----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:50:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 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 -5.115906770000000 5.115906770000000 5.115906770000000 b 5.115906770000000 -5.115906770000000 5.115906770000000 c 5.115906770000000 5.115906770000000 -5.115906770000000 Atomic positions (fractional): *1 O 0.27130328898985 0.73882958210486 0.22765540003910 15.999 2 O 0.48882581793425 0.76117041789514 0.03247370688499 15.999 3 O 0.22869671101015 0.45635211104926 0.46752629311501 15.999 4 O 0.76117041789514 0.03247370688499 0.48882581793424 15.999 5 O 0.22765540003910 0.27130328898985 0.73882958210486 15.999 6 O 0.27234459996090 0.01117418206575 0.04364788895074 15.999 7 O 0.04364788895074 0.27234459996090 0.01117418206575 15.999 8 O 0.03247370688499 0.48882581793425 0.76117041789514 15.999 9 O 0.45635211104926 0.46752629311501 0.22869671101015 15.999 10 O 0.46752629311501 0.22869671101015 0.45635211104926 15.999 11 O 0.73882958210486 0.22765540003910 0.27130328898985 15.999 12 O 0.01117418206575 0.04364788895074 0.27234459996090 15.999 13 O 0.72869671101015 0.26117041789514 0.77234459996090 15.999 14 O 0.51117418206575 0.23882958210486 0.96752629311501 15.999 15 O 0.77130328898985 0.54364788895074 0.53247370688499 15.999 16 O 0.23882958210486 0.96752629311501 0.51117418206575 15.999 17 O 0.98882581793425 0.95635211104926 0.72765540003910 15.999 18 O 0.26117041789514 0.77234459996090 0.72869671101015 15.999 19 O 0.53247370688499 0.77130328898985 0.54364788895074 15.999 20 O 0.54364788895074 0.53247370688499 0.77130328898985 15.999 21 O 0.96752629311501 0.51117418206575 0.23882958210486 15.999 22 O 0.95635211104926 0.72765540003910 0.98882581793425 15.999 23 O 0.72765540003910 0.98882581793425 0.95635211104926 15.999 24 O 0.77234459996090 0.72869671101015 0.26117041789514 15.999 *25 Lu 0.78370958757264 0.03370958757264 0.75000000000000 174.967 26 Lu 0.25000000000000 0.71629041242736 0.46629041242736 174.967 27 Lu 0.03370958757264 0.75000000000000 0.78370958757264 174.967 28 Lu 0.75000000000000 0.78370958757264 0.03370958757264 174.967 29 Lu 0.46629041242736 0.25000000000000 0.71629041242736 174.967 30 Lu 0.71629041242736 0.46629041242736 0.25000000000000 174.967 31 Lu 0.21629041242736 0.96629041242736 0.25000000000000 174.967 32 Lu 0.75000000000000 0.28370958757264 0.53370958757264 174.967 33 Lu 0.96629041242736 0.25000000000000 0.21629041242736 174.967 34 Lu 0.25000000000000 0.21629041242736 0.96629041242736 174.967 35 Lu 0.53370958757264 0.75000000000000 0.28370958757264 174.967 36 Lu 0.28370958757264 0.53370958757264 0.75000000000000 174.967 *37 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 38 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 39 Lu 0.50000000000000 0.00000000000000 0.00000000000000 174.967 40 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.231813540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.231813540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.231813540000001 Atomic positions (fractional): *1 O 0.34759084657706 0.88006455346205 0.39123873552780 15.999 > 1 2 O 0.15240915342294 0.88006455346205 0.60876126447220 15.999 > 2 3 O 0.34759084657706 0.11993544653796 0.10876126447220 15.999 > 3 4 O 0.38006455346204 0.10876126447220 0.65240915342294 15.999 > 4 5 O 0.39123873552780 0.34759084657706 0.88006455346205 15.999 > 5 6 O 0.39123873552780 0.65240915342294 0.61993544653795 15.999 > 6 7 O 0.11993544653796 0.89123873552780 0.15240915342294 15.999 > 7 8 O 0.60876126447220 0.15240915342294 0.88006455346205 15.999 > 8 9 O 0.11993544653796 0.10876126447220 0.34759084657706 15.999 > 9 10 O 0.60876126447220 0.84759084657706 0.61993544653795 15.999 > 10 11 O 0.38006455346204 0.89123873552780 0.84759084657706 15.999 > 11 12 O 0.15240915342294 0.11993544653796 0.89123873552780 15.999 > 12 13 O 0.15240915342294 0.61993544653795 0.10876126447220 15.999 > 13 14 O 0.34759084657706 0.61993544653795 0.89123873552780 15.999 > 14 15 O 0.15240915342294 0.38006455346204 0.39123873552780 15.999 > 15 16 O 0.11993544653796 0.39123873552780 0.84759084657706 15.999 > 16 17 O 0.34759084657706 0.38006455346204 0.60876126447220 15.999 > 17 18 O 0.11993544653796 0.60876126447220 0.65240915342294 15.999 > 18 19 O 0.89123873552780 0.65240915342294 0.88006455346205 15.999 > 19 20 O 0.38006455346204 0.39123873552780 0.15240915342294 15.999 > 20 21 O 0.89123873552780 0.34759084657706 0.61993544653795 15.999 > 21 22 O 0.38006455346204 0.60876126447220 0.34759084657706 15.999 > 22 23 O 0.10876126447220 0.84759084657706 0.88006455346205 15.999 > 23 24 O 0.10876126447220 0.15240915342294 0.61993544653795 15.999 > 24 25 O 0.84759084657706 0.38006455346204 0.89123873552780 15.999 > 1 26 O 0.65240915342294 0.38006455346204 0.10876126447220 15.999 > 2 27 O 0.84759084657706 0.61993544653795 0.60876126447220 15.999 > 3 28 O 0.88006455346205 0.60876126447220 0.15240915342294 15.999 > 4 29 O 0.89123873552780 0.84759084657706 0.38006455346204 15.999 > 5 30 O 0.89123873552780 0.15240915342294 0.11993544653796 15.999 > 6 31 O 0.61993544653795 0.39123873552780 0.65240915342294 15.999 > 7 32 O 0.10876126447220 0.65240915342294 0.38006455346204 15.999 > 8 33 O 0.61993544653795 0.60876126447220 0.84759084657706 15.999 > 9 34 O 0.10876126447220 0.34759084657706 0.11993544653796 15.999 > 10 35 O 0.88006455346205 0.39123873552780 0.34759084657706 15.999 > 11 36 O 0.65240915342294 0.61993544653795 0.39123873552780 15.999 > 12 37 O 0.65240915342294 0.11993544653796 0.60876126447220 15.999 > 13 38 O 0.84759084657706 0.11993544653796 0.39123873552780 15.999 > 14 39 O 0.65240915342294 0.88006455346205 0.89123873552780 15.999 > 15 40 O 0.61993544653795 0.89123873552780 0.34759084657706 15.999 > 16 41 O 0.84759084657706 0.88006455346205 0.10876126447220 15.999 > 17 42 O 0.61993544653795 0.10876126447220 0.15240915342294 15.999 > 18 43 O 0.39123873552780 0.15240915342294 0.38006455346204 15.999 > 19 44 O 0.88006455346205 0.89123873552780 0.65240915342294 15.999 > 20 45 O 0.39123873552780 0.84759084657706 0.11993544653796 15.999 > 21 46 O 0.88006455346205 0.10876126447220 0.84759084657706 15.999 > 22 47 O 0.60876126447220 0.34759084657706 0.38006455346204 15.999 > 23 48 O 0.60876126447220 0.65240915342294 0.11993544653796 15.999 > 24 *49 Lu 0.50000000000000 0.25000000000000 0.53370958757264 174.967 > 25 50 Lu 0.96629041242736 0.50000000000000 0.75000000000000 174.967 > 26 51 Lu 0.75000000000000 0.03370958757264 0.00000000000000 174.967 > 27 52 Lu 0.03370958757264 0.00000000000000 0.75000000000000 174.967 > 28 53 Lu 0.25000000000000 0.46629041242736 0.00000000000000 174.967 > 29 54 Lu 0.00000000000000 0.25000000000000 0.46629041242736 174.967 > 30 55 Lu 0.00000000000000 0.25000000000000 0.96629041242736 174.967 > 31 56 Lu 0.53370958757264 0.00000000000000 0.75000000000000 174.967 > 32 57 Lu 0.75000000000000 0.46629041242736 0.50000000000000 174.967 > 33 58 Lu 0.46629041242736 0.50000000000000 0.75000000000000 174.967 > 34 59 Lu 0.25000000000000 0.03370958757264 0.50000000000000 174.967 > 35 60 Lu 0.50000000000000 0.25000000000000 0.03370958757264 174.967 > 36 *61 Lu 0.75000000000000 0.25000000000000 0.75000000000000 174.967 > 37 62 Lu 0.25000000000000 0.25000000000000 0.25000000000000 174.967 > 38 63 Lu 0.25000000000000 0.75000000000000 0.75000000000000 174.967 > 39 64 Lu 0.25000000000000 0.25000000000000 0.75000000000000 174.967 > 40 65 Lu 0.00000000000000 0.75000000000000 0.03370958757264 174.967 > 25 66 Lu 0.46629041242736 0.00000000000000 0.25000000000000 174.967 > 26 67 Lu 0.25000000000000 0.53370958757264 0.50000000000000 174.967 > 27 68 Lu 0.53370958757264 0.50000000000000 0.25000000000000 174.967 > 28 69 Lu 0.75000000000000 0.96629041242736 0.50000000000000 174.967 > 29 70 Lu 0.50000000000000 0.75000000000000 0.96629041242736 174.967 > 30 71 Lu 0.50000000000000 0.75000000000000 0.46629041242736 174.967 > 31 72 Lu 0.03370958757264 0.50000000000000 0.25000000000000 174.967 > 32 73 Lu 0.25000000000000 0.96629041242736 0.00000000000000 174.967 > 33 74 Lu 0.96629041242736 0.00000000000000 0.25000000000000 174.967 > 34 75 Lu 0.75000000000000 0.53370958757264 0.00000000000000 174.967 > 35 76 Lu 0.00000000000000 0.75000000000000 0.53370958757264 174.967 > 36 77 Lu 0.25000000000000 0.75000000000000 0.25000000000000 174.967 > 37 78 Lu 0.75000000000000 0.75000000000000 0.75000000000000 174.967 > 38 79 Lu 0.75000000000000 0.25000000000000 0.25000000000000 174.967 > 39 80 Lu 0.75000000000000 0.75000000000000 0.25000000000000 174.967 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.231813540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.231813540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.231813540000001 Atomic positions (fractional): *1 O 0.34759084657706 0.88006455346205 0.39123873552780 15.999 > 1 2 O 0.15240915342294 0.88006455346205 0.60876126447220 15.999 > 2 3 O 0.34759084657706 0.11993544653796 0.10876126447220 15.999 > 3 4 O 0.38006455346204 0.10876126447220 0.65240915342294 15.999 > 4 5 O 0.39123873552780 0.34759084657706 0.88006455346205 15.999 > 5 6 O 0.39123873552780 0.65240915342294 0.61993544653795 15.999 > 6 7 O 0.11993544653796 0.89123873552780 0.15240915342294 15.999 > 7 8 O 0.60876126447220 0.15240915342294 0.88006455346205 15.999 > 8 9 O 0.11993544653796 0.10876126447220 0.34759084657706 15.999 > 9 10 O 0.60876126447220 0.84759084657706 0.61993544653795 15.999 > 10 11 O 0.38006455346204 0.89123873552780 0.84759084657706 15.999 > 11 12 O 0.15240915342294 0.11993544653796 0.89123873552780 15.999 > 12 13 O 0.15240915342294 0.61993544653795 0.10876126447220 15.999 > 13 14 O 0.34759084657706 0.61993544653795 0.89123873552780 15.999 > 14 15 O 0.15240915342294 0.38006455346204 0.39123873552780 15.999 > 15 16 O 0.11993544653796 0.39123873552780 0.84759084657706 15.999 > 16 17 O 0.34759084657706 0.38006455346204 0.60876126447220 15.999 > 17 18 O 0.11993544653796 0.60876126447220 0.65240915342294 15.999 > 18 19 O 0.89123873552780 0.65240915342294 0.88006455346205 15.999 > 19 20 O 0.38006455346204 0.39123873552780 0.15240915342294 15.999 > 20 21 O 0.89123873552780 0.34759084657706 0.61993544653795 15.999 > 21 22 O 0.38006455346204 0.60876126447220 0.34759084657706 15.999 > 22 23 O 0.10876126447220 0.84759084657706 0.88006455346205 15.999 > 23 24 O 0.10876126447220 0.15240915342294 0.61993544653795 15.999 > 24 25 O 0.84759084657706 0.38006455346204 0.89123873552780 15.999 > 1 26 O 0.65240915342294 0.38006455346204 0.10876126447220 15.999 > 2 27 O 0.84759084657706 0.61993544653795 0.60876126447220 15.999 > 3 28 O 0.88006455346205 0.60876126447220 0.15240915342294 15.999 > 4 29 O 0.89123873552780 0.84759084657706 0.38006455346204 15.999 > 5 30 O 0.89123873552780 0.15240915342294 0.11993544653796 15.999 > 6 31 O 0.61993544653795 0.39123873552780 0.65240915342294 15.999 > 7 32 O 0.10876126447220 0.65240915342294 0.38006455346204 15.999 > 8 33 O 0.61993544653795 0.60876126447220 0.84759084657706 15.999 > 9 34 O 0.10876126447220 0.34759084657706 0.11993544653796 15.999 > 10 35 O 0.88006455346205 0.39123873552780 0.34759084657706 15.999 > 11 36 O 0.65240915342294 0.61993544653795 0.39123873552780 15.999 > 12 37 O 0.65240915342294 0.11993544653796 0.60876126447220 15.999 > 13 38 O 0.84759084657706 0.11993544653796 0.39123873552780 15.999 > 14 39 O 0.65240915342294 0.88006455346205 0.89123873552780 15.999 > 15 40 O 0.61993544653795 0.89123873552780 0.34759084657706 15.999 > 16 41 O 0.84759084657706 0.88006455346205 0.10876126447220 15.999 > 17 42 O 0.61993544653795 0.10876126447220 0.15240915342294 15.999 > 18 43 O 0.39123873552780 0.15240915342294 0.38006455346204 15.999 > 19 44 O 0.88006455346205 0.89123873552780 0.65240915342294 15.999 > 20 45 O 0.39123873552780 0.84759084657706 0.11993544653796 15.999 > 21 46 O 0.88006455346205 0.10876126447220 0.84759084657706 15.999 > 22 47 O 0.60876126447220 0.34759084657706 0.38006455346204 15.999 > 23 48 O 0.60876126447220 0.65240915342294 0.11993544653796 15.999 > 24 *49 Lu 0.50000000000000 0.25000000000000 0.53370958757264 174.967 > 25 50 Lu 0.96629041242736 0.50000000000000 0.75000000000000 174.967 > 26 51 Lu 0.75000000000000 0.03370958757264 0.00000000000000 174.967 > 27 52 Lu 0.03370958757264 0.00000000000000 0.75000000000000 174.967 > 28 53 Lu 0.25000000000000 0.46629041242736 0.00000000000000 174.967 > 29 54 Lu 0.00000000000000 0.25000000000000 0.46629041242736 174.967 > 30 55 Lu 0.00000000000000 0.25000000000000 0.96629041242736 174.967 > 31 56 Lu 0.53370958757264 0.00000000000000 0.75000000000000 174.967 > 32 57 Lu 0.75000000000000 0.46629041242736 0.50000000000000 174.967 > 33 58 Lu 0.46629041242736 0.50000000000000 0.75000000000000 174.967 > 34 59 Lu 0.25000000000000 0.03370958757264 0.50000000000000 174.967 > 35 60 Lu 0.50000000000000 0.25000000000000 0.03370958757264 174.967 > 36 *61 Lu 0.75000000000000 0.25000000000000 0.75000000000000 174.967 > 37 62 Lu 0.25000000000000 0.25000000000000 0.25000000000000 174.967 > 38 63 Lu 0.25000000000000 0.75000000000000 0.75000000000000 174.967 > 39 64 Lu 0.25000000000000 0.25000000000000 0.75000000000000 174.967 > 40 65 Lu 0.00000000000000 0.75000000000000 0.03370958757264 174.967 > 25 66 Lu 0.46629041242736 0.00000000000000 0.25000000000000 174.967 > 26 67 Lu 0.25000000000000 0.53370958757264 0.50000000000000 174.967 > 27 68 Lu 0.53370958757264 0.50000000000000 0.25000000000000 174.967 > 28 69 Lu 0.75000000000000 0.96629041242736 0.50000000000000 174.967 > 29 70 Lu 0.50000000000000 0.75000000000000 0.96629041242736 174.967 > 30 71 Lu 0.50000000000000 0.75000000000000 0.46629041242736 174.967 > 31 72 Lu 0.03370958757264 0.50000000000000 0.25000000000000 174.967 > 32 73 Lu 0.25000000000000 0.96629041242736 0.00000000000000 174.967 > 33 74 Lu 0.96629041242736 0.00000000000000 0.25000000000000 174.967 > 34 75 Lu 0.75000000000000 0.53370958757264 0.00000000000000 174.967 > 35 76 Lu 0.00000000000000 0.75000000000000 0.53370958757264 174.967 > 36 77 Lu 0.25000000000000 0.75000000000000 0.25000000000000 174.967 > 37 78 Lu 0.75000000000000 0.75000000000000 0.75000000000000 174.967 > 38 79 Lu 0.75000000000000 0.25000000000000 0.25000000000000 174.967 > 39 80 Lu 0.75000000000000 0.75000000000000 0.25000000000000 174.967 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 -------------------------- Born effective charges -------------------------- 1 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 2 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 3 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 4 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 5 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 6 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 7 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 8 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 9 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 10 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 11 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 12 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 13 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 14 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 15 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 16 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 17 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 18 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 19 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 20 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 21 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 22 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 23 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 24 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 25 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 26 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 27 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 28 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 29 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 30 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 31 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 32 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 33 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 34 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 35 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 36 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 37 Lu 3.7260025 0.4268813 0.4739003 0.4739003 3.7260025 -0.4268813 0.4268813 -0.4739003 3.7260025 38 Lu 3.7260025 -0.4268813 -0.4739003 -0.4739003 3.7260025 -0.4268813 -0.4268813 -0.4739003 3.7260025 39 Lu 3.7260025 -0.4268813 0.4739003 -0.4739003 3.7260025 0.4268813 0.4268813 0.4739003 3.7260025 40 Lu 3.7260025 0.4268813 -0.4739003 0.4739003 3.7260025 0.4268813 -0.4268813 0.4739003 3.7260025 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 100 / 240 - Time: 0.323 Solver_block: 200 / 240 - Time: 0.328 Solver_block: 240 / 240 - Time: 0.146 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.804 --------------------------------- 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 18:50:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:50:11]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 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 -5.115906770000000 5.115906770000000 5.115906770000000 b 5.115906770000000 -5.115906770000000 5.115906770000000 c 5.115906770000000 5.115906770000000 -5.115906770000000 Atomic positions (fractional): 1 O 0.27130328898985 0.73882958210486 0.22765540003910 15.999 2 O 0.48882581793425 0.76117041789514 0.03247370688499 15.999 3 O 0.22869671101015 0.45635211104926 0.46752629311501 15.999 4 O 0.76117041789514 0.03247370688499 0.48882581793424 15.999 5 O 0.22765540003910 0.27130328898985 0.73882958210486 15.999 6 O 0.27234459996090 0.01117418206575 0.04364788895074 15.999 7 O 0.04364788895074 0.27234459996090 0.01117418206575 15.999 8 O 0.03247370688499 0.48882581793425 0.76117041789514 15.999 9 O 0.45635211104926 0.46752629311501 0.22869671101015 15.999 10 O 0.46752629311501 0.22869671101015 0.45635211104926 15.999 11 O 0.73882958210486 0.22765540003910 0.27130328898985 15.999 12 O 0.01117418206575 0.04364788895074 0.27234459996090 15.999 13 O 0.72869671101015 0.26117041789514 0.77234459996090 15.999 14 O 0.51117418206575 0.23882958210486 0.96752629311501 15.999 15 O 0.77130328898985 0.54364788895074 0.53247370688499 15.999 16 O 0.23882958210486 0.96752629311501 0.51117418206575 15.999 17 O 0.98882581793425 0.95635211104926 0.72765540003910 15.999 18 O 0.26117041789514 0.77234459996090 0.72869671101015 15.999 19 O 0.53247370688499 0.77130328898985 0.54364788895074 15.999 20 O 0.54364788895074 0.53247370688499 0.77130328898985 15.999 21 O 0.96752629311501 0.51117418206575 0.23882958210486 15.999 22 O 0.95635211104926 0.72765540003910 0.98882581793425 15.999 23 O 0.72765540003910 0.98882581793425 0.95635211104926 15.999 24 O 0.77234459996090 0.72869671101015 0.26117041789514 15.999 25 Lu 0.78370958757264 0.03370958757264 0.75000000000000 174.967 26 Lu 0.25000000000000 0.71629041242736 0.46629041242736 174.967 27 Lu 0.03370958757264 0.75000000000000 0.78370958757264 174.967 28 Lu 0.75000000000000 0.78370958757264 0.03370958757264 174.967 29 Lu 0.46629041242736 0.25000000000000 0.71629041242736 174.967 30 Lu 0.71629041242736 0.46629041242736 0.25000000000000 174.967 31 Lu 0.21629041242736 0.96629041242736 0.25000000000000 174.967 32 Lu 0.75000000000000 0.28370958757264 0.53370958757264 174.967 33 Lu 0.96629041242736 0.25000000000000 0.21629041242736 174.967 34 Lu 0.25000000000000 0.21629041242736 0.96629041242736 174.967 35 Lu 0.53370958757264 0.75000000000000 0.28370958757264 174.967 36 Lu 0.28370958757264 0.53370958757264 0.75000000000000 174.967 37 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 38 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 39 Lu 0.50000000000000 0.00000000000000 0.00000000000000 174.967 40 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.231813540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.231813540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.231813540000001 Atomic positions (fractional): 1 O 0.34759084657706 0.88006455346205 0.39123873552780 15.999 > 1 2 O 0.15240915342294 0.88006455346205 0.60876126447220 15.999 > 2 3 O 0.34759084657706 0.11993544653796 0.10876126447220 15.999 > 3 4 O 0.38006455346204 0.10876126447220 0.65240915342294 15.999 > 4 5 O 0.39123873552780 0.34759084657706 0.88006455346205 15.999 > 5 6 O 0.39123873552780 0.65240915342294 0.61993544653795 15.999 > 6 7 O 0.11993544653796 0.89123873552780 0.15240915342294 15.999 > 7 8 O 0.60876126447220 0.15240915342294 0.88006455346205 15.999 > 8 9 O 0.11993544653796 0.10876126447220 0.34759084657706 15.999 > 9 10 O 0.60876126447220 0.84759084657706 0.61993544653795 15.999 > 10 11 O 0.38006455346204 0.89123873552780 0.84759084657706 15.999 > 11 12 O 0.15240915342294 0.11993544653796 0.89123873552780 15.999 > 12 13 O 0.15240915342294 0.61993544653795 0.10876126447220 15.999 > 13 14 O 0.34759084657706 0.61993544653795 0.89123873552780 15.999 > 14 15 O 0.15240915342294 0.38006455346204 0.39123873552780 15.999 > 15 16 O 0.11993544653796 0.39123873552780 0.84759084657706 15.999 > 16 17 O 0.34759084657706 0.38006455346204 0.60876126447220 15.999 > 17 18 O 0.11993544653796 0.60876126447220 0.65240915342294 15.999 > 18 19 O 0.89123873552780 0.65240915342294 0.88006455346205 15.999 > 19 20 O 0.38006455346204 0.39123873552780 0.15240915342294 15.999 > 20 21 O 0.89123873552780 0.34759084657706 0.61993544653795 15.999 > 21 22 O 0.38006455346204 0.60876126447220 0.34759084657706 15.999 > 22 23 O 0.10876126447220 0.84759084657706 0.88006455346205 15.999 > 23 24 O 0.10876126447220 0.15240915342294 0.61993544653795 15.999 > 24 25 O 0.84759084657706 0.38006455346204 0.89123873552780 15.999 > 1 26 O 0.65240915342294 0.38006455346204 0.10876126447220 15.999 > 2 27 O 0.84759084657706 0.61993544653795 0.60876126447220 15.999 > 3 28 O 0.88006455346205 0.60876126447220 0.15240915342294 15.999 > 4 29 O 0.89123873552780 0.84759084657706 0.38006455346204 15.999 > 5 30 O 0.89123873552780 0.15240915342294 0.11993544653796 15.999 > 6 31 O 0.61993544653795 0.39123873552780 0.65240915342294 15.999 > 7 32 O 0.10876126447220 0.65240915342294 0.38006455346204 15.999 > 8 33 O 0.61993544653795 0.60876126447220 0.84759084657706 15.999 > 9 34 O 0.10876126447220 0.34759084657706 0.11993544653796 15.999 > 10 35 O 0.88006455346205 0.39123873552780 0.34759084657706 15.999 > 11 36 O 0.65240915342294 0.61993544653795 0.39123873552780 15.999 > 12 37 O 0.65240915342294 0.11993544653796 0.60876126447220 15.999 > 13 38 O 0.84759084657706 0.11993544653796 0.39123873552780 15.999 > 14 39 O 0.65240915342294 0.88006455346205 0.89123873552780 15.999 > 15 40 O 0.61993544653795 0.89123873552780 0.34759084657706 15.999 > 16 41 O 0.84759084657706 0.88006455346205 0.10876126447220 15.999 > 17 42 O 0.61993544653795 0.10876126447220 0.15240915342294 15.999 > 18 43 O 0.39123873552780 0.15240915342294 0.38006455346204 15.999 > 19 44 O 0.88006455346205 0.89123873552780 0.65240915342294 15.999 > 20 45 O 0.39123873552780 0.84759084657706 0.11993544653796 15.999 > 21 46 O 0.88006455346205 0.10876126447220 0.84759084657706 15.999 > 22 47 O 0.60876126447220 0.34759084657706 0.38006455346204 15.999 > 23 48 O 0.60876126447220 0.65240915342294 0.11993544653796 15.999 > 24 49 Lu 0.50000000000000 0.25000000000000 0.53370958757264 174.967 > 49 50 Lu 0.96629041242736 0.50000000000000 0.75000000000000 174.967 > 50 51 Lu 0.75000000000000 0.03370958757264 0.00000000000000 174.967 > 51 52 Lu 0.03370958757264 0.00000000000000 0.75000000000000 174.967 > 52 53 Lu 0.25000000000000 0.46629041242736 0.00000000000000 174.967 > 53 54 Lu 0.00000000000000 0.25000000000000 0.46629041242736 174.967 > 54 55 Lu 0.00000000000000 0.25000000000000 0.96629041242736 174.967 > 55 56 Lu 0.53370958757264 0.00000000000000 0.75000000000000 174.967 > 56 57 Lu 0.75000000000000 0.46629041242736 0.50000000000000 174.967 > 57 58 Lu 0.46629041242736 0.50000000000000 0.75000000000000 174.967 > 58 59 Lu 0.25000000000000 0.03370958757264 0.50000000000000 174.967 > 59 60 Lu 0.50000000000000 0.25000000000000 0.03370958757264 174.967 > 60 61 Lu 0.75000000000000 0.25000000000000 0.75000000000000 174.967 > 61 62 Lu 0.25000000000000 0.25000000000000 0.25000000000000 174.967 > 62 63 Lu 0.25000000000000 0.75000000000000 0.75000000000000 174.967 > 63 64 Lu 0.25000000000000 0.25000000000000 0.75000000000000 174.967 > 64 65 Lu 0.00000000000000 0.75000000000000 0.03370958757264 174.967 > 49 66 Lu 0.46629041242736 0.00000000000000 0.25000000000000 174.967 > 50 67 Lu 0.25000000000000 0.53370958757264 0.50000000000000 174.967 > 51 68 Lu 0.53370958757264 0.50000000000000 0.25000000000000 174.967 > 52 69 Lu 0.75000000000000 0.96629041242736 0.50000000000000 174.967 > 53 70 Lu 0.50000000000000 0.75000000000000 0.96629041242736 174.967 > 54 71 Lu 0.50000000000000 0.75000000000000 0.46629041242736 174.967 > 55 72 Lu 0.03370958757264 0.50000000000000 0.25000000000000 174.967 > 56 73 Lu 0.25000000000000 0.96629041242736 0.00000000000000 174.967 > 57 74 Lu 0.96629041242736 0.00000000000000 0.25000000000000 174.967 > 58 75 Lu 0.75000000000000 0.53370958757264 0.00000000000000 174.967 > 59 76 Lu 0.00000000000000 0.75000000000000 0.53370958757264 174.967 > 60 77 Lu 0.25000000000000 0.75000000000000 0.25000000000000 174.967 > 61 78 Lu 0.75000000000000 0.75000000000000 0.75000000000000 174.967 > 62 79 Lu 0.75000000000000 0.25000000000000 0.25000000000000 174.967 > 63 80 Lu 0.75000000000000 0.75000000000000 0.25000000000000 174.967 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 -------------------------- Born effective charges -------------------------- 1 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 2 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 3 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 4 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 5 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 6 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 7 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 8 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 9 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 10 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 11 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 12 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 13 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 14 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 15 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 16 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 17 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 18 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 19 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 20 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 21 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 22 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 23 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 24 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 25 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 26 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 27 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 28 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 29 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 30 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 31 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 32 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 33 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 34 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 35 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 36 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 37 Lu 3.7260025 0.4268813 0.4739003 0.4739003 3.7260025 -0.4268813 0.4268813 -0.4739003 3.7260025 38 Lu 3.7260025 -0.4268813 -0.4739003 -0.4739003 3.7260025 -0.4268813 -0.4268813 -0.4739003 3.7260025 39 Lu 3.7260025 -0.4268813 0.4739003 -0.4739003 3.7260025 0.4268813 0.4268813 0.4739003 3.7260025 40 Lu 3.7260025 0.4268813 -0.4739003 0.4739003 3.7260025 0.4268813 -0.4268813 0.4739003 3.7260025 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 18:50:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:50:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 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 -5.115906770000000 5.115906770000000 5.115906770000000 b 5.115906770000000 -5.115906770000000 5.115906770000000 c 5.115906770000000 5.115906770000000 -5.115906770000000 Atomic positions (fractional): 1 O 0.27130328898985 0.73882958210486 0.22765540003910 15.999 2 O 0.48882581793425 0.76117041789514 0.03247370688499 15.999 3 O 0.22869671101015 0.45635211104926 0.46752629311501 15.999 4 O 0.76117041789514 0.03247370688499 0.48882581793424 15.999 5 O 0.22765540003910 0.27130328898985 0.73882958210486 15.999 6 O 0.27234459996090 0.01117418206575 0.04364788895074 15.999 7 O 0.04364788895074 0.27234459996090 0.01117418206575 15.999 8 O 0.03247370688499 0.48882581793425 0.76117041789514 15.999 9 O 0.45635211104926 0.46752629311501 0.22869671101015 15.999 10 O 0.46752629311501 0.22869671101015 0.45635211104926 15.999 11 O 0.73882958210486 0.22765540003910 0.27130328898985 15.999 12 O 0.01117418206575 0.04364788895074 0.27234459996090 15.999 13 O 0.72869671101015 0.26117041789514 0.77234459996090 15.999 14 O 0.51117418206575 0.23882958210486 0.96752629311501 15.999 15 O 0.77130328898985 0.54364788895074 0.53247370688499 15.999 16 O 0.23882958210486 0.96752629311501 0.51117418206575 15.999 17 O 0.98882581793425 0.95635211104926 0.72765540003910 15.999 18 O 0.26117041789514 0.77234459996090 0.72869671101015 15.999 19 O 0.53247370688499 0.77130328898985 0.54364788895074 15.999 20 O 0.54364788895074 0.53247370688499 0.77130328898985 15.999 21 O 0.96752629311501 0.51117418206575 0.23882958210486 15.999 22 O 0.95635211104926 0.72765540003910 0.98882581793425 15.999 23 O 0.72765540003910 0.98882581793425 0.95635211104926 15.999 24 O 0.77234459996090 0.72869671101015 0.26117041789514 15.999 25 Lu 0.78370958757264 0.03370958757264 0.75000000000000 174.967 26 Lu 0.25000000000000 0.71629041242736 0.46629041242736 174.967 27 Lu 0.03370958757264 0.75000000000000 0.78370958757264 174.967 28 Lu 0.75000000000000 0.78370958757264 0.03370958757264 174.967 29 Lu 0.46629041242736 0.25000000000000 0.71629041242736 174.967 30 Lu 0.71629041242736 0.46629041242736 0.25000000000000 174.967 31 Lu 0.21629041242736 0.96629041242736 0.25000000000000 174.967 32 Lu 0.75000000000000 0.28370958757264 0.53370958757264 174.967 33 Lu 0.96629041242736 0.25000000000000 0.21629041242736 174.967 34 Lu 0.25000000000000 0.21629041242736 0.96629041242736 174.967 35 Lu 0.53370958757264 0.75000000000000 0.28370958757264 174.967 36 Lu 0.28370958757264 0.53370958757264 0.75000000000000 174.967 37 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 38 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 39 Lu 0.50000000000000 0.00000000000000 0.00000000000000 174.967 40 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.231813540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.231813540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.231813540000001 Atomic positions (fractional): 1 O 0.34759084657706 0.88006455346205 0.39123873552780 15.999 > 1 2 O 0.15240915342294 0.88006455346205 0.60876126447220 15.999 > 2 3 O 0.34759084657706 0.11993544653796 0.10876126447220 15.999 > 3 4 O 0.38006455346204 0.10876126447220 0.65240915342294 15.999 > 4 5 O 0.39123873552780 0.34759084657706 0.88006455346205 15.999 > 5 6 O 0.39123873552780 0.65240915342294 0.61993544653795 15.999 > 6 7 O 0.11993544653796 0.89123873552780 0.15240915342294 15.999 > 7 8 O 0.60876126447220 0.15240915342294 0.88006455346205 15.999 > 8 9 O 0.11993544653796 0.10876126447220 0.34759084657706 15.999 > 9 10 O 0.60876126447220 0.84759084657706 0.61993544653795 15.999 > 10 11 O 0.38006455346204 0.89123873552780 0.84759084657706 15.999 > 11 12 O 0.15240915342294 0.11993544653796 0.89123873552780 15.999 > 12 13 O 0.15240915342294 0.61993544653795 0.10876126447220 15.999 > 13 14 O 0.34759084657706 0.61993544653795 0.89123873552780 15.999 > 14 15 O 0.15240915342294 0.38006455346204 0.39123873552780 15.999 > 15 16 O 0.11993544653796 0.39123873552780 0.84759084657706 15.999 > 16 17 O 0.34759084657706 0.38006455346204 0.60876126447220 15.999 > 17 18 O 0.11993544653796 0.60876126447220 0.65240915342294 15.999 > 18 19 O 0.89123873552780 0.65240915342294 0.88006455346205 15.999 > 19 20 O 0.38006455346204 0.39123873552780 0.15240915342294 15.999 > 20 21 O 0.89123873552780 0.34759084657706 0.61993544653795 15.999 > 21 22 O 0.38006455346204 0.60876126447220 0.34759084657706 15.999 > 22 23 O 0.10876126447220 0.84759084657706 0.88006455346205 15.999 > 23 24 O 0.10876126447220 0.15240915342294 0.61993544653795 15.999 > 24 25 O 0.84759084657706 0.38006455346204 0.89123873552780 15.999 > 1 26 O 0.65240915342294 0.38006455346204 0.10876126447220 15.999 > 2 27 O 0.84759084657706 0.61993544653795 0.60876126447220 15.999 > 3 28 O 0.88006455346205 0.60876126447220 0.15240915342294 15.999 > 4 29 O 0.89123873552780 0.84759084657706 0.38006455346204 15.999 > 5 30 O 0.89123873552780 0.15240915342294 0.11993544653796 15.999 > 6 31 O 0.61993544653795 0.39123873552780 0.65240915342294 15.999 > 7 32 O 0.10876126447220 0.65240915342294 0.38006455346204 15.999 > 8 33 O 0.61993544653795 0.60876126447220 0.84759084657706 15.999 > 9 34 O 0.10876126447220 0.34759084657706 0.11993544653796 15.999 > 10 35 O 0.88006455346205 0.39123873552780 0.34759084657706 15.999 > 11 36 O 0.65240915342294 0.61993544653795 0.39123873552780 15.999 > 12 37 O 0.65240915342294 0.11993544653796 0.60876126447220 15.999 > 13 38 O 0.84759084657706 0.11993544653796 0.39123873552780 15.999 > 14 39 O 0.65240915342294 0.88006455346205 0.89123873552780 15.999 > 15 40 O 0.61993544653795 0.89123873552780 0.34759084657706 15.999 > 16 41 O 0.84759084657706 0.88006455346205 0.10876126447220 15.999 > 17 42 O 0.61993544653795 0.10876126447220 0.15240915342294 15.999 > 18 43 O 0.39123873552780 0.15240915342294 0.38006455346204 15.999 > 19 44 O 0.88006455346205 0.89123873552780 0.65240915342294 15.999 > 20 45 O 0.39123873552780 0.84759084657706 0.11993544653796 15.999 > 21 46 O 0.88006455346205 0.10876126447220 0.84759084657706 15.999 > 22 47 O 0.60876126447220 0.34759084657706 0.38006455346204 15.999 > 23 48 O 0.60876126447220 0.65240915342294 0.11993544653796 15.999 > 24 49 Lu 0.50000000000000 0.25000000000000 0.53370958757264 174.967 > 49 50 Lu 0.96629041242736 0.50000000000000 0.75000000000000 174.967 > 50 51 Lu 0.75000000000000 0.03370958757264 0.00000000000000 174.967 > 51 52 Lu 0.03370958757264 0.00000000000000 0.75000000000000 174.967 > 52 53 Lu 0.25000000000000 0.46629041242736 0.00000000000000 174.967 > 53 54 Lu 0.00000000000000 0.25000000000000 0.46629041242736 174.967 > 54 55 Lu 0.00000000000000 0.25000000000000 0.96629041242736 174.967 > 55 56 Lu 0.53370958757264 0.00000000000000 0.75000000000000 174.967 > 56 57 Lu 0.75000000000000 0.46629041242736 0.50000000000000 174.967 > 57 58 Lu 0.46629041242736 0.50000000000000 0.75000000000000 174.967 > 58 59 Lu 0.25000000000000 0.03370958757264 0.50000000000000 174.967 > 59 60 Lu 0.50000000000000 0.25000000000000 0.03370958757264 174.967 > 60 61 Lu 0.75000000000000 0.25000000000000 0.75000000000000 174.967 > 61 62 Lu 0.25000000000000 0.25000000000000 0.25000000000000 174.967 > 62 63 Lu 0.25000000000000 0.75000000000000 0.75000000000000 174.967 > 63 64 Lu 0.25000000000000 0.25000000000000 0.75000000000000 174.967 > 64 65 Lu 0.00000000000000 0.75000000000000 0.03370958757264 174.967 > 49 66 Lu 0.46629041242736 0.00000000000000 0.25000000000000 174.967 > 50 67 Lu 0.25000000000000 0.53370958757264 0.50000000000000 174.967 > 51 68 Lu 0.53370958757264 0.50000000000000 0.25000000000000 174.967 > 52 69 Lu 0.75000000000000 0.96629041242736 0.50000000000000 174.967 > 53 70 Lu 0.50000000000000 0.75000000000000 0.96629041242736 174.967 > 54 71 Lu 0.50000000000000 0.75000000000000 0.46629041242736 174.967 > 55 72 Lu 0.03370958757264 0.50000000000000 0.25000000000000 174.967 > 56 73 Lu 0.25000000000000 0.96629041242736 0.00000000000000 174.967 > 57 74 Lu 0.96629041242736 0.00000000000000 0.25000000000000 174.967 > 58 75 Lu 0.75000000000000 0.53370958757264 0.00000000000000 174.967 > 59 76 Lu 0.00000000000000 0.75000000000000 0.53370958757264 174.967 > 60 77 Lu 0.25000000000000 0.75000000000000 0.25000000000000 174.967 > 61 78 Lu 0.75000000000000 0.75000000000000 0.75000000000000 174.967 > 62 79 Lu 0.75000000000000 0.25000000000000 0.25000000000000 174.967 > 63 80 Lu 0.75000000000000 0.75000000000000 0.25000000000000 174.967 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 0.0000000 0.0000000 0.0000000 3.9784597 -------------------------- Born effective charges -------------------------- 1 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 2 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 3 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 4 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 5 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 6 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 7 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 8 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 9 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 10 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 11 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 12 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 13 O -2.3061542 0.2123265 0.0249091 0.1506793 -2.6451070 -0.1475761 0.0737718 -0.2760422 -2.2404119 14 O -2.3061542 -0.2123265 0.0249091 -0.1506793 -2.6451070 0.1475761 0.0737718 0.2760422 -2.2404119 15 O -2.3061542 -0.2123265 -0.0249091 -0.1506793 -2.6451070 -0.1475761 -0.0737718 -0.2760422 -2.2404119 16 O -2.6451070 0.1475761 -0.1506793 0.2760422 -2.2404119 0.0737718 -0.2123265 0.0249091 -2.3061542 17 O -2.3061542 0.2123265 -0.0249091 0.1506793 -2.6451070 0.1475761 -0.0737718 0.2760422 -2.2404119 18 O -2.6451070 -0.1475761 0.1506793 -0.2760422 -2.2404119 0.0737718 0.2123265 0.0249091 -2.3061542 19 O -2.2404119 -0.0737718 -0.2760422 -0.0249091 -2.3061542 -0.2123265 -0.1475761 -0.1506793 -2.6451070 20 O -2.6451070 -0.1475761 -0.1506793 -0.2760422 -2.2404119 -0.0737718 -0.2123265 -0.0249091 -2.3061542 21 O -2.2404119 0.0737718 0.2760422 0.0249091 -2.3061542 -0.2123265 0.1475761 -0.1506793 -2.6451070 22 O -2.6451070 0.1475761 0.1506793 0.2760422 -2.2404119 -0.0737718 0.2123265 -0.0249091 -2.3061542 23 O -2.2404119 -0.0737718 0.2760422 -0.0249091 -2.3061542 0.2123265 0.1475761 0.1506793 -2.6451070 24 O -2.2404119 0.0737718 -0.2760422 0.0249091 -2.3061542 0.2123265 -0.1475761 0.1506793 -2.6451070 25 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 26 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 27 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 28 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 29 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 30 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 31 Lu 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 32 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 33 Lu 3.4416702 0.0000000 0.3562247 0.0000000 3.3901532 0.0000000 0.4062442 0.0000000 3.8255204 34 Lu 3.3901532 0.0000000 0.0000000 0.0000000 3.8255204 0.4062442 0.0000000 0.3562247 3.4416702 35 Lu 3.4416702 0.0000000 -0.3562247 0.0000000 3.3901532 0.0000000 -0.4062442 0.0000000 3.8255204 36 Lu 3.8255204 -0.4062442 0.0000000 -0.3562247 3.4416702 0.0000000 0.0000000 0.0000000 3.3901532 37 Lu 3.7260025 0.4268813 0.4739003 0.4739003 3.7260025 -0.4268813 0.4268813 -0.4739003 3.7260025 38 Lu 3.7260025 -0.4268813 -0.4739003 -0.4739003 3.7260025 -0.4268813 -0.4268813 -0.4739003 3.7260025 39 Lu 3.7260025 -0.4268813 0.4739003 -0.4739003 3.7260025 0.4268813 0.4268813 0.4739003 3.7260025 40 Lu 3.7260025 0.4268813 -0.4739003 0.4739003 3.7260025 0.4268813 -0.4268813 0.4739003 3.7260025 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 24 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 2.508 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 9.703 ( 0.000 0.000 0.000) 0.000 9.843 ( 0.000 0.000 0.000) 0.000 9.843 ( 0.000 0.000 0.000) 0.000 9.843 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.237 ( 0.000 0.000 0.000) 0.000 10.237 ( 0.000 0.000 0.000) 0.000 10.237 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.552 ( 0.000 0.000 0.000) 0.000 10.552 ( 0.000 0.000 0.000) 0.000 11.108 ( 0.000 0.000 0.000) 0.000 11.108 ( 0.000 0.000 0.000) 0.000 11.108 ( 0.000 0.000 0.000) 0.000 11.122 ( 0.000 0.000 0.000) 0.000 11.122 ( 0.000 0.000 0.000) 0.000 11.122 ( 0.000 0.000 0.000) 0.000 11.255 ( 0.000 0.000 0.000) 0.000 11.255 ( 0.000 0.000 0.000) 0.000 11.376 ( 0.000 0.000 0.000) 0.000 11.376 ( 0.000 0.000 0.000) 0.000 11.376 ( 0.000 0.000 0.000) 0.000 11.425 ( 0.000 0.000 0.000) 0.000 11.988 ( 0.000 0.000 0.000) 0.000 11.988 ( 0.000 0.000 0.000) 0.000 11.988 ( 0.000 0.000 0.000) 0.000 12.230 ( 0.000 0.000 0.000) 0.000 12.230 ( 0.000 0.000 0.000) 0.000 12.259 ( 0.000 0.000 0.000) 0.000 12.259 ( 0.000 0.000 0.000) 0.000 12.653 ( 0.000 0.000 0.000) 0.000 12.653 ( 0.000 0.000 0.000) 0.000 12.653 ( 0.000 0.000 0.000) 0.000 12.965 ( 0.000 0.000 0.000) 0.000 12.965 ( 0.000 0.000 0.000) 0.000 12.965 ( 0.000 0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 13.718 ( 0.000 0.000 0.000) 0.000 13.906 ( 0.000 0.000 0.000) 0.000 14.588 ( 0.000 0.000 0.000) 0.000 14.588 ( 0.000 0.000 0.000) 0.000 14.588 ( 0.000 0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 15.470 ( 0.000 0.000 0.000) 0.000 15.470 ( 0.000 0.000 0.000) 0.000 15.470 ( 0.000 0.000 0.000) 0.000 15.920 ( 0.000 0.000 0.000) 0.000 16.428 ( 0.000 0.000 0.000) 0.000 16.428 ( 0.000 0.000 0.000) 0.000 16.428 ( 0.000 0.000 0.000) 0.000 17.251 ( 0.000 0.000 0.000) 0.000 17.251 ( 0.000 0.000 0.000) 0.000 17.251 ( 0.000 0.000 0.000) 0.000 17.740 ( 0.000 0.000 0.000) 0.000 17.903 ( 0.000 0.000 0.000) 0.000 17.903 ( 0.000 0.000 0.000) 0.000 18.184 ( 0.000 0.000 0.000) 0.000 18.184 ( 0.000 0.000 0.000) 0.000 18.503 ( 0.000 0.000 0.000) 0.000 18.503 ( 0.000 0.000 0.000) 0.000 18.503 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 20.914 20.437) 29.242 0.630 ( -0.000 21.532 22.006) 30.788 1.004 ( 0.000 35.443 35.420) 50.107 2.494 ( 0.000 -1.991 -2.008) 2.828 2.657 ( -0.000 -5.762 -2.846) 6.426 2.674 ( 0.000 -0.957 -3.489) 3.617 2.715 ( 0.000 0.488 -0.389) 0.624 2.867 ( -0.000 0.288 1.614) 1.639 2.888 ( 0.000 -0.901 -2.128) 2.311 2.967 ( 0.000 -0.676 -0.803) 1.050 3.051 ( -0.000 0.774 2.293) 2.421 3.110 ( 0.000 4.956 3.126) 5.859 3.115 ( -0.000 -2.604 4.080) 4.840 3.128 ( 0.000 6.894 -0.377) 6.904 3.171 ( -0.000 4.924 6.343) 8.030 3.298 ( -0.000 -11.402 -6.586) 13.167 3.335 ( 0.000 -3.352 -11.309) 11.795 3.389 ( -0.000 -5.713 -2.879) 6.397 3.578 ( -0.000 -4.195 -3.143) 5.242 3.752 ( -0.000 -2.731 -2.397) 3.634 3.774 ( 0.000 -1.735 -4.937) 5.233 3.830 ( -0.000 0.613 1.384) 1.513 3.912 ( 0.000 -4.374 -5.511) 7.036 3.978 ( -0.000 -5.673 3.777) 6.815 4.016 ( 0.000 -0.026 -1.619) 1.619 4.026 ( 0.000 -1.862 -3.690) 4.133 4.113 ( 0.000 0.691 -1.742) 1.874 4.153 ( 0.000 3.990 0.470) 4.018 4.269 ( 0.000 -3.282 -4.439) 5.521 4.399 ( -0.000 -1.798 3.312) 3.769 4.411 ( -0.000 -6.422 6.689) 9.273 4.435 ( 0.000 6.669 -7.731) 10.210 4.593 ( 0.000 9.798 9.537) 13.673 5.068 ( -0.000 -13.896 -12.848) 18.925 5.197 ( 0.000 -1.763 -5.891) 6.149 5.268 ( -0.000 -6.150 -0.249) 6.155 5.290 ( 0.000 1.065 -3.628) 3.781 5.413 ( -0.000 -1.797 4.823) 5.147 5.442 ( 0.000 2.497 -2.552) 3.571 5.449 ( -0.000 -3.725 5.961) 7.029 5.499 ( 0.000 8.953 -3.657) 9.671 5.574 ( -0.000 4.179 4.505) 6.145 5.640 ( -0.000 4.744 9.649) 10.753 5.687 ( 0.000 9.534 8.296) 12.638 5.701 ( 0.000 8.498 7.764) 11.510 6.556 ( -0.000 -5.755 -3.137) 6.555 6.560 ( 0.000 -2.575 -5.703) 6.257 6.578 ( -0.000 -3.172 -2.666) 4.144 8.865 ( -0.000 -1.735 -1.250) 2.138 8.959 ( 0.000 5.193 3.864) 6.473 9.503 ( -0.000 -4.562 -0.986) 4.668 9.714 ( -0.000 0.752 0.771) 1.077 9.757 ( 0.000 -3.435 -6.202) 7.090 9.803 ( 0.000 -1.961 -2.646) 3.294 9.888 ( -0.000 -4.561 -2.856) 5.381 9.944 ( 0.000 -1.057 -6.804) 6.886 10.044 ( 0.000 2.577 -0.568) 2.639 10.073 ( -0.000 -5.050 -0.723) 5.102 10.105 ( -0.000 -7.730 -5.181) 9.306 10.252 ( -0.000 -5.990 10.922) 12.457 10.277 ( 0.000 8.762 -5.283) 10.232 10.337 ( -0.000 2.089 3.688) 4.239 10.342 ( 0.000 4.722 0.589) 4.758 10.444 ( -0.000 -7.389 -3.503) 8.177 10.579 ( 0.000 1.615 0.591) 1.720 10.787 ( 0.000 2.149 -1.325) 2.525 10.979 ( 0.000 -1.112 -8.682) 8.753 11.001 ( -0.000 -7.575 1.521) 7.726 11.123 ( 0.000 3.561 -1.189) 3.754 11.148 ( -0.000 1.933 3.350) 3.868 11.222 ( 0.000 -0.443 -2.590) 2.628 11.246 ( -0.000 -6.044 8.712) 10.603 11.264 ( 0.000 8.668 -0.063) 8.668 11.393 ( 0.000 10.461 6.090) 12.105 11.410 ( -0.000 -0.115 6.127) 6.128 11.459 ( 0.000 7.902 5.345) 9.540 11.526 ( 0.000 5.742 5.553) 7.988 11.893 ( 0.000 -5.868 -6.457) 8.725 11.948 ( -0.000 -2.777 -1.255) 3.047 11.967 ( 0.000 -0.976 -1.901) 2.137 12.214 ( -0.000 -2.893 -2.771) 4.006 12.246 ( 0.000 -1.041 -1.282) 1.651 12.251 ( -0.000 0.962 1.643) 1.904 12.283 ( 0.000 3.688 3.261) 4.923 12.656 ( -0.000 -1.780 1.159) 2.124 12.657 ( 0.000 1.798 -1.204) 2.164 12.702 ( -0.000 2.842 3.031) 4.155 12.894 ( 0.000 -2.200 -4.585) 5.085 12.920 ( -0.000 -4.120 0.032) 4.120 12.925 ( 0.000 -1.024 -2.930) 3.103 13.457 ( -0.000 -3.365 -3.353) 4.751 13.467 ( 0.000 -10.993 -11.511) 15.917 13.716 ( -0.000 -0.136 0.327) 0.355 13.785 ( -0.000 3.651 3.994) 5.411 14.106 ( 0.000 7.899 7.609) 10.968 14.480 ( -0.000 -0.157 0.698) 0.715 14.595 ( 0.000 2.954 -1.807) 3.463 14.628 ( -0.000 0.871 4.703) 4.783 14.935 ( -0.000 -3.575 1.079) 3.734 14.942 ( 0.000 1.651 -2.957) 3.386 14.997 ( 0.000 3.097 3.081) 4.368 15.414 ( -0.000 -3.821 -2.122) 4.371 15.442 ( 0.000 0.072 -4.189) 4.189 15.460 ( -0.000 -2.035 0.573) 2.114 15.877 ( 0.000 -1.456 -1.705) 2.242 16.247 ( -0.000 -2.229 -1.864) 2.906 16.411 ( -0.000 -5.236 3.708) 6.415 16.445 ( 0.000 6.567 -4.397) 7.903 16.583 ( -0.000 8.434 10.305) 13.316 17.261 ( -0.000 0.402 1.106) 1.176 17.307 ( 0.000 4.013 3.218) 5.144 17.728 ( 0.000 -0.914 -0.925) 1.301 17.895 ( 0.000 0.073 -1.098) 1.101 17.917 ( -0.000 0.171 1.524) 1.534 18.132 ( -0.000 -3.418 -3.305) 4.755 18.160 ( 0.000 -1.555 -1.725) 2.323 18.471 ( -0.000 -3.173 -0.449) 3.205 18.495 ( 0.000 1.263 -2.517) 2.816 18.536 ( -0.000 1.768 2.299) 2.900 18.630 ( -0.000 0.972 1.463) 1.757 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 20.853 20.237) 29.058 1.198 ( -0.000 18.437 18.977) 26.458 1.957 ( 0.000 32.009 31.962) 45.234 2.340 ( -0.000 -8.826 -8.627) 12.341 2.551 ( -0.000 -3.956 -1.504) 4.232 2.611 ( 0.000 -1.254 -3.023) 3.273 2.716 ( -0.000 -3.056 -2.522) 3.962 2.764 ( 0.000 -9.338 -10.939) 14.383 2.863 ( 0.000 0.650 -1.551) 1.681 2.930 ( -0.000 -1.092 2.540) 2.765 2.995 ( 0.000 -6.331 -9.310) 11.259 3.035 ( 0.000 -0.713 -1.488) 1.650 3.175 ( -0.000 -1.228 2.826) 3.081 3.192 ( 0.000 0.991 -0.564) 1.140 3.223 ( 0.000 4.857 -2.449) 5.440 3.253 ( -0.000 -2.496 7.231) 7.650 3.348 ( -0.000 4.632 7.929) 9.183 3.384 ( 0.000 9.648 1.867) 9.827 3.397 ( -0.000 -9.300 -6.564) 11.383 3.606 ( -0.000 -4.989 -4.835) 6.947 3.687 ( 0.000 -1.302 -3.339) 3.583 3.819 ( 0.000 -1.242 -2.484) 2.777 3.866 ( 0.000 0.460 -0.068) 0.465 3.932 ( -0.000 -10.682 4.755) 11.693 3.963 ( 0.000 -0.450 -3.660) 3.688 3.971 ( -0.000 -3.286 -1.580) 3.646 4.049 ( 0.000 2.536 -8.933) 9.286 4.198 ( 0.000 2.620 -1.463) 3.001 4.265 ( 0.000 7.664 -5.353) 9.348 4.341 ( -0.000 -14.220 1.237) 14.274 4.407 ( -0.000 -6.533 6.642) 9.316 4.454 ( 0.000 8.750 -0.359) 8.758 4.644 ( -0.000 -14.888 -13.715) 20.242 4.851 ( 0.000 9.301 6.581) 11.394 5.080 ( 0.000 0.580 -9.978) 9.995 5.210 ( -0.000 -8.932 6.247) 10.900 5.263 ( 0.000 -0.463 -1.014) 1.115 5.370 ( 0.000 -1.908 -5.958) 6.256 5.510 ( -0.000 2.061 7.034) 7.330 5.549 ( -0.000 4.509 6.569) 7.968 5.608 ( 0.000 11.325 -1.399) 11.411 5.697 ( -0.000 1.598 6.424) 6.620 5.838 ( -0.000 6.524 6.711) 9.360 5.904 ( -0.000 5.522 6.300) 8.378 5.929 ( 0.000 7.811 7.532) 10.851 6.384 ( -0.000 -10.002 -5.059) 11.209 6.403 ( 0.000 -3.567 -9.884) 10.508 6.461 ( -0.000 -5.976 -4.687) 7.595 8.846 ( 0.000 1.121 0.267) 1.152 9.124 ( 0.000 9.436 4.120) 10.296 9.345 ( -0.000 -14.322 -1.637) 14.416 9.662 ( 0.000 1.363 -4.928) 5.113 9.704 ( -0.000 -3.556 -2.803) 4.528 9.737 ( 0.000 -2.743 -4.540) 5.304 9.803 ( 0.000 -1.137 -4.378) 4.523 9.859 ( 0.000 1.492 0.200) 1.505 9.913 ( 0.000 -2.094 -6.102) 6.451 9.940 ( -0.000 -4.621 -3.742) 5.946 10.095 ( -0.000 -3.340 6.055) 6.915 10.213 ( 0.000 -4.455 -5.709) 7.242 10.355 ( -0.000 -5.004 13.398) 14.302 10.385 ( 0.000 4.690 -6.984) 8.412 10.425 ( -0.000 3.182 3.745) 4.915 10.479 ( -0.000 5.398 6.697) 8.602 10.601 ( -0.000 -0.544 4.079) 4.115 10.793 ( 0.000 9.306 -9.340) 13.185 10.811 ( 0.000 -6.945 -8.494) 10.972 10.981 ( -0.000 -2.906 6.019) 6.684 11.087 ( 0.000 0.311 -9.520) 9.525 11.155 ( 0.000 1.232 -1.501) 1.942 11.227 ( -0.000 0.613 2.661) 2.731 11.306 ( -0.000 -0.250 3.408) 3.417 11.355 ( -0.000 0.728 5.781) 5.827 11.540 ( -0.000 4.877 6.197) 7.886 11.548 ( -0.000 -5.971 -1.816) 6.241 11.645 ( 0.000 7.799 4.225) 8.870 11.676 ( 0.000 5.623 3.527) 6.638 11.784 ( 0.000 3.694 3.598) 5.157 11.918 ( 0.000 -0.527 -2.941) 2.988 11.929 ( -0.000 -1.251 3.929) 4.124 12.115 ( 0.000 -3.162 -4.877) 5.813 12.191 ( 0.000 -1.227 -2.938) 3.184 12.280 ( -0.000 -0.251 0.546) 0.601 12.403 ( -0.000 4.418 4.907) 6.603 12.626 ( -0.000 -4.153 1.326) 4.359 12.667 ( 0.000 2.639 -1.901) 3.253 12.733 ( 0.000 -5.405 -9.819) 11.209 12.793 ( -0.000 1.382 4.693) 4.892 12.883 ( 0.000 0.685 -2.529) 2.620 12.896 ( -0.000 -1.517 1.889) 2.423 13.178 ( 0.000 -8.086 -9.449) 12.437 13.330 ( -0.000 -5.609 -5.271) 7.697 13.738 ( 0.000 1.805 1.495) 2.344 13.873 ( -0.000 0.344 3.295) 3.313 14.278 ( 0.000 5.781 3.719) 6.874 14.481 ( -0.000 -1.846 1.130) 2.164 14.624 ( 0.000 6.051 -2.822) 6.677 14.725 ( -0.000 0.813 6.237) 6.290 14.888 ( -0.000 -6.021 2.177) 6.402 14.923 ( 0.000 2.932 -4.165) 5.094 15.109 ( 0.000 4.675 4.263) 6.327 15.320 ( -0.000 -5.403 -1.024) 5.499 15.369 ( 0.000 1.053 -6.523) 6.607 15.420 ( -0.000 -3.936 -0.422) 3.959 15.873 ( 0.000 2.234 0.378) 2.266 16.169 ( -0.000 -4.480 -2.390) 5.078 16.410 ( -0.000 -7.710 9.416) 12.170 16.477 ( 0.000 11.121 -9.124) 14.385 16.876 ( -0.000 9.177 12.457) 15.473 17.289 ( 0.000 1.001 0.974) 1.397 17.424 ( 0.000 4.708 3.904) 6.116 17.685 ( 0.000 -2.104 -2.328) 3.139 17.883 ( 0.000 0.970 -1.425) 1.724 17.943 ( -0.000 -0.845 2.705) 2.834 18.023 ( -0.000 -4.224 -3.775) 5.665 18.099 ( 0.000 -1.983 -3.195) 3.760 18.420 ( -0.000 -4.022 0.817) 4.104 18.465 ( 0.000 1.586 -4.583) 4.849 18.598 ( -0.000 2.111 2.181) 3.035 18.660 ( -0.000 0.103 1.405) 1.409 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.000 14.673 15.395) 21.267 1.718 ( 0.000 20.424 19.066) 27.940 2.048 ( -0.000 -12.275 -11.463) 16.795 2.252 ( -0.000 -17.572 -17.261) 24.631 2.498 ( -0.000 -1.888 0.294) 1.911 2.512 ( 0.000 0.092 -1.914) 1.917 2.783 ( -0.000 2.533 2.582) 3.617 2.812 ( 0.000 12.629 11.906) 17.356 2.826 ( 0.000 -1.381 -2.630) 2.971 2.871 ( 0.000 8.601 4.914) 9.905 2.906 ( -0.000 -5.013 1.166) 5.147 3.004 ( 0.000 1.710 -2.371) 2.923 3.158 ( -0.000 -7.282 -2.943) 7.854 3.175 ( -0.000 -3.314 1.482) 3.630 3.220 ( 0.000 0.742 0.356) 0.823 3.244 ( 0.000 5.953 -6.186) 8.585 3.394 ( -0.000 2.261 11.099) 11.327 3.496 ( -0.000 0.714 7.463) 7.498 3.562 ( 0.000 8.401 5.131) 9.844 3.608 ( 0.000 -0.391 -6.486) 6.498 3.633 ( 0.000 4.712 2.766) 5.464 3.730 ( 0.000 -1.541 -7.805) 7.956 3.811 ( -0.000 -12.232 -10.833) 16.340 3.817 ( -0.000 -12.226 2.328) 12.445 3.896 ( 0.000 4.087 -8.605) 9.526 3.900 ( -0.000 -6.888 3.159) 7.577 3.977 ( -0.000 -6.718 -3.749) 7.693 3.978 ( 0.000 2.865 -6.371) 6.985 4.241 ( -0.000 -9.054 9.634) 13.221 4.255 ( 0.000 11.706 -13.285) 17.707 4.408 ( -0.000 -6.710 6.994) 9.692 4.436 ( 0.000 -0.332 -4.746) 4.757 4.675 ( -0.000 8.932 10.332) 13.658 4.920 ( 0.000 -3.972 -10.487) 11.214 5.028 ( 0.000 7.018 3.119) 7.680 5.151 ( -0.000 -8.883 1.785) 9.060 5.251 ( 0.000 0.381 -0.557) 0.674 5.270 ( 0.000 -0.967 -3.089) 3.237 5.646 ( -0.000 2.830 5.881) 6.526 5.690 ( -0.000 2.143 2.704) 3.450 5.759 ( 0.000 10.486 -0.798) 10.517 5.785 ( -0.000 -0.494 5.355) 5.377 6.005 ( 0.000 6.853 4.163) 8.019 6.014 ( -0.000 1.284 3.401) 3.635 6.072 ( -0.000 -0.675 2.193) 2.295 6.171 ( -0.000 -9.626 -3.806) 10.351 6.233 ( 0.000 2.043 -8.000) 8.256 6.303 ( -0.000 -6.970 -3.617) 7.853 8.922 ( 0.000 6.438 3.128) 7.158 9.104 ( -0.000 -9.874 -5.896) 11.500 9.326 ( -0.000 6.526 7.203) 9.720 9.525 ( 0.000 -7.006 -7.969) 10.611 9.644 ( 0.000 0.225 0.070) 0.235 9.655 ( -0.000 -2.835 0.621) 2.902 9.774 ( 0.000 -1.645 -3.471) 3.841 9.774 ( 0.000 1.147 -5.042) 5.170 9.898 ( -0.000 1.711 3.767) 4.138 9.980 ( 0.000 1.367 -2.999) 3.296 10.156 ( -0.000 -2.404 8.764) 9.088 10.163 ( -0.000 2.282 8.513) 8.814 10.284 ( 0.000 2.288 -10.932) 11.169 10.447 ( -0.000 -10.749 -3.553) 11.321 10.474 ( -0.000 -2.603 2.664) 3.725 10.502 ( 0.000 4.152 -2.239) 4.717 10.696 ( -0.000 -2.837 7.802) 8.302 10.731 ( -0.000 4.673 5.170) 6.969 10.787 ( 0.000 5.652 -2.911) 6.358 10.968 ( 0.000 2.226 -13.425) 13.608 11.058 ( -0.000 2.841 4.405) 5.242 11.135 ( 0.000 1.606 -3.380) 3.742 11.224 ( -0.000 -1.341 -1.068) 1.714 11.256 ( -0.000 -9.325 -0.870) 9.365 11.427 ( 0.000 1.063 -1.277) 1.661 11.427 ( -0.000 -3.446 5.727) 6.684 11.701 ( -0.000 4.744 6.796) 8.288 11.765 ( 0.000 3.271 0.282) 3.283 11.769 ( 0.000 4.220 -0.080) 4.221 11.844 ( -0.000 -3.494 -0.867) 3.600 11.897 ( 0.000 3.298 -2.018) 3.866 11.957 ( -0.000 -8.086 2.111) 8.357 12.092 ( 0.000 7.114 2.981) 7.714 12.229 ( 0.000 7.443 4.769) 8.839 12.231 ( -0.000 -4.861 -2.751) 5.585 12.451 ( 0.000 -4.707 -8.449) 9.672 12.557 ( -0.000 0.267 0.362) 0.450 12.593 ( -0.000 -4.063 1.974) 4.518 12.698 ( 0.000 3.551 1.644) 3.913 12.804 ( -0.000 -4.263 -2.106) 4.755 12.882 ( 0.000 4.688 -3.421) 5.803 12.902 ( -0.000 -2.873 1.667) 3.321 13.054 ( 0.000 2.037 0.946) 2.246 13.172 ( -0.000 -6.191 -4.787) 7.826 13.804 ( 0.000 3.807 1.848) 4.232 13.873 ( -0.000 -3.411 0.142) 3.414 14.385 ( 0.000 4.803 1.332) 4.984 14.453 ( -0.000 -3.677 0.161) 3.680 14.688 ( 0.000 8.197 -2.577) 8.592 14.761 ( -0.000 -6.272 2.855) 6.891 14.871 ( -0.000 -2.571 5.138) 5.745 14.905 ( 0.000 2.927 -4.586) 5.440 15.226 ( 0.000 4.125 3.012) 5.108 15.262 ( -0.000 -4.037 2.693) 4.853 15.302 ( 0.000 2.841 -6.146) 6.771 15.342 ( -0.000 -4.846 -1.533) 5.083 15.946 ( 0.000 5.380 2.072) 5.765 16.061 ( -0.000 -5.966 -2.417) 6.437 16.450 ( -0.000 -9.666 13.080) 16.263 16.486 ( 0.000 11.651 -12.757) 17.277 17.148 ( -0.000 5.970 9.900) 11.561 17.287 ( 0.000 -0.770 -3.094) 3.188 17.529 ( 0.000 3.302 2.971) 4.442 17.610 ( 0.000 -2.766 -3.036) 4.107 17.887 ( 0.000 2.003 -0.705) 2.124 17.929 ( -0.000 -3.136 -1.824) 3.628 17.972 ( -0.000 -1.205 3.886) 4.069 18.026 ( 0.000 -0.738 -4.193) 4.257 18.395 ( -0.000 -3.294 3.298) 4.661 18.419 ( 0.000 2.029 -5.061) 5.453 18.647 ( 0.000 1.716 0.903) 1.939 18.668 ( -0.000 -0.905 0.516) 1.042 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.893 12.262 21.478) 27.891 1.036 ( 12.252 12.859 22.116) 28.365 1.719 ( 17.723 17.710 41.007) 48.055 2.429 ( -4.238 -4.241 -3.510) 6.947 2.530 ( -5.725 -4.647 -6.302) 9.699 2.601 ( -5.313 -6.045 -1.064) 8.118 2.760 ( 4.319 3.624 -0.694) 5.680 2.840 ( 0.567 -0.158 -4.801) 4.837 2.873 ( -6.049 -7.122 -8.403) 12.567 2.894 ( -4.422 -2.142 -1.352) 5.096 3.039 ( 1.513 0.349 -4.598) 4.853 3.083 ( -2.325 -2.677 -3.912) 5.280 3.142 ( 4.382 6.824 -1.851) 8.318 3.191 ( 1.587 2.415 -2.943) 4.124 3.211 ( 2.456 -1.147 2.338) 3.580 3.264 ( -5.121 -0.840 -1.700) 5.461 3.287 ( 0.625 -0.183 7.842) 7.869 3.331 ( 1.993 -0.306 12.175) 12.341 3.509 ( 0.825 2.430 -9.081) 9.436 3.689 ( 1.774 -1.976 -5.604) 6.202 3.699 ( -2.368 -1.825 -5.270) 6.059 3.801 ( -1.908 -1.763 -5.244) 5.852 3.863 ( -1.596 2.830 -6.978) 7.697 3.916 ( 0.970 2.988 -2.433) 3.973 3.981 ( -2.647 -2.588 -0.860) 3.801 4.010 ( -1.739 -1.908 0.759) 2.691 4.062 ( 2.175 -3.736 -6.365) 7.694 4.174 ( 0.574 1.853 2.524) 3.183 4.217 ( 5.080 1.329 -4.816) 7.125 4.375 ( -1.149 1.736 1.633) 2.646 4.397 ( -5.523 -3.265 4.116) 7.623 4.624 ( -5.567 2.979 7.930) 10.137 4.646 ( 1.180 -8.644 7.625) 11.587 4.914 ( -13.989 4.711 -13.644) 20.101 4.941 ( 6.438 -15.453 -10.970) 20.015 5.164 ( -9.898 -6.188 1.826) 11.815 5.327 ( 3.973 5.069 -2.878) 7.054 5.408 ( 5.790 5.261 -3.728) 8.666 5.468 ( 1.491 1.567 0.648) 2.258 5.531 ( 2.569 3.928 4.453) 6.470 5.607 ( 2.204 -1.879 6.474) 7.092 5.682 ( 1.981 1.430 9.213) 9.531 5.743 ( 1.911 4.709 7.055) 8.695 5.859 ( 5.054 4.074 7.648) 10.031 5.877 ( 4.831 5.368 9.580) 11.998 6.422 ( -2.510 -1.943 -10.942) 11.393 6.476 ( -2.665 -5.059 -5.841) 8.174 6.490 ( -4.735 -2.930 -4.454) 7.130 8.903 ( 4.645 4.843 -3.063) 7.377 8.985 ( 7.592 5.779 -0.845) 9.579 9.454 ( -7.604 -0.856 -0.716) 7.685 9.656 ( -1.187 -6.905 -6.580) 9.612 9.712 ( -3.048 -0.634 -1.895) 3.644 9.758 ( 3.007 0.375 0.296) 3.045 9.868 ( 0.752 3.623 -4.759) 6.028 9.882 ( 2.192 -5.269 -7.183) 9.174 9.948 ( 1.380 -0.568 -6.664) 6.829 9.973 ( -3.972 -3.129 -6.650) 8.354 10.065 ( -3.871 3.466 0.239) 5.201 10.189 ( -0.066 -0.988 1.653) 1.927 10.329 ( -0.216 -1.241 0.424) 1.329 10.361 ( 0.103 7.610 -8.390) 11.328 10.417 ( 0.997 -0.201 7.130) 7.202 10.502 ( 6.028 4.914 6.355) 10.044 10.548 ( -3.930 -3.249 2.163) 5.539 10.791 ( -0.721 -6.937 2.094) 7.282 10.891 ( 4.395 -0.348 -6.480) 7.838 10.984 ( -3.278 5.023 -6.875) 9.124 11.080 ( 2.263 -3.643 2.580) 5.005 11.140 ( -1.352 -2.343 -4.180) 4.979 11.246 ( 0.871 1.997 0.459) 2.226 11.286 ( 3.064 4.122 3.696) 6.327 11.377 ( -2.236 3.872 2.956) 5.360 11.422 ( 0.072 -2.218 9.170) 9.435 11.573 ( 4.750 2.817 4.292) 6.994 11.631 ( 1.740 1.322 9.176) 9.433 11.645 ( 1.920 4.387 11.432) 12.395 11.753 ( -4.416 -6.428 -5.428) 9.502 11.910 ( -0.938 0.322 -2.764) 2.936 11.942 ( -0.642 -0.625 0.207) 0.920 12.150 ( -1.950 -2.402 -3.857) 4.945 12.189 ( -3.731 -4.331 -2.011) 6.060 12.288 ( 3.172 3.564 0.106) 4.772 12.374 ( 0.476 0.653 7.731) 7.773 12.623 ( -0.999 0.419 -2.857) 3.055 12.688 ( 1.358 -0.339 0.260) 1.424 12.743 ( -0.312 0.492 2.075) 2.155 12.834 ( 4.304 -1.832 -4.546) 6.523 12.858 ( -3.748 1.196 -4.015) 5.621 12.902 ( -1.416 -0.694 -0.507) 1.656 13.227 ( -10.240 -10.923 -7.571) 16.778 13.376 ( -3.277 -3.229 -5.018) 6.807 13.770 ( 4.736 3.492 -1.764) 6.143 13.813 ( 3.111 5.612 -0.733) 6.458 14.242 ( -0.568 -1.397 10.157) 10.268 14.469 ( -3.500 -2.459 1.163) 4.433 14.630 ( 5.699 0.924 0.231) 5.778 14.696 ( -0.604 2.913 5.780) 6.501 14.889 ( 0.900 2.691 -5.188) 5.913 14.960 ( -0.488 -1.857 1.862) 2.674 15.063 ( 1.750 1.574 5.316) 5.814 15.339 ( -1.894 -0.324 -5.663) 5.980 15.395 ( 0.754 -2.641 -3.441) 4.403 15.437 ( -3.432 -1.460 -0.200) 3.735 15.868 ( 1.898 1.099 -0.231) 2.206 16.201 ( -0.988 -0.046 -4.000) 4.120 16.352 ( -0.005 3.022 -6.151) 6.854 16.516 ( -1.875 -6.786 10.452) 12.602 16.790 ( 5.900 7.703 11.853) 15.318 17.316 ( -0.471 0.410 3.835) 3.885 17.355 ( 0.942 -0.237 5.388) 5.475 17.701 ( -0.821 -0.897 -2.329) 2.627 17.897 ( 2.664 0.335 -2.062) 3.386 17.925 ( -0.343 2.450 0.523) 2.528 18.052 ( -0.889 -0.702 -6.463) 6.561 18.119 ( -2.725 -3.187 -1.089) 4.332 18.422 ( -1.225 0.216 -3.420) 3.640 18.500 ( 1.815 -0.902 -0.895) 2.215 18.569 ( -0.913 -0.254 3.528) 3.653 18.650 ( -0.269 0.351 1.491) 1.556 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 5.809 15.170 19.512) 25.389 1.516 ( 6.522 12.974 19.825) 24.574 2.233 ( 0.637 -12.373 -6.886) 14.175 2.410 ( -7.271 2.822 1.937) 8.036 2.428 ( -1.567 -7.464 1.327) 7.741 2.542 ( -5.125 -5.467 -2.831) 8.010 2.611 ( -2.099 3.954 8.685) 9.771 2.674 ( -6.316 0.098 -1.758) 6.557 2.711 ( -7.792 -3.013 -5.558) 10.034 2.891 ( 4.261 4.583 0.026) 6.258 3.013 ( 4.973 2.807 -2.035) 6.062 3.045 ( 4.545 -0.217 -1.431) 4.770 3.166 ( 2.040 2.291 -3.481) 4.639 3.219 ( 3.811 4.341 0.054) 5.777 3.247 ( 5.339 -1.361 1.600) 5.737 3.335 ( 4.690 2.907 -4.316) 7.005 3.394 ( 1.317 0.591 6.321) 6.484 3.418 ( 2.174 4.207 1.655) 5.016 3.501 ( 0.785 -0.422 8.604) 8.650 3.606 ( -0.185 0.105 -6.023) 6.026 3.621 ( 1.717 0.385 3.202) 3.654 3.725 ( -2.676 -1.869 -2.996) 4.431 3.796 ( -0.518 4.807 -9.852) 10.975 3.881 ( -4.992 -4.801 -1.439) 7.074 3.912 ( 2.640 5.317 -9.746) 11.412 3.981 ( 1.826 4.397 -4.440) 6.510 3.999 ( -2.786 -9.207 6.102) 11.391 4.126 ( 3.793 6.049 -14.999) 16.612 4.176 ( 7.651 -10.147 -4.945) 13.637 4.378 ( 2.313 -12.813 3.570) 13.501 4.436 ( -6.054 -6.166 2.020) 8.874 4.532 ( -4.338 5.038 10.735) 12.627 4.655 ( 5.043 -14.356 3.225) 15.554 4.743 ( -16.338 7.681 -7.331) 19.485 4.882 ( -10.466 0.959 0.402) 10.518 5.091 ( -12.314 -7.962 1.714) 14.764 5.363 ( 6.884 2.055 -2.334) 7.554 5.380 ( 10.204 2.067 -2.874) 10.800 5.584 ( 0.709 10.313 1.202) 10.407 5.648 ( 3.062 4.622 4.144) 6.922 5.670 ( 1.303 -0.958 5.922) 6.139 5.814 ( 2.752 -0.289 7.835) 8.309 5.920 ( 0.278 6.948 5.422) 8.817 5.975 ( 0.316 1.541 2.496) 2.950 6.072 ( 3.301 3.888 7.512) 9.080 6.220 ( -1.692 -1.365 -13.059) 13.238 6.291 ( -1.788 -7.809 -6.885) 10.563 6.370 ( -2.687 -4.702 -4.192) 6.848 8.914 ( 9.218 4.355 -1.255) 10.272 9.118 ( 3.933 12.519 -3.314) 13.534 9.359 ( -0.906 -11.476 0.611) 11.528 9.568 ( -3.728 4.865 -4.185) 7.422 9.632 ( 1.729 -2.835 -9.843) 10.388 9.683 ( -0.025 -1.357 -0.824) 1.587 9.757 ( 0.885 -0.899 -9.049) 9.137 9.796 ( 2.216 -0.048 -7.475) 7.796 9.885 ( 2.284 3.451 1.929) 4.566 9.966 ( 7.685 6.903 -0.912) 10.371 10.136 ( -1.858 3.554 -1.434) 4.259 10.195 ( 2.930 0.139 2.403) 3.792 10.299 ( 3.441 -1.174 -4.671) 5.919 10.395 ( -5.518 4.213 -0.745) 6.982 10.498 ( -8.722 2.656 -1.155) 9.190 10.519 ( 2.110 -2.885 1.938) 4.066 10.614 ( 1.292 -1.578 2.071) 2.907 10.753 ( 1.258 1.064 1.795) 2.437 10.798 ( 4.524 -1.114 -4.313) 6.349 10.927 ( 5.180 4.934 -3.802) 8.101 11.092 ( 1.454 -3.657 4.173) 5.736 11.101 ( -3.243 -1.057 1.237) 3.629 11.242 ( -3.558 -3.619 1.428) 5.273 11.389 ( 2.079 -4.756 5.330) 7.440 11.430 ( 0.341 2.663 1.023) 2.873 11.461 ( -4.746 -7.119 -4.259) 9.557 11.574 ( -6.730 3.829 3.561) 8.523 11.713 ( 0.041 1.596 4.157) 4.453 11.744 ( 2.293 0.777 4.525) 5.132 11.827 ( -3.608 1.463 2.166) 4.455 11.889 ( -0.172 -1.337 -3.318) 3.581 12.006 ( 1.354 5.375 7.159) 9.054 12.065 ( -1.073 -5.179 -1.326) 5.453 12.124 ( -3.063 -0.501 3.422) 4.620 12.328 ( 5.206 0.402 0.467) 5.242 12.469 ( -0.419 -0.494 1.937) 2.042 12.585 ( -2.671 -0.168 -2.459) 3.634 12.659 ( 2.094 -1.206 -2.991) 3.845 12.677 ( 1.875 -3.553 -1.202) 4.193 12.807 ( -2.528 0.298 -1.899) 3.176 12.835 ( -1.234 0.678 -5.387) 5.568 12.907 ( -0.735 0.072 5.254) 5.306 13.041 ( -6.360 -6.137 0.361) 8.845 13.242 ( -2.656 -5.575 -4.825) 7.837 13.781 ( 5.286 4.404 -2.647) 7.372 13.877 ( 1.321 4.611 -2.859) 5.584 14.332 ( -3.960 -2.863 7.478) 8.933 14.444 ( -7.097 -3.911 1.872) 8.316 14.659 ( 6.412 3.046 0.026) 7.099 14.809 ( -0.429 0.431 5.052) 5.089 14.870 ( 1.416 3.663 -3.579) 5.314 14.941 ( 1.556 -4.600 2.566) 5.492 15.173 ( 1.043 3.795 4.211) 5.764 15.262 ( -0.479 2.026 -6.877) 7.185 15.319 ( 0.750 -2.844 -0.859) 3.064 15.393 ( -1.931 -3.573 -0.982) 4.178 15.908 ( 3.253 3.095 1.828) 4.848 16.134 ( 0.542 -2.569 -3.226) 4.159 16.319 ( -2.513 7.424 -9.223) 12.103 16.568 ( -2.530 -9.458 13.372) 16.573 17.072 ( 2.589 7.434 11.803) 14.187 17.336 ( 3.176 -2.723 1.565) 4.467 17.458 ( -2.583 3.649 3.902) 5.934 17.638 ( -0.880 -2.228 -3.129) 3.940 17.876 ( 2.262 1.594 -2.471) 3.710 17.953 ( -0.184 -0.536 -5.422) 5.451 17.970 ( -0.477 1.428 1.479) 2.111 18.047 ( -1.329 -3.434 -2.229) 4.305 18.384 ( -0.006 2.220 -4.502) 5.019 18.463 ( 2.382 -3.117 0.660) 3.978 18.613 ( -2.581 0.625 1.808) 3.213 18.673 ( -1.410 -1.367 2.476) 3.161 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 2.776 -6.714 -6.010) 9.428 1.908 ( 3.427 9.187 12.482) 15.873 2.013 ( 0.038 -14.663 -8.106) 16.755 2.038 ( 1.061 2.294 10.876) 11.166 2.411 ( -8.833 2.005 -2.120) 9.302 2.468 ( -6.313 -1.517 2.087) 6.820 2.600 ( -16.052 1.728 -0.522) 16.153 2.608 ( -15.221 0.172 -0.721) 15.239 2.931 ( 7.122 2.017 -4.697) 8.767 2.972 ( 5.248 2.026 0.915) 5.699 3.070 ( 6.412 2.946 -1.667) 7.251 3.120 ( 5.160 -0.301 -2.813) 5.884 3.153 ( 8.853 -0.517 0.030) 8.868 3.173 ( 3.727 0.430 1.002) 3.883 3.245 ( 7.900 1.421 -3.646) 8.816 3.331 ( 4.953 -0.739 7.817) 9.284 3.493 ( -0.923 -0.065 -5.825) 5.898 3.530 ( 0.056 -1.730 -5.438) 5.707 3.585 ( 0.975 -0.237 4.719) 4.825 3.604 ( 0.033 -0.143 5.300) 5.302 3.622 ( 1.605 -1.867 -1.562) 2.915 3.657 ( 1.606 1.862 0.194) 2.467 3.731 ( 0.402 3.597 -3.646) 5.137 3.789 ( -1.527 3.223 3.366) 4.904 3.818 ( 1.004 -6.340 -2.921) 7.052 3.906 ( 2.568 5.822 -4.921) 8.044 3.962 ( 0.418 -2.562 2.993) 3.962 4.017 ( 3.333 1.165 1.674) 3.907 4.081 ( 2.642 13.030 -13.083) 18.652 4.339 ( 1.453 -2.975 3.717) 4.978 4.458 ( -1.918 -9.892 8.195) 12.988 4.535 ( -0.206 -10.959 8.745) 14.022 4.687 ( -14.748 4.232 -8.764) 17.670 4.801 ( -5.495 4.443 11.554) 13.544 4.840 ( -12.547 -1.227 -6.471) 14.171 5.028 ( -13.759 -7.609 5.924) 16.802 5.332 ( 12.295 3.689 -4.953) 13.759 5.403 ( 9.855 0.505 0.983) 9.916 5.645 ( -2.646 0.117 -5.240) 5.871 5.738 ( 2.139 -1.051 4.533) 5.121 5.769 ( 1.683 4.301 -0.977) 4.721 5.877 ( 1.944 -3.815 4.172) 5.978 5.996 ( -0.994 4.191 -4.184) 6.005 6.024 ( -1.110 -0.061 -4.161) 4.307 6.081 ( -0.119 1.105 0.393) 1.179 6.113 ( 0.741 -2.202 -0.710) 2.430 6.209 ( 0.816 4.048 1.306) 4.331 6.277 ( -0.746 -3.400 1.211) 3.685 9.007 ( 7.412 9.575 -0.802) 12.135 9.073 ( 8.389 -4.827 -5.841) 11.305 9.397 ( -0.897 9.762 3.764) 10.501 9.426 ( 1.251 -6.401 -6.180) 8.985 9.601 ( -2.550 3.051 -4.795) 6.229 9.667 ( 2.451 1.750 -3.045) 4.283 9.684 ( -1.946 5.518 -2.202) 6.252 9.767 ( 0.473 1.719 1.290) 2.200 9.956 ( 5.881 2.154 -4.632) 7.790 10.004 ( 6.920 3.168 2.765) 8.098 10.149 ( 2.665 3.060 -8.774) 9.667 10.196 ( 3.971 0.885 -12.830) 13.459 10.286 ( 1.508 6.371 3.949) 7.646 10.369 ( 2.925 0.181 5.047) 5.836 10.434 ( -0.034 -0.026 -5.043) 5.043 10.535 ( -7.982 7.650 -7.005) 13.088 10.638 ( 3.612 -9.006 6.020) 11.419 10.678 ( -8.192 1.242 -3.132) 8.858 10.915 ( 6.668 -3.569 1.377) 7.687 10.996 ( 0.797 3.829 13.293) 13.856 11.070 ( -3.182 -1.838 0.127) 3.677 11.148 ( 4.857 3.241 1.818) 6.115 11.192 ( -5.836 -6.083 1.691) 8.597 11.294 ( 0.531 -7.482 0.934) 7.558 11.362 ( -1.851 1.149 -3.322) 3.973 11.462 ( -3.639 -6.169 4.141) 8.273 11.673 ( -6.991 4.209 -3.684) 8.953 11.773 ( -2.679 -2.248 1.750) 3.911 11.778 ( -0.508 1.278 0.725) 1.555 11.815 ( 0.069 -0.692 1.459) 1.616 11.871 ( 0.152 3.718 -0.792) 3.804 11.952 ( -2.395 -5.098 0.154) 5.634 12.177 ( -1.026 -4.411 -0.436) 4.550 12.193 ( 2.700 0.246 7.154) 7.651 12.349 ( 1.005 -3.316 -3.811) 5.150 12.385 ( 4.527 2.461 5.968) 7.885 12.557 ( -0.795 1.893 -2.139) 2.965 12.615 ( 1.032 -2.102 -2.742) 3.606 12.687 ( -2.953 0.971 1.130) 3.308 12.757 ( 0.157 0.051 -1.096) 1.108 12.813 ( -5.067 2.655 0.100) 5.721 12.951 ( -1.398 -6.012 4.632) 7.717 13.081 ( -1.951 4.629 5.118) 7.171 13.101 ( -2.453 -5.920 -3.132) 7.133 13.816 ( 3.081 6.413 -4.219) 8.271 13.859 ( 3.297 0.877 -3.958) 5.225 14.384 ( -5.628 -1.547 4.818) 7.568 14.411 ( -7.855 -6.381 3.321) 10.651 14.714 ( 5.516 5.014 -0.655) 7.483 14.809 ( 0.661 -3.265 -0.481) 3.366 14.867 ( 2.987 -1.234 -1.291) 3.480 14.945 ( 0.294 -1.994 4.341) 4.786 15.210 ( 0.919 4.049 -5.225) 6.674 15.270 ( -0.097 1.707 -0.170) 1.718 15.289 ( 1.063 -0.468 0.357) 1.215 15.337 ( -0.685 -2.619 2.383) 3.607 16.000 ( 2.906 4.840 2.841) 6.320 16.036 ( 1.445 -5.051 -2.939) 6.020 16.298 ( -2.480 9.123 -10.181) 13.894 16.616 ( -4.764 -11.476 13.679) 18.480 17.253 ( 3.581 -4.769 -4.007) 7.186 17.290 ( 2.352 1.309 6.554) 7.086 17.532 ( -3.506 1.902 -1.793) 4.373 17.580 ( -0.326 -1.424 1.650) 2.204 17.883 ( 0.904 3.495 -1.101) 3.774 17.899 ( 0.256 1.366 -2.771) 3.100 17.973 ( 0.592 -1.569 -2.655) 3.140 18.014 ( -1.025 0.473 2.631) 2.863 18.358 ( 1.737 3.796 -4.935) 6.464 18.456 ( 1.051 -2.473 4.027) 4.841 18.629 ( -3.708 0.283 -0.499) 3.752 18.678 ( -0.912 -2.824 2.525) 3.897 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 5.616 -18.878 -14.623) 24.531 1.518 ( 6.606 -20.695 -13.597) 25.628 2.230 ( 0.900 7.096 12.469) 14.375 2.384 ( -6.698 1.991 2.315) 7.361 2.460 ( -0.688 -7.244 0.928) 7.335 2.529 ( -5.116 6.214 7.300) 10.866 2.605 ( -2.054 -10.958 -6.766) 13.042 2.684 ( -7.135 1.631 0.910) 7.375 2.721 ( -9.902 6.793 5.256) 13.108 2.876 ( 5.193 0.750 -4.863) 7.154 3.031 ( 3.122 2.313 -1.636) 4.216 3.068 ( 3.994 -1.843 -0.688) 4.452 3.147 ( 5.469 2.899 -1.550) 6.382 3.216 ( 1.310 3.394 -5.031) 6.209 3.276 ( 8.470 -1.445 -5.674) 10.297 3.286 ( 1.455 -2.945 1.289) 3.529 3.369 ( 6.485 2.953 1.636) 7.311 3.424 ( 0.635 -4.790 -3.001) 5.688 3.517 ( 0.370 -2.886 -0.047) 2.910 3.595 ( 0.861 -4.607 -2.230) 5.190 3.665 ( 0.001 0.606 -0.324) 0.687 3.737 ( -4.555 3.369 0.547) 5.692 3.754 ( -1.582 8.042 -1.074) 8.267 3.858 ( 0.359 5.474 1.614) 5.718 3.922 ( 1.758 4.630 0.179) 4.955 3.982 ( 0.389 5.415 -3.288) 6.347 4.020 ( -2.003 -1.233 4.442) 5.026 4.115 ( 3.247 12.457 -5.713) 14.084 4.246 ( 6.168 7.011 17.752) 20.058 4.357 ( -2.799 -7.232 0.057) 7.755 4.381 ( 0.391 -0.766 4.131) 4.220 4.528 ( -2.661 -5.441 3.090) 6.800 4.637 ( 3.063 -6.249 11.943) 13.823 4.763 ( -18.729 5.291 -8.598) 21.277 4.960 ( -13.276 0.692 -1.812) 13.417 5.034 ( -7.914 -2.795 11.013) 13.846 5.326 ( 10.989 4.402 -4.173) 12.551 5.434 ( 9.185 0.798 2.052) 9.446 5.519 ( -0.603 0.188 -9.939) 9.959 5.672 ( 1.149 -7.122 -4.137) 8.316 5.719 ( 0.543 -4.369 -2.478) 5.052 5.806 ( 3.888 -8.379 0.612) 9.257 5.898 ( -0.752 -4.297 -5.855) 7.302 5.988 ( 0.931 -2.835 -2.809) 4.098 6.061 ( 4.069 -6.258 -3.519) 8.252 6.208 ( -1.265 12.495 2.871) 12.883 6.322 ( -3.670 6.375 5.778) 9.354 6.355 ( -1.524 4.348 5.086) 6.862 8.937 ( 8.420 -1.529 -4.209) 9.537 9.103 ( 3.064 8.493 -11.642) 14.733 9.327 ( 3.533 -3.999 7.733) 9.395 9.563 ( -4.813 7.936 -1.734) 9.442 9.648 ( 0.830 6.261 2.147) 6.671 9.681 ( 0.947 4.890 2.629) 5.632 9.785 ( -2.299 8.513 0.418) 8.828 9.827 ( -1.534 2.723 2.213) 3.830 9.881 ( 3.926 -0.882 -4.998) 6.416 9.993 ( 7.665 -0.087 -8.401) 11.373 10.066 ( 2.737 0.594 -4.122) 4.983 10.157 ( 5.936 6.621 2.730) 9.302 10.300 ( -0.077 1.961 -6.172) 6.476 10.396 ( -6.310 -4.563 -0.084) 7.787 10.493 ( 3.580 -3.750 6.659) 8.439 10.513 ( -5.483 0.292 -2.661) 6.102 10.645 ( 0.061 -0.132 -6.580) 6.582 10.691 ( 6.571 12.756 3.502) 14.771 10.846 ( -2.180 -4.379 2.701) 5.588 10.988 ( -0.424 -2.629 -5.647) 6.244 11.107 ( -1.553 -4.648 3.003) 5.747 11.157 ( -4.861 -7.116 3.938) 9.475 11.251 ( -0.569 3.560 -1.551) 3.924 11.338 ( 3.476 1.051 6.273) 7.248 11.360 ( 0.864 0.360 2.398) 2.574 11.432 ( -0.627 1.949 3.313) 3.895 11.581 ( -4.561 -3.817 -3.922) 7.124 11.744 ( -2.855 -5.265 -0.674) 6.027 11.774 ( 0.992 -5.610 0.077) 5.698 11.811 ( -2.485 -2.294 -3.296) 4.723 11.875 ( -0.266 3.811 1.477) 4.096 11.970 ( 5.513 -1.886 -3.810) 6.962 12.078 ( -4.848 -1.239 4.490) 6.723 12.159 ( -3.883 -5.741 0.104) 6.932 12.316 ( 5.511 0.599 0.027) 5.543 12.487 ( -0.270 -6.052 -1.443) 6.228 12.550 ( -1.278 5.364 1.042) 5.612 12.676 ( 3.625 5.358 5.341) 8.389 12.692 ( -0.842 0.454 2.772) 2.933 12.764 ( 0.123 4.769 -4.450) 6.523 12.870 ( -4.295 0.336 0.569) 4.346 12.907 ( -1.056 -4.452 0.368) 4.590 13.045 ( -6.338 -0.500 5.799) 8.606 13.236 ( -2.228 5.496 5.765) 8.271 13.797 ( 4.838 1.368 -4.003) 6.427 13.845 ( 3.123 4.511 -5.271) 7.608 14.350 ( -5.651 -8.785 2.898) 10.841 14.429 ( -4.906 -0.429 3.557) 6.075 14.719 ( 0.627 -1.908 -3.711) 4.220 14.765 ( 3.271 -3.902 1.003) 5.189 14.837 ( 3.740 3.742 -2.373) 5.799 14.966 ( 0.093 -2.356 2.855) 3.703 15.178 ( 0.624 -4.662 -3.791) 6.041 15.242 ( 1.073 6.326 -0.948) 6.486 15.351 ( -1.104 3.617 0.367) 3.800 15.378 ( -1.288 -0.789 5.000) 5.223 15.928 ( 1.706 -3.437 -3.118) 4.944 16.110 ( 2.246 5.217 2.408) 6.170 16.298 ( -0.704 7.719 -6.225) 9.941 16.608 ( -6.241 -12.983 9.250) 17.120 17.047 ( 5.120 -9.917 -7.993) 13.728 17.343 ( 2.577 -2.727 2.357) 4.431 17.462 ( -2.942 -3.876 -3.457) 5.969 17.641 ( -1.167 2.879 2.331) 3.883 17.898 ( 0.611 2.160 -1.742) 2.841 17.934 ( 2.146 -0.208 -1.198) 2.466 17.949 ( 0.134 5.827 0.829) 5.888 18.063 ( -2.379 0.956 2.985) 3.935 18.368 ( 1.403 4.387 -1.721) 4.916 18.489 ( 0.734 -0.610 2.918) 3.070 18.608 ( -3.082 -1.750 -0.795) 3.632 18.667 ( -0.558 -2.339 1.191) 2.684 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 7.082 8.007 15.662) 18.963 1.887 ( 7.991 6.346 17.400) 20.171 2.154 ( -4.404 -6.740 -5.084) 9.522 2.194 ( -8.899 -1.503 -4.288) 9.992 2.306 ( -4.540 -12.568 -6.201) 14.731 2.338 ( -10.587 -7.718 -7.711) 15.202 2.460 ( -6.204 -4.355 2.900) 8.115 2.502 ( -6.718 -7.894 -2.463) 10.654 2.949 ( 5.783 6.698 -0.761) 8.881 3.023 ( 4.087 2.498 -3.036) 5.671 3.063 ( 2.228 1.944 -3.913) 4.905 3.112 ( 7.156 8.931 6.215) 13.023 3.187 ( 3.443 2.787 2.465) 5.069 3.271 ( 5.512 3.679 1.616) 6.821 3.321 ( 3.902 7.277 -4.881) 9.592 3.415 ( 5.075 0.287 2.873) 5.839 3.452 ( 3.321 5.127 2.526) 6.610 3.492 ( 1.456 2.829 -1.618) 3.570 3.534 ( 3.444 3.761 7.838) 9.351 3.630 ( 0.991 -1.290 1.977) 2.560 3.658 ( -0.502 3.445 -4.844) 5.966 3.681 ( -1.995 -2.761 -0.420) 3.432 3.718 ( -2.135 -2.155 4.951) 5.806 3.799 ( -1.026 -2.009 1.352) 2.630 3.858 ( 6.646 4.823 -7.677) 11.242 3.932 ( 3.304 9.070 -9.203) 13.337 3.982 ( 6.619 2.219 -11.034) 13.057 4.031 ( -5.227 -2.899 4.175) 7.290 4.192 ( 7.869 -16.670 -12.035) 22.014 4.224 ( -15.215 7.901 -13.330) 21.716 4.413 ( -5.037 -3.142 4.258) 7.306 4.532 ( 0.173 -4.428 11.584) 12.403 4.653 ( -5.662 -2.553 10.687) 12.360 4.712 ( -8.280 -5.839 3.656) 10.771 4.800 ( -6.076 -11.067 3.392) 13.073 4.966 ( -11.646 -10.171 6.273) 16.686 5.406 ( 5.758 6.977 -3.963) 9.876 5.504 ( 8.840 2.102 -0.603) 9.107 5.564 ( -0.872 7.391 -1.654) 7.623 5.738 ( 6.221 3.567 -1.452) 7.316 5.791 ( -0.313 -2.602 7.551) 7.993 5.919 ( -0.707 0.491 1.688) 1.895 5.967 ( -1.603 3.579 -1.477) 4.190 5.974 ( 2.711 -1.010 -1.678) 3.344 6.059 ( 1.728 2.124 -3.703) 4.606 6.152 ( -2.816 -2.959 -6.753) 7.892 6.207 ( 2.112 1.023 4.915) 5.446 6.295 ( -2.848 -2.413 -1.444) 4.003 9.024 ( 10.166 7.481 -4.856) 13.524 9.165 ( 6.009 11.814 -0.254) 13.256 9.346 ( 3.873 -3.833 -7.119) 8.965 9.465 ( -2.932 6.889 -0.839) 7.534 9.527 ( 1.609 -3.179 -5.611) 6.647 9.596 ( 0.089 0.102 -9.631) 9.632 9.707 ( 1.880 1.823 0.399) 2.649 9.766 ( 0.428 -1.044 -2.514) 2.756 9.972 ( 7.428 7.680 -2.417) 10.954 10.071 ( 12.691 8.308 -4.401) 15.794 10.103 ( 5.633 8.511 -5.575) 11.629 10.236 ( -2.481 11.725 -2.804) 12.308 10.263 ( 4.149 0.677 -4.823) 6.398 10.342 ( 4.494 -4.783 -6.789) 9.442 10.410 ( 0.103 0.407 0.356) 0.551 10.509 ( 1.615 -7.660 -1.715) 8.014 10.540 ( -8.698 2.144 -3.771) 9.720 10.780 ( -0.047 6.041 9.311) 11.099 10.931 ( 5.341 -6.032 5.907) 9.990 11.038 ( 1.211 0.243 4.540) 4.705 11.074 ( -2.657 -1.574 -0.815) 3.194 11.124 ( -7.712 -5.423 -3.861) 10.188 11.216 ( -6.265 -7.841 8.993) 13.476 11.311 ( 2.261 1.193 -0.787) 2.675 11.396 ( -1.106 6.742 -5.719) 8.910 11.478 ( -8.959 -7.938 10.005) 15.600 11.528 ( 0.178 -3.637 -0.959) 3.765 11.750 ( -0.581 0.046 2.020) 2.102 11.801 ( -1.030 -3.215 -1.896) 3.872 11.814 ( -3.476 -1.560 2.355) 4.480 11.851 ( 2.506 0.344 3.989) 4.724 11.959 ( -5.688 -3.892 -2.517) 7.337 12.171 ( 2.620 4.002 8.152) 9.452 12.254 ( 3.402 -0.259 9.083) 9.702 12.389 ( -0.306 3.718 -3.077) 4.836 12.448 ( -0.820 -2.754 -1.219) 3.121 12.489 ( -0.688 -1.858 -3.165) 3.734 12.604 ( -1.836 -1.128 -6.687) 7.026 12.707 ( 1.966 3.135 -5.271) 6.440 12.710 ( -1.544 -1.214 5.665) 5.996 12.789 ( -3.878 -5.603 1.104) 6.902 12.989 ( -1.711 0.548 6.894) 7.124 13.028 ( -1.340 -4.466 4.855) 6.731 13.121 ( -5.700 -4.556 -3.744) 8.202 13.795 ( 6.254 5.740 -6.347) 10.599 13.865 ( 3.821 4.700 -3.787) 7.143 14.366 ( -5.676 -7.026 7.031) 11.446 14.382 ( -7.279 -6.101 4.427) 10.479 14.748 ( 4.703 2.265 0.109) 5.221 14.798 ( 1.000 3.095 -3.831) 5.026 14.913 ( -0.633 0.893 5.463) 5.571 14.973 ( -1.551 -2.849 1.307) 3.497 15.181 ( 2.550 3.018 -5.785) 7.006 15.248 ( 2.306 1.686 1.852) 3.405 15.312 ( -0.149 0.163 -0.122) 0.253 15.353 ( -2.042 -2.192 -0.712) 3.079 16.009 ( 5.008 2.762 3.613) 6.765 16.090 ( -0.379 2.767 -3.828) 4.738 16.178 ( 1.036 0.540 -8.076) 8.160 16.671 ( -9.355 -10.129 12.709) 18.752 17.264 ( 3.835 5.614 8.960) 11.247 17.391 ( 0.651 -1.689 0.408) 1.856 17.439 ( -1.610 -0.680 -2.795) 3.297 17.597 ( -1.825 -1.948 0.840) 2.798 17.869 ( 2.447 1.622 -2.889) 4.119 17.883 ( 0.870 1.358 -4.320) 4.612 17.979 ( -0.321 1.695 1.046) 2.017 18.012 ( -0.618 -2.238 -1.096) 2.567 18.339 ( 3.486 3.864 -5.092) 7.280 18.509 ( -0.240 -1.273 3.149) 3.405 18.575 ( -3.100 -2.455 -0.209) 3.960 18.693 ( -2.404 -2.340 3.584) 4.909 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 14.205 14.205 14.205) 24.604 1.405 ( 14.205 14.205 14.205) 24.604 2.300 ( -4.966 -4.966 -4.966) 8.601 2.323 ( 19.509 19.509 19.509) 33.790 2.407 ( -5.319 -5.319 -5.319) 9.213 2.407 ( -5.319 -5.319 -5.319) 9.213 2.641 ( -4.126 -4.126 -4.126) 7.146 2.667 ( -10.208 -10.208 -10.208) 17.681 2.667 ( -10.208 -10.208 -10.208) 17.681 2.926 ( 4.617 4.617 4.617) 7.998 3.072 ( 1.288 1.288 1.288) 2.231 3.072 ( 1.288 1.288 1.288) 2.231 3.211 ( 0.215 0.215 0.215) 0.372 3.253 ( 2.216 2.216 2.216) 3.838 3.253 ( 2.216 2.216 2.216) 3.838 3.364 ( 4.418 4.418 4.418) 7.652 3.364 ( 4.418 4.418 4.418) 7.652 3.400 ( 6.606 6.606 6.606) 11.442 3.509 ( -1.483 -1.483 -1.483) 2.569 3.660 ( -1.545 -1.545 -1.545) 2.677 3.660 ( -1.545 -1.545 -1.545) 2.677 3.737 ( -3.244 -3.244 -3.244) 5.619 3.854 ( -2.339 -2.339 -2.339) 4.052 3.854 ( -2.339 -2.339 -2.339) 4.052 3.884 ( -3.361 -3.361 -3.361) 5.821 4.047 ( 3.494 3.494 3.494) 6.052 4.112 ( -0.519 -0.519 -0.519) 0.899 4.112 ( -0.519 -0.519 -0.519) 0.899 4.303 ( 1.859 1.859 1.859) 3.220 4.303 ( 1.859 1.859 1.859) 3.220 4.495 ( -3.113 -3.113 -3.113) 5.391 4.524 ( -2.298 -2.298 -2.298) 3.980 4.524 ( -2.298 -2.298 -2.298) 3.980 4.804 ( -7.041 -7.041 -7.041) 12.195 4.804 ( -7.041 -7.041 -7.041) 12.195 4.827 ( -7.540 -7.540 -7.540) 13.059 5.413 ( 2.696 2.696 2.696) 4.669 5.556 ( 2.020 2.020 2.020) 3.498 5.561 ( 3.126 3.126 3.126) 5.414 5.561 ( 3.126 3.126 3.126) 5.414 5.740 ( 4.217 4.217 4.217) 7.304 5.740 ( 4.217 4.217 4.217) 7.304 5.839 ( 3.910 3.910 3.910) 6.773 6.011 ( 4.739 4.739 4.739) 8.208 6.011 ( 4.739 4.739 4.739) 8.208 6.308 ( -6.620 -6.620 -6.620) 11.466 6.353 ( -4.602 -4.602 -4.602) 7.971 6.353 ( -4.602 -4.602 -4.602) 7.971 9.080 ( 4.305 4.305 4.305) 7.457 9.080 ( 4.305 4.305 4.305) 7.457 9.374 ( -1.747 -1.747 -1.747) 3.025 9.620 ( -1.262 -1.262 -1.262) 2.185 9.620 ( -1.262 -1.262 -1.262) 2.185 9.746 ( -5.707 -5.707 -5.707) 9.886 9.844 ( -4.020 -4.020 -4.020) 6.964 9.844 ( -4.020 -4.020 -4.020) 6.964 9.909 ( 5.544 5.544 5.544) 9.602 10.087 ( 6.496 6.496 6.496) 11.251 10.131 ( 2.043 2.043 2.043) 3.539 10.131 ( 2.043 2.043 2.043) 3.539 10.350 ( -0.618 -0.618 -0.618) 1.070 10.350 ( -0.618 -0.618 -0.618) 1.070 10.473 ( 0.834 0.834 0.834) 1.444 10.473 ( 0.834 0.834 0.834) 1.444 10.634 ( -0.307 -0.307 -0.307) 0.533 10.720 ( 1.312 1.312 1.312) 2.272 10.994 ( -1.626 -1.626 -1.626) 2.816 10.994 ( -1.626 -1.626 -1.626) 2.816 10.997 ( 3.962 3.962 3.962) 6.862 11.128 ( -3.927 -3.927 -3.927) 6.803 11.128 ( -3.927 -3.927 -3.927) 6.803 11.303 ( -0.588 -0.588 -0.588) 1.019 11.472 ( 3.437 3.437 3.437) 5.953 11.472 ( 3.437 3.437 3.437) 5.953 11.507 ( -8.860 -8.860 -8.860) 15.347 11.655 ( 0.273 0.273 0.273) 0.473 11.741 ( 3.421 3.421 3.421) 5.926 11.741 ( 3.421 3.421 3.421) 5.926 11.943 ( 0.942 0.942 0.942) 1.631 11.943 ( 0.942 0.942 0.942) 1.631 12.074 ( -1.921 -1.921 -1.921) 3.328 12.074 ( -1.921 -1.921 -1.921) 3.328 12.406 ( 3.037 3.037 3.037) 5.260 12.406 ( 3.037 3.037 3.037) 5.260 12.579 ( -2.487 -2.487 -2.487) 4.307 12.719 ( -0.608 -0.608 -0.608) 1.053 12.719 ( -0.608 -0.608 -0.608) 1.053 12.820 ( -3.183 -3.183 -3.183) 5.514 12.865 ( 0.024 0.024 0.024) 0.042 12.865 ( 0.024 0.024 0.024) 0.042 12.944 ( -7.140 -7.140 -7.140) 12.366 13.258 ( -4.994 -4.994 -4.994) 8.650 13.885 ( 2.312 2.312 2.312) 4.004 13.885 ( 2.312 2.312 2.312) 4.004 14.224 ( -0.070 -0.070 -0.070) 0.122 14.374 ( -3.750 -3.750 -3.750) 6.495 14.735 ( 2.822 2.822 2.822) 4.887 14.735 ( 2.822 2.822 2.822) 4.887 14.932 ( -0.141 -0.141 -0.141) 0.244 14.932 ( -0.141 -0.141 -0.141) 0.244 15.140 ( 3.892 3.892 3.892) 6.742 15.312 ( -0.906 -0.906 -0.906) 1.570 15.357 ( -2.157 -2.157 -2.157) 3.736 15.357 ( -2.157 -2.157 -2.157) 3.736 15.921 ( 2.379 2.379 2.379) 4.120 16.192 ( -0.520 -0.520 -0.520) 0.900 16.392 ( -1.397 -1.397 -1.397) 2.420 16.392 ( -1.397 -1.397 -1.397) 2.420 17.007 ( 8.364 8.364 8.364) 14.488 17.375 ( 2.158 2.158 2.158) 3.737 17.375 ( 2.158 2.158 2.158) 3.737 17.654 ( -2.520 -2.520 -2.520) 4.364 17.934 ( 0.382 0.382 0.382) 0.661 17.934 ( 0.382 0.382 0.382) 0.661 18.023 ( -2.355 -2.355 -2.355) 4.078 18.023 ( -2.355 -2.355 -2.355) 4.078 18.404 ( -0.397 -0.397 -0.397) 0.688 18.539 ( 0.033 0.033 0.033) 0.057 18.539 ( 0.033 0.033 0.033) 0.057 18.635 ( -0.798 -0.798 -0.798) 1.383 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 8.011 11.836 13.274) 19.505 1.803 ( 6.473 15.334 13.636) 21.517 2.102 ( 3.207 -9.413 -9.376) 13.668 2.198 ( -2.179 -12.837 -10.643) 16.817 2.307 ( -8.749 0.250 -4.306) 9.754 2.369 ( -8.479 -3.618 -2.124) 9.460 2.384 ( -14.426 -4.673 -2.847) 15.429 2.454 ( -13.815 -5.090 -5.877) 15.853 2.992 ( 7.038 5.730 6.130) 10.952 3.068 ( 3.983 -0.580 -1.566) 4.318 3.110 ( 12.753 13.798 15.159) 24.142 3.123 ( 0.824 2.463 2.235) 3.426 3.183 ( 0.352 -1.981 -1.878) 2.753 3.296 ( 4.315 2.950 -2.293) 5.707 3.338 ( 3.836 0.539 5.278) 6.546 3.427 ( 6.956 -2.116 -3.123) 7.913 3.460 ( 3.087 3.054 5.783) 7.232 3.514 ( -0.807 3.877 2.167) 4.515 3.565 ( 6.543 1.275 4.105) 7.829 3.607 ( -1.009 1.744 -4.448) 4.883 3.637 ( -1.723 -1.099 2.015) 2.871 3.681 ( 1.238 -0.611 -1.306) 1.900 3.749 ( 0.945 -0.906 -1.051) 1.679 3.837 ( -2.188 -7.072 7.150) 10.292 3.853 ( -2.587 6.362 -7.113) 9.887 4.027 ( 8.720 -6.596 -9.309) 14.360 4.056 ( 6.740 -4.301 4.021) 8.949 4.127 ( 7.937 -4.750 -13.471) 16.341 4.254 ( -0.862 -1.335 7.550) 7.716 4.296 ( 4.460 4.030 -3.600) 7.006 4.388 ( 0.372 0.734 -1.644) 1.839 4.474 ( -1.736 -9.671 -3.230) 10.343 4.530 ( -10.598 2.054 8.036) 13.458 4.625 ( -16.477 5.477 -4.750) 18.001 4.679 ( -13.503 -1.568 -3.898) 14.141 4.744 ( -15.616 -5.756 -1.147) 16.682 5.485 ( 6.043 1.702 2.695) 6.832 5.533 ( 8.687 0.272 -2.908) 9.165 5.641 ( -0.138 -2.107 7.601) 7.888 5.676 ( -1.854 5.228 -2.224) 5.976 5.825 ( 4.511 4.799 2.714) 7.123 5.856 ( 2.885 1.391 2.754) 4.224 5.947 ( -1.553 3.018 3.629) 4.969 6.078 ( 4.301 0.957 2.713) 5.174 6.093 ( -2.185 -4.785 -6.945) 8.712 6.147 ( -0.780 -0.645 0.993) 1.418 6.219 ( 0.023 -0.870 -3.007) 3.131 6.268 ( -2.802 -3.065 -2.124) 4.665 9.138 ( 12.086 4.992 2.349) 13.286 9.260 ( 5.531 -6.819 3.173) 9.336 9.320 ( 2.825 9.222 0.622) 9.665 9.533 ( 0.382 -8.763 -5.781) 10.505 9.606 ( -2.461 0.643 0.554) 2.604 9.655 ( -2.298 1.038 -0.448) 2.561 9.717 ( -3.454 -2.021 -3.130) 5.080 9.753 ( -3.199 -3.067 -2.426) 5.052 10.060 ( 10.720 5.026 4.755) 12.759 10.181 ( 11.328 -0.595 -5.282) 12.513 10.213 ( 5.205 3.731 7.161) 9.606 10.254 ( 4.901 3.112 3.457) 6.757 10.326 ( 5.180 -1.902 6.822) 8.774 10.421 ( 1.295 3.344 -5.606) 6.655 10.474 ( -3.349 2.524 0.660) 4.245 10.488 ( -0.636 0.667 4.914) 5.000 10.570 ( -5.427 -0.982 -2.465) 6.041 10.741 ( 6.422 -12.853 -6.822) 15.906 10.853 ( 0.878 7.593 1.526) 7.795 10.996 ( -3.926 -0.623 -3.660) 5.404 11.021 ( -5.196 0.385 0.421) 5.227 11.060 ( -2.338 -3.239 -2.232) 4.576 11.155 ( -8.980 1.027 5.064) 10.361 11.244 ( -10.481 -2.352 -5.289) 11.974 11.349 ( -0.033 0.323 1.465) 1.501 11.446 ( 8.921 -4.865 -2.936) 10.577 11.604 ( -2.594 5.094 4.193) 7.089 11.683 ( -5.613 0.637 0.464) 5.668 11.777 ( -0.643 -0.210 -0.136) 0.690 11.783 ( -2.660 -0.481 -0.931) 2.859 11.863 ( -0.829 -0.960 -1.175) 1.729 11.921 ( -6.030 -3.488 -3.179) 7.657 12.156 ( 7.506 4.783 7.678) 11.755 12.184 ( 3.866 6.893 3.695) 8.724 12.411 ( 7.655 -1.739 -0.517) 7.867 12.474 ( 1.286 -2.831 -5.219) 6.075 12.545 ( -2.775 1.662 4.947) 5.911 12.631 ( -3.156 -2.334 -5.236) 6.544 12.668 ( -0.359 -2.323 -0.761) 2.471 12.702 ( -6.136 -2.579 -3.812) 7.671 12.846 ( 0.359 -2.030 2.771) 3.454 12.860 ( 0.065 1.357 -2.282) 2.656 12.967 ( -5.082 4.693 3.939) 7.960 13.109 ( -4.801 -5.639 -5.284) 9.098 13.914 ( 6.271 1.833 0.528) 6.555 13.937 ( 4.165 -0.658 0.945) 4.321 14.236 ( -7.279 1.133 0.621) 7.393 14.280 ( -8.489 -2.663 -2.377) 9.209 14.791 ( 4.411 3.498 0.751) 5.679 14.821 ( 2.318 -0.116 2.496) 3.408 14.905 ( 1.126 -1.615 1.195) 2.303 14.929 ( 0.086 0.491 -2.221) 2.276 15.249 ( 1.918 3.291 3.116) 4.922 15.281 ( 1.200 -2.642 1.060) 3.090 15.297 ( -0.100 1.457 -3.747) 4.022 15.323 ( -1.433 -2.221 -0.546) 2.699 16.009 ( 4.003 4.253 3.602) 6.862 16.127 ( 5.683 -4.399 -3.630) 8.051 16.356 ( -6.273 -0.787 2.516) 6.805 16.391 ( -6.347 0.811 -2.739) 6.960 17.232 ( 5.512 6.935 7.461) 11.582 17.369 ( 4.968 -1.915 -2.313) 5.805 17.476 ( -2.675 3.424 3.383) 5.507 17.567 ( -3.321 -3.378 -3.376) 5.817 17.918 ( 1.436 0.097 -0.891) 1.693 17.935 ( 0.362 -1.992 -1.376) 2.448 17.968 ( -0.443 -0.140 1.425) 1.499 17.992 ( -2.182 -0.404 -1.573) 2.720 18.415 ( 1.832 0.976 1.708) 2.688 18.474 ( 3.510 -2.010 -3.191) 5.152 18.585 ( -3.911 1.005 1.767) 4.408 18.615 ( -3.269 -0.605 -0.904) 3.445 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 28.094 0.000 0.000) 28.094 0.811 ( 28.482 0.000 0.000) 28.482 1.465 ( 51.088 0.000 0.000) 51.088 2.501 ( -0.886 -0.000 -0.000) 0.886 2.635 ( -3.086 -0.000 -0.000) 3.086 2.695 ( -1.413 -0.000 -0.000) 1.413 2.708 ( -0.527 -0.000 -0.000) 0.527 2.750 ( -5.380 -0.000 -0.000) 5.380 2.950 ( -3.858 -0.000 -0.000) 3.858 2.972 ( 0.683 0.000 0.000) 0.683 2.972 ( 0.350 0.000 0.000) 0.350 3.051 ( -3.253 -0.000 -0.000) 3.253 3.144 ( -16.195 -0.000 -0.000) 16.195 3.186 ( 6.939 0.000 0.000) 6.939 3.198 ( -0.811 -0.000 -0.000) 0.811 3.303 ( 14.219 0.000 0.000) 14.219 3.329 ( 1.226 0.000 0.000) 1.226 3.354 ( -7.347 -0.000 -0.000) 7.347 3.453 ( -11.902 -0.000 -0.000) 11.902 3.683 ( -8.026 -0.000 -0.000) 8.026 3.754 ( -5.550 -0.000 -0.000) 5.550 3.823 ( 1.681 0.000 0.000) 1.681 3.888 ( -4.085 -0.000 -0.000) 4.085 3.899 ( -12.581 -0.000 -0.000) 12.581 3.955 ( -5.672 -0.000 -0.000) 5.672 4.012 ( -8.083 -0.000 -0.000) 8.083 4.100 ( -1.638 -0.000 -0.000) 1.638 4.133 ( -5.954 -0.000 -0.000) 5.954 4.143 ( 4.338 0.000 0.000) 4.338 4.408 ( 6.630 0.000 0.000) 6.630 4.536 ( 8.504 0.000 0.000) 8.504 4.608 ( 10.349 0.000 0.000) 10.349 4.683 ( 12.648 0.000 0.000) 12.648 5.045 ( -11.436 -0.000 -0.000) 11.436 5.075 ( -10.555 -0.000 -0.000) 10.555 5.145 ( -8.447 -0.000 -0.000) 8.447 5.169 ( -10.889 -0.000 -0.000) 10.889 5.388 ( -0.778 -0.000 -0.000) 0.778 5.464 ( 5.481 0.000 0.000) 5.481 5.488 ( 1.059 0.000 0.000) 1.059 5.637 ( 6.704 0.000 0.000) 6.704 5.662 ( 9.487 0.000 0.000) 9.487 5.708 ( 7.014 0.000 0.000) 7.014 5.731 ( 12.881 0.000 0.000) 12.881 5.809 ( 12.586 0.000 0.000) 12.586 6.453 ( -11.675 -0.000 -0.000) 11.675 6.531 ( -6.206 -0.000 -0.000) 6.206 6.547 ( -4.960 -0.000 -0.000) 4.960 8.832 ( -2.925 -0.000 -0.000) 2.925 8.836 ( -3.857 -0.000 -0.000) 3.857 9.518 ( -1.277 -0.000 -0.000) 1.277 9.703 ( -2.086 -0.000 -0.000) 2.086 9.768 ( -6.120 -0.000 -0.000) 6.120 9.773 ( -3.258 -0.000 -0.000) 3.258 9.843 ( -10.132 -0.000 -0.000) 10.132 9.957 ( -8.361 -0.000 -0.000) 8.361 9.969 ( -9.126 -0.000 -0.000) 9.126 9.985 ( -11.054 -0.000 -0.000) 11.054 10.108 ( 4.456 0.000 0.000) 4.456 10.123 ( 2.609 0.000 0.000) 2.609 10.288 ( -10.916 -0.000 -0.000) 10.916 10.301 ( -1.860 -0.000 -0.000) 1.860 10.374 ( 5.063 0.000 0.000) 5.063 10.489 ( 15.466 0.000 0.000) 15.466 10.592 ( -0.810 -0.000 -0.000) 0.810 10.873 ( 9.163 0.000 0.000) 9.163 10.879 ( -6.887 -0.000 -0.000) 6.887 10.966 ( -15.689 -0.000 -0.000) 15.689 11.099 ( -1.980 -0.000 -0.000) 1.980 11.107 ( -2.383 -0.000 -0.000) 2.383 11.211 ( 7.718 0.000 0.000) 7.718 11.223 ( 2.125 0.000 0.000) 2.125 11.349 ( -1.216 -0.000 -0.000) 1.216 11.466 ( 13.828 0.000 0.000) 13.828 11.560 ( 10.897 0.000 0.000) 10.897 11.565 ( 15.408 0.000 0.000) 15.408 11.607 ( 8.522 0.000 0.000) 8.522 11.824 ( -6.687 -0.000 -0.000) 6.687 11.934 ( -4.101 -0.000 -0.000) 4.101 11.960 ( -2.084 -0.000 -0.000) 2.084 12.180 ( -3.031 -0.000 -0.000) 3.031 12.234 ( 0.936 0.000 0.000) 0.936 12.251 ( -1.092 -0.000 -0.000) 1.092 12.371 ( 9.434 0.000 0.000) 9.434 12.616 ( -2.924 -0.000 -0.000) 2.924 12.696 ( 2.293 0.000 0.000) 2.293 12.731 ( 3.705 0.000 0.000) 3.705 12.807 ( -8.708 -0.000 -0.000) 8.708 12.889 ( -3.253 -0.000 -0.000) 3.253 12.913 ( -2.613 -0.000 -0.000) 2.613 13.424 ( -4.729 -0.000 -0.000) 4.729 13.425 ( -10.458 -0.000 -0.000) 10.458 13.702 ( -2.266 -0.000 -0.000) 2.266 13.703 ( -0.962 -0.000 -0.000) 0.962 14.259 ( 14.440 0.000 0.000) 14.440 14.544 ( -2.587 -0.000 -0.000) 2.587 14.553 ( 5.113 0.000 0.000) 5.113 14.676 ( 6.719 0.000 0.000) 6.719 14.862 ( -5.949 -0.000 -0.000) 5.949 14.988 ( 2.425 0.000 0.000) 2.425 15.034 ( 4.891 0.000 0.000) 4.891 15.360 ( -7.378 -0.000 -0.000) 7.378 15.404 ( -3.470 -0.000 -0.000) 3.470 15.476 ( 0.179 0.000 0.000) 0.179 15.844 ( -2.256 -0.000 -0.000) 2.256 16.211 ( -4.354 -0.000 -0.000) 4.354 16.330 ( -5.857 -0.000 -0.000) 5.857 16.613 ( 12.716 0.000 0.000) 12.716 16.651 ( 12.841 0.000 0.000) 12.841 17.343 ( 5.549 0.000 0.000) 5.549 17.359 ( 6.062 0.000 0.000) 6.062 17.710 ( -2.550 -0.000 -0.000) 2.550 17.862 ( -2.872 -0.000 -0.000) 2.872 17.902 ( 0.021 0.000 0.000) 0.021 18.063 ( -7.070 -0.000 -0.000) 7.070 18.165 ( -1.612 -0.000 -0.000) 1.612 18.422 ( -5.603 -0.000 -0.000) 5.603 18.516 ( 1.308 0.000 0.000) 1.308 18.576 ( 3.916 0.000 0.000) 3.916 18.637 ( 2.085 0.000 0.000) 2.085 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 2.511 2.511 -2.511) 4.349 2.063 ( 0.126 -0.793 -3.801) 3.885 2.063 ( 1.963 2.882 1.712) 3.885 2.102 ( -2.951 -2.951 2.951) 5.112 2.145 ( -1.743 -3.304 -4.500) 5.849 2.145 ( 1.378 2.939 4.865) 5.849 2.300 ( -6.651 -6.925 5.555) 11.092 2.300 ( -6.103 -5.829 7.199) 11.092 3.070 ( 2.557 2.557 -2.557) 4.429 3.104 ( 0.723 -0.021 -3.701) 3.771 3.104 ( 2.212 2.957 0.766) 3.771 3.168 ( -1.988 -1.988 1.988) 3.443 3.302 ( 5.170 5.170 -5.170) 8.955 3.415 ( -0.112 -1.113 -3.892) 4.050 3.415 ( 1.890 2.891 2.114) 4.050 3.422 ( -0.498 -0.498 0.498) 0.863 3.507 ( 0.725 0.229 -2.709) 2.813 3.507 ( 1.717 2.213 0.267) 2.813 3.590 ( -3.497 -4.063 1.231) 5.500 3.590 ( -2.364 -1.798 4.629) 5.500 3.685 ( 2.788 2.231 -5.014) 6.156 3.685 ( 3.901 4.458 -1.674) 6.156 3.735 ( 2.566 2.566 -2.566) 4.444 3.867 ( -4.630 -4.630 4.630) 8.019 4.016 ( 2.297 -0.508 -13.518) 13.722 4.016 ( 7.908 10.713 3.314) 13.722 4.038 ( 4.360 4.360 -4.360) 7.553 4.109 ( 5.570 5.570 -5.570) 9.647 4.254 ( 4.685 3.030 -11.308) 12.609 4.254 ( 7.997 9.652 -1.374) 12.609 4.305 ( -3.442 -3.442 3.442) 5.961 4.465 ( -5.791 -6.986 1.013) 9.131 4.465 ( -3.402 -2.208 8.181) 9.131 4.562 ( -6.695 -7.448 3.680) 10.670 4.562 ( -5.187 -4.434 8.202) 10.670 4.573 ( -15.531 -15.531 15.531) 26.900 5.562 ( 4.300 4.300 -4.300) 7.447 5.602 ( 0.591 -0.086 -3.298) 3.351 5.602 ( 1.944 2.621 0.763) 3.351 5.699 ( -3.609 -3.609 3.609) 6.251 5.887 ( 3.384 3.384 -3.384) 5.861 5.928 ( -1.195 -1.195 1.195) 2.069 5.961 ( -0.806 -1.413 -1.619) 2.295 5.961 ( 0.407 1.013 2.019) 2.295 6.142 ( 1.763 1.258 -3.785) 4.361 6.142 ( 2.774 3.279 -0.752) 4.361 6.221 ( -2.049 -2.547 0.057) 3.269 6.221 ( -1.053 -0.555 3.045) 3.269 9.256 ( 6.929 6.929 -6.929) 12.002 9.376 ( 1.206 -0.320 -7.309) 7.415 9.376 ( 4.257 5.783 1.846) 7.415 9.430 ( -2.108 -2.108 2.108) 3.651 9.585 ( 0.913 -0.217 -5.433) 5.513 9.585 ( 3.173 4.303 1.347) 5.513 9.698 ( -4.148 -4.816 1.476) 6.526 9.698 ( -2.812 -2.144 5.484) 6.526 10.199 ( 7.323 7.323 -7.323) 12.684 10.306 ( 1.449 -0.217 -8.115) 8.246 10.306 ( 4.782 6.449 1.884) 8.246 10.363 ( 4.133 2.456 -10.841) 11.859 10.363 ( 7.487 9.164 -0.779) 11.859 10.402 ( 0.659 0.659 -0.659) 1.141 10.415 ( -2.367 -3.833 -3.497) 5.703 10.415 ( 0.565 2.031 5.299) 5.703 10.615 ( 9.023 9.023 -9.023) 15.629 10.793 ( -7.149 -9.908 -3.888) 12.821 10.793 ( -1.630 1.129 12.667) 12.821 10.934 ( -2.951 -2.951 2.951) 5.111 11.022 ( -1.992 -2.171 1.279) 3.212 11.022 ( -1.636 -1.457 2.349) 3.212 11.028 ( -4.839 -4.839 4.839) 8.382 11.124 ( -13.373 -13.373 13.373) 23.163 11.476 ( 2.742 1.321 -8.422) 8.955 11.476 ( 5.582 7.002 0.099) 8.955 11.512 ( 1.137 1.137 -1.137) 1.970 11.688 ( -5.847 -5.847 5.847) 10.128 11.763 ( 0.137 -0.112 -1.134) 1.147 11.763 ( 0.635 0.885 0.361) 1.147 11.839 ( -2.975 -3.348 1.483) 4.717 11.839 ( -2.229 -1.856 3.721) 4.717 12.285 ( 4.044 4.044 -4.044) 7.004 12.351 ( 0.722 0.722 -0.722) 1.251 12.413 ( 1.449 1.007 -3.218) 3.670 12.413 ( 2.333 2.776 -0.565) 3.670 12.548 ( -1.056 -2.586 -5.066) 5.784 12.548 ( 2.005 3.535 4.116) 5.784 12.648 ( -4.478 -5.093 2.019) 7.076 12.648 ( -3.248 -2.633 5.708) 7.076 12.811 ( 4.805 4.805 -4.805) 8.322 12.964 ( -3.689 -4.691 -0.318) 5.977 12.964 ( -1.686 -0.684 5.693) 5.977 12.966 ( -2.496 -2.496 2.496) 4.323 13.965 ( 5.711 5.711 -5.711) 9.892 13.983 ( 4.201 4.201 -4.201) 7.276 14.186 ( -6.197 -6.313 5.730) 10.540 14.186 ( -5.963 -5.846 6.430) 10.540 14.848 ( 1.830 1.439 -3.395) 4.116 14.848 ( 2.613 3.004 -1.048) 4.116 14.914 ( -1.573 -1.981 -0.059) 2.531 14.914 ( -0.757 -0.349 2.390) 2.531 15.263 ( 2.563 2.563 -2.563) 4.439 15.284 ( 0.670 0.670 -0.670) 1.160 15.309 ( -0.982 -1.180 0.188) 1.546 15.309 ( -0.585 -0.386 1.378) 1.546 16.137 ( 2.213 1.295 -5.885) 6.419 16.137 ( 4.049 4.967 -0.377) 6.419 16.194 ( 1.533 1.533 -1.533) 2.656 16.393 ( -9.655 -9.655 9.655) 16.722 17.381 ( 1.494 1.494 -1.494) 2.588 17.409 ( -0.239 -1.774 -5.904) 6.169 17.409 ( 2.832 4.368 3.310) 6.169 17.520 ( -3.536 -3.536 3.536) 6.124 17.921 ( 1.476 1.408 -1.749) 2.687 17.921 ( 1.612 1.681 -1.340) 2.687 17.971 ( -1.351 -1.474 0.863) 2.178 17.971 ( -1.107 -0.985 1.596) 2.178 18.447 ( 3.660 3.660 -3.660) 6.339 18.513 ( -1.215 -2.202 -2.733) 3.714 18.513 ( 0.759 1.746 3.188) 3.714 18.599 ( -4.009 -4.009 4.009) 6.944 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 24.068 -11.018 0.000) 26.470 1.274 ( 26.021 -9.965 0.000) 27.863 2.233 ( 44.999 -10.057 0.000) 46.109 2.404 ( -3.593 11.467 -0.000) 12.017 2.523 ( -3.787 2.876 -0.000) 4.755 2.636 ( -1.801 3.454 -0.000) 3.896 2.694 ( -5.414 3.341 -0.000) 6.362 2.783 ( -9.164 9.222 -0.000) 13.001 2.787 ( -3.441 -7.670 0.000) 8.406 2.860 ( -7.901 -0.459 -0.000) 7.914 2.981 ( -6.148 0.903 -0.000) 6.214 3.002 ( -0.448 -2.895 0.000) 2.930 3.080 ( -3.147 -7.522 0.000) 8.154 3.116 ( -4.685 -0.416 -0.000) 4.703 3.201 ( -6.943 0.936 -0.000) 7.006 3.289 ( -11.906 0.362 -0.000) 11.911 3.309 ( 8.060 -1.155 0.000) 8.143 3.432 ( 10.958 1.977 0.000) 11.135 3.533 ( 13.692 -1.456 0.000) 13.769 3.577 ( -9.118 4.819 -0.000) 10.313 3.632 ( -2.642 -2.386 -0.000) 3.560 3.736 ( -8.493 -3.866 -0.000) 9.331 3.783 ( -8.485 1.165 -0.000) 8.565 3.823 ( -2.096 0.315 -0.000) 2.120 3.890 ( -11.013 -4.811 -0.000) 12.018 3.920 ( -13.203 -9.764 -0.000) 16.421 4.063 ( 0.298 6.170 -0.000) 6.177 4.101 ( 4.099 3.720 0.000) 5.535 4.308 ( 7.895 -7.789 0.000) 11.090 4.437 ( 1.058 11.937 -0.000) 11.984 4.518 ( 8.060 12.961 -0.000) 15.263 4.707 ( -6.023 14.377 -0.000) 15.587 4.733 ( 11.436 8.388 0.000) 14.182 4.880 ( 7.394 -5.160 0.000) 9.016 4.968 ( -10.524 -5.268 -0.000) 11.769 5.096 ( -7.093 -9.537 0.000) 11.885 5.156 ( -4.210 -2.655 -0.000) 4.977 5.357 ( -1.780 -2.528 0.000) 3.092 5.457 ( -1.611 2.338 -0.000) 2.840 5.593 ( 5.752 -6.003 0.000) 8.314 5.747 ( 7.156 4.979 0.000) 8.717 5.757 ( 6.660 -3.165 0.000) 7.373 5.822 ( 8.185 -3.721 0.000) 8.991 5.950 ( 7.529 -4.750 0.000) 8.902 5.981 ( 9.826 -0.614 0.000) 9.845 6.248 ( -14.844 1.501 -0.000) 14.920 6.408 ( -8.676 2.428 -0.000) 9.009 6.438 ( -5.541 4.153 -0.000) 6.924 8.823 ( -0.232 -2.859 0.000) 2.868 8.881 ( -6.781 -13.396 0.000) 15.014 9.419 ( -1.508 8.534 -0.000) 8.666 9.610 ( -10.641 -0.817 -0.000) 10.672 9.665 ( -12.877 -2.079 -0.000) 13.044 9.671 ( -7.891 2.299 -0.000) 8.219 9.782 ( -3.772 -7.368 0.000) 8.277 9.815 ( -12.716 -2.337 -0.000) 12.929 9.832 ( -2.338 2.255 -0.000) 3.248 9.877 ( -4.442 -0.061 -0.000) 4.442 10.060 ( 0.540 6.040 -0.000) 6.064 10.153 ( -6.477 3.045 -0.000) 7.157 10.211 ( 0.986 -3.872 0.000) 3.996 10.401 ( 0.707 -12.233 0.000) 12.253 10.471 ( 6.651 -2.170 0.000) 6.996 10.551 ( 1.843 1.567 0.000) 2.419 10.623 ( 3.877 8.481 -0.000) 9.325 10.680 ( -19.704 2.182 -0.000) 19.825 10.873 ( 3.289 -6.466 0.000) 7.255 11.004 ( 5.125 1.221 0.000) 5.268 11.060 ( -4.541 -0.946 -0.000) 4.638 11.152 ( 3.237 -7.768 0.000) 8.416 11.253 ( 6.569 3.226 0.000) 7.318 11.337 ( 0.061 0.260 -0.000) 0.267 11.362 ( 7.671 -2.701 0.000) 8.133 11.563 ( -6.464 10.562 -0.000) 12.383 11.611 ( 9.859 2.832 0.000) 10.258 11.736 ( 6.090 -2.583 0.000) 6.615 11.760 ( 8.418 -3.032 0.000) 8.947 11.818 ( 5.685 0.938 0.000) 5.762 11.849 ( -3.647 -0.042 -0.000) 3.647 11.929 ( -0.753 0.454 -0.000) 0.880 12.147 ( 1.574 1.550 0.000) 2.209 12.238 ( 2.439 2.267 0.000) 3.330 12.267 ( 1.933 -0.579 0.000) 2.017 12.499 ( 9.657 1.918 0.000) 9.845 12.555 ( -4.794 -0.050 -0.000) 4.794 12.701 ( -1.276 1.514 -0.000) 1.980 12.713 ( -4.529 -2.143 -0.000) 5.010 12.778 ( -4.705 6.642 -0.000) 8.139 12.835 ( 2.781 -5.345 0.000) 6.025 12.916 ( 3.047 -1.098 0.000) 3.238 13.227 ( -5.797 8.728 -0.000) 10.478 13.324 ( -5.039 4.379 -0.000) 6.676 13.706 ( -0.898 -2.778 0.000) 2.920 13.717 ( -6.015 -7.676 0.000) 9.752 14.434 ( 12.439 2.278 0.000) 12.645 14.491 ( -0.647 1.752 -0.000) 1.868 14.669 ( 3.554 -4.067 0.000) 5.401 14.773 ( -7.240 -1.044 -0.000) 7.315 14.776 ( 9.919 2.696 0.000) 10.279 15.007 ( 3.019 2.569 0.000) 3.964 15.126 ( 4.639 -2.973 0.000) 5.510 15.235 ( -8.215 0.864 -0.000) 8.261 15.357 ( -4.394 -0.550 -0.000) 4.428 15.450 ( 0.058 3.306 -0.000) 3.307 15.865 ( 1.504 -3.746 0.000) 4.037 16.128 ( -5.413 1.834 -0.000) 5.715 16.245 ( -6.550 -1.265 -0.000) 6.671 16.778 ( 15.494 5.909 0.000) 16.583 16.890 ( 12.676 -6.483 0.000) 14.237 17.379 ( 5.477 4.832 0.000) 7.304 17.453 ( 4.776 -1.869 0.000) 5.128 17.666 ( -3.209 0.297 -0.000) 3.223 17.847 ( -4.068 -3.968 -0.000) 5.683 17.902 ( 0.250 -0.054 0.000) 0.256 17.957 ( -7.275 0.342 -0.000) 7.284 18.119 ( -2.435 1.944 -0.000) 3.115 18.335 ( -7.018 -1.016 -0.000) 7.091 18.529 ( 2.201 2.326 -0.000) 3.202 18.633 ( 4.068 -0.244 0.000) 4.075 18.668 ( 2.174 0.319 0.000) 2.197 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 25.587 0.000 10.092) 27.506 1.284 ( 24.415 0.000 10.762) 26.681 2.231 ( 44.659 0.000 9.848) 45.732 2.402 ( -3.777 0.000 -10.580) 11.234 2.588 ( -2.557 -0.000 -1.020) 2.753 2.591 ( -1.833 0.000 -5.372) 5.676 2.689 ( -1.350 -0.000 2.309) 2.675 2.760 ( -12.201 -0.000 -12.039) 17.140 2.779 ( -3.793 -0.000 4.725) 6.059 2.900 ( -14.085 -0.000 -2.780) 14.356 2.930 ( -2.232 -0.000 0.129) 2.236 2.997 ( -3.148 -0.000 0.690) 3.222 3.091 ( -2.050 -0.000 8.399) 8.646 3.112 ( -3.987 -0.000 2.188) 4.548 3.233 ( -5.110 -0.000 0.854) 5.181 3.295 ( 5.747 0.000 0.281) 5.754 3.323 ( -11.396 -0.000 2.233) 11.613 3.433 ( 11.121 0.000 -2.311) 11.359 3.508 ( 13.891 0.000 -0.752) 13.911 3.608 ( 0.837 0.000 -0.489) 0.970 3.609 ( -10.180 -0.000 -1.493) 10.289 3.726 ( -10.285 -0.000 2.362) 10.553 3.788 ( -6.035 -0.000 -1.418) 6.199 3.852 ( -5.361 -0.000 0.062) 5.361 3.858 ( -8.719 -0.000 6.374) 10.800 3.912 ( -14.197 -0.000 8.806) 16.706 4.074 ( 0.422 0.000 -4.195) 4.216 4.135 ( 4.639 0.000 -3.556) 5.845 4.206 ( 5.630 0.000 -3.757) 6.769 4.499 ( 10.364 0.000 0.437) 10.374 4.602 ( -2.473 0.000 -19.220) 19.378 4.661 ( 10.037 0.000 -3.799) 10.732 4.740 ( -1.954 0.000 -11.918) 12.078 4.834 ( 5.684 0.000 1.346) 5.841 4.909 ( -10.006 -0.000 2.534) 10.322 5.120 ( -3.555 -0.000 8.486) 9.200 5.229 ( -6.120 -0.000 13.765) 15.064 5.336 ( -3.336 0.000 -4.596) 5.679 5.454 ( 0.064 -0.000 1.096) 1.098 5.594 ( 5.662 0.000 3.182) 6.495 5.692 ( 7.237 0.000 -2.643) 7.704 5.799 ( 9.237 0.000 -0.400) 9.245 5.821 ( 4.533 0.000 3.904) 5.983 5.949 ( 8.976 0.000 5.418) 10.485 5.988 ( 9.867 0.000 1.252) 9.947 6.250 ( -15.187 -0.000 -1.094) 15.226 6.394 ( -8.313 -0.000 -4.441) 9.425 6.447 ( -5.956 -0.000 -2.827) 6.593 8.794 ( -3.413 -0.000 2.414) 4.181 8.898 ( -2.749 -0.000 12.354) 12.656 9.538 ( -5.794 -0.000 3.890) 6.979 9.550 ( -5.410 0.000 -8.558) 10.125 9.621 ( -10.249 -0.000 0.016) 10.249 9.692 ( -9.329 -0.000 0.371) 9.336 9.712 ( -5.390 -0.000 -0.318) 5.399 9.772 ( -11.599 -0.000 -1.917) 11.756 9.862 ( -5.962 -0.000 2.057) 6.307 9.880 ( -0.579 -0.000 -0.384) 0.694 10.145 ( -2.931 -0.000 0.401) 2.958 10.168 ( 1.254 0.000 1.059) 1.642 10.233 ( -6.750 -0.000 2.135) 7.080 10.362 ( -0.859 -0.000 11.375) 11.408 10.471 ( 4.153 0.000 1.513) 4.420 10.570 ( -0.172 -0.000 0.145) 0.225 10.656 ( 6.778 0.000 -4.134) 7.939 10.705 ( -9.286 -0.000 1.108) 9.352 10.829 ( 2.203 0.000 -11.289) 11.502 10.847 ( -6.071 -0.000 3.869) 7.199 11.075 ( 4.330 0.000 -1.304) 4.522 11.187 ( 1.763 0.000 -6.332) 6.573 11.265 ( -0.362 -0.000 15.826) 15.830 11.322 ( 8.590 0.000 -2.431) 8.927 11.423 ( 3.658 0.000 3.190) 4.853 11.537 ( -0.397 0.000 -4.805) 4.821 11.658 ( 7.944 0.000 -4.511) 9.135 11.716 ( -1.325 0.000 -2.085) 2.470 11.726 ( 6.877 0.000 0.346) 6.886 11.844 ( 13.980 0.000 4.564) 14.706 11.866 ( -4.408 -0.000 0.063) 4.408 11.937 ( -0.996 -0.000 1.341) 1.671 12.133 ( 0.535 0.000 -3.355) 3.397 12.212 ( 1.376 0.000 -4.847) 5.039 12.275 ( 2.195 0.000 1.402) 2.604 12.498 ( 7.276 0.000 -2.045) 7.558 12.580 ( -3.187 -0.000 2.793) 4.237 12.684 ( -5.324 -0.000 -2.998) 6.111 12.699 ( 1.178 0.000 -2.050) 2.364 12.805 ( 1.671 -0.000 2.531) 3.033 12.830 ( -4.050 -0.000 -0.100) 4.051 12.903 ( 1.821 0.000 0.189) 1.831 13.219 ( -4.932 0.000 -9.160) 10.404 13.329 ( -4.741 -0.000 -3.849) 6.106 13.678 ( -3.966 -0.000 3.556) 5.326 13.766 ( -3.240 -0.000 8.725) 9.307 14.412 ( 11.004 0.000 -4.370) 11.840 14.528 ( -2.056 -0.000 2.868) 3.529 14.596 ( 6.398 0.000 -4.783) 7.988 14.799 ( -6.411 -0.000 3.901) 7.505 14.809 ( 8.896 0.000 1.177) 8.973 14.999 ( 3.315 0.000 -3.999) 5.194 15.120 ( 4.324 0.000 2.507) 4.998 15.249 ( -8.517 -0.000 0.741) 8.549 15.342 ( -2.829 -0.000 -1.368) 3.143 15.455 ( -0.958 0.000 -2.582) 2.755 15.846 ( 1.002 -0.000 1.711) 1.983 16.150 ( -4.699 -0.000 0.675) 4.747 16.260 ( -7.679 -0.000 2.868) 8.197 16.708 ( 15.302 0.000 -8.800) 17.652 16.949 ( 14.471 0.000 8.137) 16.602 17.382 ( 4.435 0.000 -6.239) 7.654 17.440 ( 5.404 0.000 2.181) 5.828 17.661 ( -3.777 -0.000 -0.674) 3.837 17.831 ( -3.307 -0.000 1.723) 3.729 17.934 ( 0.237 -0.000 3.692) 3.700 17.958 ( -7.307 -0.000 -0.131) 7.308 18.108 ( -3.037 0.000 -3.241) 4.442 18.348 ( -7.413 -0.000 2.480) 7.817 18.506 ( 3.071 0.000 -4.496) 5.444 18.630 ( 3.624 0.000 -0.037) 3.625 18.683 ( 2.378 0.000 0.834) 2.520 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 18.956 -9.587 0.000) 21.242 1.783 ( 21.797 -13.488 0.000) 25.633 2.132 ( -5.149 16.583 -0.000) 17.364 2.297 ( -13.433 18.865 -0.000) 23.159 2.465 ( -2.064 -0.462 -0.000) 2.115 2.548 ( -0.907 3.512 -0.000) 3.627 2.744 ( -2.068 -2.695 0.000) 3.397 2.764 ( -7.360 -2.581 -0.000) 7.799 2.800 ( -5.606 -2.997 -0.000) 6.357 2.864 ( 5.126 -2.276 0.000) 5.608 2.952 ( 12.365 -4.969 0.000) 13.326 3.033 ( 0.421 -0.922 0.000) 1.013 3.073 ( -4.388 -1.305 -0.000) 4.577 3.094 ( -3.240 -3.396 0.000) 4.693 3.143 ( -5.946 -4.191 -0.000) 7.274 3.319 ( 10.566 -14.401 0.000) 17.861 3.403 ( 0.366 -1.816 0.000) 1.853 3.444 ( 3.305 2.538 0.000) 4.167 3.561 ( 6.161 -0.392 0.000) 6.174 3.619 ( -6.847 -0.167 -0.000) 6.849 3.658 ( -3.245 0.616 -0.000) 3.303 3.695 ( -6.844 -4.497 -0.000) 8.189 3.756 ( 7.655 -0.487 0.000) 7.670 3.769 ( -2.972 2.380 -0.000) 3.807 3.820 ( -8.717 -4.830 -0.000) 9.965 3.875 ( -10.856 -10.063 -0.000) 14.802 3.956 ( -1.301 7.868 -0.000) 7.975 4.012 ( -11.628 20.843 -0.000) 23.867 4.100 ( 5.871 6.136 -0.000) 8.492 4.437 ( 5.226 9.375 -0.000) 10.733 4.518 ( 8.538 -2.217 0.000) 8.821 4.656 ( 10.419 7.366 0.000) 12.760 4.773 ( 10.044 5.913 0.000) 11.655 4.906 ( -10.632 -5.392 -0.000) 11.921 4.992 ( 1.340 -6.666 0.000) 6.800 5.026 ( -4.591 9.229 -0.000) 10.308 5.209 ( 1.443 -7.598 0.000) 7.734 5.318 ( -2.545 4.332 -0.000) 5.025 5.546 ( 1.270 -13.631 0.000) 13.690 5.710 ( -1.897 -2.664 0.000) 3.270 5.775 ( 3.619 3.838 -0.000) 5.275 5.908 ( 7.551 -2.997 0.000) 8.124 5.949 ( 3.317 -1.906 0.000) 3.826 5.961 ( -10.737 -3.079 -0.000) 11.170 6.077 ( 3.999 0.391 0.000) 4.018 6.117 ( -0.321 1.240 -0.000) 1.281 6.245 ( -7.624 2.958 -0.000) 8.178 6.322 ( -0.768 3.709 -0.000) 3.788 8.913 ( -10.810 -6.727 -0.000) 12.732 8.916 ( 3.361 -6.735 0.000) 7.527 9.356 ( 2.378 -0.941 0.000) 2.557 9.427 ( -16.053 -0.750 -0.000) 16.071 9.553 ( -6.546 -4.599 -0.000) 8.001 9.586 ( -5.569 -3.849 -0.000) 6.769 9.668 ( -9.232 -2.182 -0.000) 9.487 9.794 ( -5.649 2.176 -0.000) 6.054 9.852 ( 1.114 -2.310 0.000) 2.565 9.927 ( -3.302 -17.149 0.000) 17.464 10.020 ( -4.241 4.594 -0.000) 6.252 10.022 ( -2.508 -4.583 0.000) 5.224 10.289 ( -3.535 -2.638 -0.000) 4.411 10.351 ( -12.941 -3.480 -0.000) 13.401 10.482 ( 1.279 9.053 -0.000) 9.143 10.588 ( -0.218 -4.015 0.000) 4.021 10.601 ( 6.065 -1.245 0.000) 6.191 10.634 ( 1.865 -4.963 0.000) 5.302 10.931 ( 1.327 3.725 -0.000) 3.954 11.033 ( -3.231 -4.364 0.000) 5.430 11.081 ( 4.278 -2.594 0.000) 5.003 11.217 ( -11.201 13.855 -0.000) 17.816 11.296 ( 0.415 -5.554 0.000) 5.569 11.318 ( 8.769 6.466 0.000) 10.895 11.362 ( 9.001 3.698 0.000) 9.731 11.479 ( 4.693 -1.062 0.000) 4.811 11.701 ( 5.199 -2.073 0.000) 5.597 11.748 ( -7.736 -0.506 -0.000) 7.752 11.808 ( 1.079 0.774 0.000) 1.328 11.829 ( -0.392 1.403 -0.000) 1.456 11.892 ( 3.047 2.381 0.000) 3.867 11.957 ( 4.799 -1.259 0.000) 4.961 12.201 ( 8.532 1.823 0.000) 8.724 12.264 ( 1.576 5.220 -0.000) 5.453 12.300 ( 8.309 -1.078 0.000) 8.378 12.513 ( -8.118 11.611 -0.000) 14.168 12.529 ( -0.916 -2.001 0.000) 2.201 12.589 ( 5.477 -0.418 0.000) 5.493 12.688 ( -5.609 -3.548 -0.000) 6.637 12.730 ( 2.976 1.062 0.000) 3.160 12.905 ( -0.672 1.723 -0.000) 1.850 12.998 ( 6.618 0.832 0.000) 6.670 13.101 ( 2.700 2.046 0.000) 3.388 13.174 ( -4.832 6.536 -0.000) 8.129 13.722 ( -7.802 -6.701 -0.000) 10.285 13.754 ( -1.492 -5.783 0.000) 5.972 14.470 ( 0.854 1.730 -0.000) 1.929 14.543 ( 10.495 4.806 0.000) 11.543 14.656 ( -6.540 0.136 -0.000) 6.541 14.780 ( 0.063 -3.583 0.000) 3.583 14.868 ( 10.136 4.618 0.000) 11.138 15.003 ( 3.074 4.034 -0.000) 5.072 15.140 ( -6.424 -3.117 -0.000) 7.140 15.235 ( 3.981 -3.708 0.000) 5.440 15.294 ( -4.441 0.798 -0.000) 4.512 15.395 ( -0.196 3.909 -0.000) 3.914 15.973 ( 4.200 -5.031 0.000) 6.554 16.020 ( -5.194 2.740 -0.000) 5.872 16.195 ( -7.596 -5.769 -0.000) 9.538 16.850 ( 13.392 13.128 0.000) 18.753 17.144 ( 10.070 -6.068 0.000) 11.757 17.364 ( 1.950 5.788 -0.000) 6.107 17.532 ( 2.236 -2.423 0.000) 3.297 17.609 ( -2.428 2.388 -0.000) 3.405 17.849 ( -3.852 -4.222 0.000) 5.715 17.866 ( -5.621 -0.657 -0.000) 5.659 17.925 ( 1.401 -2.246 0.000) 2.647 18.055 ( -2.689 1.848 -0.000) 3.263 18.276 ( -6.222 -4.463 -0.000) 7.657 18.513 ( 3.057 4.722 -0.000) 5.625 18.683 ( 1.564 1.461 0.000) 2.140 18.687 ( 3.469 0.410 0.000) 3.493 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 22.848 -5.413 5.757) 24.176 1.680 ( 23.018 -7.202 6.494) 24.977 2.332 ( -3.806 5.584 -7.315) 9.959 2.382 ( -4.135 9.760 -5.573) 11.975 2.539 ( -9.769 10.812 -3.666) 15.026 2.584 ( -6.262 2.226 -9.602) 11.677 2.593 ( -3.898 4.999 -6.044) 8.759 2.666 ( -6.031 1.132 -4.590) 7.663 2.767 ( -1.339 -4.718 5.982) 7.735 2.871 ( 22.463 -4.020 6.531) 23.736 2.945 ( 1.012 -5.008 2.741) 5.798 3.005 ( -4.000 -4.238 -0.358) 5.838 3.073 ( -4.137 -4.414 3.770) 7.128 3.131 ( -2.184 -1.480 8.314) 8.723 3.157 ( 0.928 -7.721 9.646) 12.390 3.205 ( -6.647 -4.923 4.670) 9.499 3.374 ( 0.266 -1.050 -0.507) 1.197 3.464 ( -4.761 -0.256 0.293) 4.777 3.558 ( 4.733 1.406 -1.861) 5.276 3.624 ( -2.188 -1.901 0.106) 2.901 3.643 ( 2.924 1.010 1.026) 3.260 3.684 ( -4.080 -3.331 2.611) 5.879 3.703 ( -6.334 -0.672 3.888) 7.462 3.753 ( 1.011 -4.213 3.338) 5.470 3.790 ( -6.650 -4.877 3.576) 8.989 3.819 ( -0.201 2.397 -4.128) 4.778 4.031 ( 1.390 7.449 -5.552) 9.394 4.160 ( 3.615 3.900 -2.786) 6.003 4.326 ( -1.223 -7.952 -14.311) 16.418 4.410 ( -9.736 23.801 6.761) 26.590 4.549 ( -2.971 0.717 -12.315) 12.689 4.623 ( 8.862 5.816 -5.214) 11.813 4.738 ( 10.370 4.544 -0.963) 11.362 4.862 ( 4.666 2.153 -2.613) 5.765 4.982 ( 6.099 -2.904 -8.161) 10.594 5.123 ( -2.284 1.005 2.852) 3.790 5.184 ( -4.296 -3.947 16.034) 17.063 5.336 ( -2.375 -10.581 -2.402) 11.107 5.433 ( -2.692 1.097 6.469) 7.092 5.669 ( 2.155 -1.961 0.838) 3.032 5.800 ( 4.707 -3.068 -2.163) 6.021 5.863 ( -0.231 -1.267 3.860) 4.069 5.936 ( 6.844 -1.489 0.003) 7.005 5.964 ( -8.481 0.570 3.992) 9.391 6.070 ( 0.081 2.811 -3.104) 4.189 6.151 ( 6.865 -1.555 1.599) 7.219 6.252 ( -9.313 2.045 -3.497) 10.156 6.357 ( -3.595 1.951 -1.454) 4.342 8.811 ( -4.464 -8.222 3.605) 10.026 8.916 ( -0.296 -5.321 10.386) 11.674 9.364 ( -15.605 -2.238 -3.606) 16.172 9.433 ( -3.555 5.531 5.268) 8.425 9.502 ( -9.888 -3.509 0.812) 10.523 9.569 ( -10.738 -1.611 2.667) 11.181 9.642 ( -7.084 -2.296 0.829) 7.493 9.717 ( -4.783 -8.901 -0.573) 10.121 9.827 ( -2.266 -2.224 4.055) 5.150 9.884 ( 1.128 0.587 2.478) 2.785 10.016 ( -8.418 2.994 1.234) 9.019 10.129 ( -7.773 0.128 4.857) 9.167 10.217 ( -0.109 -4.004 -2.126) 4.534 10.330 ( -7.448 -0.249 2.747) 7.943 10.462 ( -0.909 0.071 -3.979) 4.082 10.557 ( -1.061 -0.341 -0.322) 1.160 10.641 ( 2.115 2.358 4.370) 5.397 10.656 ( 1.196 0.210 2.863) 3.109 10.875 ( 1.888 -4.244 -2.306) 5.186 10.966 ( 5.783 -6.966 -2.258) 9.331 11.091 ( -5.724 -0.594 2.973) 6.477 11.248 ( 4.645 -1.456 -7.445) 8.895 11.296 ( 5.219 0.681 7.067) 8.812 11.375 ( -8.143 7.258 -0.658) 10.928 11.407 ( 4.982 5.109 -4.495) 8.434 11.513 ( 5.522 -2.373 3.094) 6.760 11.652 ( 1.537 4.408 -4.500) 6.484 11.756 ( -2.438 0.093 0.092) 2.442 11.791 ( 0.850 -2.575 -0.802) 2.828 11.860 ( 3.299 1.350 -1.214) 3.766 11.881 ( 4.113 0.843 -3.112) 5.226 12.006 ( 3.446 2.266 6.469) 7.672 12.190 ( 9.576 1.943 -5.793) 11.360 12.267 ( 8.575 0.400 -3.211) 9.166 12.335 ( 3.580 -0.634 1.851) 4.080 12.490 ( -2.632 0.078 -2.036) 3.329 12.582 ( 2.006 3.655 -2.766) 5.003 12.635 ( -4.531 -0.425 -1.986) 4.965 12.673 ( -5.037 2.769 2.262) 6.177 12.755 ( 3.857 3.728 -0.527) 5.390 12.860 ( 1.902 -2.765 -2.688) 4.300 12.988 ( 6.894 -1.205 0.334) 7.006 13.132 ( 0.025 4.876 -4.581) 6.691 13.241 ( -4.162 3.818 -2.783) 6.296 13.647 ( -6.336 -5.069 3.629) 8.889 13.737 ( -3.760 -3.290 6.021) 7.824 14.480 ( 0.303 1.092 -0.285) 1.169 14.532 ( 6.286 3.346 -5.621) 9.072 14.702 ( 3.036 -1.030 -1.267) 3.448 14.731 ( -1.485 -1.462 3.201) 3.820 14.928 ( 9.817 2.379 -0.193) 10.103 15.036 ( 3.419 1.918 -2.710) 4.766 15.130 ( -7.834 -0.226 1.419) 7.965 15.190 ( 3.219 -2.638 1.205) 4.333 15.306 ( -2.538 -0.018 0.855) 2.678 15.420 ( -1.737 2.006 -2.680) 3.771 15.909 ( 2.811 -4.576 1.615) 5.608 16.070 ( -4.803 1.522 2.544) 5.644 16.154 ( -7.530 -0.863 0.574) 7.601 16.907 ( 15.375 4.390 -8.944) 18.321 17.147 ( 12.592 -0.702 6.639) 14.252 17.431 ( 2.793 0.849 -4.349) 5.238 17.476 ( 1.810 2.228 -0.584) 2.929 17.622 ( -1.674 -0.796 -0.593) 1.946 17.805 ( -3.795 -2.973 2.015) 5.225 17.862 ( -6.368 -0.362 0.536) 6.401 17.936 ( 0.071 -0.256 3.852) 3.861 18.052 ( -3.922 0.280 -2.610) 4.720 18.250 ( -7.827 -2.114 3.015) 8.650 18.553 ( 4.436 1.572 -2.924) 5.541 18.654 ( 2.388 2.491 -2.306) 4.150 18.721 ( 2.994 0.058 0.660) 3.066 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 19.501 0.000 9.685) 21.774 1.758 ( 20.498 0.000 12.592) 24.057 2.142 ( -4.520 0.000 -15.467) 16.114 2.309 ( -13.851 0.000 -20.212) 24.502 2.493 ( -2.956 -0.000 -1.974) 3.555 2.526 ( -0.025 0.000 -1.873) 1.873 2.730 ( -1.095 -0.000 5.478) 5.586 2.750 ( -5.353 -0.000 3.247) 6.261 2.761 ( -4.724 -0.000 2.413) 5.305 2.929 ( -1.545 -0.000 4.190) 4.466 2.943 ( -3.572 -0.000 -1.946) 4.068 2.952 ( 18.919 0.000 7.432) 20.326 3.094 ( -4.772 -0.000 4.818) 6.781 3.160 ( -7.404 -0.000 -1.810) 7.622 3.199 ( 11.646 0.000 8.385) 14.350 3.218 ( -4.029 -0.000 -1.177) 4.198 3.420 ( 2.260 -0.000 10.428) 10.670 3.486 ( -9.019 -0.000 2.663) 9.404 3.544 ( 7.610 0.000 -0.833) 7.655 3.616 ( 5.157 0.000 -0.449) 5.177 3.677 ( -4.372 -0.000 -3.364) 5.516 3.688 ( -0.470 -0.000 3.120) 3.156 3.729 ( 7.292 0.000 0.487) 7.308 3.785 ( -5.015 -0.000 0.880) 5.092 3.833 ( -9.160 -0.000 6.459) 11.209 3.856 ( -13.855 -0.000 12.460) 18.634 3.950 ( -11.451 0.000 -22.333) 25.098 3.995 ( 0.513 0.000 -8.954) 8.969 4.111 ( 5.311 0.000 -7.576) 9.252 4.390 ( 7.011 0.000 -6.246) 9.390 4.637 ( 3.264 0.000 -10.314) 10.818 4.689 ( 9.539 0.000 -9.183) 13.241 4.727 ( 10.698 0.000 6.628) 12.585 4.834 ( -3.918 -0.000 -0.246) 3.926 4.903 ( -1.799 -0.000 6.254) 6.507 5.157 ( -7.184 -0.000 -6.960) 10.003 5.220 ( 2.427 -0.000 4.902) 5.470 5.287 ( -3.060 -0.000 1.355) 3.347 5.579 ( 0.431 -0.000 14.421) 14.427 5.702 ( 5.145 0.000 1.186) 5.280 5.721 ( -2.915 -0.000 -2.449) 3.807 5.906 ( 9.068 0.000 -1.587) 9.205 5.923 ( -0.530 -0.000 5.185) 5.212 6.041 ( -11.687 -0.000 2.774) 12.011 6.084 ( 4.508 0.000 -1.639) 4.797 6.110 ( 3.410 0.000 1.670) 3.797 6.208 ( -5.993 -0.000 -5.254) 7.970 6.335 ( -2.254 0.000 -3.284) 3.984 8.826 ( -1.893 -0.000 7.421) 7.659 9.017 ( -4.536 -0.000 6.632) 8.035 9.317 ( -7.057 -0.000 1.028) 7.131 9.466 ( -8.722 -0.000 -1.732) 8.892 9.600 ( -10.624 -0.000 2.018) 10.814 9.607 ( -9.062 -0.000 5.569) 10.636 9.639 ( -4.044 -0.000 0.766) 4.116 9.656 ( 2.478 -0.000 7.801) 8.185 9.877 ( -3.422 -0.000 5.020) 6.076 9.916 ( 3.155 0.000 2.245) 3.872 10.101 ( -9.227 -0.000 3.808) 9.982 10.128 ( -14.359 -0.000 3.553) 14.792 10.159 ( -0.189 -0.000 0.769) 0.792 10.420 ( -6.195 -0.000 2.113) 6.545 10.428 ( 1.273 0.000 -3.929) 4.130 10.583 ( -0.730 -0.000 2.463) 2.569 10.642 ( 0.990 0.000 0.236) 1.017 10.719 ( -4.315 -0.000 1.536) 4.580 10.872 ( 6.475 0.000 -1.708) 6.697 10.883 ( 10.742 0.000 7.393) 13.040 11.077 ( -1.247 0.000 -1.473) 1.930 11.142 ( 2.401 0.000 -4.903) 5.459 11.356 ( 6.895 0.000 -7.689) 10.328 11.382 ( -6.576 -0.000 -2.600) 7.071 11.450 ( 3.350 0.000 -8.579) 9.209 11.470 ( 1.768 -0.000 8.166) 8.356 11.669 ( 0.284 -0.000 0.580) 0.646 11.753 ( 2.978 -0.000 3.314) 4.456 11.790 ( 2.063 0.000 0.732) 2.189 11.825 ( -6.055 -0.000 -3.374) 6.931 11.862 ( 4.036 0.000 -0.849) 4.124 12.067 ( -0.989 0.000 -6.419) 6.495 12.155 ( 12.802 0.000 2.129) 12.978 12.248 ( 10.054 0.000 2.453) 10.349 12.288 ( 1.240 0.000 -4.422) 4.593 12.443 ( -3.464 0.000 -5.741) 6.705 12.573 ( -1.758 0.000 -3.296) 3.735 12.647 ( -0.681 -0.000 4.510) 4.561 12.669 ( -1.090 0.000 -3.170) 3.352 12.780 ( -1.849 0.000 -3.061) 3.577 12.825 ( 2.700 0.000 1.693) 3.186 12.997 ( 7.308 0.000 1.626) 7.486 13.092 ( 0.912 0.000 -5.049) 5.131 13.198 ( -3.865 0.000 -5.650) 6.845 13.694 ( -4.800 -0.000 7.046) 8.525 13.799 ( -5.904 -0.000 4.807) 7.613 14.458 ( 4.885 0.000 -3.622) 6.081 14.571 ( -0.140 -0.000 5.083) 5.085 14.596 ( 6.170 0.000 -7.995) 10.099 14.792 ( -3.409 -0.000 4.172) 5.388 14.907 ( 6.793 0.000 -4.883) 8.366 14.986 ( 4.547 0.000 -4.300) 6.258 15.157 ( -7.444 -0.000 2.673) 7.910 15.213 ( 2.288 -0.000 3.867) 4.493 15.307 ( -0.641 0.000 -0.886) 1.093 15.386 ( -1.151 0.000 -3.482) 3.667 15.915 ( 2.855 -0.000 3.829) 4.776 16.088 ( -3.594 -0.000 -2.469) 4.360 16.199 ( -9.424 -0.000 6.632) 11.524 16.801 ( 16.201 0.000 -10.068) 19.075 17.228 ( 11.408 0.000 4.570) 12.289 17.316 ( -0.916 0.000 -7.254) 7.312 17.536 ( 3.787 0.000 2.043) 4.303 17.594 ( -3.403 -0.000 -1.240) 3.621 17.825 ( -2.361 -0.000 3.377) 4.120 17.874 ( -5.539 -0.000 1.576) 5.759 17.994 ( 0.997 -0.000 3.368) 3.513 18.007 ( -4.017 -0.000 -3.395) 5.259 18.289 ( -7.267 -0.000 4.141) 8.364 18.496 ( 4.679 0.000 -4.346) 6.387 18.670 ( 2.653 0.000 -0.698) 2.743 18.709 ( 1.760 0.000 -1.587) 2.370 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 7.609 4.615 2.098) 9.143 2.007 ( 3.057 8.519 3.652) 9.760 2.147 ( 5.975 3.354 -1.522) 7.020 2.188 ( 5.839 5.192 2.471) 8.195 2.365 ( -0.279 -1.702 -9.748) 9.899 2.486 ( -2.954 0.080 -12.059) 12.416 2.559 ( 0.343 -1.375 -6.479) 6.632 2.590 ( -1.378 0.042 -8.422) 8.534 2.801 ( -5.278 -5.866 7.558) 10.927 2.922 ( -2.697 -1.984 4.232) 5.396 2.977 ( -4.931 -4.009 1.897) 6.632 3.041 ( -3.725 -3.441 2.954) 5.868 3.097 ( -5.894 -1.930 9.726) 11.535 3.142 ( -3.383 -6.393 7.854) 10.677 3.151 ( -1.565 -7.158 3.993) 8.345 3.374 ( -2.764 -4.257 3.376) 6.096 3.441 ( -6.814 2.327 -0.096) 7.201 3.473 ( -1.127 -3.272 -0.874) 3.569 3.606 ( 4.385 4.214 3.365) 6.951 3.633 ( -5.858 -2.263 5.970) 8.665 3.667 ( -0.730 -1.130 0.112) 1.350 3.689 ( -6.368 -7.540 3.032) 10.324 3.710 ( -1.526 -1.488 1.783) 2.779 3.729 ( 8.126 -1.576 -0.932) 8.330 3.785 ( 9.331 1.080 -1.237) 9.475 3.811 ( 0.162 10.608 -1.310) 10.690 3.960 ( 1.270 10.115 1.102) 10.254 4.013 ( 8.175 2.762 0.654) 8.654 4.151 ( 3.734 3.944 -3.026) 6.217 4.374 ( -8.182 -10.227 -24.835) 28.077 4.509 ( 4.801 6.651 -0.438) 8.214 4.703 ( 5.760 5.110 -1.787) 7.905 4.799 ( 6.370 4.247 -2.955) 8.206 4.895 ( 6.794 4.616 -5.413) 9.837 4.940 ( 1.916 9.399 -0.895) 9.634 5.130 ( 0.491 -1.524 -6.465) 6.661 5.213 ( 0.116 -4.329 13.733) 14.399 5.358 ( -5.852 0.558 8.472) 10.312 5.525 ( -3.011 -11.355 -3.274) 12.195 5.609 ( -10.336 -4.756 2.541) 11.658 5.810 ( -1.679 0.174 5.917) 6.153 5.878 ( -2.849 -4.234 -0.256) 5.110 5.971 ( -0.170 -2.468 4.128) 4.813 5.991 ( 4.513 5.550 -4.827) 8.630 6.066 ( -3.294 -3.918 -0.816) 5.183 6.101 ( 1.937 2.905 -3.989) 5.302 6.236 ( 2.293 2.730 3.166) 4.767 6.313 ( 0.408 0.166 -1.916) 1.966 8.829 ( -7.332 -5.551 5.907) 10.930 9.014 ( -0.896 -4.966 9.237) 10.526 9.201 ( -11.989 -7.766 -1.149) 14.330 9.395 ( -1.028 -4.501 4.116) 6.185 9.466 ( -7.488 -7.575 0.553) 10.665 9.485 ( -5.416 -4.766 -0.087) 7.215 9.626 ( -1.820 -3.150 5.721) 6.780 9.716 ( -6.777 -0.158 0.799) 6.826 9.840 ( -4.813 -7.089 1.667) 8.729 9.908 ( -4.104 -8.331 5.284) 10.685 9.943 ( -3.775 -2.543 0.132) 4.553 10.039 ( -4.817 -5.612 4.439) 8.625 10.215 ( -0.948 2.749 4.139) 5.058 10.314 ( 0.772 -4.214 -3.330) 5.426 10.434 ( -4.374 -0.905 -5.489) 7.077 10.541 ( 3.414 4.351 0.401) 5.545 10.624 ( 1.847 -0.984 -4.979) 5.400 10.751 ( 1.390 -1.076 10.036) 10.189 10.939 ( -10.730 -4.214 -0.522) 11.540 10.991 ( 2.039 0.383 7.323) 7.611 11.108 ( -7.590 4.997 0.655) 9.111 11.144 ( 5.589 -5.654 -3.184) 8.564 11.283 ( 2.318 2.063 0.819) 3.209 11.382 ( 3.189 -0.454 -5.335) 6.232 11.432 ( 6.480 6.574 -5.093) 10.543 11.568 ( 0.151 2.613 -0.893) 2.766 11.631 ( 3.272 1.701 -0.719) 3.758 11.746 ( -1.032 -3.414 1.763) 3.978 11.770 ( -2.536 0.165 -2.151) 3.329 11.882 ( 2.910 5.148 3.423) 6.833 11.925 ( 4.220 5.606 -2.850) 7.573 12.005 ( 3.076 -1.857 -4.402) 5.683 12.295 ( 7.252 5.976 -1.961) 9.599 12.324 ( 2.837 6.710 1.913) 7.532 12.386 ( 3.746 0.990 -3.070) 4.943 12.443 ( 0.240 5.102 3.249) 6.053 12.540 ( 0.805 -0.784 -1.887) 2.196 12.559 ( -0.000 -1.169 -5.952) 6.066 12.641 ( -2.404 -3.389 -1.040) 4.283 12.793 ( 5.325 3.509 0.389) 6.389 12.863 ( -0.033 3.193 -3.341) 4.621 13.074 ( 4.465 2.109 -0.818) 5.005 13.117 ( -1.326 5.542 -1.005) 5.787 13.145 ( 4.230 -0.896 -2.198) 4.850 13.635 ( -6.722 -6.324 3.115) 9.741 13.745 ( -4.478 -5.289 3.919) 7.961 14.482 ( 2.106 1.394 -0.650) 2.608 14.529 ( 0.249 1.685 -4.922) 5.208 14.709 ( 3.720 3.101 2.960) 5.676 14.767 ( -0.245 0.406 -1.745) 1.808 14.997 ( 6.626 5.324 -0.345) 8.507 15.037 ( 3.083 4.023 -2.097) 5.485 15.073 ( -4.358 -4.982 1.430) 6.772 15.240 ( -1.855 -0.064 0.442) 1.908 15.301 ( 1.733 -0.792 2.027) 2.782 15.367 ( -0.952 0.261 -2.232) 2.441 15.982 ( -3.493 2.464 3.931) 5.807 16.027 ( 2.260 -5.816 0.956) 6.313 16.089 ( -6.526 -4.652 -0.838) 8.058 16.970 ( 11.606 13.079 -6.919) 18.805 17.315 ( 7.881 -0.338 3.539) 8.646 17.375 ( -0.788 7.041 0.880) 7.139 17.483 ( -0.918 -2.015 -6.568) 6.931 17.618 ( 0.904 1.612 1.520) 2.393 17.804 ( -3.985 -2.403 1.332) 4.840 17.808 ( -2.796 -4.130 1.124) 5.113 17.962 ( 1.068 -2.753 1.797) 3.457 17.998 ( -3.657 -0.298 -0.506) 3.704 18.210 ( -5.747 -6.083 2.888) 8.852 18.570 ( 4.646 5.135 0.096) 6.925 18.651 ( 1.642 1.468 -5.380) 5.813 18.747 ( 1.948 1.764 0.477) 2.671 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 25.904 0.000 0.000) 25.904 1.574 ( 25.765 0.000 0.000) 25.765 2.447 ( -2.946 -0.000 -0.000) 2.946 2.555 ( -4.097 -0.000 -0.000) 4.097 2.629 ( -3.348 -0.000 -0.000) 3.348 2.634 ( -3.940 -0.000 -0.000) 3.940 2.666 ( -3.118 -0.000 -0.000) 3.118 2.690 ( -9.588 -0.000 -0.000) 9.588 2.708 ( -10.346 -0.000 -0.000) 10.346 2.824 ( 40.541 0.000 0.000) 40.541 2.896 ( -4.953 -0.000 -0.000) 4.953 2.942 ( -3.595 -0.000 -0.000) 3.595 2.965 ( -1.816 -0.000 -0.000) 1.816 3.044 ( -4.276 -0.000 -0.000) 4.276 3.095 ( -9.829 -0.000 -0.000) 9.829 3.109 ( -10.493 -0.000 -0.000) 10.493 3.385 ( -0.093 -0.000 -0.000) 0.093 3.474 ( -10.743 -0.000 -0.000) 10.743 3.588 ( 0.781 0.000 0.000) 0.781 3.591 ( -13.811 -0.000 -0.000) 13.811 3.602 ( 0.440 0.000 0.000) 0.440 3.636 ( -3.883 -0.000 -0.000) 3.883 3.683 ( -1.766 -0.000 -0.000) 1.766 3.696 ( -1.472 -0.000 -0.000) 1.472 3.734 ( 15.690 0.000 0.000) 15.690 3.883 ( 1.695 0.000 0.000) 1.695 4.155 ( 2.103 0.000 0.000) 2.103 4.191 ( 3.996 0.000 0.000) 3.996 4.342 ( 7.201 0.000 0.000) 7.201 4.601 ( 3.618 0.000 0.000) 3.618 4.741 ( -9.844 -0.000 -0.000) 9.844 4.776 ( 7.141 0.000 0.000) 7.141 4.792 ( -9.012 -0.000 -0.000) 9.012 4.859 ( -0.208 -0.000 -0.000) 0.208 4.886 ( -0.026 -0.000 -0.000) 0.026 4.998 ( 1.240 0.000 0.000) 1.240 5.015 ( 10.167 0.000 0.000) 10.167 5.318 ( -4.201 -0.000 -0.000) 4.201 5.450 ( -3.567 -0.000 -0.000) 3.567 5.616 ( 4.621 0.000 0.000) 4.621 5.774 ( 3.442 0.000 0.000) 3.442 5.852 ( 1.878 0.000 0.000) 1.878 5.919 ( -15.270 -0.000 -0.000) 15.270 5.931 ( 7.811 0.000 0.000) 7.811 6.121 ( 9.184 0.000 0.000) 9.184 6.132 ( 3.956 0.000 0.000) 3.956 6.289 ( -10.434 -0.000 -0.000) 10.434 6.383 ( -5.305 -0.000 -0.000) 5.305 8.719 ( -3.657 -0.000 -0.000) 3.657 8.798 ( 0.700 0.000 0.000) 0.700 9.380 ( -19.324 -0.000 -0.000) 19.324 9.434 ( -6.200 -0.000 -0.000) 6.200 9.465 ( -10.740 -0.000 -0.000) 10.740 9.524 ( -11.889 -0.000 -0.000) 11.889 9.624 ( -9.927 -0.000 -0.000) 9.927 9.642 ( -5.823 -0.000 -0.000) 5.823 9.794 ( -1.345 -0.000 -0.000) 1.345 9.888 ( 0.735 0.000 0.000) 0.735 10.072 ( -14.189 -0.000 -0.000) 14.189 10.118 ( -3.626 -0.000 -0.000) 3.626 10.204 ( 0.139 0.000 0.000) 0.139 10.265 ( 1.126 0.000 0.000) 1.126 10.479 ( -6.886 -0.000 -0.000) 6.886 10.542 ( -1.531 -0.000 -0.000) 1.531 10.545 ( 5.969 0.000 0.000) 5.969 10.699 ( -2.375 -0.000 -0.000) 2.375 10.925 ( 6.866 0.000 0.000) 6.866 10.954 ( -9.771 -0.000 -0.000) 9.771 10.989 ( -3.555 -0.000 -0.000) 3.555 11.233 ( 12.358 0.000 0.000) 12.358 11.356 ( 5.066 0.000 0.000) 5.066 11.368 ( 5.644 0.000 0.000) 5.644 11.473 ( 8.863 0.000 0.000) 8.863 11.479 ( -14.917 -0.000 -0.000) 14.917 11.739 ( -5.975 -0.000 -0.000) 5.975 11.756 ( 2.519 0.000 0.000) 2.519 11.773 ( 4.812 0.000 0.000) 4.812 11.886 ( -0.713 -0.000 -0.000) 0.713 11.906 ( 9.983 0.000 0.000) 9.983 11.953 ( 4.309 0.000 0.000) 4.309 12.243 ( 10.954 0.000 0.000) 10.954 12.317 ( 5.974 0.000 0.000) 5.974 12.319 ( 5.053 0.000 0.000) 5.053 12.496 ( -2.652 -0.000 -0.000) 2.652 12.629 ( 2.834 0.000 0.000) 2.834 12.651 ( -3.059 -0.000 -0.000) 3.059 12.687 ( -1.259 -0.000 -0.000) 1.259 12.798 ( 1.820 0.000 0.000) 1.820 12.843 ( 3.866 0.000 0.000) 3.866 12.965 ( 6.429 0.000 0.000) 6.429 13.223 ( -3.581 -0.000 -0.000) 3.581 13.295 ( -4.201 -0.000 -0.000) 4.201 13.573 ( -5.866 -0.000 -0.000) 5.866 13.656 ( -2.946 -0.000 -0.000) 2.946 14.474 ( -2.021 -0.000 -0.000) 2.021 14.620 ( 11.355 0.000 0.000) 11.355 14.657 ( -8.006 -0.000 -0.000) 8.006 14.726 ( 6.680 0.000 0.000) 6.680 14.956 ( 12.092 0.000 0.000) 12.092 15.081 ( 4.306 0.000 0.000) 4.306 15.123 ( -8.408 -0.000 -0.000) 8.408 15.155 ( 2.972 0.000 0.000) 2.972 15.296 ( -3.687 -0.000 -0.000) 3.687 15.458 ( -1.723 -0.000 -0.000) 1.723 15.860 ( 2.378 0.000 0.000) 2.378 16.062 ( -5.818 -0.000 -0.000) 5.818 16.143 ( -7.287 -0.000 -0.000) 7.287 17.042 ( 14.292 0.000 0.000) 14.292 17.051 ( 16.708 0.000 0.000) 16.708 17.493 ( 2.475 0.000 0.000) 2.475 17.506 ( 5.568 0.000 0.000) 5.568 17.607 ( -4.185 -0.000 -0.000) 4.185 17.758 ( -4.129 -0.000 -0.000) 4.129 17.856 ( -7.021 -0.000 -0.000) 7.021 17.899 ( -0.373 -0.000 -0.000) 0.373 18.079 ( -4.722 -0.000 -0.000) 4.722 18.209 ( -9.187 -0.000 -0.000) 9.187 18.602 ( 4.952 0.000 0.000) 4.952 18.683 ( 3.486 0.000 0.000) 3.486 18.708 ( 2.570 0.000 0.000) 2.570 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 21.951 -2.988 0.000) 22.153 1.956 ( 21.396 -5.381 0.000) 22.063 2.305 ( -3.609 14.055 -0.000) 14.511 2.373 ( -9.972 14.462 -0.000) 17.567 2.430 ( -2.786 0.177 -0.000) 2.792 2.576 ( -1.973 3.392 -0.000) 3.924 2.602 ( -6.495 -3.863 -0.000) 7.557 2.656 ( -4.727 -3.152 -0.000) 5.682 2.671 ( -4.712 -4.008 -0.000) 6.186 2.851 ( -1.505 -1.108 -0.000) 1.869 2.917 ( -5.907 -1.700 -0.000) 6.146 2.969 ( -3.104 -4.627 0.000) 5.572 2.972 ( -7.338 -3.776 -0.000) 8.253 3.007 ( -3.454 -3.031 -0.000) 4.595 3.016 ( -4.333 -5.115 0.000) 6.703 3.307 ( -5.240 -0.700 -0.000) 5.286 3.393 ( -6.755 -6.055 -0.000) 9.071 3.415 ( 9.795 -9.756 0.000) 13.825 3.467 ( -11.140 -0.438 -0.000) 11.148 3.513 ( -12.132 -7.609 -0.000) 14.321 3.566 ( 13.612 -6.368 0.000) 15.028 3.698 ( 9.023 1.769 0.000) 9.195 3.742 ( 8.059 2.985 0.000) 8.594 3.769 ( 10.246 5.576 0.000) 11.665 3.878 ( 2.096 4.314 -0.000) 4.796 3.948 ( 12.060 0.965 0.000) 12.099 4.102 ( 1.451 9.484 -0.000) 9.595 4.208 ( -0.785 8.309 -0.000) 8.346 4.236 ( -4.921 21.477 -0.000) 22.034 4.480 ( 3.276 -6.615 0.000) 7.382 4.674 ( 0.247 9.383 -0.000) 9.387 4.701 ( -7.370 -3.304 -0.000) 8.076 4.831 ( 3.527 -5.164 0.000) 6.254 4.873 ( 0.671 -1.106 0.000) 1.293 5.039 ( 9.211 -2.745 0.000) 9.612 5.073 ( 1.450 3.384 -0.000) 3.681 5.141 ( 3.803 -2.822 0.000) 4.736 5.310 ( -0.728 -5.759 0.000) 5.804 5.360 ( -4.723 -1.751 -0.000) 5.037 5.598 ( -16.903 1.890 -0.000) 17.008 5.736 ( -2.609 -5.234 0.000) 5.848 5.840 ( -2.857 -0.628 -0.000) 2.925 5.866 ( 1.808 -6.008 0.000) 6.274 6.010 ( 0.468 -1.912 0.000) 1.969 6.122 ( -3.919 4.828 -0.000) 6.219 6.198 ( 5.361 3.465 0.000) 6.384 6.226 ( 3.722 0.957 0.000) 3.843 6.331 ( -0.974 0.103 -0.000) 0.979 8.716 ( -4.251 -4.804 0.000) 6.415 8.858 ( 1.815 -5.647 0.000) 5.932 9.138 ( -17.437 -3.257 -0.000) 17.738 9.320 ( -5.529 -0.883 -0.000) 5.599 9.365 ( -8.088 -4.769 -0.000) 9.390 9.404 ( -9.695 -4.573 -0.000) 10.720 9.543 ( -3.840 -1.890 -0.000) 4.280 9.650 ( -5.076 -11.142 0.000) 12.243 9.745 ( -11.136 2.633 -0.000) 11.443 9.853 ( -1.414 -3.182 0.000) 3.482 9.911 ( 0.494 3.079 -0.000) 3.118 10.040 ( -2.725 3.828 -0.000) 4.699 10.211 ( -1.184 0.844 -0.000) 1.454 10.284 ( 1.754 -2.691 0.000) 3.212 10.507 ( -0.904 -5.021 0.000) 5.102 10.514 ( -2.002 1.399 -0.000) 2.443 10.629 ( 3.257 -1.950 0.000) 3.797 10.664 ( 0.009 1.157 -0.000) 1.157 10.830 ( -11.982 -6.628 -0.000) 13.693 10.936 ( -1.551 0.032 -0.000) 1.551 11.038 ( -0.516 -9.550 0.000) 9.564 11.192 ( -14.835 5.112 -0.000) 15.691 11.336 ( 8.081 5.503 0.000) 9.777 11.452 ( 5.184 -0.049 0.000) 5.184 11.528 ( 11.349 -2.275 0.000) 11.575 11.545 ( 2.416 2.828 -0.000) 3.719 11.659 ( -2.849 0.733 -0.000) 2.942 11.723 ( -1.203 3.321 -0.000) 3.532 11.839 ( -2.686 1.343 -0.000) 3.003 11.860 ( 3.178 -1.205 0.000) 3.399 12.000 ( 2.135 -0.945 0.000) 2.335 12.021 ( 7.766 3.639 0.000) 8.576 12.358 ( 6.959 3.479 0.000) 7.780 12.379 ( 5.233 2.721 0.000) 5.898 12.419 ( 9.389 0.048 0.000) 9.389 12.508 ( 1.500 -2.386 0.000) 2.819 12.559 ( -4.014 7.204 -0.000) 8.247 12.603 ( -3.226 0.381 -0.000) 3.248 12.678 ( 4.906 3.897 0.000) 6.265 12.830 ( 5.428 3.447 0.000) 6.430 12.905 ( 0.741 -1.537 0.000) 1.706 13.083 ( 6.532 -1.509 0.000) 6.704 13.171 ( 1.800 2.942 -0.000) 3.449 13.205 ( -2.916 5.110 -0.000) 5.884 13.536 ( -5.709 -4.891 -0.000) 7.517 13.634 ( -4.824 -4.693 -0.000) 6.730 14.466 ( -0.637 -1.652 0.000) 1.770 14.555 ( -6.712 -0.856 -0.000) 6.767 14.743 ( 9.163 3.199 0.000) 9.706 14.811 ( 4.772 1.208 0.000) 4.923 15.019 ( -6.205 -1.109 -0.000) 6.303 15.076 ( 8.603 4.134 0.000) 9.545 15.112 ( 4.697 4.235 0.000) 6.324 15.237 ( 4.389 -3.971 0.000) 5.919 15.248 ( -3.056 0.392 -0.000) 3.081 15.409 ( -2.927 1.998 -0.000) 3.544 15.931 ( 1.755 -5.467 0.000) 5.742 15.977 ( -4.799 0.997 -0.000) 4.901 16.052 ( -6.952 -1.741 -0.000) 7.166 17.200 ( 12.986 9.904 0.000) 16.331 17.252 ( 12.694 -2.146 0.000) 12.874 17.472 ( -0.022 6.697 -0.000) 6.697 17.521 ( 0.264 -1.547 0.000) 1.569 17.615 ( 0.724 -0.045 0.000) 0.726 17.733 ( -3.272 -4.247 0.000) 5.361 17.774 ( -5.423 -1.037 -0.000) 5.521 17.904 ( 0.032 -1.950 0.000) 1.951 18.004 ( -5.637 -0.027 -0.000) 5.637 18.109 ( -8.232 -4.435 -0.000) 9.350 18.641 ( 5.152 4.356 0.000) 6.747 18.730 ( 1.818 1.354 0.000) 2.266 18.733 ( 2.708 -0.298 0.000) 2.725 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 21.308 0.000 3.300) 21.562 1.942 ( 22.058 0.000 4.528) 22.518 2.298 ( -3.536 0.000 -12.903) 13.378 2.379 ( -10.090 0.000 -12.060) 15.724 2.479 ( -6.770 -0.000 -4.186) 7.960 2.555 ( -0.344 0.000 -2.805) 2.826 2.600 ( -5.395 -0.000 3.377) 6.365 2.642 ( -1.987 -0.000 3.567) 4.083 2.645 ( -4.703 -0.000 3.974) 6.157 2.853 ( -1.632 -0.000 2.424) 2.923 2.894 ( -3.839 -0.000 0.527) 3.875 2.966 ( -5.515 -0.000 3.261) 6.407 2.982 ( -3.435 -0.000 2.121) 4.037 3.036 ( -7.574 -0.000 4.378) 8.748 3.043 ( -7.797 -0.000 8.579) 11.593 3.301 ( -1.409 -0.000 1.089) 1.781 3.347 ( -2.747 -0.000 4.623) 5.378 3.429 ( -1.686 -0.000 5.301) 5.563 3.493 ( -4.832 -0.000 6.882) 8.409 3.519 ( -13.086 -0.000 5.813) 14.319 3.538 ( 14.888 0.000 3.863) 15.381 3.680 ( 8.015 0.000 -3.032) 8.570 3.776 ( 7.788 0.000 0.571) 7.809 3.790 ( 9.748 0.000 -3.410) 10.327 3.862 ( 3.267 0.000 -5.525) 6.419 3.939 ( 13.664 0.000 -1.283) 13.724 4.127 ( 1.785 0.000 -6.659) 6.894 4.178 ( -7.252 0.000 -27.838) 28.767 4.223 ( 1.298 0.000 -1.987) 2.373 4.561 ( 3.695 0.000 -4.235) 5.620 4.627 ( -6.141 -0.000 0.207) 6.144 4.652 ( -2.054 -0.000 5.734) 6.091 4.860 ( 3.496 0.000 0.890) 3.608 4.880 ( 0.647 0.000 -0.037) 0.648 5.001 ( 10.165 0.000 -6.973) 12.326 5.110 ( 0.249 -0.000 13.647) 13.649 5.199 ( 5.702 0.000 5.539) 7.950 5.214 ( -4.495 0.000 -7.043) 8.355 5.399 ( -2.963 -0.000 5.819) 6.530 5.601 ( -20.003 -0.000 -2.886) 20.210 5.716 ( 2.509 -0.000 4.292) 4.971 5.848 ( -3.861 -0.000 1.566) 4.167 5.873 ( -0.096 -0.000 6.700) 6.701 6.004 ( 0.989 -0.000 1.072) 1.459 6.127 ( -4.649 -0.000 -4.174) 6.248 6.200 ( 5.447 0.000 -3.871) 6.682 6.220 ( 4.532 0.000 -0.964) 4.633 6.332 ( -1.088 -0.000 -0.027) 1.088 8.705 ( -2.725 -0.000 3.872) 4.735 8.877 ( 0.266 -0.000 7.544) 7.548 9.118 ( -15.673 -0.000 1.280) 15.725 9.342 ( -7.994 -0.000 1.586) 8.150 9.370 ( -9.190 -0.000 5.740) 10.835 9.399 ( -9.471 -0.000 4.716) 10.580 9.564 ( -4.640 -0.000 0.222) 4.645 9.583 ( -1.327 -0.000 6.946) 7.072 9.796 ( -17.234 -0.000 3.277) 17.543 9.821 ( 3.025 0.000 1.219) 3.261 9.966 ( 1.817 0.000 0.968) 2.059 10.004 ( -5.006 0.000 -5.759) 7.630 10.197 ( 1.689 0.000 -2.166) 2.746 10.317 ( -1.924 -0.000 4.474) 4.870 10.464 ( 1.756 0.000 0.916) 1.981 10.538 ( -3.102 -0.000 0.973) 3.251 10.632 ( 2.516 0.000 2.079) 3.264 10.674 ( -1.647 -0.000 0.076) 1.648 10.808 ( -7.236 -0.000 5.816) 9.284 10.944 ( -0.465 0.000 -1.488) 1.559 11.010 ( -3.086 -0.000 6.912) 7.569 11.222 ( -15.692 -0.000 -1.239) 15.741 11.347 ( 8.225 0.000 -7.939) 11.432 11.416 ( 7.739 0.000 3.743) 8.596 11.536 ( 3.633 0.000 -4.111) 5.486 11.569 ( 7.258 0.000 3.311) 7.977 11.658 ( -2.122 -0.000 -1.036) 2.361 11.734 ( -2.366 0.000 -5.366) 5.864 11.791 ( 1.357 -0.000 1.369) 1.928 11.864 ( 1.692 0.000 -1.136) 2.037 12.013 ( 8.737 0.000 -4.209) 9.697 12.044 ( -2.143 -0.000 3.636) 4.221 12.362 ( 9.055 0.000 -3.619) 9.751 12.382 ( 4.393 0.000 -2.595) 5.102 12.401 ( 10.304 0.000 -1.804) 10.460 12.483 ( 0.995 0.000 -1.185) 1.547 12.584 ( -3.182 -0.000 -3.116) 4.454 12.595 ( -2.513 -0.000 -0.986) 2.700 12.689 ( 3.074 0.000 -2.877) 4.211 12.856 ( 2.160 0.000 -3.708) 4.291 12.874 ( 4.866 0.000 0.816) 4.933 13.073 ( 7.123 0.000 1.373) 7.254 13.170 ( 0.601 0.000 -3.868) 3.915 13.217 ( -2.522 0.000 -3.526) 4.335 13.532 ( -5.146 -0.000 4.617) 6.913 13.642 ( -5.832 -0.000 5.220) 7.827 14.470 ( -0.997 -0.000 2.168) 2.386 14.544 ( -4.810 -0.000 -0.387) 4.826 14.774 ( 7.179 0.000 0.882) 7.233 14.780 ( 5.868 0.000 -5.083) 7.764 15.025 ( -6.578 -0.000 1.470) 6.740 15.082 ( 7.807 0.000 -3.442) 8.532 15.114 ( 5.272 0.000 -5.105) 7.339 15.200 ( 1.503 -0.000 1.916) 2.435 15.286 ( -0.172 -0.000 2.638) 2.644 15.400 ( -2.745 0.000 -2.777) 3.905 15.907 ( 1.832 -0.000 2.423) 3.037 16.014 ( -4.374 -0.000 3.995) 5.924 16.040 ( -7.664 -0.000 -0.084) 7.665 17.154 ( 15.318 0.000 -8.088) 17.322 17.328 ( 11.520 0.000 4.018) 12.201 17.432 ( -0.667 0.000 -9.243) 9.267 17.553 ( -3.207 -0.000 0.084) 3.208 17.579 ( 4.278 0.000 0.250) 4.285 17.737 ( -2.830 -0.000 3.654) 4.622 17.774 ( -5.527 -0.000 1.152) 5.646 17.931 ( -0.395 -0.000 4.799) 4.816 17.980 ( -5.698 -0.000 -2.414) 6.189 18.114 ( -8.522 -0.000 4.534) 9.653 18.638 ( 5.541 0.000 -4.541) 7.164 18.721 ( 2.628 0.000 -0.811) 2.750 18.745 ( 1.611 0.000 -0.118) 1.616 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 5.889 5.889 -5.889) 10.200 2.207 ( 1.370 -1.100 -11.248) 11.385 2.207 ( 6.309 8.779 3.570) 11.385 2.319 ( -0.886 -2.709 -6.410) 7.015 2.319 ( 2.762 4.586 4.533) 7.015 2.497 ( 3.684 3.684 -3.684) 6.381 2.575 ( -0.052 -0.416 -1.406) 1.468 2.575 ( 0.677 1.042 0.781) 1.468 2.644 ( -4.884 -4.884 4.884) 8.460 2.866 ( -2.576 -3.043 0.705) 4.049 2.866 ( -1.641 -1.173 3.511) 4.049 2.928 ( -4.291 -4.291 4.291) 7.432 2.969 ( -5.281 -5.491 4.444) 8.820 2.969 ( -4.863 -4.653 5.700) 8.820 3.002 ( -5.933 -5.933 5.933) 10.276 3.306 ( -4.013 -4.941 0.301) 6.373 3.306 ( -2.157 -1.229 5.870) 6.373 3.352 ( -4.792 -4.792 4.792) 8.300 3.410 ( -7.655 -7.962 6.428) 12.779 3.410 ( -7.041 -6.735 8.268) 12.779 3.750 ( 5.406 5.406 -5.406) 9.363 3.821 ( 2.718 1.872 -6.101) 6.936 3.821 ( 4.409 5.255 -1.027) 6.936 3.854 ( 5.745 5.745 -5.745) 9.950 4.030 ( 6.378 4.782 -12.760) 15.046 4.030 ( 9.569 11.165 -3.187) 15.046 4.155 ( 4.619 4.619 -4.619) 8.001 4.184 ( 1.770 -0.578 -11.165) 11.319 4.184 ( 6.468 8.816 2.927) 11.319 4.223 ( 2.456 2.456 -2.456) 4.253 4.614 ( 2.273 2.273 -2.273) 3.936 4.808 ( -2.830 -3.997 -1.838) 5.231 4.808 ( -0.496 0.671 5.164) 5.231 4.942 ( -8.531 -8.531 8.531) 14.777 5.095 ( 3.885 3.316 -6.164) 8.006 5.095 ( 5.025 5.595 -2.746) 8.006 5.233 ( -0.930 -0.930 0.930) 1.611 5.298 ( -4.672 -6.402 -2.245) 8.237 5.298 ( -1.214 0.516 8.131) 8.237 5.400 ( -5.253 -5.253 5.253) 9.098 5.777 ( -3.267 -4.240 -0.622) 5.388 5.777 ( -1.322 -0.350 5.212) 5.388 5.932 ( -4.674 -6.041 -0.792) 7.679 5.932 ( -1.941 -0.574 7.407) 7.679 6.110 ( 2.639 2.639 -2.639) 4.571 6.212 ( 4.673 4.673 -4.673) 8.095 6.306 ( -0.094 -0.845 -2.909) 3.031 6.306 ( 1.407 2.158 1.596) 3.031 8.693 ( -2.939 -2.939 2.939) 5.091 8.942 ( -6.476 -8.278 -0.731) 10.535 8.942 ( -2.872 -1.070 10.079) 10.535 9.290 ( -4.435 -4.713 3.323) 7.275 9.290 ( -3.879 -3.601 4.991) 7.275 9.331 ( -5.184 -5.184 5.184) 8.979 9.568 ( -4.458 -5.484 0.350) 7.076 9.568 ( -2.404 -1.377 6.511) 7.076 9.629 ( -6.104 -6.104 6.104) 10.573 9.905 ( 0.912 -0.188 -5.314) 5.395 9.905 ( 3.113 4.214 1.289) 5.395 9.996 ( 0.634 0.634 -0.634) 1.098 10.262 ( -1.811 -2.791 -2.107) 3.938 10.262 ( 0.148 1.127 3.771) 3.938 10.413 ( 2.292 2.292 -2.292) 3.969 10.616 ( -2.204 -3.625 -3.482) 5.489 10.616 ( 0.639 2.061 5.047) 5.489 10.696 ( -6.159 -7.370 1.318) 9.695 10.696 ( -3.738 -2.528 8.580) 9.695 11.007 ( -5.109 -6.516 -0.519) 8.296 11.007 ( -2.295 -0.888 7.922) 8.296 11.014 ( -2.992 -2.992 2.992) 5.182 11.442 ( 3.575 2.714 -7.017) 8.330 11.442 ( 5.296 6.157 -1.853) 8.330 11.532 ( 1.159 1.159 -1.159) 2.008 11.645 ( 2.665 2.665 -2.665) 4.615 11.712 ( -0.782 -1.402 -1.701) 2.339 11.712 ( 0.460 1.080 2.023) 2.339 11.720 ( 2.221 2.221 -2.221) 3.847 11.962 ( -2.869 -4.341 -3.017) 6.015 11.962 ( 0.074 1.545 5.813) 6.015 12.078 ( 5.070 5.070 -5.070) 8.782 12.425 ( 1.933 1.724 -2.768) 3.791 12.425 ( 2.351 2.559 -1.515) 3.791 12.491 ( 2.852 2.852 -2.852) 4.940 12.528 ( 1.198 0.515 -3.927) 4.138 12.528 ( 2.562 3.245 0.167) 4.138 12.552 ( -0.006 -0.006 0.006) 0.010 12.718 ( 6.572 6.572 -6.572) 11.383 12.888 ( 0.618 0.173 -2.399) 2.483 12.888 ( 1.509 1.954 0.272) 2.483 13.138 ( 1.835 1.835 -1.835) 3.178 13.185 ( 1.320 0.947 -2.816) 3.251 13.185 ( 2.068 2.442 -0.573) 3.251 13.492 ( -3.313 -3.313 3.313) 5.738 13.600 ( -5.329 -5.329 5.329) 9.231 14.482 ( -2.211 -2.798 -0.141) 3.569 14.482 ( -1.035 -0.447 3.386) 3.569 14.833 ( 3.086 2.778 -4.318) 5.990 14.833 ( 3.702 4.010 -2.470) 5.990 14.968 ( -2.476 -2.476 2.476) 4.289 15.140 ( 3.151 2.869 -4.279) 6.039 15.140 ( 3.715 3.997 -2.587) 6.039 15.219 ( -0.577 -0.577 0.577) 1.000 15.335 ( -0.956 -2.238 -4.170) 4.828 15.335 ( 1.607 2.889 3.519) 4.828 15.958 ( -2.489 -2.489 2.489) 4.312 15.963 ( -2.788 -3.335 0.599) 4.388 15.963 ( -1.694 -1.146 3.883) 4.388 17.280 ( 9.252 9.252 -9.252) 16.025 17.434 ( 0.811 -0.493 -6.025) 6.099 17.434 ( 3.418 4.721 1.797) 6.099 17.473 ( 1.706 1.706 -1.706) 2.955 17.644 ( 0.232 0.232 -0.232) 0.402 17.721 ( -2.805 -3.039 1.870) 4.539 17.721 ( -2.338 -2.104 3.273) 4.539 17.929 ( -2.256 -2.715 0.422) 3.555 17.929 ( -1.339 -0.880 3.173) 3.555 18.046 ( -5.392 -5.392 5.392) 9.339 18.701 ( 2.230 1.583 -4.816) 5.538 18.701 ( 3.523 4.169 -0.936) 5.538 18.773 ( 0.024 0.024 -0.024) 0.041 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 15.715 0.000 0.000) 15.715 2.201 ( 17.228 0.000 0.000) 17.228 2.352 ( -2.872 -0.000 -0.000) 2.872 2.354 ( -6.026 -0.000 -0.000) 6.026 2.374 ( -6.193 -0.000 -0.000) 6.193 2.563 ( -1.079 -0.000 -0.000) 1.079 2.581 ( -0.164 -0.000 -0.000) 0.164 2.583 ( 0.339 0.000 0.000) 0.339 2.592 ( -1.379 -0.000 -0.000) 1.379 2.822 ( -2.275 -0.000 -0.000) 2.275 2.840 ( -3.242 -0.000 -0.000) 3.242 2.860 ( -6.237 -0.000 -0.000) 6.237 2.872 ( -3.335 -0.000 -0.000) 3.335 2.877 ( -4.316 -0.000 -0.000) 4.316 2.911 ( -6.302 -0.000 -0.000) 6.302 3.257 ( -2.756 -0.000 -0.000) 2.756 3.259 ( -3.725 -0.000 -0.000) 3.725 3.275 ( -5.094 -0.000 -0.000) 5.094 3.298 ( -8.807 -0.000 -0.000) 8.807 3.310 ( -9.620 -0.000 -0.000) 9.620 3.842 ( 7.868 0.000 0.000) 7.868 3.862 ( 5.277 0.000 0.000) 5.277 3.874 ( 7.278 0.000 0.000) 7.278 3.950 ( 8.024 0.000 0.000) 8.024 4.056 ( 29.927 0.000 0.000) 29.927 4.123 ( 10.493 0.000 0.000) 10.493 4.201 ( 0.982 0.000 0.000) 0.982 4.225 ( -1.433 -0.000 -0.000) 1.433 4.446 ( 0.651 0.000 0.000) 0.651 4.505 ( -6.652 -0.000 -0.000) 6.652 4.583 ( -1.745 -0.000 -0.000) 1.745 4.602 ( -4.215 -0.000 -0.000) 4.215 4.710 ( -2.615 -0.000 -0.000) 2.615 4.809 ( -10.737 -0.000 -0.000) 10.737 5.117 ( 7.369 0.000 0.000) 7.369 5.194 ( 0.352 0.000 0.000) 0.352 5.197 ( -3.100 -0.000 -0.000) 3.100 5.224 ( 9.803 0.000 0.000) 9.803 5.331 ( -3.563 -0.000 -0.000) 3.563 5.362 ( -12.179 -0.000 -0.000) 12.179 5.708 ( 1.797 0.000 0.000) 1.797 5.768 ( -5.579 -0.000 -0.000) 5.579 5.833 ( 0.902 0.000 0.000) 0.902 5.913 ( -8.672 -0.000 -0.000) 8.672 6.147 ( 1.663 0.000 0.000) 1.663 6.296 ( 3.500 0.000 0.000) 3.500 6.298 ( 3.268 0.000 0.000) 3.268 6.319 ( 0.031 0.000 0.000) 0.031 8.657 ( -0.842 -0.000 -0.000) 0.842 8.832 ( 0.894 0.000 0.000) 0.894 8.914 ( -10.531 -0.000 -0.000) 10.531 9.229 ( -4.864 -0.000 -0.000) 4.864 9.234 ( -5.293 -0.000 -0.000) 5.293 9.242 ( -6.504 -0.000 -0.000) 6.504 9.502 ( -1.355 -0.000 -0.000) 1.355 9.511 ( -2.660 -0.000 -0.000) 2.660 9.565 ( -10.429 -0.000 -0.000) 10.429 9.913 ( 9.452 0.000 0.000) 9.452 9.996 ( 2.691 0.000 0.000) 2.691 10.033 ( -2.079 -0.000 -0.000) 2.079 10.195 ( -0.063 -0.000 -0.000) 0.063 10.259 ( -3.972 -0.000 -0.000) 3.972 10.484 ( 2.194 0.000 0.000) 2.194 10.510 ( -0.802 -0.000 -0.000) 0.802 10.590 ( -11.713 -0.000 -0.000) 11.713 10.648 ( 1.268 0.000 0.000) 1.268 10.659 ( -0.550 -0.000 -0.000) 0.550 10.919 ( -1.102 -0.000 -0.000) 1.102 10.927 ( -2.055 -0.000 -0.000) 2.055 11.009 ( -12.746 -0.000 -0.000) 12.746 11.500 ( 5.735 0.000 0.000) 5.735 11.515 ( 3.662 0.000 0.000) 3.662 11.558 ( -1.991 -0.000 -0.000) 1.991 11.654 ( 11.538 0.000 0.000) 11.538 11.681 ( 2.320 0.000 0.000) 2.320 11.786 ( -0.261 -0.000 -0.000) 0.261 11.802 ( -2.663 -0.000 -0.000) 2.663 11.843 ( 1.666 0.000 0.000) 1.666 11.954 ( -6.926 -0.000 -0.000) 6.926 12.158 ( 6.310 0.000 0.000) 6.310 12.458 ( 3.267 0.000 0.000) 3.267 12.461 ( 3.258 0.000 0.000) 3.258 12.490 ( -0.482 -0.000 -0.000) 0.482 12.539 ( 6.270 0.000 0.000) 6.270 12.579 ( -0.379 -0.000 -0.000) 0.379 12.586 ( -0.789 -0.000 -0.000) 0.789 12.826 ( 8.917 0.000 0.000) 8.917 12.899 ( 0.286 0.000 0.000) 0.286 12.905 ( 0.270 0.000 0.000) 0.270 13.162 ( 6.669 0.000 0.000) 6.669 13.215 ( 1.398 0.000 0.000) 1.398 13.225 ( -0.179 -0.000 -0.000) 0.179 13.447 ( -2.430 -0.000 -0.000) 2.430 13.501 ( -7.950 -0.000 -0.000) 7.950 14.442 ( -0.388 -0.000 -0.000) 0.388 14.469 ( -4.198 -0.000 -0.000) 4.198 14.874 ( 5.694 0.000 0.000) 5.694 14.887 ( 3.839 0.000 0.000) 3.839 14.942 ( -3.768 -0.000 -0.000) 3.768 15.176 ( 3.792 0.000 0.000) 3.792 15.201 ( 0.682 0.000 0.000) 0.682 15.219 ( -1.688 -0.000 -0.000) 1.688 15.298 ( 8.167 0.000 0.000) 8.167 15.385 ( -2.875 -0.000 -0.000) 2.875 15.901 ( 0.241 0.000 0.000) 0.241 15.924 ( -3.139 -0.000 -0.000) 3.139 15.945 ( -5.639 -0.000 -0.000) 5.639 17.408 ( 10.704 0.000 0.000) 10.704 17.453 ( 10.473 0.000 0.000) 10.473 17.505 ( -0.566 -0.000 -0.000) 0.566 17.514 ( -1.922 -0.000 -0.000) 1.922 17.630 ( 2.732 0.000 0.000) 2.732 17.664 ( -2.024 -0.000 -0.000) 2.024 17.695 ( -4.644 -0.000 -0.000) 4.644 17.886 ( -0.360 -0.000 -0.000) 0.360 17.923 ( -5.051 -0.000 -0.000) 5.051 17.949 ( -8.003 -0.000 -0.000) 8.003 18.742 ( 3.535 0.000 0.000) 3.535 18.757 ( 1.537 0.000 0.000) 1.537 18.761 ( 0.996 0.000 0.000) 0.996 =================== 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 3/41160 10.0 24269.281 24269.281 24269.281 -0.000 -0.000 0.000 3/41160 20.0 2425.059 2425.059 2425.059 -0.000 -0.000 0.000 3/41160 30.0 749.368 749.368 749.368 -0.000 -0.000 0.000 3/41160 40.0 363.845 363.845 363.845 -0.000 -0.000 0.000 3/41160 50.0 224.019 224.019 224.019 -0.000 -0.000 0.000 3/41160 60.0 156.469 156.469 156.469 -0.000 -0.000 0.000 3/41160 70.0 117.112 117.112 117.112 -0.000 -0.000 0.000 3/41160 80.0 91.449 91.449 91.449 -0.000 -0.000 0.000 3/41160 90.0 73.571 73.571 73.571 -0.000 -0.000 0.000 3/41160 100.0 60.594 60.594 60.594 -0.000 -0.000 0.000 3/41160 110.0 50.900 50.900 50.900 -0.000 -0.000 0.000 3/41160 120.0 43.493 43.493 43.493 -0.000 -0.000 0.000 3/41160 130.0 37.724 37.724 37.724 -0.000 -0.000 0.000 3/41160 140.0 33.152 33.152 33.152 -0.000 -0.000 0.000 3/41160 150.0 29.473 29.473 29.473 -0.000 -0.000 0.000 3/41160 160.0 26.469 26.469 26.469 -0.000 -0.000 0.000 3/41160 170.0 23.983 23.983 23.983 -0.000 -0.000 0.000 3/41160 180.0 21.902 21.902 21.902 -0.000 -0.000 0.000 3/41160 190.0 20.140 20.140 20.140 -0.000 -0.000 0.000 3/41160 200.0 18.632 18.632 18.632 -0.000 -0.000 0.000 3/41160 210.0 17.331 17.331 17.331 -0.000 -0.000 0.000 3/41160 220.0 16.198 16.198 16.198 -0.000 -0.000 0.000 3/41160 230.0 15.205 15.205 15.205 -0.000 -0.000 0.000 3/41160 240.0 14.327 14.327 14.327 -0.000 -0.000 0.000 3/41160 250.0 13.546 13.546 13.546 -0.000 -0.000 0.000 3/41160 260.0 12.847 12.847 12.847 -0.000 -0.000 0.000 3/41160 270.0 12.219 12.219 12.219 -0.000 -0.000 0.000 3/41160 280.0 11.650 11.650 11.650 -0.000 -0.000 0.000 3/41160 290.0 11.134 11.134 11.134 -0.000 -0.000 0.000 3/41160 300.0 10.663 10.663 10.663 -0.000 -0.000 0.000 3/41160 310.0 10.232 10.232 10.232 -0.000 -0.000 0.000 3/41160 320.0 9.836 9.836 9.836 -0.000 -0.000 0.000 3/41160 330.0 9.471 9.471 9.471 -0.000 -0.000 0.000 3/41160 340.0 9.132 9.132 9.132 -0.000 -0.000 0.000 3/41160 350.0 8.818 8.818 8.818 -0.000 -0.000 0.000 3/41160 360.0 8.526 8.526 8.526 -0.000 -0.000 0.000 3/41160 370.0 8.254 8.254 8.254 -0.000 -0.000 0.000 3/41160 380.0 7.999 7.999 7.999 -0.000 -0.000 0.000 3/41160 390.0 7.760 7.760 7.760 -0.000 -0.000 0.000 3/41160 400.0 7.536 7.536 7.536 -0.000 -0.000 0.000 3/41160 410.0 7.325 7.325 7.325 -0.000 -0.000 0.000 3/41160 420.0 7.125 7.125 7.125 -0.000 -0.000 0.000 3/41160 430.0 6.937 6.937 6.937 -0.000 -0.000 0.000 3/41160 440.0 6.759 6.759 6.759 -0.000 -0.000 0.000 3/41160 450.0 6.591 6.591 6.591 -0.000 -0.000 0.000 3/41160 460.0 6.431 6.431 6.431 -0.000 -0.000 0.000 3/41160 470.0 6.278 6.278 6.278 -0.000 -0.000 0.000 3/41160 480.0 6.134 6.134 6.134 -0.000 -0.000 0.000 3/41160 490.0 5.996 5.996 5.996 -0.000 -0.000 0.000 3/41160 500.0 5.864 5.864 5.864 -0.000 -0.000 0.000 3/41160 510.0 5.738 5.738 5.738 -0.000 -0.000 0.000 3/41160 520.0 5.618 5.618 5.618 -0.000 -0.000 0.000 3/41160 530.0 5.503 5.503 5.503 -0.000 -0.000 0.000 3/41160 540.0 5.393 5.393 5.393 -0.000 -0.000 0.000 3/41160 550.0 5.287 5.287 5.287 -0.000 -0.000 0.000 3/41160 560.0 5.185 5.185 5.185 -0.000 -0.000 0.000 3/41160 570.0 5.088 5.088 5.088 -0.000 -0.000 0.000 3/41160 580.0 4.994 4.994 4.994 -0.000 -0.000 0.000 3/41160 590.0 4.904 4.904 4.904 -0.000 -0.000 0.000 3/41160 600.0 4.817 4.817 4.817 -0.000 -0.000 0.000 3/41160 610.0 4.733 4.733 4.733 -0.000 -0.000 0.000 3/41160 620.0 4.652 4.652 4.652 -0.000 -0.000 0.000 3/41160 630.0 4.574 4.574 4.574 -0.000 -0.000 0.000 3/41160 640.0 4.498 4.498 4.498 -0.000 -0.000 0.000 3/41160 650.0 4.426 4.426 4.426 -0.000 -0.000 0.000 3/41160 660.0 4.355 4.355 4.355 -0.000 -0.000 0.000 3/41160 670.0 4.287 4.287 4.287 -0.000 -0.000 0.000 3/41160 680.0 4.221 4.221 4.221 -0.000 -0.000 0.000 3/41160 690.0 4.157 4.157 4.157 -0.000 -0.000 0.000 3/41160 700.0 4.095 4.095 4.095 -0.000 -0.000 0.000 3/41160 710.0 4.035 4.035 4.035 -0.000 -0.000 0.000 3/41160 720.0 3.977 3.977 3.977 -0.000 -0.000 0.000 3/41160 730.0 3.920 3.920 3.920 -0.000 -0.000 0.000 3/41160 740.0 3.865 3.865 3.865 -0.000 -0.000 0.000 3/41160 750.0 3.812 3.812 3.812 -0.000 -0.000 0.000 3/41160 760.0 3.760 3.760 3.760 -0.000 -0.000 0.000 3/41160 770.0 3.709 3.709 3.709 -0.000 -0.000 0.000 3/41160 780.0 3.660 3.660 3.660 -0.000 -0.000 0.000 3/41160 790.0 3.612 3.612 3.612 -0.000 -0.000 0.000 3/41160 800.0 3.566 3.566 3.566 -0.000 -0.000 0.000 3/41160 810.0 3.521 3.521 3.521 -0.000 -0.000 0.000 3/41160 820.0 3.477 3.477 3.477 -0.000 -0.000 0.000 3/41160 830.0 3.434 3.434 3.434 -0.000 -0.000 0.000 3/41160 840.0 3.392 3.392 3.392 -0.000 -0.000 0.000 3/41160 850.0 3.351 3.351 3.351 -0.000 -0.000 0.000 3/41160 860.0 3.311 3.311 3.311 -0.000 -0.000 0.000 3/41160 870.0 3.272 3.272 3.272 -0.000 -0.000 0.000 3/41160 880.0 3.234 3.234 3.234 -0.000 -0.000 0.000 3/41160 890.0 3.197 3.197 3.197 -0.000 -0.000 0.000 3/41160 900.0 3.160 3.160 3.160 -0.000 -0.000 0.000 3/41160 910.0 3.125 3.125 3.125 -0.000 -0.000 0.000 3/41160 920.0 3.090 3.090 3.090 -0.000 -0.000 0.000 3/41160 930.0 3.057 3.057 3.057 -0.000 -0.000 0.000 3/41160 940.0 3.024 3.024 3.024 -0.000 -0.000 0.000 3/41160 950.0 2.991 2.991 2.991 -0.000 -0.000 0.000 3/41160 960.0 2.959 2.959 2.959 -0.000 -0.000 0.000 3/41160 970.0 2.929 2.929 2.929 -0.000 -0.000 0.000 3/41160 980.0 2.898 2.898 2.898 -0.000 -0.000 0.000 3/41160 990.0 2.868 2.868 2.868 -0.000 -0.000 0.000 3/41160 1000.0 2.839 2.839 2.839 -0.000 -0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:56:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|