742 ( 0.000 -6.482 -4.193) 7.720 6.857 ( 0.000 -4.509 -6.112) 7.596 6.872 ( 0.000 1.146 -11.684) 11.740 7.199 ( -0.000 0.296 1.537) 1.565 7.253 ( 0.000 -6.285 3.315) 7.105 7.433 ( -0.000 8.686 5.464) 10.262 7.622 ( -0.000 3.186 1.813) 3.666 7.811 ( 0.000 -2.778 1.037) 2.965 7.861 ( 0.000 -0.304 -1.364) 1.398 7.919 ( -0.000 6.545 6.275) 9.067 7.987 ( -0.000 3.793 3.245) 4.992 8.123 ( -0.000 13.913 10.733) 17.572 8.133 ( 0.000 -3.981 1.641) 4.306 8.219 ( 0.000 2.693 -11.354) 11.669 8.263 ( -0.000 10.819 11.174) 15.553 8.283 ( -0.000 -2.986 7.741) 8.297 8.387 ( -0.000 1.214 0.698) 1.401 8.536 ( 0.000 -2.458 -1.632) 2.950 8.694 ( -0.000 1.720 2.208) 2.798 8.712 ( 0.000 -0.701 -0.011) 0.701 8.759 ( 0.000 1.351 -1.637) 2.123 8.796 ( -0.000 0.711 1.219) 1.411 8.874 ( 0.000 -1.534 -2.319) 2.781 8.905 ( 0.000 -1.026 -0.711) 1.248 9.006 ( 0.000 -6.372 -7.622) 9.935 9.080 ( 0.000 -4.676 -0.510) 4.704 9.118 ( 0.000 -3.658 -5.078) 6.258 9.152 ( 0.000 0.684 -2.586) 2.675 9.305 ( 0.000 -4.801 -2.185) 5.275 9.360 ( -0.000 -1.454 2.272) 2.698 9.367 ( -0.000 3.930 -0.390) 3.950 9.507 ( -0.000 -1.011 6.451) 6.530 9.538 ( -0.000 3.811 0.218) 3.817 9.618 ( -0.000 -0.785 1.436) 1.636 9.661 ( 0.000 2.591 -6.544) 7.038 9.729 ( -0.000 3.876 3.053) 4.934 9.788 ( -0.000 3.717 1.380) 3.964 9.890 ( -0.000 -3.308 5.201) 6.164 9.933 ( -0.000 6.693 10.378) 12.349 10.028 ( 0.000 0.409 -1.170) 1.240 10.060 ( -0.000 3.527 -2.417) 4.276 10.120 ( -0.000 3.815 2.503) 4.563 10.212 ( -0.000 -2.006 6.659) 6.954 10.272 ( -0.000 0.301 0.635) 0.702 10.290 ( 0.000 -3.281 -4.091) 5.244 10.343 ( -0.000 3.540 1.633) 3.898 10.367 ( 0.000 -0.483 -3.103) 3.141 10.455 ( 0.000 -1.006 0.930) 1.370 10.495 ( 0.000 0.104 -0.158) 0.189 10.517 ( 0.000 0.805 -2.626) 2.747 10.655 ( -0.000 0.905 0.089) 0.909 10.682 ( -0.000 -0.677 0.855) 1.091 10.698 ( -0.000 6.920 -5.440) 8.803 10.706 ( -0.000 -4.615 8.387) 9.572 10.843 ( 0.000 -4.598 -10.620) 11.573 10.923 ( 0.000 -4.461 -5.738) 7.268 10.932 ( 0.000 -8.478 -0.667) 8.504 11.009 ( 0.000 -4.824 0.295) 4.833 11.120 ( 0.000 -0.044 -6.173) 6.173 11.488 ( -0.000 0.710 2.984) 3.067 11.545 ( -0.000 3.234 -1.102) 3.416 11.572 ( -0.000 1.959 4.808) 5.192 11.838 ( 0.000 -4.736 -4.931) 6.837 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 0.000 -17.402 -16.645) 24.081 1.951 ( -0.000 17.402 16.645) 24.081 2.281 ( 0.000 -22.436 -23.360) 32.389 2.281 ( -0.000 22.436 23.360) 32.389 2.614 ( 0.000 -3.733 1.047) 3.877 2.614 ( -0.000 3.733 -1.047) 3.877 2.966 ( 0.000 -10.594 0.085) 10.594 2.966 ( -0.000 10.594 -0.085) 10.594 3.042 ( 0.000 0.898 -1.830) 2.038 3.042 ( -0.000 -0.898 1.830) 2.038 3.257 ( 0.000 -7.481 -0.621) 7.507 3.257 ( -0.000 7.481 0.621) 7.507 3.427 ( 0.000 -3.465 -7.482) 8.245 3.427 ( -0.000 3.465 7.482) 8.245 3.599 ( 0.000 2.603 -8.935) 9.306 3.599 ( -0.000 -2.603 8.935) 9.306 3.831 ( 0.000 -19.991 -13.589) 24.172 3.831 ( -0.000 19.991 13.589) 24.172 4.065 ( 0.000 -6.318 -3.804) 7.375 4.065 ( -0.000 6.318 3.804) 7.375 4.134 ( 0.000 -8.032 -0.727) 8.064 4.134 ( -0.000 8.032 0.727) 8.064 4.346 ( -0.000 1.810 -1.664) 2.459 4.346 ( 0.000 -1.810 1.664) 2.459 4.388 ( 0.000 7.295 -7.492) 10.456 4.388 ( -0.000 -7.295 7.492) 10.456 4.680 ( 0.000 0.259 -11.936) 11.939 4.680 ( -0.000 -0.259 11.936) 11.939 4.857 ( 0.000 3.906 -5.033) 6.371 4.857 ( -0.000 -3.906 5.033) 6.371 4.935 ( 0.000 -8.809 4.810) 10.037 4.935 ( -0.000 8.809 -4.810) 10.037 5.438 ( 0.000 1.585 -4.751) 5.008 5.438 ( -0.000 -1.585 4.751) 5.008 5.530 ( 0.000 -0.497 -3.147) 3.186 5.530 ( -0.000 0.497 3.147) 3.186 5.550 ( 0.000 -0.866 -4.804) 4.881 5.550 ( -0.000 0.866 4.804) 4.881 5.784 ( 0.000 -1.793 -0.491) 1.859 5.784 ( -0.000 1.793 0.491) 1.859 5.878 ( 0.000 -3.196 0.981) 3.343 5.878 ( -0.000 3.196 -0.981) 3.343 5.939 ( 0.000 -4.966 2.819) 5.710 5.939 ( -0.000 4.966 -2.819) 5.710 6.045 ( 0.000 -5.374 -4.083) 6.749 6.045 ( -0.000 5.374 4.083) 6.749 6.136 ( 0.000 -3.140 -0.746) 3.227 6.136 ( -0.000 3.140 0.746) 3.227 6.220 ( 0.000 -0.778 -2.492) 2.610 6.220 ( -0.000 0.778 2.492) 2.610 6.350 ( 0.000 -0.236 -0.661) 0.702 6.350 ( -0.000 0.236 0.661) 0.702 6.411 ( 0.000 -0.357 -1.536) 1.577 6.411 ( -0.000 0.357 1.536) 1.577 6.521 ( 0.000 -8.105 3.938) 9.011 6.521 ( -0.000 8.105 -3.938) 9.011 6.566 ( 0.000 -3.390 -6.610) 7.429 6.566 ( -0.000 3.390 6.610) 7.429 6.772 ( 0.000 2.231 -3.292) 3.977 6.772 ( -0.000 -2.231 3.292) 3.977 7.221 ( 0.000 -1.819 0.135) 1.824 7.221 ( -0.000 1.819 -0.135) 1.824 7.669 ( 0.000 -12.976 -4.931) 13.881 7.669 ( -0.000 12.976 4.931) 13.881 7.731 ( 0.000 -1.413 -8.635) 8.750 7.731 ( -0.000 1.413 8.635) 8.750 8.035 ( 0.000 -6.563 1.531) 6.739 8.035 ( -0.000 6.563 -1.531) 6.739 8.080 ( 0.000 -1.136 -8.554) 8.629 8.080 ( -0.000 1.136 8.554) 8.629 8.341 ( 0.000 -3.342 0.619) 3.398 8.341 ( -0.000 3.342 -0.619) 3.398 8.484 ( 0.000 -2.242 -0.539) 2.306 8.484 ( -0.000 2.242 0.539) 2.306 8.605 ( 0.000 -10.046 -10.315) 14.398 8.605 ( -0.000 10.046 10.315) 14.398 8.764 ( 0.000 -1.118 -3.362) 3.543 8.764 ( -0.000 1.118 3.362) 3.543 8.806 ( 0.000 -0.261 -0.411) 0.487 8.806 ( -0.000 0.261 0.411) 0.487 8.905 ( 0.000 1.994 -2.163) 2.942 8.905 ( -0.000 -1.994 2.163) 2.942 9.018 ( 0.000 0.014 -1.370) 1.370 9.018 ( -0.000 -0.014 1.370) 1.370 9.183 ( 0.000 -6.296 -1.042) 6.382 9.183 ( -0.000 6.296 1.042) 6.382 9.371 ( 0.000 1.977 -3.005) 3.597 9.371 ( -0.000 -1.977 3.005) 3.597 9.556 ( 0.000 1.222 -2.218) 2.532 9.556 ( -0.000 -1.222 2.218) 2.532 9.633 ( 0.000 4.158 -5.447) 6.852 9.633 ( -0.000 -4.158 5.447) 6.852 9.793 ( 0.000 -1.640 -0.648) 1.763 9.793 ( -0.000 1.640 0.648) 1.763 9.959 ( 0.000 -1.971 -3.305) 3.848 9.959 ( -0.000 1.971 3.305) 3.848 10.115 ( 0.000 -0.999 -3.133) 3.288 10.115 ( -0.000 0.999 3.133) 3.288 10.196 ( 0.000 -3.239 -1.181) 3.447 10.196 ( -0.000 3.239 1.181) 3.447 10.237 ( 0.000 -5.239 0.159) 5.242 10.237 ( -0.000 5.239 -0.159) 5.242 10.403 ( 0.000 -0.994 -3.278) 3.425 10.403 ( -0.000 0.994 3.278) 3.425 10.463 ( 0.000 -2.740 -1.493) 3.121 10.463 ( -0.000 2.740 1.493) 3.121 10.591 ( 0.000 -4.203 -6.041) 7.360 10.591 ( -0.000 4.203 6.041) 7.360 10.646 ( 0.000 -0.675 -0.516) 0.849 10.646 ( -0.000 0.675 0.516) 0.849 10.724 ( 0.000 -0.303 -2.367) 2.387 10.724 ( -0.000 0.303 2.367) 2.387 10.869 ( -0.000 6.020 -5.010) 7.832 10.869 ( 0.000 -6.020 5.010) 7.832 11.030 ( 0.000 2.943 -8.807) 9.286 11.030 ( -0.000 -2.943 8.807) 9.286 11.536 ( 0.000 0.067 -2.674) 2.675 11.536 ( -0.000 -0.067 2.674) 2.675 11.695 ( 0.000 -4.753 -5.446) 7.228 11.695 ( -0.000 4.753 5.446) 7.228 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 9.138 15.799 29.493) 34.684 1.294 ( 15.432 8.741 29.839) 34.712 2.236 ( 25.499 25.264 46.355) 58.628 2.485 ( -9.973 -7.850 -4.321) 13.407 2.638 ( -10.209 -5.781 -5.236) 12.847 2.666 ( -3.388 -9.678 -3.897) 10.969 2.923 ( 7.561 -1.134 -6.125) 9.797 3.003 ( -10.501 -2.525 -7.621) 13.218 3.065 ( -5.328 -3.574 -2.181) 6.776 3.180 ( -2.401 -0.849 -11.208) 11.494 3.272 ( -0.944 -6.501 -8.632) 10.848 3.338 ( -4.750 -5.781 -4.158) 8.560 3.462 ( 2.283 8.599 -5.639) 10.533 3.537 ( 2.093 2.956 -7.046) 7.923 3.603 ( -2.025 5.856 -3.365) 7.051 3.652 ( 6.449 -1.537 1.636) 6.829 3.802 ( -0.600 -3.580 -10.187) 10.814 3.877 ( -2.043 -2.416 1.385) 3.454 3.938 ( 1.013 1.718 -0.789) 2.144 3.969 ( 2.903 -3.242 3.024) 5.299 4.152 ( -3.477 0.014 5.572) 6.568 4.234 ( 2.209 5.969 -9.873) 11.747 4.329 ( 1.584 5.863 -14.616) 15.827 4.347 ( 2.725 -0.051 -0.336) 2.746 4.486 ( -2.196 -0.360 2.173) 3.110 4.559 ( -0.045 -6.440 -1.824) 6.693 4.665 ( -3.663 -3.512 8.152) 9.603 4.933 ( -0.823 -2.039 2.173) 3.091 4.938 ( 3.568 1.263 -5.345) 6.549 4.982 ( -3.273 -4.754 3.531) 6.766 5.048 ( -5.828 -0.800 1.266) 6.017 5.184 ( -4.671 0.468 -1.659) 4.979 5.205 ( -3.831 3.073 8.378) 9.712 5.299 ( 2.041 4.117 -1.956) 4.994 5.415 ( 11.017 -9.905 -4.414) 15.458 5.453 ( 0.171 3.638 -0.903) 3.752 5.582 ( 2.185 2.641 -0.116) 3.430 5.705 ( 2.053 -1.895 -6.903) 7.447 5.730 ( -3.189 1.808 -1.699) 4.040 5.804 ( -2.633 0.515 0.542) 2.737 5.820 ( -1.021 -2.600 0.345) 2.814 5.844 ( -3.572 -3.154 1.228) 4.921 5.895 ( 1.911 -1.757 1.077) 2.811 5.944 ( -0.875 0.497 -2.177) 2.398 5.974 ( -3.619 0.448 1.795) 4.064 6.001 ( 2.555 1.616 2.342) 3.825 6.019 ( 1.226 1.904 2.177) 3.141 6.094 ( 2.998 4.732 5.286) 7.702 6.132 ( 2.176 3.882 2.248) 4.986 6.147 ( 5.150 3.833 2.892) 7.041 6.294 ( -1.530 -1.936 0.491) 2.516 6.349 ( -0.149 -1.944 -2.130) 2.887 6.379 ( 0.398 -1.513 -0.575) 1.666 6.442 ( -4.012 -3.059 -0.851) 5.117 6.470 ( -3.309 -0.998 4.536) 5.702 6.531 ( -0.428 -0.277 -2.575) 2.625 6.593 ( -2.187 -1.856 3.447) 4.484 6.773 ( -2.793 -1.467 -7.302) 7.955 6.845 ( -2.933 -6.454 -6.306) 9.488 6.919 ( -6.693 -9.230 -1.930) 11.564 7.227 ( 9.175 7.018 -5.545) 12.813 7.286 ( 4.421 11.337 -3.288) 12.605 7.493 ( 1.590 1.169 10.931) 11.108 7.684 ( 2.752 -7.749 11.464) 14.109 7.729 ( -4.725 4.887 7.724) 10.289 7.776 ( -0.574 0.277 10.945) 10.963 7.896 ( 3.870 2.863 3.897) 6.193 7.949 ( 3.654 1.533 3.114) 5.040 7.987 ( 1.306 2.924 7.400) 8.064 8.137 ( 1.239 4.130 -0.859) 4.397 8.172 ( 5.314 2.852 5.234) 7.986 8.206 ( 4.404 3.016 0.799) 5.397 8.286 ( 6.599 6.723 -4.834) 10.588 8.504 ( -8.742 -1.568 0.852) 8.923 8.519 ( -1.701 -7.810 -0.238) 7.997 8.636 ( -3.354 -2.998 -2.203) 5.010 8.748 ( 3.266 3.555 -0.188) 4.831 8.761 ( 1.677 -0.758 -0.521) 1.913 8.787 ( -0.606 0.651 1.990) 2.179 8.891 ( -1.210 -1.541 -2.687) 3.325 8.898 ( -1.785 -1.554 -2.536) 3.469 9.071 ( -2.413 -2.811 -4.925) 6.163 9.080 ( -5.904 -4.146 -4.297) 8.397 9.095 ( -1.868 -3.524 -2.966) 4.970 9.238 ( 1.028 0.312 -1.440) 1.796 9.299 ( -0.324 -0.454 1.030) 1.171 9.350 ( 1.390 2.817 1.506) 3.484 9.387 ( 3.268 3.812 -0.666) 5.065 9.483 ( 2.980 4.656 0.736) 5.577 9.531 ( 2.429 1.426 2.739) 3.929 9.628 ( 0.760 2.238 -2.523) 3.457 9.661 ( 2.740 -0.791 3.317) 4.374 9.708 ( 1.361 0.269 -0.441) 1.456 9.787 ( 6.948 1.489 3.414) 7.883 9.820 ( 1.749 8.069 6.968) 10.804 9.897 ( -2.398 0.248 1.435) 2.805 10.019 ( -1.438 -1.144 -1.349) 2.280 10.059 ( 1.867 -1.162 2.891) 3.633 10.127 ( 4.330 1.894 0.441) 4.746 10.187 ( -4.938 3.345 2.209) 6.360 10.245 ( -0.804 -3.173 6.111) 6.933 10.319 ( 0.640 0.058 1.373) 1.516 10.341 ( 0.269 -1.217 -5.739) 5.872 10.401 ( -2.207 -0.120 -3.198) 3.887 10.435 ( -1.706 -4.297 -0.092) 4.624 10.522 ( 3.020 4.626 -3.110) 6.340 10.548 ( 6.425 2.029 -2.210) 7.091 10.578 ( 1.357 2.460 -1.694) 3.281 10.628 ( -0.793 0.251 1.221) 1.478 10.693 ( 2.317 2.947 0.795) 3.832 10.751 ( -3.602 -3.367 9.613) 10.804 10.897 ( -0.832 -4.219 -12.098) 12.839 10.950 ( -5.917 -3.238 -7.606) 10.165 10.973 ( -2.377 -0.986 -7.507) 7.936 11.037 ( -3.834 -2.418 -2.806) 5.331 11.155 ( -4.367 -6.790 2.699) 8.513 11.479 ( 0.562 2.205 1.348) 2.645 11.516 ( 2.963 0.981 2.107) 3.766 11.558 ( -0.816 -0.050 4.191) 4.269 11.874 ( -4.487 -4.560 -2.919) 7.032 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 7.222 9.796 22.740) 25.792 1.918 ( -1.597 18.705 22.670) 29.434 2.246 ( -0.914 -19.375 -2.857) 19.606 2.406 ( -12.762 -7.185 -7.924) 16.652 2.540 ( -8.195 -3.073 -6.693) 11.018 2.620 ( -10.472 -7.239 -7.815) 14.938 2.701 ( -13.231 -9.471 -6.938) 17.689 2.820 ( -22.142 -9.300 -3.246) 24.234 3.092 ( 11.437 7.840 -4.799) 14.674 3.211 ( 5.699 3.415 -4.027) 7.769 3.296 ( 13.858 11.845 12.387) 22.040 3.358 ( 6.140 5.554 11.337) 14.038 3.477 ( 7.361 -2.398 -4.878) 9.150 3.480 ( 1.082 0.221 -5.765) 5.870 3.518 ( 3.890 7.326 -7.594) 11.246 3.599 ( 8.730 3.761 0.890) 9.547 3.771 ( 10.776 1.297 5.371) 12.110 3.872 ( -1.778 8.604 -2.896) 9.251 3.969 ( 4.166 5.170 -4.211) 7.862 3.998 ( -3.765 4.469 0.168) 5.846 4.160 ( -3.354 6.555 -11.260) 13.454 4.233 ( 0.934 10.476 -9.654) 14.277 4.312 ( 4.150 -6.844 5.416) 9.664 4.410 ( -1.160 -9.051 11.709) 14.844 4.435 ( 5.370 -7.000 -2.016) 9.050 4.543 ( 9.130 -0.586 0.250) 9.153 4.706 ( -3.635 -7.180 -4.554) 9.247 4.758 ( 6.166 -9.113 -5.531) 12.315 4.839 ( -0.895 -3.336 -2.831) 4.466 4.956 ( -1.045 -4.532 7.548) 8.866 4.961 ( 5.634 -5.618 4.370) 9.078 5.113 ( 2.418 -10.743 2.637) 11.323 5.266 ( -8.706 11.996 -4.209) 15.408 5.349 ( -6.949 3.991 1.907) 8.237 5.445 ( -5.751 4.574 1.547) 7.509 5.524 ( 0.657 3.135 1.182) 3.414 5.605 ( 4.323 -1.548 -1.560) 4.849 5.624 ( 2.397 -0.853 -0.597) 2.614 5.741 ( -3.199 0.919 -2.325) 4.060 5.788 ( 0.941 -1.582 -0.438) 1.892 5.810 ( -0.524 2.610 3.085) 4.075 5.831 ( -4.105 0.426 0.848) 4.214 5.887 ( -5.489 0.213 -1.958) 5.831 5.947 ( -1.503 0.088 -0.480) 1.580 6.007 ( -1.516 1.322 2.866) 3.501 6.055 ( -5.163 2.077 -1.859) 5.867 6.105 ( -0.631 -0.790 4.655) 4.764 6.166 ( -0.358 1.386 -0.045) 1.432 6.189 ( 1.918 2.281 0.299) 2.995 6.236 ( 4.737 -1.832 2.646) 5.727 6.265 ( 3.568 -1.731 -2.182) 4.527 6.329 ( 3.198 7.215 -1.970) 8.134 6.386 ( -5.147 -2.625 1.158) 5.892 6.426 ( -5.451 -0.254 6.594) 8.559 6.489 ( -0.803 -3.518 2.034) 4.143 6.513 ( -2.788 -0.515 2.564) 3.823 6.596 ( -1.463 -3.384 -1.523) 3.989 6.629 ( -4.239 -1.976 -3.610) 5.908 6.686 ( -4.444 -5.071 -3.945) 7.812 6.766 ( -8.263 -8.203 0.264) 11.646 7.240 ( 10.230 7.085 -6.204) 13.904 7.393 ( 7.045 12.254 -6.206) 15.437 7.542 ( 7.608 -1.044 0.918) 7.733 7.761 ( 5.975 -6.076 1.275) 8.616 7.782 ( 4.528 -2.850 1.318) 5.511 7.828 ( -0.963 -3.795 2.093) 4.439 7.947 ( -1.452 4.800 0.005) 5.014 8.047 ( -3.140 2.103 8.008) 8.855 8.065 ( -0.047 -0.120 0.499) 0.515 8.184 ( -6.505 0.335 6.912) 9.498 8.195 ( 0.025 -3.119 4.095) 5.147 8.363 ( -3.867 0.863 5.617) 6.874 8.432 ( 0.002 -0.274 2.339) 2.355 8.462 ( -2.531 0.319 5.190) 5.783 8.483 ( -1.540 1.858 2.146) 3.230 8.613 ( -8.193 -0.599 0.877) 8.261 8.733 ( 0.241 -0.280 -2.616) 2.642 8.781 ( 1.561 -3.704 -3.103) 5.078 8.847 ( 1.967 2.475 1.235) 3.395 8.865 ( -2.391 1.865 -0.762) 3.127 8.881 ( 5.469 0.900 -0.048) 5.543 8.920 ( 1.833 -0.650 -0.665) 2.055 8.989 ( -3.295 -1.145 -3.174) 4.716 9.038 ( -0.999 -0.976 -2.673) 3.016 9.186 ( 4.065 -0.205 -3.649) 5.467 9.269 ( 1.080 -3.129 -1.433) 3.607 9.373 ( 0.379 1.318 -1.467) 2.008 9.391 ( 2.462 0.995 -2.059) 3.360 9.537 ( 3.648 4.362 -4.661) 7.352 9.553 ( 2.741 4.238 -3.337) 6.050 9.612 ( 4.898 2.201 -1.142) 5.490 9.706 ( 4.184 -2.325 5.065) 6.969 9.753 ( -0.665 3.075 0.349) 3.165 9.802 ( 1.733 1.168 -0.260) 2.106 9.959 ( -1.786 -3.251 3.273) 4.947 10.005 ( -0.382 3.297 -0.300) 3.333 10.041 ( 1.094 7.111 1.587) 7.367 10.111 ( 3.996 2.171 7.039) 8.380 10.151 ( 0.630 1.345 -0.432) 1.547 10.208 ( -1.014 -2.368 -1.204) 2.844 10.244 ( 0.521 -1.994 -3.680) 4.217 10.317 ( -0.603 -2.597 5.236) 5.876 10.357 ( -2.949 -1.080 -1.668) 3.556 10.374 ( -0.501 0.595 3.736) 3.816 10.414 ( -1.891 4.922 0.461) 5.293 10.513 ( 4.881 0.913 0.249) 4.972 10.558 ( 2.643 3.555 -4.009) 5.974 10.582 ( -0.525 0.310 -2.358) 2.436 10.652 ( -0.006 0.566 -0.661) 0.870 10.693 ( 1.759 -2.246 -5.129) 5.869 10.721 ( -1.675 -1.302 -1.458) 2.575 10.724 ( -0.857 -0.859 -4.503) 4.664 10.812 ( -1.704 -0.361 -5.433) 5.705 10.876 ( -0.941 2.715 -7.194) 7.746 11.041 ( -5.323 -5.765 8.044) 11.237 11.092 ( -2.448 -8.416 5.615) 10.409 11.521 ( -0.508 1.265 0.133) 1.370 11.554 ( 1.468 -1.177 3.139) 3.660 11.628 ( -2.464 1.876 5.280) 6.121 11.748 ( -3.791 -6.264 -3.706) 8.207 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 6.787 -22.783 -10.336) 25.922 1.923 ( -1.342 -23.330 -18.462) 29.781 2.220 ( 0.180 5.641 17.394) 18.287 2.423 ( -12.272 5.857 7.290) 15.429 2.572 ( -9.900 1.819 4.381) 10.978 2.610 ( -10.045 12.197 11.534) 19.563 2.708 ( -17.407 9.070 7.521) 21.019 2.798 ( -18.611 1.626 8.016) 20.329 3.118 ( 9.861 6.406 -8.429) 14.468 3.225 ( 8.336 -1.214 -2.104) 8.683 3.270 ( 11.232 -7.378 -12.158) 18.122 3.340 ( 9.571 -9.265 -4.764) 14.147 3.418 ( 4.797 5.275 -1.132) 7.219 3.469 ( 7.244 5.089 -0.751) 8.885 3.520 ( 6.625 4.449 -7.045) 10.645 3.664 ( -1.201 -4.030 -3.513) 5.480 3.810 ( 9.772 -8.450 0.448) 12.926 3.864 ( 2.564 6.160 -4.135) 7.850 4.006 ( -1.460 3.496 -9.115) 9.871 4.028 ( 1.226 3.830 -9.204) 10.044 4.072 ( -2.786 5.960 -2.802) 7.151 4.168 ( 4.657 13.944 -2.351) 14.888 4.350 ( -0.736 -8.685 7.471) 11.479 4.419 ( 2.693 -8.575 1.651) 9.139 4.472 ( 1.462 -4.200 7.295) 8.544 4.533 ( -1.271 2.936 -5.683) 6.522 4.675 ( 19.002 16.644 18.250) 31.163 4.803 ( -5.180 -1.965 0.831) 5.602 4.852 ( -2.573 0.169 9.935) 10.264 4.898 ( 1.679 -0.478 -1.053) 2.038 4.991 ( 2.829 -8.689 7.289) 11.689 5.060 ( 2.248 -4.012 5.051) 6.831 5.281 ( -5.604 -0.794 -6.193) 8.390 5.415 ( -6.838 -3.589 -2.351) 8.072 5.441 ( -10.192 11.075 -6.006) 16.205 5.507 ( 2.308 -4.481 -2.259) 5.523 5.603 ( 3.097 0.722 0.708) 3.258 5.657 ( 2.464 1.617 5.367) 6.123 5.723 ( -0.870 -0.275 -6.301) 6.367 5.735 ( -1.013 0.312 0.482) 1.165 5.828 ( -4.545 -2.905 0.700) 5.439 5.848 ( -4.787 0.559 -2.316) 5.347 5.890 ( -2.816 1.478 -2.035) 3.776 5.941 ( -0.737 0.268 3.243) 3.336 6.001 ( -1.796 -2.286 -3.344) 4.431 6.027 ( 1.618 -3.564 0.770) 3.989 6.118 ( -2.083 -3.079 -3.653) 5.212 6.169 ( 0.515 3.346 2.664) 4.308 6.183 ( 2.861 -0.866 -1.567) 3.375 6.238 ( 5.670 -2.762 -4.119) 7.533 6.260 ( -0.235 4.718 0.568) 4.757 6.358 ( -0.506 3.883 -0.991) 4.039 6.385 ( -5.334 -9.680 2.850) 11.414 6.425 ( -3.855 -3.056 -1.133) 5.048 6.478 ( -0.274 -1.428 0.981) 1.754 6.492 ( 1.880 -0.307 -0.080) 1.906 6.584 ( -2.792 -2.061 5.346) 6.373 6.630 ( -3.177 5.942 1.975) 7.021 6.712 ( -6.635 4.285 4.474) 9.077 6.783 ( -12.167 -2.068 11.149) 16.632 7.251 ( 12.702 9.191 -8.860) 18.008 7.355 ( 7.712 2.066 -10.565) 13.242 7.572 ( 6.368 0.440 -1.756) 6.621 7.711 ( 6.401 4.309 5.001) 9.195 7.774 ( 2.946 -8.610 4.203) 10.024 7.868 ( 1.450 -0.786 3.723) 4.072 7.982 ( -2.143 -2.741 -3.912) 5.235 7.997 ( -1.860 3.852 -2.254) 4.836 8.068 ( 0.773 -9.226 2.994) 9.730 8.196 ( -8.710 -10.933 -6.472) 15.404 8.239 ( -3.438 -1.901 8.483) 9.348 8.307 ( -0.037 -1.247 -1.698) 2.107 8.422 ( -3.179 -1.804 -0.438) 3.681 8.465 ( 1.067 -9.110 -4.579) 10.252 8.518 ( 0.097 -2.402 3.157) 3.968 8.587 ( -8.997 1.228 -0.827) 9.118 8.751 ( -0.549 2.396 1.235) 2.751 8.793 ( -0.262 4.080 5.272) 6.672 8.818 ( 1.733 -1.212 -1.801) 2.777 8.844 ( 2.187 0.775 -4.735) 5.273 8.920 ( 1.632 -4.127 -1.648) 4.734 8.949 ( 1.715 1.710 3.177) 3.994 8.971 ( -2.991 3.042 -0.382) 4.283 9.025 ( -0.744 4.410 1.430) 4.695 9.198 ( 1.356 3.319 -0.018) 3.585 9.259 ( 4.580 2.405 3.594) 6.299 9.338 ( 0.567 1.199 -2.829) 3.124 9.421 ( 1.476 2.186 -0.692) 2.727 9.519 ( 5.937 3.596 -5.158) 8.648 9.553 ( 2.162 3.137 -3.507) 5.179 9.633 ( 4.182 0.835 -0.607) 4.308 9.701 ( -0.147 -3.577 0.449) 3.608 9.784 ( 1.147 -2.291 -2.236) 3.400 9.793 ( 0.694 2.477 0.630) 2.648 9.934 ( 4.937 -3.901 -3.308) 7.108 9.976 ( 0.651 1.798 -0.909) 2.117 10.050 ( -1.790 -4.897 -5.747) 7.760 10.131 ( -0.084 -4.462 0.058) 4.464 10.169 ( -0.805 1.093 -0.347) 1.401 10.213 ( 1.561 -0.524 -2.612) 3.087 10.254 ( 0.601 0.864 4.802) 4.916 10.277 ( 1.986 -0.580 1.237) 2.410 10.338 ( -1.769 -0.685 -0.574) 1.982 10.375 ( -2.648 -1.934 -0.595) 3.332 10.451 ( -2.667 -2.760 -3.547) 5.227 10.491 ( 3.357 2.074 0.334) 3.960 10.554 ( 2.306 3.119 -0.530) 3.915 10.635 ( 0.707 1.780 -5.208) 5.549 10.643 ( 0.050 0.739 -1.378) 1.564 10.667 ( -0.213 4.027 5.242) 6.614 10.722 ( 0.829 2.283 1.256) 2.734 10.745 ( -2.385 6.176 2.053) 6.932 10.804 ( -0.877 5.799 -1.544) 6.065 10.870 ( -0.906 6.565 -2.455) 7.068 11.002 ( -2.217 -9.393 6.666) 11.730 11.126 ( -5.374 -5.033 8.150) 10.983 11.508 ( 0.807 -0.761 -1.497) 1.863 11.573 ( 0.238 -2.221 2.308) 3.212 11.616 ( -2.070 -5.278 -2.909) 6.372 11.751 ( -3.998 3.415 6.195) 8.125 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -2.517 -2.517 2.517) 4.359 2.148 ( -5.078 -7.839 -5.967) 11.084 2.148 ( 0.444 3.206 10.601) 11.084 2.342 ( -6.699 -9.086 -2.850) 11.643 2.342 ( -1.924 0.463 11.474) 11.643 2.499 ( -8.803 -10.436 2.270) 13.840 2.499 ( -5.536 -3.903 12.069) 13.840 2.534 ( -12.159 -12.159 12.159) 21.060 3.161 ( 8.761 8.761 -8.761) 15.174 3.252 ( 4.387 3.372 -8.448) 10.099 3.252 ( 6.418 7.433 -2.357) 10.099 3.439 ( 6.027 6.027 -6.027) 10.439 3.505 ( -1.363 -1.363 1.363) 2.362 3.558 ( 7.469 7.181 -8.619) 13.477 3.558 ( 8.044 8.331 -6.893) 13.477 3.746 ( -0.066 -0.066 0.066) 0.114 3.834 ( 3.971 2.400 -10.255) 11.256 3.834 ( 7.113 8.684 -0.829) 11.256 4.010 ( 5.647 5.647 -5.647) 9.782 4.034 ( 3.252 2.198 -7.469) 8.438 4.034 ( 5.361 6.415 -1.143) 8.438 4.326 ( 0.892 0.892 -0.892) 1.545 4.416 ( -8.135 -10.068 0.402) 12.950 4.416 ( -4.268 -2.335 12.001) 12.950 4.562 ( 2.025 2.025 -2.025) 3.507 4.621 ( 0.814 -3.653 -18.681) 19.053 4.621 ( 9.748 14.215 8.120) 19.053 4.773 ( -1.686 -2.110 -0.007) 2.701 4.773 ( -0.840 -0.416 2.533) 2.701 4.824 ( 0.726 0.726 -0.726) 1.257 5.041 ( -1.785 -1.785 1.785) 3.091 5.150 ( -4.967 -7.417 -4.833) 10.151 5.150 ( -0.067 2.383 9.867) 10.151 5.345 ( -6.230 -7.707 0.323) 9.915 5.345 ( -3.276 -1.799 9.184) 9.915 5.559 ( -1.424 -1.424 1.424) 2.466 5.661 ( -0.481 -1.364 -3.050) 3.376 5.661 ( 1.284 2.167 2.247) 3.376 5.708 ( 1.679 1.679 -1.679) 2.908 5.776 ( 0.023 -0.688 -2.869) 2.950 5.776 ( 1.446 2.157 1.400) 2.950 5.808 ( -1.930 -1.930 1.930) 3.343 5.901 ( -2.145 -2.752 -0.285) 3.500 5.901 ( -0.930 -0.322 3.359) 3.500 5.995 ( -3.055 -3.055 3.055) 5.291 6.073 ( -2.253 -2.827 -0.042) 3.616 6.073 ( -1.106 -0.532 3.401) 3.616 6.207 ( 1.014 1.014 -1.014) 1.756 6.223 ( 0.660 -0.039 -3.459) 3.522 6.223 ( 2.060 2.760 0.739) 3.522 6.266 ( 2.021 2.021 -2.021) 3.501 6.398 ( 1.856 1.538 -3.131) 3.951 6.398 ( 2.494 2.812 -1.219) 3.951 6.420 ( -2.897 -2.897 2.897) 5.018 6.479 ( -5.834 -5.834 5.834) 10.104 6.506 ( -1.147 -1.774 -1.361) 2.513 6.506 ( 0.107 0.734 2.401) 2.513 6.632 ( -3.205 -3.439 2.272) 5.221 6.632 ( -2.739 -2.505 3.672) 5.221 6.660 ( -12.709 -12.709 12.709) 22.013 7.335 ( 11.021 9.580 -16.785) 22.248 7.335 ( 13.903 15.344 -8.139) 22.248 7.483 ( 7.156 7.156 -7.156) 12.395 7.839 ( -2.199 -2.199 2.199) 3.808 7.882 ( -0.723 -1.521 -2.469) 2.988 7.882 ( 0.873 1.671 2.319) 2.988 7.909 ( -0.884 -0.884 0.884) 1.530 8.154 ( -3.521 -3.521 3.521) 6.098 8.155 ( -6.204 -7.645 0.442) 9.856 8.155 ( -3.323 -1.882 9.086) 9.856 8.260 ( -7.327 -8.823 1.346) 11.547 8.260 ( -4.337 -2.841 10.318) 11.547 8.438 ( -1.145 -1.145 1.145) 1.983 8.483 ( -3.936 -4.432 1.954) 6.241 8.483 ( -2.945 -2.449 4.928) 6.241 8.527 ( -2.868 -2.868 2.868) 4.968 8.729 ( 1.361 1.088 -2.451) 3.007 8.729 ( 1.906 2.179 -0.816) 3.007 8.842 ( -0.824 -1.542 -2.048) 2.693 8.842 ( 0.612 1.330 2.260) 2.693 8.912 ( 2.445 2.445 -2.445) 4.235 8.984 ( 1.735 1.435 -2.937) 3.701 8.984 ( 2.336 2.637 -1.135) 3.701 9.018 ( 0.955 0.955 -0.955) 1.653 9.168 ( 2.804 2.804 -2.804) 4.857 9.290 ( 1.251 1.251 -1.251) 2.166 9.361 ( 1.147 0.375 -4.235) 4.403 9.361 ( 2.691 3.463 0.397) 4.403 9.542 ( 4.449 4.270 -5.162) 8.042 9.542 ( 4.805 4.983 -4.092) 8.042 9.698 ( 0.078 -0.868 -3.861) 3.958 9.698 ( 1.969 2.915 1.814) 3.958 9.812 ( 1.304 1.043 -2.350) 2.883 9.812 ( 1.827 2.089 -0.781) 2.883 9.945 ( 0.068 0.068 -0.068) 0.118 10.004 ( 0.094 0.094 -0.094) 0.163 10.076 ( 1.143 1.143 -1.143) 1.980 10.136 ( 0.440 0.312 -0.952) 1.094 10.136 ( 0.696 0.824 -0.184) 1.094 10.255 ( -1.160 -2.064 -2.458) 3.413 10.255 ( 0.649 1.554 2.969) 3.413 10.294 ( 1.587 1.587 -1.587) 2.748 10.370 ( -3.035 -3.704 0.362) 4.802 10.370 ( -1.699 -1.030 4.372) 4.802 10.406 ( 0.927 0.927 -0.927) 1.606 10.536 ( -0.401 -0.731 -0.917) 1.239 10.536 ( 0.258 0.587 1.060) 1.239 10.582 ( -0.138 -0.138 0.138) 0.238 10.655 ( 1.234 1.234 -1.234) 2.137 10.666 ( 2.565 2.523 -2.737) 4.521 10.666 ( 2.651 2.694 -2.480) 4.521 10.719 ( 1.182 1.182 -1.182) 2.047 10.770 ( 1.864 1.204 -4.503) 5.020 10.770 ( 3.184 3.843 -0.544) 5.020 11.096 ( -8.032 -8.761 5.114) 12.939 11.096 ( -6.573 -5.843 9.491) 12.939 11.517 ( 0.141 0.141 -0.141) 0.244 11.626 ( -1.797 -1.797 1.797) 3.112 11.651 ( -3.424 -4.171 0.435) 5.414 11.651 ( -1.929 -1.182 4.918) 5.414 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 15.493 15.493 15.493) 26.835 1.692 ( 15.493 15.493 15.493) 26.835 2.258 ( -6.239 -6.239 -6.239) 10.806 2.409 ( -8.135 -8.135 -8.135) 14.090 2.409 ( -8.135 -8.135 -8.135) 14.090 2.648 ( -9.243 -9.243 -9.243) 16.010 2.667 ( -14.795 -14.795 -14.795) 25.626 2.667 ( -14.795 -14.795 -14.795) 25.626 3.249 ( 21.869 21.869 21.869) 37.878 3.278 ( 1.944 1.944 1.944) 3.368 3.278 ( 1.944 1.944 1.944) 3.368 3.301 ( 10.394 10.394 10.394) 18.003 3.515 ( -0.362 -0.362 -0.362) 0.626 3.593 ( -3.289 -3.289 -3.289) 5.697 3.640 ( 1.268 1.268 1.268) 2.196 3.640 ( 1.268 1.268 1.268) 2.196 3.839 ( 2.363 2.363 2.363) 4.093 3.936 ( 1.614 1.614 1.614) 2.795 3.936 ( 1.614 1.614 1.614) 2.795 4.104 ( 3.006 3.006 3.006) 5.206 4.104 ( 3.006 3.006 3.006) 5.206 4.248 ( 0.215 0.215 0.215) 0.372 4.313 ( -3.178 -3.178 -3.178) 5.504 4.313 ( -3.178 -3.178 -3.178) 5.504 4.510 ( 1.850 1.850 1.850) 3.203 4.642 ( 4.742 4.742 4.742) 8.213 4.642 ( 4.742 4.742 4.742) 8.213 4.886 ( -2.072 -2.072 -2.072) 3.588 4.942 ( 0.289 0.289 0.289) 0.500 4.942 ( 0.289 0.289 0.289) 0.500 5.032 ( -3.369 -3.369 -3.369) 5.835 5.166 ( 0.015 0.015 0.015) 0.025 5.166 ( 0.015 0.015 0.015) 0.025 5.342 ( -2.131 -2.131 -2.131) 3.691 5.454 ( -3.489 -3.489 -3.489) 6.044 5.454 ( -3.489 -3.489 -3.489) 6.044 5.594 ( 0.983 0.983 0.983) 1.703 5.689 ( 0.476 0.476 0.476) 0.825 5.689 ( 0.476 0.476 0.476) 0.825 5.754 ( -1.270 -1.270 -1.270) 2.200 5.784 ( -0.760 -0.760 -0.760) 1.316 5.784 ( -0.760 -0.760 -0.760) 1.316 5.905 ( -1.935 -1.935 -1.935) 3.351 5.905 ( -1.935 -1.935 -1.935) 3.351 5.967 ( 1.703 1.703 1.703) 2.950 6.039 ( 1.366 1.366 1.366) 2.365 6.044 ( -1.389 -1.389 -1.389) 2.406 6.044 ( -1.389 -1.389 -1.389) 2.406 6.201 ( -2.755 -2.755 -2.755) 4.771 6.260 ( 4.559 4.559 4.559) 7.896 6.260 ( 4.559 4.559 4.559) 7.896 6.365 ( -0.402 -0.402 -0.402) 0.697 6.388 ( -0.114 -0.114 -0.114) 0.197 6.388 ( -0.114 -0.114 -0.114) 0.197 6.401 ( 0.290 0.290 0.290) 0.502 6.524 ( -1.560 -1.560 -1.560) 2.702 6.524 ( -1.560 -1.560 -1.560) 2.702 6.679 ( -6.801 -6.801 -6.801) 11.780 6.679 ( -6.801 -6.801 -6.801) 11.780 6.683 ( -4.895 -4.895 -4.895) 8.479 7.466 ( 5.981 5.981 5.981) 10.359 7.595 ( 5.806 5.806 5.806) 10.057 7.595 ( 5.806 5.806 5.806) 10.057 7.636 ( 1.880 1.880 1.880) 3.256 7.805 ( 4.448 4.448 4.448) 7.704 7.805 ( 4.448 4.448 4.448) 7.704 7.953 ( 1.514 1.514 1.514) 2.622 7.969 ( -0.990 -0.990 -0.990) 1.715 7.969 ( -0.990 -0.990 -0.990) 1.715 8.170 ( -2.731 -2.731 -2.731) 4.730 8.170 ( -2.731 -2.731 -2.731) 4.730 8.295 ( -0.905 -0.905 -0.905) 1.567 8.368 ( -1.973 -1.973 -1.973) 3.418 8.455 ( 2.425 2.425 2.425) 4.200 8.455 ( 2.425 2.425 2.425) 4.200 8.514 ( -4.279 -4.279 -4.279) 7.412 8.785 ( -0.459 -0.459 -0.459) 0.796 8.785 ( -0.459 -0.459 -0.459) 0.796 8.850 ( -0.768 -0.768 -0.768) 1.330 8.850 ( -0.768 -0.768 -0.768) 1.330 8.902 ( 5.837 5.837 5.837) 10.110 8.973 ( -1.749 -1.749 -1.749) 3.029 8.973 ( -1.749 -1.749 -1.749) 3.029 9.049 ( -1.290 -1.290 -1.290) 2.235 9.275 ( 0.212 0.212 0.212) 0.367 9.275 ( 0.212 0.212 0.212) 0.367 9.347 ( -0.788 -0.788 -0.788) 1.364 9.455 ( -1.016 -1.016 -1.016) 1.759 9.607 ( 3.544 3.544 3.544) 6.138 9.607 ( 3.544 3.544 3.544) 6.138 9.685 ( 1.101 1.101 1.101) 1.907 9.685 ( 1.101 1.101 1.101) 1.907 9.757 ( 2.151 2.151 2.151) 3.726 9.828 ( 0.107 0.107 0.107) 0.185 9.916 ( 1.990 1.990 1.990) 3.446 9.916 ( 1.990 1.990 1.990) 3.446 10.090 ( 3.652 3.652 3.652) 6.326 10.090 ( 3.652 3.652 3.652) 6.326 10.198 ( 1.196 1.196 1.196) 2.071 10.209 ( 1.170 1.170 1.170) 2.027 10.209 ( 1.170 1.170 1.170) 2.027 10.322 ( -2.620 -2.620 -2.620) 4.538 10.322 ( -2.620 -2.620 -2.620) 4.538 10.331 ( -0.249 -0.249 -0.249) 0.432 10.386 ( 1.494 1.494 1.494) 2.588 10.586 ( -2.185 -2.185 -2.185) 3.785 10.586 ( -2.185 -2.185 -2.185) 3.785 10.642 ( 1.983 1.983 1.983) 3.435 10.642 ( 1.983 1.983 1.983) 3.435 10.678 ( -0.929 -0.929 -0.929) 1.608 10.747 ( -0.269 -0.269 -0.269) 0.467 10.798 ( -3.155 -3.155 -3.155) 5.465 10.856 ( -2.066 -2.066 -2.066) 3.578 10.856 ( -2.066 -2.066 -2.066) 3.578 10.994 ( -3.383 -3.383 -3.383) 5.860 10.994 ( -3.383 -3.383 -3.383) 5.860 11.521 ( 1.470 1.470 1.470) 2.547 11.552 ( 0.551 0.551 0.551) 0.955 11.552 ( 0.551 0.551 0.551) 0.955 11.743 ( -4.720 -4.720 -4.720) 8.175 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 7.518 -9.356 -11.814) 16.841 2.056 ( 7.518 9.356 11.814) 16.841 2.140 ( -1.562 -12.646 -14.152) 19.043 2.140 ( -1.562 12.646 14.152) 19.043 2.356 ( -13.457 -1.463 -4.687) 14.325 2.356 ( -13.457 1.463 4.687) 14.325 2.406 ( -18.650 -3.456 -4.249) 19.438 2.406 ( -18.650 3.456 4.249) 19.438 3.309 ( 5.819 -3.647 0.316) 6.875 3.309 ( 5.819 3.647 -0.316) 6.875 3.397 ( -0.122 -6.021 -4.416) 7.468 3.397 ( -0.122 6.021 4.416) 7.468 3.619 ( 7.507 -1.725 -1.993) 7.956 3.619 ( 7.507 1.725 1.993) 7.956 3.691 ( 4.695 1.640 -3.646) 6.166 3.691 ( 4.695 -1.640 3.646) 6.166 3.951 ( 3.815 -2.186 -0.900) 4.488 3.951 ( 3.815 2.186 0.900) 4.488 4.108 ( 3.343 2.668 -8.936) 9.907 4.108 ( 3.343 -2.668 8.936) 9.907 4.172 ( 0.894 -11.777 -1.938) 11.969 4.172 ( 0.894 11.777 1.938) 11.969 4.285 ( 0.795 3.877 -3.117) 5.038 4.285 ( 0.795 -3.877 3.117) 5.038 4.641 ( 9.533 -8.001 -8.859) 15.276 4.641 ( 9.533 8.001 8.859) 15.276 4.750 ( 9.662 0.768 -6.562) 11.705 4.750 ( 9.662 -0.768 6.562) 11.705 4.930 ( 5.273 -5.321 -3.344) 8.203 4.930 ( 5.273 5.321 3.344) 8.203 5.002 ( 3.656 -4.573 -3.478) 6.810 5.002 ( 3.656 4.573 3.478) 6.810 5.249 ( -11.560 -2.446 -6.040) 13.270 5.249 ( -11.560 2.446 6.040) 13.270 5.398 ( -14.564 12.970 -13.709) 23.839 5.398 ( -14.564 -12.970 13.709) 23.839 5.659 ( 2.815 -2.766 -2.829) 4.856 5.659 ( 2.815 2.766 2.829) 4.856 5.736 ( -1.792 -1.417 0.027) 2.285 5.736 ( -1.792 1.417 -0.027) 2.285 5.806 ( 0.210 -0.649 -4.465) 4.517 5.806 ( 0.210 0.649 4.465) 4.517 5.873 ( -1.342 -4.852 -3.594) 6.186 5.873 ( -1.342 4.852 3.594) 6.186 5.984 ( -5.358 3.071 -5.869) 8.520 5.984 ( -5.358 -3.071 5.869) 8.520 6.051 ( -6.280 -1.187 -3.999) 7.539 6.051 ( -6.280 1.187 3.999) 7.539 6.233 ( 4.432 -6.409 -5.903) 9.776 6.233 ( 4.432 6.409 5.903) 9.776 6.350 ( 6.358 0.285 -1.970) 6.662 6.350 ( 6.358 -0.285 1.970) 6.662 6.404 ( -1.207 5.373 -5.489) 7.776 6.404 ( -1.207 -5.373 5.489) 7.776 6.470 ( -1.641 -0.199 -5.301) 5.553 6.470 ( -1.641 0.199 5.301) 5.553 6.541 ( -5.344 -4.401 -0.643) 6.952 6.541 ( -5.344 4.401 0.643) 6.952 6.556 ( -6.906 -1.957 -2.386) 7.564 6.556 ( -6.906 1.957 2.386) 7.564 7.568 ( 12.456 -5.483 1.102) 13.654 7.568 ( 12.456 5.483 -1.102) 13.654 7.714 ( 1.081 -5.230 -0.466) 5.360 7.714 ( 1.081 5.230 0.466) 5.360 7.848 ( 9.414 -1.715 -4.242) 10.467 7.848 ( 9.414 1.715 4.242) 10.467 8.012 ( -1.234 -3.658 0.093) 3.861 8.012 ( -1.234 3.658 -0.093) 3.861 8.042 ( -3.034 -4.711 -9.828) 11.314 8.042 ( -3.034 4.711 9.828) 11.314 8.178 ( -9.524 -5.530 -6.557) 12.817 8.178 ( -9.524 5.530 6.557) 12.817 8.415 ( -1.888 -2.026 -3.081) 4.143 8.415 ( -1.888 2.026 3.081) 4.143 8.470 ( -6.194 -1.971 -0.424) 6.514 8.470 ( -6.194 1.971 0.424) 6.514 8.760 ( 2.630 -0.899 -0.289) 2.795 8.760 ( 2.630 0.899 0.289) 2.795 8.840 ( -3.285 -0.183 -1.702) 3.704 8.840 ( -3.285 0.183 1.702) 3.704 8.977 ( 4.164 1.483 -1.695) 4.734 8.977 ( 4.164 -1.483 1.695) 4.734 9.018 ( 1.404 -2.071 -0.998) 2.693 9.018 ( 1.404 2.071 0.998) 2.693 9.268 ( 4.069 1.438 -2.922) 5.212 9.268 ( 4.069 -1.438 2.922) 5.212 9.381 ( -2.361 -2.521 -3.815) 5.146 9.381 ( -2.361 2.521 3.815) 5.146 9.666 ( 5.356 1.338 -2.753) 6.169 9.666 ( 5.356 -1.338 2.753) 6.169 9.688 ( 2.968 1.093 -2.452) 4.002 9.688 ( 2.968 -1.093 2.452) 4.002 9.819 ( 2.909 -2.007 -1.605) 3.882 9.819 ( 2.909 2.007 1.605) 3.882 9.949 ( -4.057 3.102 -2.458) 5.668 9.949 ( -4.057 -3.102 2.458) 5.668 10.163 ( 2.874 -0.273 -0.114) 2.889 10.163 ( 2.874 0.273 0.114) 2.889 10.203 ( 4.960 2.742 -4.197) 7.052 10.203 ( 4.960 -2.742 4.197) 7.052 10.258 ( -0.422 1.662 -2.352) 2.910 10.258 ( -0.422 -1.662 2.352) 2.910 10.319 ( -3.979 -2.089 -0.182) 4.498 10.319 ( -3.979 2.089 0.182) 4.498 10.487 ( -1.566 -3.901 -3.965) 5.779 10.487 ( -1.566 3.901 3.965) 5.779 10.551 ( -3.437 -1.968 -4.449) 5.956 10.551 ( -3.437 1.968 4.449) 5.956 10.694 ( 4.131 -0.170 -1.543) 4.414 10.694 ( 4.131 0.170 1.543) 4.414 10.738 ( 2.379 -1.275 -3.043) 4.067 10.738 ( 2.379 1.275 3.043) 4.067 10.848 ( -0.879 -0.474 -2.466) 2.661 10.848 ( -0.879 0.474 2.466) 2.661 10.940 ( -5.734 0.196 -4.312) 7.177 10.940 ( -5.734 -0.196 4.312) 7.177 11.545 ( 1.189 0.980 -2.043) 2.559 11.545 ( 1.189 -0.980 2.043) 2.559 11.622 ( -3.919 -3.645 -3.833) 6.583 11.622 ( -3.919 3.645 3.833) 6.583 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 36.689 -0.000 -0.000) 36.689 1.102 ( 37.157 -0.000 -0.000) 37.157 1.833 ( 63.851 -0.000 -0.000) 63.851 2.672 ( -5.974 0.000 0.000) 5.974 2.675 ( -1.682 0.000 0.000) 1.682 2.779 ( 0.854 -0.000 -0.000) 0.854 2.890 ( 8.763 -0.000 -0.000) 8.763 3.018 ( -11.199 0.000 0.000) 11.199 3.149 ( -10.800 0.000 0.000) 10.800 3.258 ( -7.772 0.000 0.000) 7.772 3.285 ( -6.464 0.000 0.000) 6.464 3.299 ( -12.574 0.000 0.000) 12.574 3.457 ( -14.063 0.000 0.000) 14.063 3.514 ( -5.052 0.000 0.000) 5.052 3.566 ( -8.632 0.000 0.000) 8.632 3.619 ( 6.763 -0.000 -0.000) 6.763 3.910 ( -17.231 0.000 0.000) 17.231 3.932 ( 1.945 -0.000 -0.000) 1.945 3.969 ( 21.492 -0.000 -0.000) 21.492 3.984 ( -14.493 0.000 0.000) 14.493 4.093 ( -24.095 0.000 0.000) 24.095 4.185 ( -0.317 0.000 0.000) 0.317 4.254 ( -1.358 0.000 0.000) 1.358 4.267 ( -13.390 0.000 0.000) 13.390 4.532 ( -6.938 0.000 0.000) 6.938 4.659 ( 1.984 -0.000 -0.000) 1.984 4.774 ( 7.520 -0.000 -0.000) 7.520 4.816 ( 3.189 -0.000 -0.000) 3.189 4.967 ( 1.399 -0.000 -0.000) 1.399 5.131 ( 7.149 -0.000 -0.000) 7.149 5.140 ( 7.527 -0.000 -0.000) 7.527 5.186 ( 11.618 -0.000 -0.000) 11.618 5.202 ( -9.047 0.000 0.000) 9.047 5.223 ( 7.054 -0.000 -0.000) 7.054 5.441 ( -2.141 0.000 0.000) 2.141 5.458 ( -8.576 0.000 0.000) 8.576 5.488 ( 1.312 -0.000 -0.000) 1.312 5.684 ( -11.460 0.000 0.000) 11.460 5.750 ( -1.563 0.000 0.000) 1.563 5.819 ( 0.626 -0.000 -0.000) 0.626 5.840 ( -0.912 0.000 0.000) 0.912 5.856 ( 2.762 -0.000 -0.000) 2.762 5.926 ( 6.559 -0.000 -0.000) 6.559 5.948 ( 3.181 -0.000 -0.000) 3.181 5.958 ( -4.110 0.000 0.000) 4.110 5.996 ( 4.105 -0.000 -0.000) 4.105 6.023 ( 4.109 -0.000 -0.000) 4.109 6.023 ( 4.319 -0.000 -0.000) 4.319 6.028 ( 7.128 -0.000 -0.000) 7.128 6.138 ( -8.475 0.000 0.000) 8.475 6.230 ( -5.324 0.000 0.000) 5.324 6.368 ( -4.688 0.000 0.000) 4.688 6.407 ( 0.480 -0.000 -0.000) 0.480 6.490 ( -1.896 0.000 0.000) 1.896 6.495 ( 5.595 -0.000 -0.000) 5.595 6.546 ( -0.230 0.000 0.000) 0.230 6.626 ( 5.266 -0.000 -0.000) 5.266 6.815 ( -5.797 0.000 0.000) 5.797 6.864 ( -9.755 0.000 0.000) 9.755 7.032 ( -13.242 0.000 0.000) 13.242 7.057 ( -2.365 0.000 0.000) 2.365 7.326 ( 12.561 -0.000 -0.000) 12.561 7.543 ( 15.180 -0.000 -0.000) 15.180 7.726 ( 7.250 -0.000 -0.000) 7.250 7.739 ( 9.556 -0.000 -0.000) 9.556 7.782 ( 9.890 -0.000 -0.000) 9.890 7.791 ( 10.077 -0.000 -0.000) 10.077 7.853 ( 16.055 -0.000 -0.000) 16.055 7.892 ( 16.011 -0.000 -0.000) 16.011 8.095 ( 2.886 -0.000 -0.000) 2.886 8.124 ( 3.171 -0.000 -0.000) 3.171 8.126 ( 2.041 -0.000 -0.000) 2.041 8.192 ( -24.714 0.000 0.000) 24.714 8.585 ( 0.604 -0.000 -0.000) 0.604 8.596 ( 0.191 -0.000 -0.000) 0.191 8.651 ( -5.284 0.000 0.000) 5.284 8.725 ( -2.262 0.000 0.000) 2.262 8.767 ( -0.777 0.000 0.000) 0.777 8.793 ( 0.549 -0.000 -0.000) 0.549 8.915 ( -4.350 0.000 0.000) 4.350 8.918 ( -3.441 0.000 0.000) 3.441 9.074 ( -4.831 0.000 0.000) 4.831 9.151 ( -5.901 0.000 0.000) 5.901 9.225 ( 2.387 -0.000 -0.000) 2.387 9.243 ( -2.675 0.000 0.000) 2.675 9.251 ( 3.084 -0.000 -0.000) 3.084 9.268 ( 5.190 -0.000 -0.000) 5.190 9.371 ( -3.334 0.000 0.000) 3.334 9.452 ( 2.784 -0.000 -0.000) 2.784 9.495 ( 2.043 -0.000 -0.000) 2.043 9.613 ( -1.094 0.000 0.000) 1.094 9.654 ( 7.818 -0.000 -0.000) 7.818 9.674 ( 4.880 -0.000 -0.000) 4.880 9.712 ( -4.599 0.000 0.000) 4.599 9.724 ( 4.809 -0.000 -0.000) 4.809 9.931 ( -9.321 0.000 0.000) 9.321 10.034 ( 2.770 -0.000 -0.000) 2.770 10.046 ( 1.374 -0.000 -0.000) 1.374 10.092 ( 5.112 -0.000 -0.000) 5.112 10.243 ( 3.399 -0.000 -0.000) 3.399 10.282 ( 5.491 -0.000 -0.000) 5.491 10.314 ( 0.093 -0.000 -0.000) 0.093 10.359 ( -4.601 0.000 0.000) 4.601 10.383 ( -3.739 0.000 0.000) 3.739 10.421 ( -2.617 0.000 0.000) 2.617 10.464 ( -4.344 0.000 0.000) 4.344 10.519 ( 0.506 -0.000 -0.000) 0.506 10.584 ( -1.662 0.000 0.000) 1.662 10.601 ( 0.696 -0.000 -0.000) 0.696 10.647 ( 0.583 -0.000 -0.000) 0.583 10.807 ( 11.566 -0.000 -0.000) 11.566 10.938 ( -14.792 0.000 0.000) 14.792 10.978 ( -10.552 0.000 0.000) 10.552 11.024 ( -8.498 0.000 0.000) 8.498 11.093 ( -1.011 0.000 0.000) 1.011 11.257 ( 2.647 -0.000 -0.000) 2.647 11.446 ( 0.919 -0.000 -0.000) 0.919 11.480 ( 3.976 -0.000 -0.000) 3.976 11.565 ( 5.148 -0.000 -0.000) 5.148 11.954 ( -2.181 0.000 0.000) 2.181 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 30.982 -6.615 -0.000) 31.680 1.688 ( 30.026 -13.626 -0.000) 32.973 2.476 ( -4.830 16.488 0.000) 17.181 2.565 ( -8.712 0.200 0.000) 8.715 2.729 ( 30.314 -3.440 -0.000) 30.508 2.765 ( -2.820 7.047 0.000) 7.591 2.843 ( -15.113 -4.452 0.000) 15.755 2.954 ( -0.940 -3.611 0.000) 3.732 3.011 ( 9.081 1.001 -0.000) 9.136 3.080 ( -5.320 0.782 0.000) 5.377 3.107 ( -16.356 9.142 0.000) 18.737 3.262 ( -5.331 -10.776 0.000) 12.022 3.321 ( -6.900 -8.395 0.000) 10.867 3.420 ( -12.000 0.360 0.000) 12.006 3.421 ( -2.301 5.799 0.000) 6.239 3.651 ( -10.555 1.487 0.000) 10.659 3.738 ( 3.099 -0.601 -0.000) 3.157 3.821 ( -9.222 -7.265 0.000) 11.740 3.857 ( -13.480 -4.852 0.000) 14.326 3.868 ( -7.986 -6.964 0.000) 10.596 4.069 ( -12.769 -1.372 0.000) 12.843 4.162 ( -8.997 -3.805 0.000) 9.769 4.285 ( 15.947 -2.267 -0.000) 16.107 4.418 ( -2.098 3.031 0.000) 3.686 4.458 ( 15.516 -4.737 -0.000) 16.223 4.642 ( 7.899 7.697 -0.000) 11.029 4.847 ( -11.043 19.219 0.000) 22.165 4.881 ( 8.476 0.532 -0.000) 8.493 4.962 ( 3.921 -0.532 -0.000) 3.957 4.998 ( -1.366 11.996 0.000) 12.074 5.112 ( 5.679 11.496 -0.000) 12.822 5.122 ( 7.663 9.604 -0.000) 12.287 5.279 ( 5.211 1.403 -0.000) 5.396 5.420 ( 1.574 -3.056 -0.000) 3.438 5.423 ( 5.007 -6.013 -0.000) 7.825 5.487 ( -1.406 -2.372 0.000) 2.758 5.488 ( -6.087 -12.155 0.000) 13.594 5.624 ( -0.832 -7.095 -0.000) 7.143 5.708 ( -2.201 2.937 0.000) 3.670 5.787 ( -1.085 4.626 0.000) 4.751 5.860 ( 0.703 -3.241 -0.000) 3.316 5.884 ( 3.405 2.665 -0.000) 4.324 5.897 ( -3.773 0.029 0.000) 3.773 5.966 ( 2.770 3.304 -0.000) 4.312 5.990 ( 0.706 1.220 -0.000) 1.410 6.057 ( 5.648 -0.881 -0.000) 5.716 6.068 ( 3.641 -3.378 -0.000) 4.967 6.087 ( 4.174 -1.641 -0.000) 4.485 6.099 ( 0.319 -3.638 -0.000) 3.652 6.181 ( 3.090 -8.082 -0.000) 8.653 6.207 ( -5.096 -1.536 0.000) 5.322 6.333 ( -2.800 -4.416 0.000) 5.229 6.377 ( -4.478 2.150 0.000) 4.967 6.431 ( -3.823 0.867 0.000) 3.920 6.531 ( 3.421 2.925 -0.000) 4.501 6.533 ( 1.144 2.150 -0.000) 2.436 6.673 ( 4.847 3.429 -0.000) 5.937 6.674 ( -8.448 1.202 0.000) 8.533 6.798 ( -8.179 -0.755 0.000) 8.214 6.950 ( -11.702 -16.877 0.000) 20.537 6.972 ( -5.008 4.668 0.000) 6.846 7.352 ( -1.562 4.935 0.000) 5.177 7.628 ( 14.817 13.548 -0.000) 20.077 7.729 ( -6.077 9.027 0.000) 10.882 7.807 ( 7.167 2.997 -0.000) 7.769 7.882 ( 1.437 -0.098 -0.000) 1.440 7.952 ( 9.286 -1.092 -0.000) 9.350 7.984 ( -4.887 -2.719 0.000) 5.592 8.092 ( 11.535 2.254 -0.000) 11.753 8.197 ( 15.346 -9.586 -0.000) 18.094 8.218 ( 9.266 -4.726 -0.000) 10.401 8.274 ( 12.943 -9.636 -0.000) 16.136 8.281 ( 7.056 -6.893 -0.000) 9.864 8.537 ( 2.988 8.252 -0.000) 8.776 8.542 ( -1.146 3.271 0.000) 3.466 8.656 ( -0.269 -3.979 -0.000) 3.988 8.687 ( -1.767 0.168 0.000) 1.775 8.774 ( -0.746 -1.766 0.000) 1.917 8.808 ( 1.852 0.289 -0.000) 1.874 8.865 ( -2.930 -1.804 0.000) 3.441 8.866 ( -1.555 0.156 0.000) 1.562 8.999 ( -5.859 -0.264 0.000) 5.864 9.022 ( -8.110 5.017 0.000) 9.536 9.118 ( -6.068 5.645 0.000) 8.287 9.232 ( 2.440 3.181 -0.000) 4.009 9.254 ( -6.150 3.526 0.000) 7.089 9.311 ( -2.261 -0.821 0.000) 2.406 9.325 ( -3.710 -6.334 0.000) 7.340 9.461 ( 0.654 1.487 -0.000) 1.624 9.513 ( -3.623 -2.587 0.000) 4.452 9.577 ( -3.088 -0.181 0.000) 3.093 9.672 ( -1.777 -4.615 0.000) 4.945 9.773 ( 1.694 -0.393 -0.000) 1.739 9.798 ( 1.240 -4.636 -0.000) 4.799 9.807 ( -2.369 -0.551 0.000) 2.432 9.853 ( 5.085 -8.820 -0.000) 10.181 10.074 ( 3.164 0.706 -0.000) 3.242 10.120 ( 3.577 -3.598 -0.000) 5.073 10.179 ( 6.778 -0.632 -0.000) 6.808 10.190 ( 3.734 6.330 -0.000) 7.349 10.293 ( -0.539 2.333 0.000) 2.395 10.295 ( -3.593 3.694 0.000) 5.153 10.359 ( 2.954 -2.965 -0.000) 4.185 10.363 ( -3.604 -0.597 0.000) 3.653 10.448 ( 3.069 -0.934 -0.000) 3.208 10.492 ( -3.649 -3.339 0.000) 4.946 10.506 ( 1.455 -5.328 -0.000) 5.523 10.510 ( -5.779 0.679 0.000) 5.819 10.638 ( 0.403 -2.695 -0.000) 2.725 10.647 ( -2.105 -0.738 0.000) 2.230 10.765 ( -9.418 -1.200 0.000) 9.494 10.783 ( -8.778 4.484 0.000) 9.857 10.856 ( -9.047 4.160 0.000) 9.958 10.857 ( -7.030 -0.510 0.000) 7.049 11.122 ( 11.012 6.480 -0.000) 12.777 11.275 ( 6.055 5.946 -0.000) 8.487 11.476 ( 1.883 -1.518 -0.000) 2.419 11.570 ( 5.334 -2.142 -0.000) 5.748 11.621 ( 4.532 1.272 -0.000) 4.708 11.873 ( -3.033 5.639 0.000) 6.402 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 30.675 -0.000 5.632) 31.188 1.674 ( 30.276 -0.000 14.441) 33.543 2.549 ( -0.623 -0.000 -15.229) 15.241 2.586 ( -1.798 0.000 4.896) 5.216 2.660 ( -11.934 0.000 -11.691) 16.706 2.680 ( -3.596 -0.000 -5.150) 6.282 2.820 ( 33.578 -0.000 8.463) 34.628 2.943 ( -15.716 0.000 0.917) 15.743 3.066 ( -7.967 0.000 -6.084) 10.024 3.115 ( 0.792 0.000 5.150) 5.211 3.155 ( -0.964 0.000 2.533) 2.710 3.213 ( -7.625 0.000 0.746) 7.661 3.342 ( -7.578 0.000 10.944) 13.312 3.450 ( -5.441 0.000 1.724) 5.707 3.464 ( -14.010 0.000 4.067) 14.588 3.561 ( -16.480 0.000 -10.628) 19.610 3.704 ( 8.638 -0.000 -2.455) 8.980 3.833 ( -5.599 0.000 7.608) 9.446 3.841 ( -7.778 0.000 5.695) 9.640 3.984 ( -4.460 -0.000 -7.628) 8.836 3.986 ( -17.048 0.000 15.136) 22.798 4.117 ( -14.745 0.000 5.443) 15.718 4.331 ( 17.913 -0.000 -3.295) 18.214 4.435 ( -2.152 0.000 7.695) 7.990 4.484 ( 12.659 -0.000 2.360) 12.877 4.597 ( 6.367 -0.000 -13.163) 14.622 4.840 ( 5.332 -0.000 -4.188) 6.780 4.879 ( 2.461 -0.000 -10.259) 10.550 4.954 ( 0.541 -0.000 -5.819) 5.844 5.042 ( -3.170 -0.000 -19.437) 19.694 5.111 ( -1.469 -0.000 -5.537) 5.728 5.224 ( 8.362 -0.000 -7.663) 11.342 5.228 ( -2.902 0.000 0.532) 2.951 5.322 ( 7.377 -0.000 3.702) 8.254 5.393 ( 7.076 0.000 7.347) 10.200 5.458 ( -0.035 0.000 7.438) 7.438 5.560 ( -5.219 0.000 0.065) 5.219 5.587 ( 2.270 0.000 5.506) 5.955 5.745 ( -1.425 0.000 2.375) 2.770 5.812 ( -0.647 -0.000 -3.513) 3.572 5.817 ( -2.318 0.000 -1.211) 2.616 5.866 ( -1.696 -0.000 -1.710) 2.409 5.906 ( 4.383 -0.000 0.812) 4.458 5.955 ( 2.489 -0.000 -2.781) 3.732 6.035 ( 3.249 -0.000 -0.356) 3.268 6.071 ( 0.840 0.000 2.738) 2.864 6.077 ( 1.804 0.000 6.219) 6.475 6.113 ( 2.535 -0.000 2.264) 3.399 6.145 ( 0.208 0.000 5.155) 5.160 6.146 ( 3.838 0.000 6.007) 7.129 6.198 ( -1.751 0.000 2.616) 3.148 6.271 ( -4.798 0.000 -3.892) 6.178 6.394 ( -3.696 0.000 1.485) 3.983 6.478 ( -0.921 0.000 1.744) 1.972 6.529 ( 0.007 -0.000 -1.009) 1.009 6.545 ( 2.616 -0.000 -1.033) 2.813 6.661 ( -1.483 -0.000 -3.752) 4.035 6.706 ( -4.785 0.000 -1.262) 4.949 6.732 ( -8.152 0.000 0.275) 8.157 6.821 ( -6.255 0.000 -3.387) 7.113 7.103 ( -8.470 0.000 12.600) 15.182 7.349 ( -3.297 -0.000 -5.138) 6.105 7.614 ( 15.057 -0.000 -15.272) 21.446 7.775 ( -7.028 0.000 -6.874) 9.830 7.818 ( 9.798 -0.000 -5.482) 11.228 7.867 ( -0.260 -0.000 -0.805) 0.846 7.896 ( 2.323 0.000 4.084) 4.698 8.056 ( 2.404 -0.000 -1.307) 2.736 8.059 ( 12.424 -0.000 4.144) 13.097 8.153 ( 13.384 -0.000 4.870) 14.242 8.198 ( 6.508 -0.000 1.860) 6.769 8.280 ( 14.206 -0.000 11.553) 18.311 8.328 ( 11.832 -0.000 10.250) 15.654 8.530 ( -0.685 -0.000 -9.238) 9.263 8.558 ( 0.376 -0.000 -2.458) 2.486 8.671 ( 1.861 0.000 4.981) 5.317 8.695 ( -1.962 0.000 -0.043) 1.962 8.739 ( -0.544 0.000 -0.495) 0.736 8.797 ( -0.131 0.000 0.027) 0.133 8.845 ( -3.369 0.000 -0.474) 3.402 8.883 ( -1.541 0.000 0.966) 1.819 9.017 ( -5.670 0.000 2.803) 6.325 9.042 ( -5.083 -0.000 -5.544) 7.522 9.066 ( -8.230 0.000 -6.690) 10.606 9.216 ( -0.612 -0.000 -6.567) 6.595 9.301 ( -2.115 0.000 1.629) 2.669 9.306 ( -2.100 0.000 2.201) 3.042 9.355 ( -4.083 0.000 3.653) 5.478 9.468 ( -0.090 0.000 1.381) 1.384 9.502 ( -2.818 0.000 2.355) 3.673 9.533 ( -6.725 0.000 -1.331) 6.855 9.691 ( 4.412 -0.000 -2.774) 5.212 9.729 ( -1.345 0.000 5.514) 5.675 9.761 ( 2.674 -0.000 0.423) 2.707 9.884 ( -4.590 0.000 10.293) 11.270 9.898 ( 5.276 0.000 9.939) 11.252 10.048 ( 3.346 -0.000 -4.076) 5.273 10.097 ( 5.684 -0.000 -1.180) 5.805 10.143 ( 2.938 -0.000 -2.873) 4.109 10.270 ( -2.807 -0.000 -4.727) 5.498 10.298 ( 1.552 -0.000 1.251) 1.993 10.316 ( -2.102 0.000 0.541) 2.170 10.337 ( 3.938 -0.000 0.724) 4.004 10.354 ( 4.842 -0.000 0.903) 4.925 10.432 ( -2.276 0.000 4.254) 4.825 10.456 ( -0.608 0.000 1.808) 1.908 10.475 ( -5.148 0.000 -3.573) 6.266 10.546 ( -0.646 0.000 3.259) 3.322 10.647 ( -1.258 0.000 0.936) 1.568 10.665 ( -0.540 0.000 4.586) 4.618 10.728 ( -10.201 0.000 -3.118) 10.666 10.820 ( -4.237 -0.000 -4.309) 6.043 10.839 ( -10.758 0.000 2.330) 11.008 10.864 ( -9.791 0.000 -2.869) 10.203 11.152 ( 11.149 -0.000 -2.810) 11.497 11.239 ( 5.693 -0.000 -9.461) 11.042 11.500 ( 1.299 0.000 3.227) 3.479 11.546 ( 5.594 -0.000 -0.579) 5.624 11.632 ( 5.064 -0.000 0.241) 5.070 11.871 ( -3.131 -0.000 -5.883) 6.665 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -2.454 16.218 0.000) 16.402 2.070 ( 16.302 -2.089 -0.000) 16.435 2.332 ( 15.958 -10.621 -0.000) 19.169 2.362 ( -6.938 13.489 0.000) 15.168 2.550 ( -5.348 1.822 0.000) 5.650 2.626 ( -8.316 -2.192 0.000) 8.600 2.796 ( 2.374 -4.203 -0.000) 4.827 2.849 ( -8.840 -4.681 0.000) 10.003 3.059 ( -1.768 -2.067 0.000) 2.720 3.147 ( 1.969 -0.692 -0.000) 2.087 3.188 ( 0.803 -2.714 -0.000) 2.830 3.276 ( -7.105 -8.902 0.000) 11.390 3.311 ( -2.300 -7.122 0.000) 7.484 3.382 ( 0.461 -0.171 -0.000) 0.492 3.392 ( -7.135 -7.371 0.000) 10.259 3.660 ( -15.189 6.561 0.000) 16.546 3.777 ( -0.369 -0.496 0.000) 0.618 3.789 ( -4.489 -12.038 0.000) 12.848 3.946 ( -8.850 -2.699 0.000) 9.252 3.970 ( 1.907 -5.123 -0.000) 5.467 3.990 ( -7.000 -15.541 0.000) 17.045 4.126 ( 17.915 -16.429 -0.000) 24.307 4.163 ( -20.641 22.568 0.000) 30.583 4.385 ( 3.712 4.471 -0.000) 5.811 4.498 ( 14.168 5.868 -0.000) 15.335 4.629 ( 6.420 12.163 -0.000) 13.754 4.741 ( 13.839 -1.885 -0.000) 13.967 4.835 ( -3.430 11.841 0.000) 12.328 4.909 ( 5.352 7.241 -0.000) 9.004 4.991 ( 9.998 4.567 -0.000) 10.992 5.056 ( 4.956 7.407 -0.000) 8.912 5.169 ( 10.804 4.799 -0.000) 11.822 5.270 ( -7.346 -2.338 0.000) 7.709 5.467 ( -5.000 0.764 0.000) 5.058 5.488 ( 3.246 -2.148 -0.000) 3.892 5.500 ( -2.205 0.579 0.000) 2.280 5.588 ( 6.758 -0.375 -0.000) 6.768 5.609 ( -3.674 3.693 0.000) 5.209 5.745 ( 1.162 0.056 -0.000) 1.164 5.750 ( -0.053 -4.685 -0.000) 4.685 5.827 ( -3.924 -1.433 0.000) 4.177 5.857 ( -3.335 2.045 0.000) 3.912 5.939 ( 2.410 -1.215 -0.000) 2.699 5.970 ( -0.027 3.156 0.000) 3.157 6.045 ( 5.688 -5.784 -0.000) 8.112 6.061 ( 2.000 2.119 -0.000) 2.914 6.116 ( -3.558 3.341 0.000) 4.880 6.159 ( 0.017 -3.994 -0.000) 3.994 6.164 ( 2.926 -2.207 -0.000) 3.665 6.198 ( -4.477 0.551 0.000) 4.511 6.238 ( -2.837 -1.956 0.000) 3.446 6.276 ( -1.409 -0.297 0.000) 1.440 6.348 ( -6.627 -2.283 0.000) 7.009 6.476 ( 3.654 -11.655 -0.000) 12.215 6.516 ( 0.202 3.197 0.000) 3.204 6.535 ( 0.252 -0.306 -0.000) 0.396 6.569 ( -2.901 2.056 0.000) 3.555 6.676 ( 3.074 2.854 -0.000) 4.195 6.698 ( -4.622 -0.844 0.000) 4.698 6.822 ( -4.039 4.511 0.000) 6.055 7.132 ( -5.559 -23.689 0.000) 24.333 7.201 ( -17.968 -7.135 0.000) 19.332 7.613 ( 12.381 14.029 -0.000) 18.711 7.647 ( 13.210 10.107 -0.000) 16.633 7.855 ( 4.064 1.526 -0.000) 4.341 7.871 ( 1.588 4.200 -0.000) 4.490 7.952 ( -2.383 0.504 0.000) 2.435 8.040 ( 4.891 1.901 -0.000) 5.247 8.227 ( 10.852 2.992 -0.000) 11.257 8.248 ( -0.563 11.861 0.000) 11.875 8.328 ( 0.901 3.333 -0.000) 3.453 8.379 ( 4.803 -2.254 -0.000) 5.305 8.502 ( 0.625 2.630 -0.000) 2.704 8.541 ( 3.788 2.488 -0.000) 4.532 8.625 ( -7.154 8.463 0.000) 11.082 8.657 ( 11.246 -5.877 -0.000) 12.689 8.718 ( 0.307 -4.153 -0.000) 4.165 8.768 ( 0.698 -3.963 -0.000) 4.024 8.781 ( -1.382 2.795 0.000) 3.118 8.814 ( -4.122 4.177 0.000) 5.868 8.875 ( -0.696 0.088 0.000) 0.701 8.922 ( -3.156 0.612 0.000) 3.215 8.965 ( -1.468 -4.344 0.000) 4.585 8.999 ( -1.607 -3.176 0.000) 3.559 9.116 ( -1.950 0.028 0.000) 1.950 9.245 ( 4.068 -0.366 -0.000) 4.085 9.299 ( -2.344 -2.602 0.000) 3.502 9.340 ( -7.175 -7.305 0.000) 10.240 9.455 ( 0.086 -1.020 -0.000) 1.023 9.497 ( -4.353 -4.119 0.000) 5.993 9.530 ( -5.507 -1.592 0.000) 5.732 9.723 ( -0.321 1.919 0.000) 1.946 9.757 ( -0.513 -3.487 -0.000) 3.524 9.768 ( -2.980 -0.885 0.000) 3.108 9.948 ( 2.179 -5.991 -0.000) 6.375 9.963 ( -4.442 -6.016 0.000) 7.478 10.081 ( -0.439 4.089 0.000) 4.113 10.151 ( -2.176 -1.620 0.000) 2.712 10.161 ( -0.776 5.756 0.000) 5.808 10.212 ( 0.416 3.023 0.000) 3.052 10.272 ( 5.312 1.092 -0.000) 5.423 10.288 ( 3.243 -1.469 -0.000) 3.560 10.364 ( 0.807 -3.174 -0.000) 3.275 10.410 ( -1.315 -1.303 0.000) 1.851 10.428 ( -3.916 1.363 0.000) 4.146 10.455 ( 0.932 -0.192 -0.000) 0.951 10.562 ( 1.172 -1.968 -0.000) 2.291 10.569 ( -8.377 3.951 0.000) 9.262 10.611 ( -0.575 -2.916 -0.000) 2.972 10.612 ( -0.163 -3.259 -0.000) 3.263 10.685 ( -1.076 -2.470 0.000) 2.694 10.708 ( -2.112 -2.761 0.000) 3.476 10.758 ( -2.110 -3.302 0.000) 3.919 10.778 ( -7.215 -5.872 0.000) 9.302 11.182 ( 12.334 8.270 -0.000) 14.850 11.248 ( 5.983 10.437 -0.000) 12.030 11.520 ( 1.111 -0.644 -0.000) 1.284 11.601 ( 2.280 4.447 -0.000) 4.998 11.727 ( 7.439 -3.304 -0.000) 8.139 11.738 ( -2.771 6.911 0.000) 7.446 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 22.533 -2.962 3.504) 22.996 2.087 ( 21.539 -5.008 3.597) 22.404 2.372 ( -5.440 11.453 -4.276) 13.381 2.434 ( -6.808 6.287 -2.615) 9.629 2.494 ( -11.784 0.651 -9.091) 14.897 2.621 ( -0.316 0.673 -7.184) 7.223 2.747 ( -9.704 -2.325 -0.321) 9.984 2.845 ( -11.674 9.077 -0.432) 14.794 2.957 ( 3.073 2.500 -3.965) 5.605 3.144 ( -2.429 -3.902 -2.049) 5.032 3.158 ( -5.364 -2.825 8.074) 10.097 3.238 ( -10.513 0.143 3.275) 11.012 3.304 ( -6.817 -6.545 5.956) 11.171 3.342 ( -6.237 -4.372 6.184) 9.811 3.502 ( 2.553 -2.381 7.677) 8.433 3.554 ( 3.095 -14.240 1.691) 14.670 3.711 ( -8.351 -1.696 8.342) 11.925 3.764 ( -10.546 -5.199 1.931) 11.915 3.853 ( -9.095 -5.471 7.220) 12.837 3.908 ( -12.000 -6.415 0.236) 13.609 3.957 ( -1.863 1.518 0.717) 2.508 4.006 ( 30.238 -10.557 13.303) 34.681 4.416 ( 2.683 0.724 -2.015) 3.433 4.534 ( 1.025 1.107 -0.919) 1.767 4.629 ( 1.194 8.247 -5.581) 10.030 4.675 ( 14.143 3.625 -5.984) 15.779 4.803 ( 0.463 12.542 0.141) 12.551 4.884 ( -2.854 -0.573 -13.116) 13.435 4.927 ( 1.241 4.002 -9.355) 10.251 4.948 ( 0.436 11.392 -6.191) 12.973 5.076 ( 2.730 4.373 -2.000) 5.530 5.165 ( 9.459 1.722 -3.748) 10.319 5.312 ( 1.085 5.554 -3.284) 6.543 5.393 ( 7.082 0.017 -1.513) 7.242 5.464 ( 4.638 0.719 -0.183) 4.697 5.539 ( 5.954 -3.395 1.973) 7.132 5.618 ( 1.887 -2.624 2.069) 3.837 5.637 ( 2.556 -3.753 1.170) 4.689 5.689 ( -2.706 3.132 2.062) 4.624 5.771 ( -1.081 2.506 0.600) 2.794 5.823 ( -2.975 -0.576 -5.056) 5.895 5.828 ( -0.114 -0.053 0.195) 0.232 5.930 ( 4.096 3.792 -0.656) 5.620 5.975 ( 0.019 0.637 -3.541) 3.598 6.033 ( 5.158 -0.401 2.574) 5.778 6.078 ( 1.909 0.436 -1.367) 2.388 6.126 ( -2.247 -0.022 0.977) 2.450 6.147 ( 0.882 -3.447 0.232) 3.566 6.155 ( 0.622 0.246 3.243) 3.311 6.197 ( -2.499 -2.078 1.286) 3.495 6.243 ( 4.080 -3.424 9.767) 11.125 6.275 ( -6.128 0.273 -2.450) 6.605 6.316 ( -0.971 -6.535 -0.612) 6.635 6.422 ( -4.116 1.651 6.355) 7.749 6.522 ( -6.611 0.610 -2.487) 7.090 6.526 ( -1.740 0.069 -0.688) 1.873 6.576 ( 0.996 -0.507 0.026) 1.118 6.688 ( -0.468 1.235 -2.405) 2.744 6.699 ( -2.145 -0.607 -1.303) 2.582 6.808 ( -5.403 -7.338 2.209) 9.377 6.982 ( -8.967 -2.761 12.193) 15.385 7.118 ( -23.610 -6.731 3.405) 24.786 7.614 ( 13.509 15.485 -15.313) 25.627 7.855 ( 3.716 0.128 0.361) 3.736 7.876 ( 1.795 1.089 0.119) 2.103 7.895 ( -0.377 -0.098 0.196) 0.436 7.949 ( 3.849 1.357 -3.718) 5.521 8.184 ( 12.540 5.979 3.977) 14.451 8.229 ( 10.715 -2.856 -7.950) 13.644 8.300 ( 8.140 -1.362 -2.575) 8.646 8.327 ( 10.282 1.611 -3.139) 10.870 8.407 ( 9.294 5.775 5.676) 12.326 8.485 ( 2.751 1.445 -1.327) 3.379 8.551 ( 6.522 -3.224 -2.341) 7.643 8.560 ( 3.368 0.941 -5.166) 6.238 8.618 ( 0.790 5.285 0.388) 5.358 8.698 ( -3.556 -0.390 -1.475) 3.869 8.756 ( 0.720 -3.463 5.691) 6.701 8.814 ( -4.282 2.107 -2.344) 5.317 8.847 ( 0.201 1.785 1.983) 2.675 8.897 ( -5.587 -0.080 -4.685) 7.291 8.913 ( -0.537 -3.697 1.265) 3.944 8.925 ( -3.099 -1.916 2.567) 4.457 8.958 ( -6.490 0.425 -0.381) 6.515 9.158 ( -2.715 2.613 -1.721) 4.143 9.251 ( -2.859 0.092 2.756) 3.972 9.282 ( -3.630 -1.300 1.055) 3.998 9.291 ( -5.083 -2.816 2.378) 6.278 9.448 ( -3.275 -2.503 2.924) 5.054 9.466 ( -2.713 -1.091 0.417) 2.954 9.577 ( -0.745 -7.688 3.483) 8.473 9.687 ( -2.787 0.010 4.390) 5.200 9.749 ( -0.675 -2.585 -0.131) 2.675 9.765 ( -3.171 -0.476 2.124) 3.846 9.838 ( -4.409 -4.977 4.840) 8.225 9.960 ( -4.037 -5.832 7.892) 10.611 10.093 ( 4.636 2.749 -4.133) 6.792 10.144 ( 1.106 0.778 -0.402) 1.411 10.180 ( 1.549 1.661 -4.655) 5.180 10.243 ( 1.520 1.934 -0.336) 2.482 10.262 ( 2.017 0.030 -2.215) 2.996 10.304 ( -3.283 2.291 0.742) 4.072 10.368 ( 3.159 -0.564 2.550) 4.099 10.402 ( 0.176 -0.103 -0.260) 0.331 10.435 ( 0.545 0.094 -0.303) 0.630 10.468 ( 0.327 -3.995 4.555) 6.067 10.495 ( 2.278 -3.130 -0.594) 3.916 10.558 ( 0.291 -2.646 1.788) 3.207 10.608 ( -3.083 0.573 0.664) 3.206 10.633 ( -5.374 0.226 -0.038) 5.379 10.671 ( -1.616 -1.778 2.466) 3.443 10.683 ( -6.695 1.380 -0.214) 6.839 10.718 ( -6.540 -0.972 -0.074) 6.612 10.745 ( -7.424 -0.154 0.060) 7.426 11.265 ( 11.417 6.497 -4.082) 13.756 11.308 ( 7.364 5.012 -7.800) 11.840 11.519 ( 1.627 0.294 0.556) 1.745 11.646 ( 6.128 -0.964 -1.143) 6.308 11.687 ( 5.060 1.806 0.357) 5.385 11.789 ( -3.340 4.525 -4.995) 7.523 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 26.758 -0.000 -0.000) 26.758 1.994 ( 25.053 -0.000 -0.000) 25.053 2.444 ( -8.159 0.000 0.000) 8.159 2.514 ( -10.349 0.000 0.000) 10.349 2.602 ( -13.824 0.000 0.000) 13.824 2.679 ( -16.732 0.000 0.000) 16.732 2.686 ( -9.941 0.000 0.000) 9.941 2.883 ( -21.004 0.000 0.000) 21.004 3.035 ( -4.935 0.000 0.000) 4.935 3.054 ( -1.291 0.000 0.000) 1.291 3.177 ( 6.302 -0.000 -0.000) 6.302 3.199 ( -0.878 0.000 0.000) 0.878 3.273 ( -8.459 0.000 0.000) 8.459 3.276 ( 11.312 -0.000 -0.000) 11.312 3.417 ( -0.883 0.000 0.000) 0.883 3.498 ( -7.129 0.000 0.000) 7.129 3.584 ( -11.638 0.000 0.000) 11.638 3.587 ( -13.082 0.000 0.000) 13.082 3.779 ( -10.589 0.000 0.000) 10.589 3.838 ( 27.844 -0.000 -0.000) 27.844 3.890 ( -20.596 0.000 0.000) 20.596 3.982 ( 4.220 -0.000 -0.000) 4.220 4.497 ( 13.686 -0.000 -0.000) 13.686 4.503 ( 7.834 -0.000 -0.000) 7.834 4.680 ( 17.051 -0.000 -0.000) 17.051 4.766 ( 4.536 -0.000 -0.000) 4.536 4.948 ( -2.488 0.000 0.000) 2.488 5.000 ( 6.865 -0.000 -0.000) 6.865 5.030 ( -0.276 0.000 0.000) 0.276 5.128 ( 4.274 -0.000 -0.000) 4.274 5.240 ( 3.198 -0.000 -0.000) 3.198 5.287 ( 0.656 -0.000 -0.000) 0.656 5.337 ( -2.523 0.000 0.000) 2.523 5.405 ( 10.932 -0.000 -0.000) 10.932 5.421 ( 7.668 -0.000 -0.000) 7.668 5.446 ( 4.489 -0.000 -0.000) 4.489 5.493 ( 9.313 -0.000 -0.000) 9.313 5.587 ( 2.122 -0.000 -0.000) 2.122 5.689 ( -3.286 0.000 0.000) 3.286 5.799 ( -2.431 0.000 0.000) 2.431 5.840 ( -4.507 0.000 0.000) 4.507 5.872 ( 1.384 -0.000 -0.000) 1.384 5.950 ( 3.233 -0.000 -0.000) 3.233 6.001 ( -1.999 0.000 0.000) 1.999 6.039 ( 2.840 -0.000 -0.000) 2.840 6.068 ( -1.379 0.000 0.000) 1.379 6.091 ( 1.824 -0.000 -0.000) 1.824 6.091 ( 4.033 -0.000 -0.000) 4.033 6.145 ( 0.824 -0.000 -0.000) 0.824 6.148 ( 5.379 -0.000 -0.000) 5.379 6.153 ( -0.948 0.000 0.000) 0.948 6.248 ( -2.336 0.000 0.000) 2.336 6.316 ( -5.798 0.000 0.000) 5.798 6.388 ( -6.891 0.000 0.000) 6.891 6.500 ( -4.979 0.000 0.000) 4.979 6.558 ( -11.280 0.000 0.000) 11.280 6.567 ( -1.252 0.000 0.000) 1.252 6.640 ( -3.037 0.000 0.000) 3.037 6.725 ( -6.979 0.000 0.000) 6.979 6.761 ( 3.798 -0.000 -0.000) 3.798 6.923 ( -6.118 0.000 0.000) 6.118 7.023 ( -32.801 0.000 0.000) 32.801 7.857 ( 1.830 -0.000 -0.000) 1.830 7.858 ( 3.912 -0.000 -0.000) 3.912 7.878 ( 1.054 -0.000 -0.000) 1.054 7.881 ( 2.369 -0.000 -0.000) 2.369 8.074 ( 9.104 -0.000 -0.000) 9.104 8.217 ( 18.080 -0.000 -0.000) 18.080 8.290 ( 9.501 -0.000 -0.000) 9.501 8.357 ( 16.768 -0.000 -0.000) 16.768 8.359 ( 13.452 -0.000 -0.000) 13.452 8.360 ( 12.737 -0.000 -0.000) 12.737 8.368 ( 19.186 -0.000 -0.000) 19.186 8.555 ( -2.286 0.000 0.000) 2.286 8.631 ( 3.299 -0.000 -0.000) 3.299 8.639 ( 4.294 -0.000 -0.000) 4.294 8.681 ( -0.167 0.000 0.000) 0.167 8.728 ( -4.924 0.000 0.000) 4.924 8.788 ( -1.373 0.000 0.000) 1.373 8.815 ( 0.050 -0.000 -0.000) 0.050 8.855 ( -0.521 0.000 0.000) 0.521 8.901 ( -7.110 0.000 0.000) 7.110 8.910 ( -11.770 0.000 0.000) 11.770 9.023 ( -11.444 0.000 0.000) 11.444 9.220 ( -4.585 0.000 0.000) 4.585 9.269 ( -1.879 0.000 0.000) 1.879 9.281 ( -1.462 0.000 0.000) 1.462 9.284 ( 1.910 -0.000 -0.000) 1.910 9.433 ( -4.403 0.000 0.000) 4.403 9.455 ( -2.776 0.000 0.000) 2.776 9.525 ( -5.269 0.000 0.000) 5.269 9.530 ( -7.871 0.000 0.000) 7.871 9.739 ( -1.887 0.000 0.000) 1.887 9.740 ( -3.230 0.000 0.000) 3.230 9.781 ( -0.177 0.000 0.000) 0.177 9.823 ( -6.359 0.000 0.000) 6.359 10.144 ( 5.532 -0.000 -0.000) 5.532 10.158 ( 3.560 -0.000 -0.000) 3.560 10.256 ( 4.741 -0.000 -0.000) 4.741 10.287 ( -0.969 0.000 0.000) 0.969 10.307 ( -0.393 0.000 0.000) 0.393 10.312 ( 0.226 -0.000 -0.000) 0.226 10.336 ( 1.597 -0.000 -0.000) 1.597 10.338 ( -0.561 0.000 0.000) 0.561 10.402 ( 3.339 -0.000 -0.000) 3.339 10.410 ( -3.282 0.000 0.000) 3.282 10.506 ( 4.080 -0.000 -0.000) 4.080 10.520 ( -0.674 0.000 0.000) 0.674 10.611 ( -2.439 0.000 0.000) 2.439 10.617 ( 0.024 -0.000 -0.000) 0.024 10.662 ( -10.790 0.000 0.000) 10.790 10.667 ( -4.185 0.000 0.000) 4.185 10.729 ( -11.445 0.000 0.000) 11.445 10.745 ( -8.721 0.000 0.000) 8.721 11.346 ( 12.209 -0.000 -0.000) 12.209 11.423 ( 8.076 -0.000 -0.000) 8.076 11.500 ( 3.196 -0.000 -0.000) 3.196 11.644 ( 6.840 -0.000 -0.000) 6.840 11.693 ( 4.140 -0.000 -0.000) 4.140 11.864 ( -4.227 0.000 0.000) 4.227 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 4.628 7.950 -0.000) 9.199 2.279 ( 6.491 5.587 -0.000) 8.565 2.355 ( -0.813 -4.007 0.000) 4.088 2.371 ( 2.988 -3.628 -0.000) 4.701 2.420 ( -9.493 -3.530 0.000) 10.128 2.532 ( -0.217 -1.163 -0.000) 1.183 2.626 ( -12.661 -2.408 0.000) 12.888 2.682 ( -5.019 -12.204 0.000) 13.196 3.017 ( -6.514 -7.369 0.000) 9.835 3.085 ( 3.856 5.133 -0.000) 6.420 3.161 ( 0.564 3.979 0.000) 4.018 3.163 ( 1.447 -6.061 -0.000) 6.231 3.210 ( 0.888 1.288 -0.000) 1.565 3.260 ( -3.502 -1.857 0.000) 3.964 3.403 ( -0.130 0.355 0.000) 0.378 3.482 ( -8.903 -2.137 0.000) 9.156 3.574 ( -4.043 -13.321 0.000) 13.921 3.580 ( -6.963 -11.595 0.000) 13.525 3.630 ( -12.014 -10.854 0.000) 16.191 3.654 ( -16.487 -9.758 0.000) 19.159 4.034 ( 5.222 5.116 -0.000) 7.310 4.447 ( -4.491 33.751 0.000) 34.049 4.456 ( 34.367 -5.830 -0.000) 34.858 4.541 ( 8.926 9.091 -0.000) 12.741 4.757 ( 8.123 8.538 -0.000) 11.785 4.819 ( -0.610 3.543 0.000) 3.595 4.887 ( 6.390 -1.207 -0.000) 6.503 4.934 ( 0.487 5.938 0.000) 5.958 5.068 ( 3.007 7.822 -0.000) 8.380 5.071 ( 6.473 -0.877 -0.000) 6.532 5.239 ( 4.844 9.810 -0.000) 10.941 5.276 ( 3.849 -1.102 -0.000) 4.004 5.378 ( 4.923 12.390 -0.000) 13.332 5.471 ( 4.190 2.883 -0.000) 5.086 5.539 ( 5.654 -0.487 -0.000) 5.675 5.552 ( 4.244 1.607 -0.000) 4.538 5.602 ( -4.084 4.575 0.000) 6.133 5.653 ( 1.623 -4.852 -0.000) 5.116 5.674 ( -2.056 -2.093 0.000) 2.934 5.765 ( -3.610 -0.994 0.000) 3.745 5.780 ( 2.726 -3.877 -0.000) 4.740 5.817 ( -6.851 0.398 0.000) 6.862 5.963 ( 1.961 0.916 -0.000) 2.164 6.012 ( -0.724 -1.282 0.000) 1.472 6.059 ( 1.773 0.248 -0.000) 1.790 6.090 ( 0.101 -0.080 -0.000) 0.129 6.118 ( -3.325 1.019 0.000) 3.478 6.122 ( 0.717 -1.584 -0.000) 1.739 6.137 ( -1.772 0.434 0.000) 1.825 6.163 ( -1.605 -1.765 0.000) 2.386 6.205 ( 3.583 -1.850 -0.000) 4.033 6.238 ( 1.384 -1.113 -0.000) 1.776 6.274 ( -6.978 2.537 0.000) 7.425 6.339 ( -1.695 -9.533 -0.000) 9.682 6.442 ( -5.646 -4.273 0.000) 7.081 6.454 ( -10.747 -1.363 0.000) 10.833 6.505 ( -4.968 -10.324 0.000) 11.457 6.649 ( -2.021 0.730 0.000) 2.149 6.681 ( -4.036 -0.033 0.000) 4.037 6.705 ( -3.480 -13.575 0.000) 14.014 6.814 ( -1.107 0.781 0.000) 1.354 6.878 ( -6.443 -6.010 0.000) 8.810 7.864 ( 2.585 2.251 -0.000) 3.428 7.869 ( 2.126 2.691 -0.000) 3.429 7.895 ( -0.036 -0.374 -0.000) 0.376 7.896 ( 0.646 0.538 -0.000) 0.841 8.111 ( 7.475 7.764 -0.000) 10.777 8.355 ( 13.779 11.397 -0.000) 17.881 8.396 ( 7.351 8.283 -0.000) 11.075 8.398 ( 2.918 10.862 -0.000) 11.248 8.453 ( 8.876 -0.252 -0.000) 8.880 8.482 ( 8.653 9.106 -0.000) 12.561 8.546 ( 3.403 -1.794 -0.000) 3.847 8.640 ( -1.889 4.338 0.000) 4.731 8.640 ( -4.143 0.427 0.000) 4.165 8.645 ( 0.110 5.750 0.000) 5.751 8.687 ( 1.893 -1.357 -0.000) 2.329 8.763 ( -4.529 -1.540 0.000) 4.784 8.767 ( 5.194 -10.089 -0.000) 11.347 8.798 ( -6.460 3.808 0.000) 7.499 8.830 ( -1.179 -3.943 0.000) 4.115 8.847 ( -1.303 -2.244 0.000) 2.595 8.880 ( 0.674 -4.780 -0.000) 4.827 8.928 ( -4.868 0.446 0.000) 4.888 9.169 ( 2.091 5.796 -0.000) 6.162 9.193 ( 1.318 -2.232 -0.000) 2.592 9.241 ( -1.348 -1.140 0.000) 1.765 9.295 ( 1.870 1.779 -0.000) 2.581 9.371 ( -2.590 -5.620 0.000) 6.188 9.420 ( -2.457 -1.897 0.000) 3.104 9.446 ( -4.458 -0.625 0.000) 4.502 9.640 ( -1.739 -15.058 -0.000) 15.158 9.669 ( -17.862 -4.935 0.000) 18.531 9.719 ( -0.576 -0.797 0.000) 0.983 9.729 ( -2.758 -2.431 0.000) 3.676 9.790 ( -5.471 -6.960 0.000) 8.853 10.193 ( 4.603 3.993 -0.000) 6.094 10.195 ( 4.508 4.595 -0.000) 6.437 10.246 ( 2.721 3.844 -0.000) 4.710 10.254 ( 0.578 1.188 -0.000) 1.321 10.288 ( -0.997 -1.535 0.000) 1.831 10.320 ( 1.864 1.990 -0.000) 2.727 10.379 ( -0.520 0.303 0.000) 0.602 10.381 ( 3.511 -1.525 -0.000) 3.828 10.419 ( -2.923 3.233 0.000) 4.358 10.470 ( 3.304 -3.801 -0.000) 5.036 10.510 ( -6.902 3.395 0.000) 7.691 10.536 ( -0.652 -6.393 -0.000) 6.426 10.560 ( -2.427 1.922 0.000) 3.096 10.570 ( 1.882 -4.219 -0.000) 4.620 10.612 ( -4.788 -3.695 0.000) 6.047 10.632 ( -1.045 -2.676 0.000) 2.873 10.642 ( -5.006 -0.538 0.000) 5.035 10.658 ( -2.572 -4.818 0.000) 5.461 11.443 ( 9.019 6.395 -0.000) 11.056 11.459 ( 4.855 8.149 -0.000) 9.485 11.544 ( 1.645 0.776 -0.000) 1.819 11.706 ( 2.974 4.070 -0.000) 5.040 11.767 ( 4.593 -3.829 -0.000) 5.980 11.773 ( -3.664 3.857 0.000) 5.320 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -0.000 0.000 0.000) 0.000 2.311 ( -0.000 0.000 0.000) 0.000 2.311 ( -0.000 0.000 0.000) 0.000 2.350 ( -0.000 0.000 0.000) 0.000 2.350 ( -0.000 0.000 0.000) 0.000 2.546 ( -0.000 0.000 0.000) 0.000 2.546 ( -0.000 0.000 0.000) 0.000 2.546 ( -0.000 0.000 0.000) 0.000 2.908 ( -0.000 0.000 0.000) 0.000 3.185 ( -0.000 -0.000 0.000) 0.000 3.185 ( -0.000 0.000 0.000) 0.000 3.185 ( -0.000 0.000 0.000) 0.000 3.283 ( 0.000 -0.000 -0.000) 0.000 3.283 ( -0.000 0.000 0.000) 0.000 3.388 ( 0.000 -0.000 -0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.388 ( -0.000 0.000 0.000) 0.000 3.411 ( -0.000 0.000 0.000) 0.000 3.411 ( -0.000 0.000 0.000) 0.000 3.416 ( -0.000 0.000 0.000) 0.000 4.116 ( -0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 0.000) 0.000 4.879 ( -0.000 0.000 0.000) 0.000 4.897 ( -0.000 0.000 0.000) 0.000 4.897 ( -0.000 0.000 0.000) 0.000 4.897 ( -0.000 0.000 0.000) 0.000 5.313 ( 0.000 -0.000 -0.000) 0.000 5.313 ( -0.000 0.000 0.000) 0.000 5.313 ( -0.000 0.000 0.000) 0.000 5.378 ( 0.000 -0.000 -0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.621 ( -0.000 0.000 0.000) 0.000 5.621 ( -0.000 0.000 0.000) 0.000 5.626 ( -0.000 0.000 0.000) 0.000 5.626 ( -0.000 0.000 0.000) 0.000 5.626 ( -0.000 0.000 0.000) 0.000 5.696 ( 0.000 -0.000 -0.000) 0.000 5.696 ( -0.000 0.000 0.000) 0.000 5.696 ( -0.000 0.000 0.000) 0.000 5.974 ( -0.000 0.000 0.000) 0.000 5.974 ( -0.000 0.000 0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.113 ( 0.000 -0.000 -0.000) 0.000 6.113 ( 0.000 -0.000 -0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.247 ( 0.000 0.000 0.000) 0.000 6.247 ( -0.000 0.000 0.000) 0.000 6.247 ( -0.000 0.000 0.000) 0.000 6.302 ( 0.000 -0.000 -0.000) 0.000 6.324 ( -0.000 0.000 0.000) 0.000 6.324 ( -0.000 0.000 0.000) 0.000 6.324 ( -0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.642 ( -0.000 0.000 0.000) 0.000 6.642 ( -0.000 0.000 0.000) 0.000 6.814 ( -0.000 0.000 0.000) 0.000 6.814 ( -0.000 0.000 0.000) 0.000 7.892 ( -0.000 0.000 0.000) 0.000 7.892 ( -0.000 0.000 0.000) 0.000 7.892 ( -0.000 0.000 0.000) 0.000 7.902 ( -0.000 0.000 0.000) 0.000 8.188 ( -0.000 0.000 0.000) 0.000 8.502 ( -0.000 0.000 0.000) 0.000 8.502 ( -0.000 0.000 0.000) 0.000 8.555 ( 0.000 -0.000 -0.000) 0.000 8.555 ( -0.000 0.000 0.000) 0.000 8.555 ( -0.000 0.000 0.000) 0.000 8.638 ( 0.000 -0.000 -0.000) 0.000 8.638 ( 0.000 -0.000 -0.000) 0.000 8.638 ( -0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 -0.000) 0.000 8.702 ( -0.000 0.000 0.000) 0.000 8.702 ( -0.000 0.000 0.000) 0.000 8.711 ( -0.000 0.000 0.000) 0.000 8.711 ( -0.000 0.000 0.000) 0.000 8.815 ( -0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 -0.000) 0.000 8.889 ( 0.000 -0.000 -0.000) 0.000 8.889 ( -0.000 0.000 0.000) 0.000 9.251 ( -0.000 0.000 0.000) 0.000 9.302 ( 0.000 -0.000 -0.000) 0.000 9.302 ( -0.000 0.000 0.000) 0.000 9.302 ( -0.000 0.000 0.000) 0.000 9.348 ( 0.000 0.000 -0.000) 0.000 9.348 ( 0.000 0.000 -0.000) 0.000 9.348 ( 0.000 0.000 -0.000) 0.000 9.384 ( 0.000 -0.000 -0.000) 0.000 9.384 ( -0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 -0.000) 0.000 9.708 ( -0.000 0.000 0.000) 0.000 9.708 ( -0.000 0.000 0.000) 0.000 10.266 ( -0.000 0.000 0.000) 0.000 10.266 ( -0.000 0.000 0.000) 0.000 10.266 ( -0.000 0.000 0.000) 0.000 10.316 ( -0.000 0.000 0.000) 0.000 10.316 ( -0.000 0.000 0.000) 0.000 10.373 ( 0.000 -0.000 -0.000) 0.000 10.373 ( -0.000 0.000 0.000) 0.000 10.373 ( -0.000 0.000 0.000) 0.000 10.433 ( -0.000 0.000 0.000) 0.000 10.449 ( 0.000 0.000 -0.000) 0.000 10.449 ( -0.000 0.000 0.000) 0.000 10.449 ( -0.000 0.000 -0.000) 0.000 10.520 ( -0.000 0.000 0.000) 0.000 10.567 ( -0.000 0.000 0.000) 0.000 10.567 ( -0.000 0.000 0.000) 0.000 10.603 ( -0.000 0.000 0.000) 0.000 10.603 ( -0.000 0.000 0.000) 0.000 10.603 ( -0.000 0.000 0.000) 0.000 11.566 ( -0.000 0.000 0.000) 0.000 11.566 ( -0.000 0.000 0.000) 0.000 11.566 ( -0.000 0.000 0.000) 0.000 11.760 ( -0.000 0.000 0.000) 0.000 11.760 ( -0.000 0.000 0.000) 0.000 11.760 ( -0.000 0.000 0.000) 0.000 =================== 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 3/25920 10.0 1642.832 1642.832 1642.832 -0.000 -0.000 -0.000 3/25920 20.0 1013.666 1013.666 1013.666 0.000 -0.000 -0.000 3/25920 30.0 360.003 360.003 360.003 0.000 -0.000 -0.000 3/25920 40.0 168.159 168.159 168.159 0.000 -0.000 -0.000 3/25920 50.0 94.453 94.453 94.453 0.000 -0.000 -0.000 3/25920 60.0 60.222 60.222 60.222 0.000 -0.000 -0.000 3/25920 70.0 41.997 41.997 41.997 0.000 -0.000 -0.000 3/25920 80.0 31.282 31.282 31.282 0.000 -0.000 -0.000 3/25920 90.0 24.492 24.492 24.492 0.000 -0.000 -0.000 3/25920 100.0 19.927 19.927 19.927 0.000 -0.000 -0.000 3/25920 110.0 16.706 16.706 16.706 0.000 -0.000 -0.000 3/25920 120.0 14.342 14.342 14.342 0.000 -0.000 -0.000 3/25920 130.0 12.548 12.548 12.548 0.000 -0.000 -0.000 3/25920 140.0 11.149 11.149 11.149 0.000 -0.000 -0.000 3/25920 150.0 10.031 10.031 10.031 0.000 -0.000 -0.000 3/25920 160.0 9.120 9.120 9.120 0.000 -0.000 -0.000 3/25920 170.0 8.363 8.363 8.363 0.000 -0.000 -0.000 3/25920 180.0 7.726 7.726 7.726 0.000 -0.000 -0.000 3/25920 190.0 7.183 7.183 7.183 0.000 -0.000 -0.000 3/25920 200.0 6.713 6.713 6.713 0.000 -0.000 -0.000 3/25920 210.0 6.304 6.304 6.304 0.000 -0.000 -0.000 3/25920 220.0 5.944 5.944 5.944 0.000 -0.000 -0.000 3/25920 230.0 5.624 5.624 5.624 0.000 -0.000 -0.000 3/25920 240.0 5.339 5.339 5.339 0.000 -0.000 -0.000 3/25920 250.0 5.083 5.083 5.083 0.000 -0.000 -0.000 3/25920 260.0 4.851 4.851 4.851 0.000 -0.000 -0.000 3/25920 270.0 4.640 4.640 4.640 0.000 -0.000 -0.000 3/25920 280.0 4.448 4.448 4.448 0.000 -0.000 -0.000 3/25920 290.0 4.272 4.272 4.272 0.000 -0.000 -0.000 3/25920 300.0 4.109 4.109 4.109 0.000 -0.000 -0.000 3/25920 310.0 3.960 3.960 3.960 0.000 -0.000 -0.000 3/25920 320.0 3.821 3.821 3.821 0.000 -0.000 -0.000 3/25920 330.0 3.692 3.692 3.692 0.000 -0.000 -0.000 3/25920 340.0 3.571 3.571 3.571 0.000 -0.000 -0.000 3/25920 350.0 3.459 3.459 3.459 0.000 -0.000 -0.000 3/25920 360.0 3.354 3.354 3.354 0.000 -0.000 -0.000 3/25920 370.0 3.255 3.255 3.255 0.000 -0.000 -0.000 3/25920 380.0 3.162 3.162 3.162 0.000 -0.000 -0.000 3/25920 390.0 3.074 3.074 3.074 0.000 -0.000 -0.000 3/25920 400.0 2.991 2.991 2.991 0.000 -0.000 -0.000 3/25920 410.0 2.913 2.913 2.913 0.000 -0.000 -0.000 3/25920 420.0 2.839 2.839 2.839 0.000 -0.000 -0.000 3/25920 430.0 2.769 2.769 2.769 0.000 -0.000 -0.000 3/25920 440.0 2.702 2.702 2.702 0.000 -0.000 -0.000 3/25920 450.0 2.638 2.638 2.638 0.000 -0.000 -0.000 3/25920 460.0 2.578 2.578 2.578 0.000 -0.000 -0.000 3/25920 470.0 2.520 2.520 2.520 0.000 -0.000 -0.000 3/25920 480.0 2.464 2.464 2.464 0.000 -0.000 -0.000 3/25920 490.0 2.412 2.412 2.412 0.000 -0.000 -0.000 3/25920 500.0 2.361 2.361 2.361 0.000 -0.000 -0.000 3/25920 510.0 2.313 2.313 2.313 0.000 -0.000 -0.000 3/25920 520.0 2.266 2.266 2.266 0.000 -0.000 -0.000 3/25920 530.0 2.222 2.222 2.222 0.000 -0.000 -0.000 3/25920 540.0 2.179 2.179 2.179 0.000 -0.000 -0.000 3/25920 550.0 2.138 2.138 2.138 0.000 -0.000 -0.000 3/25920 560.0 2.098 2.098 2.098 0.000 -0.000 -0.000 3/25920 570.0 2.060 2.060 2.060 0.000 -0.000 -0.000 3/25920 580.0 2.023 2.023 2.023 0.000 -0.000 -0.000 3/25920 590.0 1.988 1.988 1.988 0.000 -0.000 -0.000 3/25920 600.0 1.954 1.954 1.954 0.000 -0.000 -0.000 3/25920 610.0 1.921 1.921 1.921 0.000 -0.000 -0.000 3/25920 620.0 1.889 1.889 1.889 0.000 -0.000 -0.000 3/25920 630.0 1.858 1.858 1.858 0.000 -0.000 -0.000 3/25920 640.0 1.828 1.828 1.828 0.000 -0.000 -0.000 3/25920 650.0 1.799 1.799 1.799 0.000 -0.000 -0.000 3/25920 660.0 1.771 1.771 1.771 0.000 -0.000 -0.000 3/25920 670.0 1.744 1.744 1.744 0.000 -0.000 -0.000 3/25920 680.0 1.718 1.718 1.718 0.000 -0.000 -0.000 3/25920 690.0 1.693 1.693 1.693 0.000 -0.000 -0.000 3/25920 700.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/25920 710.0 1.644 1.644 1.644 0.000 -0.000 -0.000 3/25920 720.0 1.621 1.621 1.621 0.000 -0.000 -0.000 3/25920 730.0 1.598 1.598 1.598 0.000 -0.000 -0.000 3/25920 740.0 1.576 1.576 1.576 0.000 -0.000 -0.000 3/25920 750.0 1.555 1.555 1.555 0.000 -0.000 -0.000 3/25920 760.0 1.534 1.534 1.534 0.000 -0.000 -0.000 3/25920 770.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/25920 780.0 1.494 1.494 1.494 0.000 -0.000 -0.000 3/25920 790.0 1.474 1.474 1.474 0.000 -0.000 -0.000 3/25920 800.0 1.456 1.456 1.456 0.000 -0.000 -0.000 3/25920 810.0 1.437 1.437 1.437 0.000 -0.000 -0.000 3/25920 820.0 1.420 1.420 1.420 0.000 -0.000 -0.000 3/25920 830.0 1.402 1.402 1.402 0.000 -0.000 -0.000 3/25920 840.0 1.385 1.385 1.385 0.000 -0.000 -0.000 3/25920 850.0 1.369 1.369 1.369 0.000 -0.000 -0.000 3/25920 860.0 1.353 1.353 1.353 0.000 -0.000 -0.000 3/25920 870.0 1.337 1.337 1.337 0.000 -0.000 -0.000 3/25920 880.0 1.322 1.322 1.322 0.000 -0.000 -0.000 3/25920 890.0 1.307 1.307 1.307 0.000 -0.000 -0.000 3/25920 900.0 1.292 1.292 1.292 0.000 -0.000 -0.000 3/25920 910.0 1.277 1.277 1.277 0.000 -0.000 -0.000 3/25920 920.0 1.263 1.263 1.263 0.000 -0.000 -0.000 3/25920 930.0 1.250 1.250 1.250 0.000 -0.000 -0.000 3/25920 940.0 1.236 1.236 1.236 0.000 -0.000 -0.000 3/25920 950.0 1.223 1.223 1.223 0.000 -0.000 -0.000 3/25920 960.0 1.210 1.210 1.210 0.000 -0.000 -0.000 3/25920 970.0 1.198 1.198 1.198 0.000 -0.000 -0.000 3/25920 980.0 1.185 1.185 1.185 0.000 -0.000 -0.000 3/25920 990.0 1.173 1.173 1.173 0.000 -0.000 -0.000 3/25920 1000.0 1.161 1.161 1.161 0.000 -0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:15:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|