----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:10:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.609851969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.694619510000001 Atomic positions (fractional): *1 K 0.36965147562615 0.75000000000000 0.58678809539799 39.098 2 K 0.13034852437385 0.25000000000000 0.08678809539799 39.098 3 K 0.63034852437385 0.25000000000000 0.41321190460201 39.098 4 K 0.86965147562615 0.75000000000000 0.91321190460201 39.098 *5 K 0.94312082174245 0.45325184739119 0.70633334361483 39.098 6 K 0.44312082174245 0.04674815260881 0.79366665638517 39.098 7 K 0.55687917825755 0.54674815260881 0.20633334361483 39.098 8 K 0.05687917825755 0.95325184739119 0.29366665638517 39.098 9 K 0.05687917825755 0.54674815260881 0.29366665638517 39.098 10 K 0.55687917825755 0.95325184739119 0.20633334361483 39.098 11 K 0.44312082174245 0.45325184739119 0.79366665638517 39.098 12 K 0.94312082174245 0.04674815260881 0.70633334361483 39.098 *13 Se 0.33757717382412 0.43035646329870 0.44750297887607 78.960 14 Se 0.66242282617588 0.93035646329870 0.55249702112393 78.960 15 Se 0.83757717382412 0.06964353670130 0.05249702112393 78.960 16 Se 0.16242282617588 0.56964353670130 0.94750297887607 78.960 *17 Se 0.01438386281584 0.75000000000000 0.58603647632739 78.960 18 Se 0.51438386281584 0.75000000000000 0.91396352367261 78.960 19 Se 0.48561613718416 0.25000000000000 0.08603647632739 78.960 20 Se 0.98561613718416 0.25000000000000 0.41396352367261 78.960 *21 Se 0.80834984346498 0.75000000000000 0.23893018885620 78.960 22 Se 0.30834984346498 0.75000000000000 0.26106981114380 78.960 23 Se 0.69165015653502 0.25000000000000 0.73893018885620 78.960 24 Se 0.19165015653502 0.25000000000000 0.76106981114380 78.960 25 Se 0.66242282617588 0.56964353670130 0.55249702112393 78.960 26 Se 0.16242282617588 0.93035646329870 0.94750297887607 78.960 27 Se 0.83757717382412 0.43035646329870 0.05249702112393 78.960 28 Se 0.33757717382412 0.06964353670130 0.44750297887607 78.960 *29 Nb 0.21502018926710 0.25000000000000 0.51465552915414 92.906 30 Nb 0.71502018926710 0.25000000000000 0.98534447084586 92.906 31 Nb 0.28497981073290 0.75000000000000 0.01465552915414 92.906 32 Nb 0.78497981073290 0.75000000000000 0.48534447084586 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.609851969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.694619510000001 Atomic positions (fractional): *1 K 0.36965147562615 0.75000000000000 0.58678809539799 39.098 > 1 2 K 0.13034852437385 0.25000000000000 0.08678809539799 39.098 > 2 3 K 0.63034852437385 0.25000000000000 0.41321190460201 39.098 > 3 4 K 0.86965147562615 0.75000000000000 0.91321190460201 39.098 > 4 *5 K 0.94312082174245 0.45325184739119 0.70633334361483 39.098 > 5 6 K 0.44312082174245 0.04674815260881 0.79366665638517 39.098 > 6 7 K 0.55687917825755 0.54674815260881 0.20633334361483 39.098 > 7 8 K 0.05687917825755 0.95325184739119 0.29366665638517 39.098 > 8 9 K 0.05687917825755 0.54674815260881 0.29366665638517 39.098 > 9 10 K 0.55687917825755 0.95325184739119 0.20633334361483 39.098 > 10 11 K 0.44312082174245 0.45325184739119 0.79366665638517 39.098 > 11 12 K 0.94312082174245 0.04674815260881 0.70633334361483 39.098 > 12 *13 Se 0.33757717382412 0.43035646329870 0.44750297887607 78.960 > 13 14 Se 0.66242282617588 0.93035646329870 0.55249702112393 78.960 > 14 15 Se 0.83757717382412 0.06964353670130 0.05249702112393 78.960 > 15 16 Se 0.16242282617588 0.56964353670130 0.94750297887607 78.960 > 16 *17 Se 0.01438386281584 0.75000000000000 0.58603647632739 78.960 > 17 18 Se 0.51438386281584 0.75000000000000 0.91396352367261 78.960 > 18 19 Se 0.48561613718416 0.25000000000000 0.08603647632739 78.960 > 19 20 Se 0.98561613718416 0.25000000000000 0.41396352367261 78.960 > 20 *21 Se 0.80834984346498 0.75000000000000 0.23893018885620 78.960 > 21 22 Se 0.30834984346498 0.75000000000000 0.26106981114380 78.960 > 22 23 Se 0.69165015653502 0.25000000000000 0.73893018885620 78.960 > 23 24 Se 0.19165015653502 0.25000000000000 0.76106981114380 78.960 > 24 25 Se 0.66242282617588 0.56964353670130 0.55249702112393 78.960 > 25 26 Se 0.16242282617588 0.93035646329870 0.94750297887607 78.960 > 26 27 Se 0.83757717382412 0.43035646329870 0.05249702112393 78.960 > 27 28 Se 0.33757717382412 0.06964353670130 0.44750297887607 78.960 > 28 *29 Nb 0.21502018926710 0.25000000000000 0.51465552915414 92.906 > 29 30 Nb 0.71502018926710 0.25000000000000 0.98534447084586 92.906 > 30 31 Nb 0.28497981073290 0.75000000000000 0.01465552915414 92.906 > 31 32 Nb 0.78497981073290 0.75000000000000 0.48534447084586 92.906 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.219703939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.389239020000002 Atomic positions (fractional): *1 K 0.18482573781307 0.75000000000000 0.29339404769899 39.098 > 1 2 K 0.68482573781307 0.75000000000000 0.29339404769899 39.098 > 1 3 K 0.18482573781307 0.75000000000000 0.79339404769899 39.098 > 1 4 K 0.68482573781307 0.75000000000000 0.79339404769899 39.098 > 1 5 K 0.06517426218693 0.25000000000000 0.04339404769899 39.098 > 2 6 K 0.56517426218693 0.25000000000000 0.04339404769899 39.098 > 2 7 K 0.06517426218693 0.25000000000000 0.54339404769899 39.098 > 2 8 K 0.56517426218693 0.25000000000000 0.54339404769899 39.098 > 2 9 K 0.31517426218693 0.25000000000000 0.20660595230101 39.098 > 3 10 K 0.81517426218693 0.25000000000000 0.20660595230101 39.098 > 3 11 K 0.31517426218693 0.25000000000000 0.70660595230101 39.098 > 3 12 K 0.81517426218693 0.25000000000000 0.70660595230101 39.098 > 3 13 K 0.43482573781307 0.75000000000000 0.45660595230101 39.098 > 4 14 K 0.93482573781307 0.75000000000000 0.45660595230101 39.098 > 4 15 K 0.43482573781307 0.75000000000000 0.95660595230101 39.098 > 4 16 K 0.93482573781307 0.75000000000000 0.95660595230101 39.098 > 4 *17 K 0.47156041087122 0.45325184739119 0.35316667180742 39.098 > 5 18 K 0.97156041087122 0.45325184739119 0.35316667180742 39.098 > 5 19 K 0.47156041087122 0.45325184739119 0.85316667180742 39.098 > 5 20 K 0.97156041087122 0.45325184739119 0.85316667180742 39.098 > 5 21 K 0.22156041087122 0.04674815260881 0.39683332819258 39.098 > 6 22 K 0.72156041087122 0.04674815260881 0.39683332819258 39.098 > 6 23 K 0.22156041087122 0.04674815260881 0.89683332819258 39.098 > 6 24 K 0.72156041087122 0.04674815260881 0.89683332819258 39.098 > 6 25 K 0.27843958912878 0.54674815260881 0.10316667180742 39.098 > 7 26 K 0.77843958912878 0.54674815260881 0.10316667180742 39.098 > 7 27 K 0.27843958912878 0.54674815260881 0.60316667180742 39.098 > 7 28 K 0.77843958912878 0.54674815260881 0.60316667180742 39.098 > 7 29 K 0.02843958912878 0.95325184739119 0.14683332819258 39.098 > 8 30 K 0.52843958912878 0.95325184739119 0.14683332819258 39.098 > 8 31 K 0.02843958912878 0.95325184739119 0.64683332819258 39.098 > 8 32 K 0.52843958912878 0.95325184739119 0.64683332819258 39.098 > 8 33 K 0.02843958912878 0.54674815260881 0.14683332819258 39.098 > 9 34 K 0.52843958912878 0.54674815260881 0.14683332819258 39.098 > 9 35 K 0.02843958912878 0.54674815260881 0.64683332819258 39.098 > 9 36 K 0.52843958912878 0.54674815260881 0.64683332819258 39.098 > 9 37 K 0.27843958912878 0.95325184739119 0.10316667180742 39.098 > 10 38 K 0.77843958912878 0.95325184739119 0.10316667180742 39.098 > 10 39 K 0.27843958912878 0.95325184739119 0.60316667180742 39.098 > 10 40 K 0.77843958912878 0.95325184739119 0.60316667180742 39.098 > 10 41 K 0.22156041087122 0.45325184739119 0.39683332819258 39.098 > 11 42 K 0.72156041087122 0.45325184739119 0.39683332819258 39.098 > 11 43 K 0.22156041087122 0.45325184739119 0.89683332819258 39.098 > 11 44 K 0.72156041087122 0.45325184739119 0.89683332819258 39.098 > 11 45 K 0.47156041087122 0.04674815260881 0.35316667180742 39.098 > 12 46 K 0.97156041087122 0.04674815260881 0.35316667180742 39.098 > 12 47 K 0.47156041087122 0.04674815260881 0.85316667180742 39.098 > 12 48 K 0.97156041087122 0.04674815260881 0.85316667180742 39.098 > 12 *49 Se 0.16878858691206 0.43035646329870 0.22375148943803 78.960 > 13 50 Se 0.66878858691206 0.43035646329870 0.22375148943803 78.960 > 13 51 Se 0.16878858691206 0.43035646329870 0.72375148943803 78.960 > 13 52 Se 0.66878858691206 0.43035646329870 0.72375148943803 78.960 > 13 53 Se 0.33121141308794 0.93035646329870 0.27624851056197 78.960 > 14 54 Se 0.83121141308794 0.93035646329870 0.27624851056197 78.960 > 14 55 Se 0.33121141308794 0.93035646329870 0.77624851056197 78.960 > 14 56 Se 0.83121141308794 0.93035646329870 0.77624851056197 78.960 > 14 57 Se 0.41878858691206 0.06964353670130 0.02624851056197 78.960 > 15 58 Se 0.91878858691206 0.06964353670130 0.02624851056197 78.960 > 15 59 Se 0.41878858691206 0.06964353670130 0.52624851056197 78.960 > 15 60 Se 0.91878858691206 0.06964353670130 0.52624851056197 78.960 > 15 61 Se 0.08121141308794 0.56964353670130 0.47375148943803 78.960 > 16 62 Se 0.58121141308794 0.56964353670130 0.47375148943803 78.960 > 16 63 Se 0.08121141308794 0.56964353670130 0.97375148943803 78.960 > 16 64 Se 0.58121141308794 0.56964353670130 0.97375148943803 78.960 > 16 *65 Se 0.00719193140792 0.75000000000000 0.29301823816369 78.960 > 17 66 Se 0.50719193140792 0.75000000000000 0.29301823816369 78.960 > 17 67 Se 0.00719193140792 0.75000000000000 0.79301823816369 78.960 > 17 68 Se 0.50719193140792 0.75000000000000 0.79301823816369 78.960 > 17 69 Se 0.25719193140792 0.75000000000000 0.45698176183631 78.960 > 18 70 Se 0.75719193140792 0.75000000000000 0.45698176183631 78.960 > 18 71 Se 0.25719193140792 0.75000000000000 0.95698176183631 78.960 > 18 72 Se 0.75719193140792 0.75000000000000 0.95698176183631 78.960 > 18 73 Se 0.24280806859208 0.25000000000000 0.04301823816369 78.960 > 19 74 Se 0.74280806859208 0.25000000000000 0.04301823816369 78.960 > 19 75 Se 0.24280806859208 0.25000000000000 0.54301823816369 78.960 > 19 76 Se 0.74280806859208 0.25000000000000 0.54301823816369 78.960 > 19 77 Se 0.49280806859208 0.25000000000000 0.20698176183631 78.960 > 20 78 Se 0.99280806859208 0.25000000000000 0.20698176183631 78.960 > 20 79 Se 0.49280806859208 0.25000000000000 0.70698176183631 78.960 > 20 80 Se 0.99280806859208 0.25000000000000 0.70698176183631 78.960 > 20 *81 Se 0.40417492173249 0.75000000000000 0.11946509442810 78.960 > 21 82 Se 0.90417492173249 0.75000000000000 0.11946509442810 78.960 > 21 83 Se 0.40417492173249 0.75000000000000 0.61946509442810 78.960 > 21 84 Se 0.90417492173249 0.75000000000000 0.61946509442810 78.960 > 21 85 Se 0.15417492173249 0.75000000000000 0.13053490557190 78.960 > 22 86 Se 0.65417492173249 0.75000000000000 0.13053490557190 78.960 > 22 87 Se 0.15417492173249 0.75000000000000 0.63053490557190 78.960 > 22 88 Se 0.65417492173249 0.75000000000000 0.63053490557190 78.960 > 22 89 Se 0.34582507826751 0.25000000000000 0.36946509442810 78.960 > 23 90 Se 0.84582507826751 0.25000000000000 0.36946509442810 78.960 > 23 91 Se 0.34582507826751 0.25000000000000 0.86946509442810 78.960 > 23 92 Se 0.84582507826751 0.25000000000000 0.86946509442810 78.960 > 23 93 Se 0.09582507826751 0.25000000000000 0.38053490557190 78.960 > 24 94 Se 0.59582507826751 0.25000000000000 0.38053490557190 78.960 > 24 95 Se 0.09582507826751 0.25000000000000 0.88053490557190 78.960 > 24 96 Se 0.59582507826751 0.25000000000000 0.88053490557190 78.960 > 24 97 Se 0.33121141308794 0.56964353670130 0.27624851056197 78.960 > 25 98 Se 0.83121141308794 0.56964353670130 0.27624851056197 78.960 > 25 99 Se 0.33121141308794 0.56964353670130 0.77624851056197 78.960 > 25 100 Se 0.83121141308794 0.56964353670130 0.77624851056197 78.960 > 25 101 Se 0.08121141308794 0.93035646329870 0.47375148943803 78.960 > 26 102 Se 0.58121141308794 0.93035646329870 0.47375148943803 78.960 > 26 103 Se 0.08121141308794 0.93035646329870 0.97375148943803 78.960 > 26 104 Se 0.58121141308794 0.93035646329870 0.97375148943803 78.960 > 26 105 Se 0.41878858691206 0.43035646329870 0.02624851056197 78.960 > 27 106 Se 0.91878858691206 0.43035646329870 0.02624851056197 78.960 > 27 107 Se 0.41878858691206 0.43035646329870 0.52624851056197 78.960 > 27 108 Se 0.91878858691206 0.43035646329870 0.52624851056197 78.960 > 27 109 Se 0.16878858691206 0.06964353670130 0.22375148943803 78.960 > 28 110 Se 0.66878858691206 0.06964353670130 0.22375148943803 78.960 > 28 111 Se 0.16878858691206 0.06964353670130 0.72375148943803 78.960 > 28 112 Se 0.66878858691206 0.06964353670130 0.72375148943803 78.960 > 28 *113 Nb 0.10751009463355 0.25000000000000 0.25732776457707 92.906 > 29 114 Nb 0.60751009463355 0.25000000000000 0.25732776457707 92.906 > 29 115 Nb 0.10751009463355 0.25000000000000 0.75732776457707 92.906 > 29 116 Nb 0.60751009463355 0.25000000000000 0.75732776457707 92.906 > 29 117 Nb 0.35751009463355 0.25000000000000 0.49267223542293 92.906 > 30 118 Nb 0.85751009463355 0.25000000000000 0.49267223542293 92.906 > 30 119 Nb 0.35751009463355 0.25000000000000 0.99267223542293 92.906 > 30 120 Nb 0.85751009463355 0.25000000000000 0.99267223542293 92.906 > 30 121 Nb 0.14248990536645 0.75000000000000 0.00732776457707 92.906 > 31 122 Nb 0.64248990536645 0.75000000000000 0.00732776457707 92.906 > 31 123 Nb 0.14248990536645 0.75000000000000 0.50732776457707 92.906 > 31 124 Nb 0.64248990536645 0.75000000000000 0.50732776457707 92.906 > 31 125 Nb 0.39248990536645 0.75000000000000 0.24267223542293 92.906 > 32 126 Nb 0.89248990536645 0.75000000000000 0.24267223542293 92.906 > 32 127 Nb 0.39248990536645 0.75000000000000 0.74267223542293 92.906 > 32 128 Nb 0.89248990536645 0.75000000000000 0.74267223542293 92.906 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5652269 0.0000000 0.0000000 0.0000000 4.8151934 0.0000000 0.0000000 0.0000000 4.4596416 -------------------------- Born effective charges -------------------------- 1 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 2 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 3 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 4 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 5 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 6 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 7 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 8 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 9 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 10 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 11 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 12 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 13 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 14 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 15 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 16 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 17 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 18 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 19 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 20 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 21 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 22 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 23 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 24 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 25 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 26 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 27 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 28 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 29 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 30 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 31 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 32 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 480 - Time: 1.308 Solver_block: 200 / 480 - Time: 0.845 Solver_block: 300 / 480 - Time: 0.759 Solver_block: 400 / 480 - Time: 1.511 Solver_block: 480 / 480 - Time: 1.525 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.531 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:11:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:11:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.609851969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.694619510000001 Atomic positions (fractional): 1 K 0.36965147562615 0.75000000000000 0.58678809539799 39.098 2 K 0.13034852437385 0.25000000000000 0.08678809539799 39.098 3 K 0.63034852437385 0.25000000000000 0.41321190460201 39.098 4 K 0.86965147562615 0.75000000000000 0.91321190460201 39.098 5 K 0.94312082174245 0.45325184739119 0.70633334361483 39.098 6 K 0.44312082174245 0.04674815260881 0.79366665638517 39.098 7 K 0.55687917825755 0.54674815260881 0.20633334361483 39.098 8 K 0.05687917825755 0.95325184739119 0.29366665638517 39.098 9 K 0.05687917825755 0.54674815260881 0.29366665638517 39.098 10 K 0.55687917825755 0.95325184739119 0.20633334361483 39.098 11 K 0.44312082174245 0.45325184739119 0.79366665638517 39.098 12 K 0.94312082174245 0.04674815260881 0.70633334361483 39.098 13 Se 0.33757717382412 0.43035646329870 0.44750297887607 78.960 14 Se 0.66242282617588 0.93035646329870 0.55249702112393 78.960 15 Se 0.83757717382412 0.06964353670130 0.05249702112393 78.960 16 Se 0.16242282617588 0.56964353670130 0.94750297887607 78.960 17 Se 0.01438386281584 0.75000000000000 0.58603647632739 78.960 18 Se 0.51438386281584 0.75000000000000 0.91396352367261 78.960 19 Se 0.48561613718416 0.25000000000000 0.08603647632739 78.960 20 Se 0.98561613718416 0.25000000000000 0.41396352367261 78.960 21 Se 0.80834984346498 0.75000000000000 0.23893018885620 78.960 22 Se 0.30834984346498 0.75000000000000 0.26106981114380 78.960 23 Se 0.69165015653502 0.25000000000000 0.73893018885620 78.960 24 Se 0.19165015653502 0.25000000000000 0.76106981114380 78.960 25 Se 0.66242282617588 0.56964353670130 0.55249702112393 78.960 26 Se 0.16242282617588 0.93035646329870 0.94750297887607 78.960 27 Se 0.83757717382412 0.43035646329870 0.05249702112393 78.960 28 Se 0.33757717382412 0.06964353670130 0.44750297887607 78.960 29 Nb 0.21502018926710 0.25000000000000 0.51465552915414 92.906 30 Nb 0.71502018926710 0.25000000000000 0.98534447084586 92.906 31 Nb 0.28497981073290 0.75000000000000 0.01465552915414 92.906 32 Nb 0.78497981073290 0.75000000000000 0.48534447084586 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.219703939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.389239020000002 Atomic positions (fractional): 1 K 0.18482573781307 0.75000000000000 0.29339404769899 39.098 > 1 2 K 0.68482573781307 0.75000000000000 0.29339404769899 39.098 > 1 3 K 0.18482573781307 0.75000000000000 0.79339404769899 39.098 > 1 4 K 0.68482573781307 0.75000000000000 0.79339404769899 39.098 > 1 5 K 0.06517426218693 0.25000000000000 0.04339404769899 39.098 > 5 6 K 0.56517426218693 0.25000000000000 0.04339404769899 39.098 > 5 7 K 0.06517426218693 0.25000000000000 0.54339404769899 39.098 > 5 8 K 0.56517426218693 0.25000000000000 0.54339404769899 39.098 > 5 9 K 0.31517426218693 0.25000000000000 0.20660595230101 39.098 > 9 10 K 0.81517426218693 0.25000000000000 0.20660595230101 39.098 > 9 11 K 0.31517426218693 0.25000000000000 0.70660595230101 39.098 > 9 12 K 0.81517426218693 0.25000000000000 0.70660595230101 39.098 > 9 13 K 0.43482573781307 0.75000000000000 0.45660595230101 39.098 > 13 14 K 0.93482573781307 0.75000000000000 0.45660595230101 39.098 > 13 15 K 0.43482573781307 0.75000000000000 0.95660595230101 39.098 > 13 16 K 0.93482573781307 0.75000000000000 0.95660595230101 39.098 > 13 17 K 0.47156041087122 0.45325184739119 0.35316667180742 39.098 > 17 18 K 0.97156041087122 0.45325184739119 0.35316667180742 39.098 > 17 19 K 0.47156041087122 0.45325184739119 0.85316667180742 39.098 > 17 20 K 0.97156041087122 0.45325184739119 0.85316667180742 39.098 > 17 21 K 0.22156041087122 0.04674815260881 0.39683332819258 39.098 > 21 22 K 0.72156041087122 0.04674815260881 0.39683332819258 39.098 > 21 23 K 0.22156041087122 0.04674815260881 0.89683332819258 39.098 > 21 24 K 0.72156041087122 0.04674815260881 0.89683332819258 39.098 > 21 25 K 0.27843958912878 0.54674815260881 0.10316667180742 39.098 > 25 26 K 0.77843958912878 0.54674815260881 0.10316667180742 39.098 > 25 27 K 0.27843958912878 0.54674815260881 0.60316667180742 39.098 > 25 28 K 0.77843958912878 0.54674815260881 0.60316667180742 39.098 > 25 29 K 0.02843958912878 0.95325184739119 0.14683332819258 39.098 > 29 30 K 0.52843958912878 0.95325184739119 0.14683332819258 39.098 > 29 31 K 0.02843958912878 0.95325184739119 0.64683332819258 39.098 > 29 32 K 0.52843958912878 0.95325184739119 0.64683332819258 39.098 > 29 33 K 0.02843958912878 0.54674815260881 0.14683332819258 39.098 > 33 34 K 0.52843958912878 0.54674815260881 0.14683332819258 39.098 > 33 35 K 0.02843958912878 0.54674815260881 0.64683332819258 39.098 > 33 36 K 0.52843958912878 0.54674815260881 0.64683332819258 39.098 > 33 37 K 0.27843958912878 0.95325184739119 0.10316667180742 39.098 > 37 38 K 0.77843958912878 0.95325184739119 0.10316667180742 39.098 > 37 39 K 0.27843958912878 0.95325184739119 0.60316667180742 39.098 > 37 40 K 0.77843958912878 0.95325184739119 0.60316667180742 39.098 > 37 41 K 0.22156041087122 0.45325184739119 0.39683332819258 39.098 > 41 42 K 0.72156041087122 0.45325184739119 0.39683332819258 39.098 > 41 43 K 0.22156041087122 0.45325184739119 0.89683332819258 39.098 > 41 44 K 0.72156041087122 0.45325184739119 0.89683332819258 39.098 > 41 45 K 0.47156041087122 0.04674815260881 0.35316667180742 39.098 > 45 46 K 0.97156041087122 0.04674815260881 0.35316667180742 39.098 > 45 47 K 0.47156041087122 0.04674815260881 0.85316667180742 39.098 > 45 48 K 0.97156041087122 0.04674815260881 0.85316667180742 39.098 > 45 49 Se 0.16878858691206 0.43035646329870 0.22375148943803 78.960 > 49 50 Se 0.66878858691206 0.43035646329870 0.22375148943803 78.960 > 49 51 Se 0.16878858691206 0.43035646329870 0.72375148943803 78.960 > 49 52 Se 0.66878858691206 0.43035646329870 0.72375148943803 78.960 > 49 53 Se 0.33121141308794 0.93035646329870 0.27624851056197 78.960 > 53 54 Se 0.83121141308794 0.93035646329870 0.27624851056197 78.960 > 53 55 Se 0.33121141308794 0.93035646329870 0.77624851056197 78.960 > 53 56 Se 0.83121141308794 0.93035646329870 0.77624851056197 78.960 > 53 57 Se 0.41878858691206 0.06964353670130 0.02624851056197 78.960 > 57 58 Se 0.91878858691206 0.06964353670130 0.02624851056197 78.960 > 57 59 Se 0.41878858691206 0.06964353670130 0.52624851056197 78.960 > 57 60 Se 0.91878858691206 0.06964353670130 0.52624851056197 78.960 > 57 61 Se 0.08121141308794 0.56964353670130 0.47375148943803 78.960 > 61 62 Se 0.58121141308794 0.56964353670130 0.47375148943803 78.960 > 61 63 Se 0.08121141308794 0.56964353670130 0.97375148943803 78.960 > 61 64 Se 0.58121141308794 0.56964353670130 0.97375148943803 78.960 > 61 65 Se 0.00719193140792 0.75000000000000 0.29301823816369 78.960 > 65 66 Se 0.50719193140792 0.75000000000000 0.29301823816369 78.960 > 65 67 Se 0.00719193140792 0.75000000000000 0.79301823816369 78.960 > 65 68 Se 0.50719193140792 0.75000000000000 0.79301823816369 78.960 > 65 69 Se 0.25719193140792 0.75000000000000 0.45698176183631 78.960 > 69 70 Se 0.75719193140792 0.75000000000000 0.45698176183631 78.960 > 69 71 Se 0.25719193140792 0.75000000000000 0.95698176183631 78.960 > 69 72 Se 0.75719193140792 0.75000000000000 0.95698176183631 78.960 > 69 73 Se 0.24280806859208 0.25000000000000 0.04301823816369 78.960 > 73 74 Se 0.74280806859208 0.25000000000000 0.04301823816369 78.960 > 73 75 Se 0.24280806859208 0.25000000000000 0.54301823816369 78.960 > 73 76 Se 0.74280806859208 0.25000000000000 0.54301823816369 78.960 > 73 77 Se 0.49280806859208 0.25000000000000 0.20698176183631 78.960 > 77 78 Se 0.99280806859208 0.25000000000000 0.20698176183631 78.960 > 77 79 Se 0.49280806859208 0.25000000000000 0.70698176183631 78.960 > 77 80 Se 0.99280806859208 0.25000000000000 0.70698176183631 78.960 > 77 81 Se 0.40417492173249 0.75000000000000 0.11946509442810 78.960 > 81 82 Se 0.90417492173249 0.75000000000000 0.11946509442810 78.960 > 81 83 Se 0.40417492173249 0.75000000000000 0.61946509442810 78.960 > 81 84 Se 0.90417492173249 0.75000000000000 0.61946509442810 78.960 > 81 85 Se 0.15417492173249 0.75000000000000 0.13053490557190 78.960 > 85 86 Se 0.65417492173249 0.75000000000000 0.13053490557190 78.960 > 85 87 Se 0.15417492173249 0.75000000000000 0.63053490557190 78.960 > 85 88 Se 0.65417492173249 0.75000000000000 0.63053490557190 78.960 > 85 89 Se 0.34582507826751 0.25000000000000 0.36946509442810 78.960 > 89 90 Se 0.84582507826751 0.25000000000000 0.36946509442810 78.960 > 89 91 Se 0.34582507826751 0.25000000000000 0.86946509442810 78.960 > 89 92 Se 0.84582507826751 0.25000000000000 0.86946509442810 78.960 > 89 93 Se 0.09582507826751 0.25000000000000 0.38053490557190 78.960 > 93 94 Se 0.59582507826751 0.25000000000000 0.38053490557190 78.960 > 93 95 Se 0.09582507826751 0.25000000000000 0.88053490557190 78.960 > 93 96 Se 0.59582507826751 0.25000000000000 0.88053490557190 78.960 > 93 97 Se 0.33121141308794 0.56964353670130 0.27624851056197 78.960 > 97 98 Se 0.83121141308794 0.56964353670130 0.27624851056197 78.960 > 97 99 Se 0.33121141308794 0.56964353670130 0.77624851056197 78.960 > 97 100 Se 0.83121141308794 0.56964353670130 0.77624851056197 78.960 > 97 101 Se 0.08121141308794 0.93035646329870 0.47375148943803 78.960 > 101 102 Se 0.58121141308794 0.93035646329870 0.47375148943803 78.960 > 101 103 Se 0.08121141308794 0.93035646329870 0.97375148943803 78.960 > 101 104 Se 0.58121141308794 0.93035646329870 0.97375148943803 78.960 > 101 105 Se 0.41878858691206 0.43035646329870 0.02624851056197 78.960 > 105 106 Se 0.91878858691206 0.43035646329870 0.02624851056197 78.960 > 105 107 Se 0.41878858691206 0.43035646329870 0.52624851056197 78.960 > 105 108 Se 0.91878858691206 0.43035646329870 0.52624851056197 78.960 > 105 109 Se 0.16878858691206 0.06964353670130 0.22375148943803 78.960 > 109 110 Se 0.66878858691206 0.06964353670130 0.22375148943803 78.960 > 109 111 Se 0.16878858691206 0.06964353670130 0.72375148943803 78.960 > 109 112 Se 0.66878858691206 0.06964353670130 0.72375148943803 78.960 > 109 113 Nb 0.10751009463355 0.25000000000000 0.25732776457707 92.906 > 113 114 Nb 0.60751009463355 0.25000000000000 0.25732776457707 92.906 > 113 115 Nb 0.10751009463355 0.25000000000000 0.75732776457707 92.906 > 113 116 Nb 0.60751009463355 0.25000000000000 0.75732776457707 92.906 > 113 117 Nb 0.35751009463355 0.25000000000000 0.49267223542293 92.906 > 117 118 Nb 0.85751009463355 0.25000000000000 0.49267223542293 92.906 > 117 119 Nb 0.35751009463355 0.25000000000000 0.99267223542293 92.906 > 117 120 Nb 0.85751009463355 0.25000000000000 0.99267223542293 92.906 > 117 121 Nb 0.14248990536645 0.75000000000000 0.00732776457707 92.906 > 121 122 Nb 0.64248990536645 0.75000000000000 0.00732776457707 92.906 > 121 123 Nb 0.14248990536645 0.75000000000000 0.50732776457707 92.906 > 121 124 Nb 0.64248990536645 0.75000000000000 0.50732776457707 92.906 > 121 125 Nb 0.39248990536645 0.75000000000000 0.24267223542293 92.906 > 125 126 Nb 0.89248990536645 0.75000000000000 0.24267223542293 92.906 > 125 127 Nb 0.39248990536645 0.75000000000000 0.74267223542293 92.906 > 125 128 Nb 0.89248990536645 0.75000000000000 0.74267223542293 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5652269 0.0000000 0.0000000 0.0000000 4.8151934 0.0000000 0.0000000 0.0000000 4.4596416 -------------------------- Born effective charges -------------------------- 1 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 2 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 3 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 4 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 5 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 6 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 7 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 8 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 9 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 10 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 11 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 12 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 13 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 14 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 15 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 16 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 17 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 18 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 19 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 20 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 21 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 22 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 23 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 24 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 25 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 26 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 27 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 28 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 29 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 30 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 31 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 32 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 65, 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[ 81, 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:11:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:11:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.609851969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.694619510000001 Atomic positions (fractional): 1 K 0.36965147562615 0.75000000000000 0.58678809539799 39.098 2 K 0.13034852437385 0.25000000000000 0.08678809539799 39.098 3 K 0.63034852437385 0.25000000000000 0.41321190460201 39.098 4 K 0.86965147562615 0.75000000000000 0.91321190460201 39.098 5 K 0.94312082174245 0.45325184739119 0.70633334361483 39.098 6 K 0.44312082174245 0.04674815260881 0.79366665638517 39.098 7 K 0.55687917825755 0.54674815260881 0.20633334361483 39.098 8 K 0.05687917825755 0.95325184739119 0.29366665638517 39.098 9 K 0.05687917825755 0.54674815260881 0.29366665638517 39.098 10 K 0.55687917825755 0.95325184739119 0.20633334361483 39.098 11 K 0.44312082174245 0.45325184739119 0.79366665638517 39.098 12 K 0.94312082174245 0.04674815260881 0.70633334361483 39.098 13 Se 0.33757717382412 0.43035646329870 0.44750297887607 78.960 14 Se 0.66242282617588 0.93035646329870 0.55249702112393 78.960 15 Se 0.83757717382412 0.06964353670130 0.05249702112393 78.960 16 Se 0.16242282617588 0.56964353670130 0.94750297887607 78.960 17 Se 0.01438386281584 0.75000000000000 0.58603647632739 78.960 18 Se 0.51438386281584 0.75000000000000 0.91396352367261 78.960 19 Se 0.48561613718416 0.25000000000000 0.08603647632739 78.960 20 Se 0.98561613718416 0.25000000000000 0.41396352367261 78.960 21 Se 0.80834984346498 0.75000000000000 0.23893018885620 78.960 22 Se 0.30834984346498 0.75000000000000 0.26106981114380 78.960 23 Se 0.69165015653502 0.25000000000000 0.73893018885620 78.960 24 Se 0.19165015653502 0.25000000000000 0.76106981114380 78.960 25 Se 0.66242282617588 0.56964353670130 0.55249702112393 78.960 26 Se 0.16242282617588 0.93035646329870 0.94750297887607 78.960 27 Se 0.83757717382412 0.43035646329870 0.05249702112393 78.960 28 Se 0.33757717382412 0.06964353670130 0.44750297887607 78.960 29 Nb 0.21502018926710 0.25000000000000 0.51465552915414 92.906 30 Nb 0.71502018926710 0.25000000000000 0.98534447084586 92.906 31 Nb 0.28497981073290 0.75000000000000 0.01465552915414 92.906 32 Nb 0.78497981073290 0.75000000000000 0.48534447084586 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.219703939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.004417510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.389239020000002 Atomic positions (fractional): 1 K 0.18482573781307 0.75000000000000 0.29339404769899 39.098 > 1 2 K 0.68482573781307 0.75000000000000 0.29339404769899 39.098 > 1 3 K 0.18482573781307 0.75000000000000 0.79339404769899 39.098 > 1 4 K 0.68482573781307 0.75000000000000 0.79339404769899 39.098 > 1 5 K 0.06517426218693 0.25000000000000 0.04339404769899 39.098 > 5 6 K 0.56517426218693 0.25000000000000 0.04339404769899 39.098 > 5 7 K 0.06517426218693 0.25000000000000 0.54339404769899 39.098 > 5 8 K 0.56517426218693 0.25000000000000 0.54339404769899 39.098 > 5 9 K 0.31517426218693 0.25000000000000 0.20660595230101 39.098 > 9 10 K 0.81517426218693 0.25000000000000 0.20660595230101 39.098 > 9 11 K 0.31517426218693 0.25000000000000 0.70660595230101 39.098 > 9 12 K 0.81517426218693 0.25000000000000 0.70660595230101 39.098 > 9 13 K 0.43482573781307 0.75000000000000 0.45660595230101 39.098 > 13 14 K 0.93482573781307 0.75000000000000 0.45660595230101 39.098 > 13 15 K 0.43482573781307 0.75000000000000 0.95660595230101 39.098 > 13 16 K 0.93482573781307 0.75000000000000 0.95660595230101 39.098 > 13 17 K 0.47156041087122 0.45325184739119 0.35316667180742 39.098 > 17 18 K 0.97156041087122 0.45325184739119 0.35316667180742 39.098 > 17 19 K 0.47156041087122 0.45325184739119 0.85316667180742 39.098 > 17 20 K 0.97156041087122 0.45325184739119 0.85316667180742 39.098 > 17 21 K 0.22156041087122 0.04674815260881 0.39683332819258 39.098 > 21 22 K 0.72156041087122 0.04674815260881 0.39683332819258 39.098 > 21 23 K 0.22156041087122 0.04674815260881 0.89683332819258 39.098 > 21 24 K 0.72156041087122 0.04674815260881 0.89683332819258 39.098 > 21 25 K 0.27843958912878 0.54674815260881 0.10316667180742 39.098 > 25 26 K 0.77843958912878 0.54674815260881 0.10316667180742 39.098 > 25 27 K 0.27843958912878 0.54674815260881 0.60316667180742 39.098 > 25 28 K 0.77843958912878 0.54674815260881 0.60316667180742 39.098 > 25 29 K 0.02843958912878 0.95325184739119 0.14683332819258 39.098 > 29 30 K 0.52843958912878 0.95325184739119 0.14683332819258 39.098 > 29 31 K 0.02843958912878 0.95325184739119 0.64683332819258 39.098 > 29 32 K 0.52843958912878 0.95325184739119 0.64683332819258 39.098 > 29 33 K 0.02843958912878 0.54674815260881 0.14683332819258 39.098 > 33 34 K 0.52843958912878 0.54674815260881 0.14683332819258 39.098 > 33 35 K 0.02843958912878 0.54674815260881 0.64683332819258 39.098 > 33 36 K 0.52843958912878 0.54674815260881 0.64683332819258 39.098 > 33 37 K 0.27843958912878 0.95325184739119 0.10316667180742 39.098 > 37 38 K 0.77843958912878 0.95325184739119 0.10316667180742 39.098 > 37 39 K 0.27843958912878 0.95325184739119 0.60316667180742 39.098 > 37 40 K 0.77843958912878 0.95325184739119 0.60316667180742 39.098 > 37 41 K 0.22156041087122 0.45325184739119 0.39683332819258 39.098 > 41 42 K 0.72156041087122 0.45325184739119 0.39683332819258 39.098 > 41 43 K 0.22156041087122 0.45325184739119 0.89683332819258 39.098 > 41 44 K 0.72156041087122 0.45325184739119 0.89683332819258 39.098 > 41 45 K 0.47156041087122 0.04674815260881 0.35316667180742 39.098 > 45 46 K 0.97156041087122 0.04674815260881 0.35316667180742 39.098 > 45 47 K 0.47156041087122 0.04674815260881 0.85316667180742 39.098 > 45 48 K 0.97156041087122 0.04674815260881 0.85316667180742 39.098 > 45 49 Se 0.16878858691206 0.43035646329870 0.22375148943803 78.960 > 49 50 Se 0.66878858691206 0.43035646329870 0.22375148943803 78.960 > 49 51 Se 0.16878858691206 0.43035646329870 0.72375148943803 78.960 > 49 52 Se 0.66878858691206 0.43035646329870 0.72375148943803 78.960 > 49 53 Se 0.33121141308794 0.93035646329870 0.27624851056197 78.960 > 53 54 Se 0.83121141308794 0.93035646329870 0.27624851056197 78.960 > 53 55 Se 0.33121141308794 0.93035646329870 0.77624851056197 78.960 > 53 56 Se 0.83121141308794 0.93035646329870 0.77624851056197 78.960 > 53 57 Se 0.41878858691206 0.06964353670130 0.02624851056197 78.960 > 57 58 Se 0.91878858691206 0.06964353670130 0.02624851056197 78.960 > 57 59 Se 0.41878858691206 0.06964353670130 0.52624851056197 78.960 > 57 60 Se 0.91878858691206 0.06964353670130 0.52624851056197 78.960 > 57 61 Se 0.08121141308794 0.56964353670130 0.47375148943803 78.960 > 61 62 Se 0.58121141308794 0.56964353670130 0.47375148943803 78.960 > 61 63 Se 0.08121141308794 0.56964353670130 0.97375148943803 78.960 > 61 64 Se 0.58121141308794 0.56964353670130 0.97375148943803 78.960 > 61 65 Se 0.00719193140792 0.75000000000000 0.29301823816369 78.960 > 65 66 Se 0.50719193140792 0.75000000000000 0.29301823816369 78.960 > 65 67 Se 0.00719193140792 0.75000000000000 0.79301823816369 78.960 > 65 68 Se 0.50719193140792 0.75000000000000 0.79301823816369 78.960 > 65 69 Se 0.25719193140792 0.75000000000000 0.45698176183631 78.960 > 69 70 Se 0.75719193140792 0.75000000000000 0.45698176183631 78.960 > 69 71 Se 0.25719193140792 0.75000000000000 0.95698176183631 78.960 > 69 72 Se 0.75719193140792 0.75000000000000 0.95698176183631 78.960 > 69 73 Se 0.24280806859208 0.25000000000000 0.04301823816369 78.960 > 73 74 Se 0.74280806859208 0.25000000000000 0.04301823816369 78.960 > 73 75 Se 0.24280806859208 0.25000000000000 0.54301823816369 78.960 > 73 76 Se 0.74280806859208 0.25000000000000 0.54301823816369 78.960 > 73 77 Se 0.49280806859208 0.25000000000000 0.20698176183631 78.960 > 77 78 Se 0.99280806859208 0.25000000000000 0.20698176183631 78.960 > 77 79 Se 0.49280806859208 0.25000000000000 0.70698176183631 78.960 > 77 80 Se 0.99280806859208 0.25000000000000 0.70698176183631 78.960 > 77 81 Se 0.40417492173249 0.75000000000000 0.11946509442810 78.960 > 81 82 Se 0.90417492173249 0.75000000000000 0.11946509442810 78.960 > 81 83 Se 0.40417492173249 0.75000000000000 0.61946509442810 78.960 > 81 84 Se 0.90417492173249 0.75000000000000 0.61946509442810 78.960 > 81 85 Se 0.15417492173249 0.75000000000000 0.13053490557190 78.960 > 85 86 Se 0.65417492173249 0.75000000000000 0.13053490557190 78.960 > 85 87 Se 0.15417492173249 0.75000000000000 0.63053490557190 78.960 > 85 88 Se 0.65417492173249 0.75000000000000 0.63053490557190 78.960 > 85 89 Se 0.34582507826751 0.25000000000000 0.36946509442810 78.960 > 89 90 Se 0.84582507826751 0.25000000000000 0.36946509442810 78.960 > 89 91 Se 0.34582507826751 0.25000000000000 0.86946509442810 78.960 > 89 92 Se 0.84582507826751 0.25000000000000 0.86946509442810 78.960 > 89 93 Se 0.09582507826751 0.25000000000000 0.38053490557190 78.960 > 93 94 Se 0.59582507826751 0.25000000000000 0.38053490557190 78.960 > 93 95 Se 0.09582507826751 0.25000000000000 0.88053490557190 78.960 > 93 96 Se 0.59582507826751 0.25000000000000 0.88053490557190 78.960 > 93 97 Se 0.33121141308794 0.56964353670130 0.27624851056197 78.960 > 97 98 Se 0.83121141308794 0.56964353670130 0.27624851056197 78.960 > 97 99 Se 0.33121141308794 0.56964353670130 0.77624851056197 78.960 > 97 100 Se 0.83121141308794 0.56964353670130 0.77624851056197 78.960 > 97 101 Se 0.08121141308794 0.93035646329870 0.47375148943803 78.960 > 101 102 Se 0.58121141308794 0.93035646329870 0.47375148943803 78.960 > 101 103 Se 0.08121141308794 0.93035646329870 0.97375148943803 78.960 > 101 104 Se 0.58121141308794 0.93035646329870 0.97375148943803 78.960 > 101 105 Se 0.41878858691206 0.43035646329870 0.02624851056197 78.960 > 105 106 Se 0.91878858691206 0.43035646329870 0.02624851056197 78.960 > 105 107 Se 0.41878858691206 0.43035646329870 0.52624851056197 78.960 > 105 108 Se 0.91878858691206 0.43035646329870 0.52624851056197 78.960 > 105 109 Se 0.16878858691206 0.06964353670130 0.22375148943803 78.960 > 109 110 Se 0.66878858691206 0.06964353670130 0.22375148943803 78.960 > 109 111 Se 0.16878858691206 0.06964353670130 0.72375148943803 78.960 > 109 112 Se 0.66878858691206 0.06964353670130 0.72375148943803 78.960 > 109 113 Nb 0.10751009463355 0.25000000000000 0.25732776457707 92.906 > 113 114 Nb 0.60751009463355 0.25000000000000 0.25732776457707 92.906 > 113 115 Nb 0.10751009463355 0.25000000000000 0.75732776457707 92.906 > 113 116 Nb 0.60751009463355 0.25000000000000 0.75732776457707 92.906 > 113 117 Nb 0.35751009463355 0.25000000000000 0.49267223542293 92.906 > 117 118 Nb 0.85751009463355 0.25000000000000 0.49267223542293 92.906 > 117 119 Nb 0.35751009463355 0.25000000000000 0.99267223542293 92.906 > 117 120 Nb 0.85751009463355 0.25000000000000 0.99267223542293 92.906 > 117 121 Nb 0.14248990536645 0.75000000000000 0.00732776457707 92.906 > 121 122 Nb 0.64248990536645 0.75000000000000 0.00732776457707 92.906 > 121 123 Nb 0.14248990536645 0.75000000000000 0.50732776457707 92.906 > 121 124 Nb 0.64248990536645 0.75000000000000 0.50732776457707 92.906 > 121 125 Nb 0.39248990536645 0.75000000000000 0.24267223542293 92.906 > 125 126 Nb 0.89248990536645 0.75000000000000 0.24267223542293 92.906 > 125 127 Nb 0.39248990536645 0.75000000000000 0.74267223542293 92.906 > 125 128 Nb 0.89248990536645 0.75000000000000 0.74267223542293 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5652269 0.0000000 0.0000000 0.0000000 4.8151934 0.0000000 0.0000000 0.0000000 4.4596416 -------------------------- Born effective charges -------------------------- 1 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 2 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 3 K 1.5065080 0.0000000 -0.0323674 0.0000000 1.1592775 0.0000000 0.1155065 0.0000000 1.5423268 4 K 1.5065080 0.0000000 0.0323674 0.0000000 1.1592775 0.0000000 -0.1155065 0.0000000 1.5423268 5 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 6 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 7 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 8 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 9 K 1.1126585 -0.3109573 -0.0616951 -0.0541500 1.2501766 -0.0622311 -0.1764044 -0.1006866 1.0480613 10 K 1.1126585 0.3109573 0.0616951 0.0541500 1.2501766 -0.0622311 0.1764044 -0.1006866 1.0480613 11 K 1.1126585 -0.3109573 0.0616951 -0.0541500 1.2501766 0.0622311 0.1764044 0.1006866 1.0480613 12 K 1.1126585 0.3109573 -0.0616951 0.0541500 1.2501766 0.0622311 -0.1764044 0.1006866 1.0480613 13 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 14 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 15 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 16 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 17 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 18 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 19 Se -2.4944296 0.0000000 0.7621130 0.0000000 -0.7264834 0.0000000 0.4522763 0.0000000 -1.0250982 20 Se -2.4944296 0.0000000 -0.7621130 0.0000000 -0.7264834 0.0000000 -0.4522763 0.0000000 -1.0250982 21 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 22 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 23 Se -0.7796739 0.0000000 -0.1989542 0.0000000 -0.6856153 0.0000000 -0.1777691 0.0000000 -2.8957441 24 Se -0.7796739 0.0000000 0.1989542 0.0000000 -0.6856153 0.0000000 0.1777691 0.0000000 -2.8957441 25 Se -1.2252171 -0.6721303 0.2903123 -1.0525362 -2.3175522 0.5721599 0.3264715 0.6907379 -0.8736124 26 Se -1.2252171 0.6721303 -0.2903123 1.0525362 -2.3175522 0.5721599 -0.3264715 0.6907379 -0.8736124 27 Se -1.2252171 -0.6721303 -0.2903123 -1.0525362 -2.3175522 -0.5721599 -0.3264715 -0.6907379 -0.8736124 28 Se -1.2252171 0.6721303 0.2903123 1.0525362 -2.3175522 -0.5721599 0.3264715 -0.6907379 -0.8736124 29 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 30 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 31 Nb 1.9927126 0.0000000 -0.0572654 0.0000000 2.3875725 0.0000000 0.2322791 0.0000000 2.0296177 32 Nb 1.9927126 0.0000000 0.0572654 0.0000000 2.3875725 0.0000000 -0.2322791 0.0000000 2.0296177 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.41, Number of G-points: 277, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.748 ( 0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 9.600 ( 0.000 0.000 0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 9.675 ( 0.000 0.000 0.000) 0.000 9.717 ( 0.000 0.000 0.000) 0.000 9.795 ( 0.000 0.000 0.000) 0.000 9.891 ( 0.000 0.000 0.000) 0.000 9.900 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 14.421 0.000 0.000) 14.421 0.310 ( 14.166 0.000 0.000) 14.166 0.623 ( 28.484 0.000 0.000) 28.484 0.800 ( 4.744 0.000 0.000) 4.744 0.817 ( -3.031 0.000 0.000) 3.031 0.986 ( 2.822 0.000 0.000) 2.822 1.096 ( 9.436 0.000 0.000) 9.436 1.131 ( 2.633 0.000 0.000) 2.633 1.150 ( 4.892 0.000 0.000) 4.892 1.166 ( -4.472 0.000 0.000) 4.472 1.166 ( -9.262 0.000 0.000) 9.262 1.272 ( -0.490 0.000 0.000) 0.490 1.321 ( -7.970 0.000 0.000) 7.970 1.380 ( 0.869 0.000 0.000) 0.869 1.420 ( -2.451 0.000 0.000) 2.451 1.436 ( -2.414 0.000 0.000) 2.414 1.504 ( 2.129 0.000 0.000) 2.129 1.527 ( -2.222 0.000 0.000) 2.222 1.542 ( -1.011 0.000 0.000) 1.011 1.644 ( 4.303 0.000 0.000) 4.303 1.674 ( -3.761 0.000 0.000) 3.761 1.691 ( -0.621 0.000 0.000) 0.621 1.710 ( 6.994 0.000 0.000) 6.994 1.790 ( -2.941 0.000 0.000) 2.941 1.861 ( 0.158 0.000 0.000) 0.158 1.884 ( -0.574 0.000 0.000) 0.574 1.950 ( 2.289 0.000 0.000) 2.289 1.981 ( 1.442 0.000 0.000) 1.442 2.106 ( 2.879 0.000 0.000) 2.879 2.263 ( 2.268 0.000 0.000) 2.268 2.323 ( -0.861 0.000 0.000) 0.861 2.387 ( -2.469 0.000 0.000) 2.469 2.442 ( -5.943 0.000 0.000) 5.943 2.485 ( -0.943 0.000 0.000) 0.943 2.503 ( -4.060 0.000 0.000) 4.060 2.552 ( 3.242 0.000 0.000) 3.242 2.567 ( 4.632 0.000 0.000) 4.632 2.617 ( -1.054 0.000 0.000) 1.054 2.678 ( -0.267 0.000 0.000) 0.267 2.684 ( 0.945 0.000 0.000) 0.945 2.775 ( -3.157 0.000 0.000) 3.157 2.776 ( -2.347 0.000 0.000) 2.347 2.847 ( -0.384 0.000 0.000) 0.384 2.858 ( -2.570 0.000 0.000) 2.570 2.925 ( 1.074 0.000 0.000) 1.074 3.000 ( -0.798 0.000 0.000) 0.798 3.010 ( 2.370 0.000 0.000) 2.370 3.017 ( -1.207 0.000 0.000) 1.207 3.039 ( 6.054 0.000 0.000) 6.054 3.076 ( -2.493 0.000 0.000) 2.493 3.106 ( -0.272 0.000 0.000) 0.272 3.127 ( -1.305 0.000 0.000) 1.305 3.137 ( 1.066 0.000 0.000) 1.066 3.174 ( 0.320 0.000 0.000) 0.320 3.186 ( 1.000 0.000 0.000) 1.000 3.201 ( -0.547 0.000 0.000) 0.547 3.226 ( 1.519 0.000 0.000) 1.519 3.296 ( 0.749 0.000 0.000) 0.749 3.299 ( 1.733 0.000 0.000) 1.733 3.331 ( -1.767 0.000 0.000) 1.767 3.338 ( 0.069 0.000 0.000) 0.069 3.340 ( 2.420 0.000 0.000) 2.420 3.448 ( 2.337 0.000 0.000) 2.337 3.487 ( -0.477 0.000 0.000) 0.477 3.516 ( -2.113 0.000 0.000) 2.113 3.529 ( -0.091 0.000 0.000) 0.091 3.572 ( -3.424 0.000 0.000) 3.424 3.600 ( -1.875 0.000 0.000) 1.875 3.646 ( -1.132 0.000 0.000) 1.132 3.716 ( -2.917 0.000 0.000) 2.917 3.762 ( -0.109 0.000 0.000) 0.109 3.772 ( 0.589 0.000 0.000) 0.589 3.780 ( -0.076 0.000 0.000) 0.076 3.810 ( 2.222 0.000 0.000) 2.222 3.873 ( -1.844 0.000 0.000) 1.844 3.941 ( -1.357 0.000 0.000) 1.357 3.960 ( 2.421 0.000 0.000) 2.421 4.017 ( 0.137 0.000 0.000) 0.137 4.051 ( 3.244 0.000 0.000) 3.244 4.358 ( -3.803 0.000 0.000) 3.803 7.476 ( -0.094 0.000 0.000) 0.094 7.482 ( -0.158 0.000 0.000) 0.158 7.493 ( 0.219 0.000 0.000) 0.219 7.502 ( 0.108 0.000 0.000) 0.108 9.545 ( 0.416 0.000 0.000) 0.416 9.579 ( 0.128 0.000 0.000) 0.128 9.602 ( -0.034 0.000 0.000) 0.034 9.604 ( -0.455 0.000 0.000) 0.455 9.624 ( 0.228 0.000 0.000) 0.228 9.649 ( 0.371 0.000 0.000) 0.371 9.666 ( -0.785 0.000 0.000) 0.785 9.695 ( -1.740 0.000 0.000) 1.740 9.896 ( 0.406 0.000 0.000) 0.406 9.904 ( 0.349 0.000 0.000) 0.349 9.949 ( 1.026 0.000 0.000) 1.026 10.005 ( -0.531 0.000 0.000) 0.531 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 10.638 0.000 0.000) 10.638 0.600 ( 14.827 0.000 0.000) 14.827 0.739 ( -5.284 0.000 0.000) 5.284 0.894 ( -12.321 0.000 0.000) 12.321 0.929 ( 6.981 0.000 0.000) 6.981 1.028 ( -0.590 0.000 0.000) 0.590 1.093 ( -0.809 0.000 0.000) 0.809 1.153 ( -4.719 0.000 0.000) 4.719 1.188 ( 20.935 0.000 0.000) 20.935 1.190 ( -0.199 0.000 0.000) 0.199 1.217 ( -3.162 0.000 0.000) 3.162 1.241 ( 5.674 0.000 0.000) 5.674 1.314 ( 6.390 0.000 0.000) 6.390 1.352 ( -4.637 0.000 0.000) 4.637 1.386 ( -0.419 0.000 0.000) 0.419 1.436 ( 2.629 0.000 0.000) 2.629 1.497 ( -1.195 0.000 0.000) 1.195 1.518 ( 0.123 0.000 0.000) 0.123 1.557 ( -1.195 0.000 0.000) 1.195 1.560 ( -11.022 0.000 0.000) 11.022 1.615 ( 2.330 0.000 0.000) 2.330 1.711 ( -4.608 0.000 0.000) 4.608 1.739 ( 2.981 0.000 0.000) 2.981 1.784 ( -0.272 0.000 0.000) 0.272 1.873 ( 0.553 0.000 0.000) 0.553 1.879 ( -0.107 0.000 0.000) 0.107 1.986 ( 1.222 0.000 0.000) 1.222 1.998 ( 0.125 0.000 0.000) 0.125 2.181 ( 4.473 0.000 0.000) 4.473 2.303 ( -6.972 0.000 0.000) 6.972 2.316 ( 0.398 0.000 0.000) 0.398 2.337 ( 4.593 0.000 0.000) 4.593 2.340 ( -1.824 0.000 0.000) 1.824 2.423 ( -3.408 0.000 0.000) 3.408 2.491 ( 1.810 0.000 0.000) 1.810 2.553 ( -3.677 0.000 0.000) 3.677 2.627 ( 3.637 0.000 0.000) 3.637 2.668 ( 4.021 0.000 0.000) 4.021 2.670 ( -0.159 0.000 0.000) 0.159 2.689 ( -1.751 0.000 0.000) 1.751 2.709 ( -2.310 0.000 0.000) 2.310 2.770 ( 2.702 0.000 0.000) 2.702 2.780 ( -4.617 0.000 0.000) 4.617 2.828 ( -1.931 0.000 0.000) 1.931 2.948 ( 1.253 0.000 0.000) 1.253 2.976 ( -1.333 0.000 0.000) 1.333 2.990 ( -0.422 0.000 0.000) 0.422 3.014 ( -2.285 0.000 0.000) 2.285 3.060 ( 1.783 0.000 0.000) 1.783 3.098 ( -1.678 0.000 0.000) 1.678 3.129 ( 1.908 0.000 0.000) 1.908 3.162 ( -1.129 0.000 0.000) 1.129 3.168 ( 5.146 0.000 0.000) 5.146 3.201 ( 3.486 0.000 0.000) 3.486 3.201 ( 0.463 0.000 0.000) 0.463 3.203 ( 0.287 0.000 0.000) 0.287 3.239 ( 0.496 0.000 0.000) 0.496 3.305 ( -2.761 0.000 0.000) 2.761 3.308 ( -0.436 0.000 0.000) 0.436 3.312 ( -0.366 0.000 0.000) 0.366 3.328 ( 1.712 0.000 0.000) 1.712 3.376 ( -0.608 0.000 0.000) 0.608 3.472 ( -0.570 0.000 0.000) 0.570 3.476 ( 0.410 0.000 0.000) 0.410 3.479 ( -0.183 0.000 0.000) 0.183 3.505 ( -2.683 0.000 0.000) 2.683 3.540 ( 1.184 0.000 0.000) 1.184 3.569 ( -1.324 0.000 0.000) 1.324 3.631 ( 0.153 0.000 0.000) 0.153 3.658 ( -2.263 0.000 0.000) 2.263 3.769 ( 0.492 0.000 0.000) 0.492 3.777 ( -0.160 0.000 0.000) 0.160 3.788 ( 1.126 0.000 0.000) 1.126 3.826 ( -2.361 0.000 0.000) 2.361 3.859 ( 2.308 0.000 0.000) 2.308 3.904 ( -2.056 0.000 0.000) 2.056 4.001 ( 1.356 0.000 0.000) 1.356 4.017 ( -0.279 0.000 0.000) 0.279 4.141 ( 5.133 0.000 0.000) 5.133 4.256 ( -5.637 0.000 0.000) 5.637 7.477 ( 0.118 0.000 0.000) 0.118 7.479 ( -0.104 0.000 0.000) 0.104 7.497 ( 0.213 0.000 0.000) 0.213 7.501 ( -0.187 0.000 0.000) 0.187 9.561 ( 1.146 0.000 0.000) 1.146 9.584 ( 0.327 0.000 0.000) 0.327 9.589 ( -1.187 0.000 0.000) 1.187 9.594 ( -0.495 0.000 0.000) 0.495 9.632 ( 0.568 0.000 0.000) 0.568 9.648 ( -0.892 0.000 0.000) 0.892 9.656 ( 0.296 0.000 0.000) 0.296 9.665 ( -0.789 0.000 0.000) 0.789 9.905 ( 0.406 0.000 0.000) 0.406 9.909 ( 0.045 0.000 0.000) 0.045 9.971 ( 1.021 0.000 0.000) 1.021 9.990 ( -0.824 0.000 0.000) 0.824 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 15.727 0.000) 15.727 0.278 ( 0.000 15.195 0.000) 15.195 0.478 ( 0.000 24.780 0.000) 24.780 0.818 ( 0.000 6.508 0.000) 6.508 0.894 ( 0.000 4.254 0.000) 4.254 0.942 ( 0.000 -3.016 0.000) 3.016 1.018 ( 0.000 3.551 0.000) 3.551 1.052 ( 0.000 -2.736 0.000) 2.736 1.165 ( 0.000 -13.626 0.000) 13.626 1.234 ( 0.000 1.271 0.000) 1.271 1.247 ( 0.000 -1.300 0.000) 1.300 1.279 ( 0.000 1.240 0.000) 1.240 1.304 ( 0.000 1.953 0.000) 1.953 1.380 ( 0.000 -7.768 0.000) 7.768 1.484 ( 0.000 -4.145 0.000) 4.145 1.502 ( 0.000 -1.739 0.000) 1.739 1.503 ( 0.000 1.794 0.000) 1.794 1.537 ( 0.000 -2.519 0.000) 2.519 1.585 ( 0.000 1.566 0.000) 1.566 1.591 ( 0.000 2.273 0.000) 2.273 1.597 ( 0.000 5.755 0.000) 5.755 1.677 ( 0.000 -0.824 0.000) 0.824 1.733 ( 0.000 1.120 0.000) 1.120 1.778 ( 0.000 -6.304 0.000) 6.304 1.879 ( 0.000 -0.520 0.000) 0.520 1.910 ( 0.000 1.306 0.000) 1.306 1.955 ( 0.000 -0.166 0.000) 0.166 1.968 ( 0.000 -3.006 0.000) 3.006 2.098 ( 0.000 2.599 0.000) 2.599 2.248 ( 0.000 0.387 0.000) 0.387 2.347 ( 0.000 1.136 0.000) 1.136 2.486 ( 0.000 -2.489 0.000) 2.489 2.500 ( 0.000 -0.222 0.000) 0.222 2.510 ( 0.000 0.298 0.000) 0.298 2.549 ( 0.000 0.381 0.000) 0.381 2.551 ( 0.000 1.154 0.000) 1.154 2.596 ( 0.000 2.517 0.000) 2.517 2.597 ( 0.000 0.074 0.000) 0.074 2.610 ( 0.000 2.782 0.000) 2.782 2.694 ( 0.000 -0.142 0.000) 0.142 2.774 ( 0.000 -2.357 0.000) 2.357 2.803 ( 0.000 -2.388 0.000) 2.388 2.843 ( 0.000 -3.592 0.000) 3.592 2.865 ( 0.000 -6.614 0.000) 6.614 2.909 ( 0.000 2.909 0.000) 2.909 2.942 ( 0.000 2.194 0.000) 2.194 2.998 ( 0.000 -0.723 0.000) 0.723 3.004 ( 0.000 -1.231 0.000) 1.231 3.047 ( 0.000 -0.232 0.000) 0.232 3.076 ( 0.000 3.954 0.000) 3.954 3.095 ( 0.000 -2.438 0.000) 2.438 3.107 ( 0.000 -3.641 0.000) 3.641 3.145 ( 0.000 0.302 0.000) 0.302 3.165 ( 0.000 -1.621 0.000) 1.621 3.168 ( 0.000 1.479 0.000) 1.479 3.180 ( 0.000 -0.340 0.000) 0.340 3.183 ( 0.000 1.739 0.000) 1.739 3.260 ( 0.000 -1.326 0.000) 1.326 3.265 ( 0.000 4.306 0.000) 4.306 3.302 ( 0.000 -3.024 0.000) 3.024 3.359 ( 0.000 3.510 0.000) 3.510 3.397 ( 0.000 2.254 0.000) 2.254 3.452 ( 0.000 3.371 0.000) 3.371 3.483 ( 0.000 -1.125 0.000) 1.125 3.506 ( 0.000 0.673 0.000) 0.673 3.543 ( 0.000 0.825 0.000) 0.825 3.622 ( 0.000 -0.507 0.000) 0.507 3.633 ( 0.000 0.155 0.000) 0.155 3.649 ( 0.000 -2.309 0.000) 2.309 3.670 ( 0.000 1.175 0.000) 1.175 3.737 ( 0.000 -0.905 0.000) 0.905 3.759 ( 0.000 -0.295 0.000) 0.295 3.831 ( 0.000 3.103 0.000) 3.103 3.901 ( 0.000 0.706 0.000) 0.706 3.919 ( 0.000 -0.528 0.000) 0.528 3.947 ( 0.000 -0.859 0.000) 0.859 4.003 ( 0.000 -1.166 0.000) 1.166 4.005 ( 0.000 -1.064 0.000) 1.064 4.067 ( 0.000 -0.139 0.000) 0.139 4.079 ( 0.000 -0.356 0.000) 0.356 7.477 ( 0.000 0.254 0.000) 0.254 7.485 ( 0.000 -0.089 0.000) 0.089 7.487 ( 0.000 -0.111 0.000) 0.111 7.498 ( 0.000 -0.236 0.000) 0.236 9.527 ( 0.000 0.650 0.000) 0.650 9.548 ( 0.000 0.606 0.000) 0.606 9.588 ( 0.000 1.126 0.000) 1.126 9.619 ( 0.000 1.868 0.000) 1.868 9.647 ( 0.000 0.472 0.000) 0.472 9.687 ( 0.000 1.023 0.000) 1.023 9.703 ( 0.000 -1.438 0.000) 1.438 9.770 ( 0.000 -2.437 0.000) 2.437 9.895 ( 0.000 -0.506 0.000) 0.506 9.909 ( 0.000 1.634 0.000) 1.634 9.919 ( 0.000 -1.648 0.000) 1.648 10.005 ( 0.000 -1.093 0.000) 1.093 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 10.664 10.706 0.000) 15.111 0.462 ( 11.255 10.101 0.000) 15.123 0.674 ( 14.185 8.875 0.000) 16.732 0.872 ( -2.510 5.487 0.000) 6.034 0.897 ( 9.030 7.796 0.000) 11.929 0.977 ( 3.098 -2.136 0.000) 3.763 1.051 ( 3.699 -2.377 0.000) 4.397 1.105 ( -2.878 -8.758 0.000) 9.218 1.115 ( 3.996 -2.449 0.000) 4.687 1.195 ( -6.870 3.049 0.000) 7.516 1.209 ( -3.338 1.167 0.000) 3.536 1.221 ( -3.096 -0.187 0.000) 3.102 1.277 ( 1.547 1.070 0.000) 1.881 1.418 ( -2.971 0.105 0.000) 2.973 1.435 ( 3.561 -1.072 0.000) 3.718 1.456 ( -4.049 0.631 0.000) 4.098 1.457 ( -0.826 -3.061 0.000) 3.170 1.490 ( -1.404 -2.422 0.000) 2.800 1.604 ( -0.419 4.859 0.000) 4.877 1.626 ( 0.517 -2.305 0.000) 2.362 1.677 ( -1.160 0.331 0.000) 1.206 1.699 ( 3.583 -2.556 0.000) 4.401 1.707 ( -0.536 1.755 0.000) 1.835 1.744 ( -0.730 -4.008 0.000) 4.074 1.879 ( 0.234 0.946 0.000) 0.974 1.905 ( -0.183 2.075 0.000) 2.083 1.959 ( 1.464 0.363 0.000) 1.508 1.988 ( 2.101 0.449 0.000) 2.148 2.123 ( 2.235 1.905 0.000) 2.936 2.252 ( 1.638 -0.810 0.000) 1.827 2.337 ( -0.663 1.588 0.000) 1.721 2.435 ( -3.055 3.033 0.000) 4.305 2.445 ( -5.526 0.142 0.000) 5.527 2.501 ( -4.371 -0.251 0.000) 4.378 2.505 ( -1.608 2.033 0.000) 2.592 2.525 ( 1.643 -2.103 0.000) 2.669 2.565 ( 2.703 -0.333 0.000) 2.723 2.633 ( -1.707 1.015 0.000) 1.986 2.685 ( 1.778 0.750 0.000) 1.930 2.698 ( 1.526 1.209 0.000) 1.947 2.753 ( -1.025 -1.658 0.000) 1.949 2.758 ( -3.582 -2.646 0.000) 4.453 2.834 ( -1.234 -2.162 0.000) 2.489 2.850 ( -0.568 0.385 0.000) 0.686 2.918 ( 2.021 -4.176 0.000) 4.639 2.944 ( 0.126 1.216 0.000) 1.222 2.990 ( -0.808 -0.908 0.000) 1.215 3.014 ( -0.806 -4.520 0.000) 4.591 3.039 ( 0.758 2.274 0.000) 2.397 3.088 ( 0.923 -0.829 0.000) 1.240 3.106 ( 0.783 1.572 0.000) 1.756 3.130 ( -0.809 0.500 0.000) 0.951 3.141 ( 1.799 -1.385 0.000) 2.271 3.183 ( 1.108 1.469 0.000) 1.840 3.184 ( 2.016 -0.318 0.000) 2.040 3.190 ( 1.237 0.692 0.000) 1.417 3.243 ( 0.691 -0.054 0.000) 0.693 3.245 ( 1.463 -1.669 0.000) 2.220 3.296 ( -0.756 -2.324 0.000) 2.444 3.307 ( 1.384 0.800 0.000) 1.599 3.356 ( -0.254 1.613 0.000) 1.633 3.385 ( -1.511 2.765 0.000) 3.150 3.477 ( 2.362 1.402 0.000) 2.747 3.489 ( -2.069 -1.107 0.000) 2.346 3.501 ( 0.336 -1.856 0.000) 1.886 3.535 ( -0.098 2.635 0.000) 2.637 3.600 ( -3.371 0.878 0.000) 3.484 3.601 ( -1.572 0.066 0.000) 1.573 3.663 ( -0.463 1.920 0.000) 1.975 3.665 ( 1.383 -2.200 0.000) 2.598 3.744 ( 0.415 -1.066 0.000) 1.144 3.765 ( 0.273 -0.685 0.000) 0.738 3.828 ( -0.132 3.641 0.000) 3.644 3.885 ( -1.369 1.155 0.000) 1.791 3.891 ( -2.752 4.985 0.000) 5.694 3.933 ( -1.235 -0.749 0.000) 1.444 3.959 ( 1.105 0.209 0.000) 1.125 4.006 ( 0.160 -1.113 0.000) 1.125 4.034 ( 2.615 -1.751 0.000) 3.148 4.234 ( 1.479 -9.005 0.000) 9.125 7.479 ( 0.003 0.285 0.000) 0.285 7.482 ( -0.119 0.008 0.000) 0.120 7.490 ( 0.186 -0.208 0.000) 0.279 7.500 ( 0.121 -0.228 0.000) 0.258 9.547 ( 0.981 -0.366 0.000) 1.047 9.556 ( 1.030 -0.176 0.000) 1.044 9.588 ( -0.036 0.938 0.000) 0.939 9.620 ( -0.084 1.874 0.000) 1.876 9.644 ( -0.320 0.535 0.000) 0.623 9.672 ( -1.470 -0.147 0.000) 1.477 9.686 ( -0.997 -0.253 0.000) 1.028 9.708 ( -2.854 1.834 0.000) 3.392 9.901 ( 0.462 -0.399 0.000) 0.610 9.910 ( 0.100 1.308 0.000) 1.312 9.932 ( 1.068 -1.596 0.000) 1.921 9.994 ( -0.705 -1.075 0.000) 1.285 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 13.205 6.658 0.000) 14.789 0.675 ( 8.610 8.829 0.000) 12.332 0.805 ( -4.164 6.283 0.000) 7.537 0.874 ( 3.594 -1.360 0.000) 3.843 0.962 ( -7.671 3.212 0.000) 8.317 1.023 ( -1.548 -0.914 0.000) 1.798 1.069 ( -0.904 -1.840 0.000) 2.050 1.080 ( -1.706 -5.154 0.000) 5.429 1.142 ( 3.611 -1.554 0.000) 3.931 1.155 ( -0.826 -5.304 0.000) 5.368 1.204 ( 4.442 -2.992 0.000) 5.356 1.278 ( 11.708 5.201 0.000) 12.811 1.323 ( -5.950 -3.423 0.000) 6.865 1.341 ( 4.296 1.631 0.000) 4.596 1.398 ( -0.847 1.087 0.000) 1.378 1.426 ( -0.028 -0.772 0.000) 0.772 1.475 ( -1.090 -0.695 0.000) 1.292 1.551 ( -4.648 -1.189 0.000) 4.798 1.575 ( 1.592 1.041 0.000) 1.902 1.587 ( -0.356 5.236 0.000) 5.248 1.633 ( -0.745 1.302 0.000) 1.500 1.673 ( -2.223 -4.901 0.000) 5.381 1.731 ( 1.763 -0.798 0.000) 1.936 1.770 ( -0.784 -1.333 0.000) 1.547 1.895 ( 0.667 2.314 0.000) 2.408 1.901 ( -0.214 2.723 0.000) 2.731 2.000 ( 1.745 1.122 0.000) 2.075 2.016 ( 0.315 1.419 0.000) 1.453 2.185 ( 3.935 0.816 0.000) 4.019 2.293 ( -5.428 0.205 0.000) 5.432 2.315 ( 4.026 -2.044 0.000) 4.515 2.356 ( -0.600 2.792 0.000) 2.856 2.383 ( -2.026 3.520 0.000) 4.061 2.404 ( -4.125 -1.739 0.000) 4.476 2.498 ( 1.266 0.575 0.000) 1.391 2.542 ( -1.782 -1.688 0.000) 2.454 2.604 ( 0.894 -1.230 0.000) 1.520 2.610 ( 1.197 -3.107 0.000) 3.330 2.678 ( -1.914 -1.348 0.000) 2.341 2.686 ( -2.707 -2.054 0.000) 3.398 2.725 ( 2.577 2.627 0.000) 3.680 2.787 ( -1.897 0.765 0.000) 2.046 2.791 ( 2.054 1.658 0.000) 2.639 2.839 ( -1.172 0.894 0.000) 1.474 2.943 ( 0.791 -3.164 0.000) 3.261 2.950 ( 0.521 -0.090 0.000) 0.528 2.969 ( -0.995 -1.114 0.000) 1.494 2.976 ( -2.058 -3.287 0.000) 3.878 3.062 ( 1.512 0.605 0.000) 1.629 3.095 ( -1.398 -0.068 0.000) 1.400 3.132 ( 1.730 0.044 0.000) 1.730 3.140 ( 0.867 -0.680 0.000) 1.102 3.190 ( 2.723 -0.600 0.000) 2.789 3.200 ( 0.269 1.967 0.000) 1.986 3.204 ( 1.374 1.697 0.000) 2.184 3.240 ( 0.955 2.338 0.000) 2.526 3.264 ( 1.409 -2.125 0.000) 2.549 3.270 ( 0.970 0.453 0.000) 1.071 3.284 ( -0.191 -2.298 0.000) 2.306 3.302 ( -1.502 -0.527 0.000) 1.592 3.342 ( -1.349 1.085 0.000) 1.731 3.353 ( -0.224 -1.371 0.000) 1.389 3.434 ( -1.999 -2.646 0.000) 3.316 3.461 ( -3.505 -3.013 0.000) 4.622 3.529 ( 1.862 2.945 0.000) 3.484 3.542 ( 0.347 4.054 0.000) 4.069 3.564 ( 0.147 1.370 0.000) 1.378 3.576 ( -0.750 0.716 0.000) 1.037 3.658 ( 0.163 2.741 0.000) 2.745 3.670 ( -0.638 1.566 0.000) 1.691 3.753 ( 0.501 -1.044 0.000) 1.158 3.764 ( -0.413 -1.006 0.000) 1.087 3.831 ( 0.557 3.691 0.000) 3.733 3.853 ( -1.470 2.405 0.000) 2.819 3.876 ( 0.717 2.087 0.000) 2.207 3.902 ( -1.562 -0.057 0.000) 1.563 3.989 ( 1.226 -1.306 0.000) 1.792 4.005 ( -0.354 -1.229 0.000) 1.279 4.105 ( 4.061 -3.583 0.000) 5.416 4.193 ( -3.946 -6.072 0.000) 7.242 7.479 ( 0.037 0.258 0.000) 0.261 7.480 ( -0.053 0.097 0.000) 0.110 7.494 ( 0.223 -0.232 0.000) 0.322 7.499 ( -0.193 -0.219 0.000) 0.292 9.567 ( 1.323 0.505 0.000) 1.416 9.579 ( 0.818 -0.805 0.000) 1.147 9.587 ( -0.070 0.291 0.000) 0.299 9.602 ( -1.676 1.204 0.000) 2.064 9.637 ( -0.098 0.604 0.000) 0.612 9.645 ( -0.780 -0.269 0.000) 0.825 9.672 ( -0.259 0.721 0.000) 0.766 9.676 ( -0.617 1.276 0.000) 1.417 9.910 ( 0.301 -0.008 0.000) 0.301 9.912 ( 0.043 0.623 0.000) 0.625 9.956 ( 1.105 -1.465 0.000) 1.835 9.977 ( -0.915 -1.282 0.000) 1.575 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 14.409 0.000) 14.409 0.569 ( 0.000 16.891 0.000) 16.891 0.791 ( 0.000 -11.843 0.000) 11.843 0.827 ( 0.000 3.038 0.000) 3.038 0.912 ( 0.000 -5.554 0.000) 5.554 0.930 ( 0.000 4.134 0.000) 4.134 1.007 ( 0.000 6.626 0.000) 6.626 1.051 ( 0.000 0.615 0.000) 0.615 1.081 ( 0.000 3.940 0.000) 3.940 1.215 ( 0.000 -8.914 0.000) 8.914 1.243 ( 0.000 2.818 0.000) 2.818 1.265 ( 0.000 1.138 0.000) 1.138 1.289 ( 0.000 -0.613 0.000) 0.613 1.364 ( 0.000 4.263 0.000) 4.263 1.377 ( 0.000 -8.316 0.000) 8.316 1.456 ( 0.000 -5.760 0.000) 5.760 1.498 ( 0.000 2.006 0.000) 2.006 1.550 ( 0.000 3.450 0.000) 3.450 1.561 ( 0.000 -3.956 0.000) 3.956 1.622 ( 0.000 2.283 0.000) 2.283 1.639 ( 0.000 -6.728 0.000) 6.728 1.651 ( 0.000 0.099 0.000) 0.099 1.706 ( 0.000 2.628 0.000) 2.628 1.739 ( 0.000 -0.731 0.000) 0.731 1.887 ( 0.000 0.946 0.000) 0.946 1.915 ( 0.000 -2.322 0.000) 2.322 1.936 ( 0.000 1.220 0.000) 1.220 1.950 ( 0.000 -0.451 0.000) 0.451 2.161 ( 0.000 4.073 0.000) 4.073 2.229 ( 0.000 -2.760 0.000) 2.760 2.380 ( 0.000 2.458 0.000) 2.458 2.432 ( 0.000 -3.163 0.000) 3.163 2.498 ( 0.000 0.201 0.000) 0.201 2.506 ( 0.000 -0.542 0.000) 0.542 2.559 ( 0.000 0.684 0.000) 0.684 2.567 ( 0.000 0.205 0.000) 0.205 2.631 ( 0.000 3.753 0.000) 3.753 2.659 ( 0.000 3.511 0.000) 3.511 2.671 ( 0.000 3.394 0.000) 3.394 2.695 ( 0.000 0.212 0.000) 0.212 2.741 ( 0.000 -0.921 0.000) 0.921 2.746 ( 0.000 -5.607 0.000) 5.607 2.751 ( 0.000 -3.454 0.000) 3.454 2.773 ( 0.000 -3.803 0.000) 3.803 2.949 ( 0.000 -1.637 0.000) 1.637 2.953 ( 0.000 -0.978 0.000) 0.978 2.953 ( 0.000 1.981 0.000) 1.981 2.981 ( 0.000 -1.188 0.000) 1.188 3.062 ( 0.000 -0.759 0.000) 0.759 3.066 ( 0.000 -0.855 0.000) 0.855 3.108 ( 0.000 4.091 0.000) 4.091 3.120 ( 0.000 0.801 0.000) 0.801 3.131 ( 0.000 -1.036 0.000) 1.036 3.166 ( 0.000 2.138 0.000) 2.138 3.172 ( 0.000 -2.311 0.000) 2.311 3.190 ( 0.000 0.057 0.000) 0.057 3.214 ( 0.000 1.468 0.000) 1.468 3.247 ( 0.000 -2.662 0.000) 2.662 3.255 ( 0.000 2.008 0.000) 2.008 3.296 ( 0.000 -1.151 0.000) 1.151 3.426 ( 0.000 3.984 0.000) 3.984 3.434 ( 0.000 1.665 0.000) 1.665 3.460 ( 0.000 -1.323 0.000) 1.323 3.488 ( 0.000 -2.475 0.000) 2.475 3.513 ( 0.000 3.190 0.000) 3.190 3.572 ( 0.000 -3.532 0.000) 3.532 3.575 ( 0.000 2.082 0.000) 2.082 3.606 ( 0.000 -1.276 0.000) 1.276 3.678 ( 0.000 2.170 0.000) 2.170 3.707 ( 0.000 2.539 0.000) 2.539 3.713 ( 0.000 -1.655 0.000) 1.655 3.745 ( 0.000 -1.402 0.000) 1.402 3.878 ( 0.000 1.990 0.000) 1.990 3.905 ( 0.000 -1.021 0.000) 1.021 3.917 ( 0.000 1.017 0.000) 1.017 3.932 ( 0.000 -0.678 0.000) 0.678 3.981 ( 0.000 -0.905 0.000) 0.905 3.983 ( 0.000 -1.052 0.000) 1.052 4.066 ( 0.000 0.101 0.000) 0.101 4.072 ( 0.000 -0.418 0.000) 0.418 7.484 ( 0.000 -0.011 0.000) 0.011 7.484 ( 0.000 0.424 0.000) 0.424 7.485 ( 0.000 -0.111 0.000) 0.111 7.492 ( 0.000 -0.411 0.000) 0.411 9.542 ( 0.000 0.878 0.000) 0.878 9.553 ( 0.000 -0.238 0.000) 0.238 9.617 ( 0.000 1.931 0.000) 1.931 9.647 ( 0.000 -0.279 0.000) 0.279 9.669 ( 0.000 2.090 0.000) 2.090 9.682 ( 0.000 0.432 0.000) 0.432 9.698 ( 0.000 -0.169 0.000) 0.169 9.718 ( 0.000 -3.015 0.000) 3.015 9.884 ( 0.000 -0.469 0.000) 0.469 9.889 ( 0.000 -1.186 0.000) 1.186 9.943 ( 0.000 1.973 0.000) 1.973 9.978 ( 0.000 -1.793 0.000) 1.793 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 7.196 12.715 0.000) 14.610 0.633 ( 6.042 10.259 0.000) 11.906 0.811 ( -0.207 -4.536 0.000) 4.540 0.846 ( 4.896 -10.480 0.000) 11.567 0.968 ( 4.031 3.217 0.000) 5.157 0.992 ( -1.894 5.674 0.000) 5.982 1.017 ( 6.539 1.755 0.000) 6.770 1.050 ( 0.227 -0.023 0.000) 0.228 1.102 ( 0.920 2.053 0.000) 2.250 1.181 ( -2.487 -3.942 0.000) 4.661 1.255 ( 1.851 5.637 0.000) 5.933 1.280 ( -7.319 4.928 0.000) 8.824 1.299 ( 2.468 1.308 0.000) 2.794 1.350 ( 4.451 -4.610 0.000) 6.408 1.379 ( -4.990 -4.396 0.000) 6.650 1.407 ( 0.725 -6.405 0.000) 6.446 1.483 ( -2.342 2.091 0.000) 3.140 1.487 ( 0.512 3.648 0.000) 3.684 1.562 ( 0.413 -4.200 0.000) 4.220 1.565 ( -2.983 -7.557 0.000) 8.125 1.687 ( 1.295 3.312 0.000) 3.556 1.702 ( -1.362 1.703 0.000) 2.180 1.722 ( 3.291 -0.640 0.000) 3.352 1.722 ( -1.156 -0.239 0.000) 1.181 1.901 ( 1.615 1.631 0.000) 2.295 1.939 ( 2.366 -2.161 0.000) 3.204 1.950 ( 1.297 2.504 0.000) 2.820 1.984 ( 2.519 -1.057 0.000) 2.732 2.172 ( 1.190 3.229 0.000) 3.441 2.226 ( 0.647 -2.329 0.000) 2.417 2.379 ( -0.306 2.794 0.000) 2.811 2.429 ( -1.720 -2.265 0.000) 2.844 2.477 ( -1.329 2.011 0.000) 2.410 2.494 ( -4.138 0.144 0.000) 4.140 2.503 ( -4.176 -0.578 0.000) 4.216 2.513 ( -0.545 -1.653 0.000) 1.740 2.590 ( -1.473 3.682 0.000) 3.966 2.651 ( -2.008 1.320 0.000) 2.403 2.673 ( -2.099 -4.688 0.000) 5.137 2.685 ( -1.769 -2.180 0.000) 2.808 2.729 ( 2.051 3.046 0.000) 3.672 2.761 ( 2.653 1.963 0.000) 3.300 2.796 ( 0.949 -1.920 0.000) 2.142 2.802 ( 2.134 -4.256 0.000) 4.761 2.930 ( -1.140 2.882 0.000) 3.100 2.943 ( -0.353 -0.606 0.000) 0.701 2.956 ( -0.247 -1.706 0.000) 1.724 2.971 ( -0.911 -1.423 0.000) 1.689 3.066 ( 0.578 1.055 0.000) 1.203 3.089 ( 1.625 -0.965 0.000) 1.890 3.110 ( -0.543 0.114 0.000) 0.554 3.123 ( -0.512 -1.116 0.000) 1.227 3.132 ( 2.364 2.440 0.000) 3.397 3.188 ( 1.720 -2.564 0.000) 3.087 3.195 ( 2.118 1.327 0.000) 2.500 3.209 ( 1.559 0.342 0.000) 1.596 3.236 ( 0.814 0.338 0.000) 0.881 3.254 ( 0.151 2.887 0.000) 2.891 3.258 ( 1.071 -1.802 0.000) 2.097 3.304 ( 0.431 -1.723 0.000) 1.776 3.395 ( -2.686 2.783 0.000) 3.868 3.433 ( -2.140 2.432 0.000) 3.240 3.449 ( -3.373 -2.884 0.000) 4.438 3.469 ( -0.615 -1.522 0.000) 1.641 3.509 ( 1.581 1.984 0.000) 2.536 3.558 ( -0.440 -3.337 0.000) 3.365 3.583 ( 0.749 1.987 0.000) 2.124 3.601 ( -0.368 -0.211 0.000) 0.424 3.684 ( 0.815 2.206 0.000) 2.352 3.708 ( 0.092 2.671 0.000) 2.672 3.719 ( 0.453 -1.647 0.000) 1.709 3.747 ( 0.054 -1.455 0.000) 1.456 3.887 ( 0.638 2.711 0.000) 2.785 3.909 ( -0.612 1.247 0.000) 1.389 3.922 ( -0.784 -0.391 0.000) 0.877 3.923 ( 1.535 -1.033 0.000) 1.850 3.985 ( 0.199 -0.714 0.000) 0.741 3.997 ( 1.196 -1.889 0.000) 2.236 4.005 ( -3.165 4.469 0.000) 5.476 4.099 ( -0.200 -6.003 0.000) 6.006 7.483 ( -0.017 0.121 0.000) 0.122 7.486 ( 0.099 -0.168 0.000) 0.195 7.486 ( 0.097 0.381 0.000) 0.393 7.494 ( 0.130 -0.413 0.000) 0.433 9.548 ( 0.692 0.519 0.000) 0.865 9.557 ( 0.455 -0.244 0.000) 0.517 9.612 ( -0.505 1.669 0.000) 1.743 9.644 ( -0.636 -1.531 0.000) 1.658 9.664 ( -1.105 1.966 0.000) 2.255 9.665 ( -0.336 1.857 0.000) 1.887 9.690 ( -0.682 -0.354 0.000) 0.768 9.702 ( -1.158 -1.735 0.000) 2.086 9.893 ( 0.774 -0.198 0.000) 0.799 9.903 ( 1.088 -1.298 0.000) 1.694 9.938 ( -0.437 1.678 0.000) 1.734 9.969 ( -0.744 -1.641 0.000) 1.801 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 7.699 3.551 0.000) 8.478 0.816 ( 9.674 9.048 0.000) 13.246 0.854 ( 4.054 -3.014 0.000) 5.052 0.905 ( -2.912 2.595 0.000) 3.901 0.989 ( -1.654 -2.378 0.000) 2.896 1.010 ( -2.024 4.991 0.000) 5.385 1.014 ( 2.423 -6.132 0.000) 6.594 1.097 ( -0.972 2.459 0.000) 2.644 1.099 ( -2.866 0.723 0.000) 2.956 1.109 ( -3.044 2.287 0.000) 3.807 1.158 ( 0.813 -2.653 0.000) 2.774 1.230 ( -6.760 -6.453 0.000) 9.345 1.366 ( 3.434 1.492 0.000) 3.744 1.371 ( 5.926 4.990 0.000) 7.747 1.403 ( 1.074 -2.081 0.000) 2.342 1.415 ( -0.397 0.375 0.000) 0.546 1.472 ( 0.457 0.475 0.000) 0.659 1.534 ( -0.310 0.460 0.000) 0.554 1.546 ( 1.605 -7.578 0.000) 7.747 1.566 ( 0.094 -2.019 0.000) 2.021 1.664 ( -0.700 2.336 0.000) 2.438 1.681 ( -1.218 4.470 0.000) 4.633 1.706 ( 0.365 -1.964 0.000) 1.997 1.740 ( -1.397 -2.146 0.000) 2.560 1.949 ( 2.236 3.392 0.000) 4.063 1.971 ( 0.233 4.177 0.000) 4.184 2.000 ( 2.748 -1.613 0.000) 3.187 2.024 ( 0.664 -1.151 0.000) 1.329 2.216 ( 3.222 2.508 0.000) 4.083 2.268 ( 3.234 -2.917 0.000) 4.355 2.313 ( -5.616 1.900 0.000) 5.929 2.354 ( -4.739 -2.405 0.000) 5.314 2.422 ( -0.203 3.410 0.000) 3.416 2.445 ( -1.686 3.084 0.000) 3.515 2.488 ( 0.350 -3.637 0.000) 3.654 2.493 ( -0.518 -1.791 0.000) 1.864 2.583 ( 0.565 0.987 0.000) 1.138 2.607 ( -1.791 1.343 0.000) 2.238 2.631 ( -1.063 -3.500 0.000) 3.658 2.643 ( -1.875 -2.287 0.000) 2.957 2.774 ( 1.800 2.878 0.000) 3.395 2.799 ( -0.540 0.800 0.000) 0.965 2.812 ( 1.776 -0.029 0.000) 1.776 2.828 ( 0.262 -2.639 0.000) 2.652 2.923 ( 0.351 1.390 0.000) 1.433 2.936 ( -0.569 -0.435 0.000) 0.716 2.944 ( -0.295 -0.668 0.000) 0.731 2.951 ( -0.782 -1.156 0.000) 1.396 3.082 ( 0.881 1.495 0.000) 1.735 3.099 ( -0.635 0.672 0.000) 0.925 3.114 ( 0.715 -1.835 0.000) 1.970 3.120 ( 0.047 -1.472 0.000) 1.473 3.204 ( 4.142 2.023 0.000) 4.610 3.236 ( 1.480 -0.107 0.000) 1.484 3.241 ( 2.484 -1.153 0.000) 2.738 3.244 ( 1.519 -0.939 0.000) 1.786 3.247 ( 1.128 2.405 0.000) 2.657 3.260 ( 0.257 2.216 0.000) 2.231 3.280 ( 0.181 -0.047 0.000) 0.187 3.294 ( -1.864 -0.860 0.000) 2.053 3.339 ( -1.506 0.099 0.000) 1.509 3.354 ( -3.450 1.166 0.000) 3.641 3.376 ( -2.710 -3.370 0.000) 4.324 3.401 ( -4.461 -3.361 0.000) 5.585 3.567 ( 2.519 1.410 0.000) 2.887 3.579 ( 1.573 0.211 0.000) 1.587 3.593 ( -0.419 1.360 0.000) 1.423 3.598 ( 0.135 1.142 0.000) 1.150 3.703 ( 0.682 1.699 0.000) 1.831 3.709 ( -0.046 2.475 0.000) 2.476 3.731 ( 0.647 -1.380 0.000) 1.524 3.743 ( -0.438 -1.347 0.000) 1.417 3.897 ( 0.223 3.275 0.000) 3.283 3.900 ( -0.208 2.182 0.000) 2.192 3.912 ( 0.289 1.045 0.000) 1.085 3.943 ( -2.351 2.286 0.000) 3.279 3.959 ( 1.429 0.850 0.000) 1.663 3.982 ( -0.622 -0.422 0.000) 0.751 4.027 ( 1.675 -4.419 0.000) 4.725 4.068 ( -2.154 -7.030 0.000) 7.353 7.483 ( 0.087 0.262 0.000) 0.276 7.486 ( -0.102 0.443 0.000) 0.455 7.489 ( 0.202 -0.328 0.000) 0.386 7.494 ( -0.178 -0.399 0.000) 0.437 9.571 ( 1.419 0.095 0.000) 1.423 9.574 ( 1.143 -0.129 0.000) 1.150 9.596 ( -0.994 0.700 0.000) 1.216 9.610 ( -2.060 -0.568 0.000) 2.137 9.656 ( -0.028 1.619 0.000) 1.619 9.658 ( -0.252 1.611 0.000) 1.630 9.679 ( -0.214 -0.410 0.000) 0.463 9.683 ( -0.586 -0.665 0.000) 0.886 9.911 ( 0.843 0.348 0.000) 0.912 9.926 ( -0.629 1.029 0.000) 1.206 9.927 ( 1.187 -1.416 0.000) 1.848 9.950 ( -0.998 -1.519 0.000) 1.817 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 0.000 0.000 12.538) 12.538 0.285 ( 0.000 0.000 13.443) 13.443 0.549 ( 0.000 0.000 23.408) 23.408 0.714 ( 0.000 0.000 -3.064) 3.064 0.872 ( 0.000 0.000 1.437) 1.437 0.921 ( 0.000 0.000 -3.265) 3.265 0.961 ( 0.000 0.000 0.843) 0.843 1.100 ( 0.000 0.000 0.093) 0.093 1.179 ( 0.000 0.000 6.017) 6.017 1.214 ( 0.000 0.000 -0.668) 0.668 1.286 ( 0.000 0.000 1.751) 1.751 1.294 ( 0.000 0.000 0.755) 0.755 1.410 ( 0.000 0.000 1.933) 1.933 1.416 ( 0.000 0.000 -5.275) 5.275 1.423 ( 0.000 0.000 -5.055) 5.055 1.434 ( 0.000 0.000 0.153) 0.153 1.483 ( 0.000 0.000 1.280) 1.280 1.499 ( 0.000 0.000 -3.541) 3.541 1.539 ( 0.000 0.000 0.208) 0.208 1.564 ( 0.000 0.000 2.344) 2.344 1.636 ( 0.000 0.000 1.221) 1.221 1.703 ( 0.000 0.000 -0.594) 0.594 1.713 ( 0.000 0.000 -0.471) 0.471 1.796 ( 0.000 0.000 -3.522) 3.522 1.862 ( 0.000 0.000 -0.843) 0.843 1.881 ( 0.000 0.000 -0.072) 0.072 1.929 ( 0.000 0.000 1.579) 1.579 1.959 ( 0.000 0.000 0.174) 0.174 2.137 ( 0.000 0.000 5.488) 5.488 2.294 ( 0.000 0.000 4.981) 4.981 2.385 ( 0.000 0.000 2.928) 2.928 2.388 ( 0.000 0.000 -1.696) 1.696 2.501 ( 0.000 0.000 -1.760) 1.760 2.505 ( 0.000 0.000 1.051) 1.051 2.525 ( 0.000 0.000 -0.405) 0.405 2.526 ( 0.000 0.000 -0.411) 0.411 2.582 ( 0.000 0.000 1.603) 1.603 2.596 ( 0.000 0.000 5.915) 5.915 2.749 ( 0.000 0.000 3.536) 3.536 2.782 ( 0.000 0.000 -3.077) 3.077 2.787 ( 0.000 0.000 0.699) 0.699 2.877 ( 0.000 0.000 -0.006) 0.006 2.884 ( 0.000 0.000 -0.120) 0.120 2.909 ( 0.000 0.000 3.200) 3.200 2.920 ( 0.000 0.000 0.735) 0.735 2.954 ( 0.000 0.000 -1.221) 1.221 2.970 ( 0.000 0.000 -1.271) 1.271 3.011 ( 0.000 0.000 -2.007) 2.007 3.012 ( 0.000 0.000 0.903) 0.903 3.034 ( 0.000 0.000 -1.293) 1.293 3.083 ( 0.000 0.000 -3.444) 3.444 3.115 ( 0.000 0.000 -2.846) 2.846 3.141 ( 0.000 0.000 -1.011) 1.011 3.161 ( 0.000 0.000 -1.955) 1.955 3.165 ( 0.000 0.000 0.859) 0.859 3.201 ( 0.000 0.000 1.149) 1.149 3.201 ( 0.000 0.000 1.715) 1.715 3.212 ( 0.000 0.000 0.162) 0.162 3.286 ( 0.000 0.000 -0.451) 0.451 3.309 ( 0.000 0.000 -0.354) 0.354 3.312 ( 0.000 0.000 -1.453) 1.453 3.349 ( 0.000 0.000 -3.196) 3.196 3.428 ( 0.000 0.000 -1.532) 1.532 3.500 ( 0.000 0.000 0.504) 0.504 3.526 ( 0.000 0.000 1.335) 1.335 3.552 ( 0.000 0.000 1.123) 1.123 3.565 ( 0.000 0.000 -3.993) 3.993 3.611 ( 0.000 0.000 -0.491) 0.491 3.631 ( 0.000 0.000 -1.616) 1.616 3.736 ( 0.000 0.000 -1.052) 1.052 3.747 ( 0.000 0.000 2.834) 2.834 3.772 ( 0.000 0.000 -0.194) 0.194 3.781 ( 0.000 0.000 -0.564) 0.564 3.881 ( 0.000 0.000 -2.134) 2.134 3.907 ( 0.000 0.000 1.078) 1.078 3.954 ( 0.000 0.000 -2.883) 2.883 3.955 ( 0.000 0.000 -0.179) 0.179 3.989 ( 0.000 0.000 1.658) 1.658 4.121 ( 0.000 0.000 2.287) 2.287 4.130 ( 0.000 0.000 -2.371) 2.371 7.476 ( 0.000 0.000 0.105) 0.105 7.486 ( 0.000 0.000 -0.130) 0.130 7.489 ( 0.000 0.000 0.319) 0.319 7.502 ( 0.000 0.000 0.087) 0.087 9.513 ( 0.000 0.000 -0.555) 0.555 9.537 ( 0.000 0.000 -0.542) 0.542 9.587 ( 0.000 0.000 0.573) 0.573 9.609 ( 0.000 0.000 -1.688) 1.688 9.627 ( 0.000 0.000 0.472) 0.472 9.670 ( 0.000 0.000 -0.482) 0.482 9.736 ( 0.000 0.000 2.548) 2.548 9.792 ( 0.000 0.000 -0.172) 0.172 9.892 ( 0.000 0.000 0.089) 0.089 9.900 ( 0.000 0.000 -0.033) 0.033 9.943 ( 0.000 0.000 0.582) 0.582 9.971 ( 0.000 0.000 -0.326) 0.326 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 8.317 0.000 5.918) 10.208 0.461 ( 9.595 0.000 11.494) 14.973 0.714 ( -0.654 0.000 -4.903) 4.946 0.787 ( 20.389 0.000 12.638) 23.989 0.888 ( 2.814 0.000 3.829) 4.752 0.996 ( 2.894 0.000 0.827) 3.010 1.041 ( 8.115 0.000 -1.471) 8.247 1.135 ( 2.944 0.000 0.374) 2.967 1.174 ( -4.239 0.000 0.744) 4.304 1.179 ( -2.662 0.000 -1.148) 2.899 1.222 ( -1.303 0.000 3.937) 4.147 1.267 ( -3.772 0.000 -0.666) 3.831 1.344 ( -3.104 0.000 1.737) 3.557 1.379 ( -1.607 0.000 -3.061) 3.457 1.414 ( 0.797 0.000 1.646) 1.829 1.446 ( 1.466 0.000 -4.352) 4.592 1.452 ( -0.948 0.000 4.460) 4.559 1.535 ( 0.876 0.000 0.847) 1.219 1.547 ( -1.063 0.000 0.299) 1.105 1.626 ( 2.840 0.000 -2.502) 3.785 1.663 ( -4.190 0.000 -0.848) 4.275 1.696 ( 3.931 0.000 1.465) 4.195 1.731 ( 2.494 0.000 -0.096) 2.496 1.745 ( -3.606 0.000 -4.149) 5.497 1.858 ( 0.540 0.000 0.126) 0.554 1.899 ( 0.035 0.000 0.561) 0.562 1.947 ( 2.079 0.000 0.396) 2.117 1.980 ( 1.246 0.000 -0.099) 1.250 2.158 ( 1.727 0.000 4.574) 4.889 2.301 ( 1.106 0.000 3.749) 3.909 2.364 ( -0.943 0.000 1.508) 1.778 2.392 ( -0.986 0.000 2.158) 2.373 2.464 ( -4.540 0.000 -1.441) 4.764 2.485 ( -2.096 0.000 0.027) 2.096 2.506 ( 1.634 0.000 -1.313) 2.096 2.512 ( -3.670 0.000 1.361) 3.914 2.552 ( -1.600 0.000 -0.038) 1.601 2.654 ( 4.127 0.000 5.225) 6.658 2.715 ( -0.025 0.000 2.339) 2.339 2.737 ( -3.409 0.000 -2.959) 4.514 2.755 ( -2.113 0.000 2.649) 3.389 2.810 ( -2.742 0.000 2.504) 3.713 2.873 ( -2.480 0.000 1.995) 3.183 2.883 ( -1.479 0.000 1.448) 2.070 2.922 ( 0.732 0.000 -0.189) 0.757 2.979 ( -0.073 0.000 -1.965) 1.966 2.984 ( 0.854 0.000 -2.213) 2.372 3.020 ( 0.169 0.000 -3.534) 3.538 3.046 ( 4.857 0.000 0.866) 4.933 3.048 ( -1.145 0.000 -3.967) 4.129 3.051 ( 0.713 0.000 1.154) 1.356 3.116 ( -0.672 0.000 -0.908) 1.130 3.134 ( 1.120 0.000 -0.416) 1.194 3.143 ( -1.606 0.000 -0.253) 1.625 3.176 ( 0.441 0.000 -1.959) 2.008 3.229 ( 1.028 0.000 0.271) 1.063 3.237 ( 1.154 0.000 1.862) 2.190 3.252 ( 2.667 0.000 -2.215) 3.466 3.295 ( 0.800 0.000 -0.921) 1.220 3.311 ( 0.766 0.000 -0.782) 1.095 3.346 ( 2.215 0.000 -0.170) 2.221 3.375 ( -1.780 0.000 1.778) 2.516 3.386 ( 1.163 0.000 -4.574) 4.719 3.469 ( -0.824 0.000 -1.333) 1.567 3.526 ( -2.443 0.000 0.800) 2.571 3.534 ( -0.674 0.000 -1.894) 2.010 3.560 ( -1.099 0.000 -1.724) 2.044 3.568 ( -3.405 0.000 -0.382) 3.427 3.618 ( 0.480 0.000 0.076) 0.486 3.739 ( 0.436 0.000 0.554) 0.705 3.764 ( 0.284 0.000 0.796) 0.845 3.778 ( 0.285 0.000 -0.057) 0.291 3.801 ( -3.332 0.000 0.707) 3.406 3.804 ( 2.121 0.000 -0.513) 2.182 3.886 ( -1.909 0.000 1.043) 2.175 3.938 ( -1.471 0.000 -0.293) 1.500 3.950 ( 1.152 0.000 -0.835) 1.423 4.020 ( -0.134 0.000 -0.360) 0.384 4.088 ( 3.191 0.000 3.085) 4.438 4.278 ( 2.394 0.000 -4.654) 5.234 7.477 ( 0.146 0.000 0.203) 0.249 7.485 ( -0.198 0.000 0.278) 0.341 7.495 ( 0.417 0.000 0.117) 0.433 7.501 ( 0.052 0.000 -0.077) 0.093 9.519 ( 0.252 0.000 -1.917) 1.933 9.539 ( 0.148 0.000 -1.036) 1.046 9.587 ( -0.070 0.000 0.133) 0.150 9.604 ( -0.460 0.000 -1.623) 1.687 9.628 ( 0.139 0.000 0.379) 0.403 9.662 ( -0.682 0.000 -0.372) 0.776 9.714 ( -1.479 0.000 3.215) 3.539 9.736 ( -2.539 0.000 2.292) 3.420 9.896 ( 0.385 0.000 0.071) 0.392 9.904 ( 0.328 0.000 -0.059) 0.333 9.951 ( 1.085 0.000 0.440) 1.171 9.998 ( 0.541 0.000 -0.573) 0.788 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 7.579 0.000 -1.018) 7.648 0.675 ( -3.337 0.000 -4.731) 5.790 0.679 ( 11.594 0.000 6.752) 13.417 0.921 ( -10.670 0.000 2.366) 10.929 0.988 ( 5.468 0.000 4.403) 7.021 1.049 ( 0.840 0.000 1.688) 1.885 1.097 ( -1.435 0.000 0.389) 1.486 1.143 ( -5.068 0.000 -0.789) 5.129 1.202 ( 2.636 0.000 1.667) 3.119 1.225 ( 11.403 0.000 -0.310) 11.407 1.247 ( 2.313 0.000 -1.169) 2.592 1.271 ( -4.444 0.000 4.477) 6.309 1.287 ( 9.190 0.000 2.250) 9.461 1.383 ( 1.864 0.000 -0.725) 2.000 1.418 ( 0.011 0.000 3.374) 3.374 1.464 ( 3.609 0.000 4.081) 5.448 1.515 ( -0.405 0.000 -0.164) 0.437 1.528 ( 4.273 0.000 -3.957) 5.824 1.541 ( -2.560 0.000 4.170) 4.893 1.572 ( -2.721 0.000 -2.360) 3.602 1.586 ( -6.788 0.000 1.789) 7.020 1.656 ( -5.083 0.000 -4.774) 6.974 1.745 ( 1.481 0.000 0.660) 1.622 1.771 ( -0.032 0.000 -0.746) 0.746 1.878 ( 1.133 0.000 0.444) 1.216 1.895 ( -0.424 0.000 0.943) 1.034 1.985 ( 1.228 0.000 -0.106) 1.233 1.996 ( 0.164 0.000 -0.239) 0.290 2.208 ( 3.518 0.000 2.554) 4.347 2.310 ( -4.607 0.000 1.297) 4.787 2.352 ( -0.089 0.000 2.300) 2.301 2.364 ( -1.213 0.000 2.926) 3.167 2.374 ( 1.424 0.000 2.276) 2.685 2.431 ( -2.649 0.000 0.158) 2.654 2.477 ( 0.466 0.000 -0.531) 0.707 2.510 ( -2.289 0.000 -1.371) 2.669 2.570 ( 3.958 0.000 -3.088) 5.020 2.657 ( -4.127 0.000 -3.021) 5.115 2.720 ( -0.347 0.000 2.505) 2.529 2.742 ( 4.094 0.000 3.926) 5.672 2.744 ( -1.632 0.000 4.010) 4.329 2.766 ( 1.702 0.000 -0.345) 1.737 2.821 ( -2.600 0.000 -0.353) 2.624 2.824 ( -3.682 0.000 2.777) 4.612 2.941 ( 1.044 0.000 -0.655) 1.233 2.964 ( -1.021 0.000 -1.119) 1.515 2.990 ( -0.019 0.000 -0.951) 0.951 3.003 ( -1.078 0.000 -2.346) 2.581 3.049 ( 0.625 0.000 -0.718) 0.952 3.060 ( 0.354 0.000 -2.283) 2.310 3.106 ( -0.761 0.000 -1.256) 1.468 3.113 ( -0.567 0.000 -2.039) 2.116 3.165 ( 5.077 0.000 -0.132) 5.079 3.199 ( 4.092 0.000 -0.265) 4.100 3.208 ( 2.129 0.000 -0.091) 2.131 3.230 ( -0.589 0.000 -0.604) 0.843 3.243 ( -0.780 0.000 1.780) 1.943 3.281 ( 1.121 0.000 -1.296) 1.714 3.290 ( -2.629 0.000 -1.552) 3.053 3.318 ( -2.476 0.000 0.104) 2.478 3.333 ( 2.170 0.000 0.761) 2.300 3.379 ( -0.421 0.000 0.016) 0.421 3.429 ( 1.531 0.000 -3.326) 3.661 3.453 ( -0.885 0.000 -2.626) 2.771 3.473 ( -1.095 0.000 0.151) 1.106 3.500 ( -2.659 0.000 -0.434) 2.694 3.523 ( 0.007 0.000 -1.289) 1.289 3.534 ( -0.959 0.000 -1.884) 2.114 3.658 ( 2.694 0.000 2.659) 3.785 3.715 ( -2.594 0.000 3.103) 4.044 3.765 ( 0.718 0.000 -0.360) 0.803 3.779 ( -0.454 0.000 0.039) 0.456 3.794 ( 1.413 0.000 0.601) 1.536 3.836 ( -2.302 0.000 0.815) 2.442 3.852 ( 2.125 0.000 -0.564) 2.198 3.899 ( -2.178 0.000 -0.534) 2.243 3.979 ( 1.428 0.000 -1.368) 1.978 4.005 ( -1.035 0.000 -1.076) 1.493 4.174 ( 4.416 0.000 2.656) 5.153 4.257 ( -3.184 0.000 0.118) 3.186 7.480 ( 0.096 0.000 0.296) 0.311 7.482 ( -0.088 0.000 0.247) 0.262 7.500 ( 0.246 0.000 0.201) 0.318 7.504 ( -0.026 0.000 0.223) 0.224 9.526 ( 0.530 0.000 -2.290) 2.351 9.537 ( -0.383 0.000 -2.132) 2.166 9.584 ( -0.059 0.000 -0.917) 0.919 9.591 ( -0.675 0.000 -1.081) 1.274 9.634 ( 0.434 0.000 0.151) 0.459 9.646 ( -0.751 0.000 -0.124) 0.762 9.696 ( -0.195 0.000 2.915) 2.921 9.703 ( -0.825 0.000 2.455) 2.590 9.905 ( 0.365 0.000 0.006) 0.365 9.909 ( 0.061 0.000 -0.061) 0.086 9.976 ( 1.093 0.000 0.414) 1.168 9.994 ( -0.666 0.000 0.188) 0.692 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 9.186 8.907) 12.795 0.363 ( 0.000 8.743 7.695) 11.647 0.726 ( 0.000 13.982 13.369) 19.345 0.790 ( 0.000 6.398 -2.501) 6.870 0.878 ( 0.000 2.143 0.536) 2.209 0.962 ( 0.000 3.150 -2.603) 4.086 0.968 ( 0.000 -0.034 1.818) 1.818 1.093 ( 0.000 -6.419 2.285) 6.814 1.141 ( 0.000 -3.527 -0.243) 3.535 1.201 ( 0.000 -2.677 -1.493) 3.065 1.228 ( 0.000 0.320 0.066) 0.326 1.275 ( 0.000 -1.302 1.223) 1.786 1.344 ( 0.000 -6.282 -2.182) 6.650 1.386 ( 0.000 1.900 2.550) 3.180 1.440 ( 0.000 0.191 -6.291) 6.294 1.467 ( 0.000 -1.515 -1.288) 1.989 1.485 ( 0.000 -1.370 -4.332) 4.543 1.504 ( 0.000 2.488 1.214) 2.768 1.516 ( 0.000 -2.318 1.752) 2.905 1.627 ( 0.000 5.032 2.254) 5.514 1.671 ( 0.000 2.917 1.363) 3.220 1.687 ( 0.000 -1.280 -0.225) 1.300 1.729 ( 0.000 1.210 -0.476) 1.300 1.771 ( 0.000 -3.710 -1.427) 3.975 1.868 ( 0.000 0.782 -0.228) 0.814 1.908 ( 0.000 1.122 -2.061) 2.346 1.922 ( 0.000 0.062 1.115) 1.117 1.957 ( 0.000 -0.364 0.006) 0.364 2.156 ( 0.000 2.065 5.064) 5.469 2.290 ( 0.000 -0.383 4.156) 4.174 2.387 ( 0.000 0.515 2.602) 2.652 2.414 ( 0.000 2.045 -2.302) 3.079 2.513 ( 0.000 0.340 0.907) 0.969 2.517 ( 0.000 0.466 -3.638) 3.668 2.529 ( 0.000 0.217 -0.956) 0.981 2.538 ( 0.000 1.166 1.522) 1.917 2.586 ( 0.000 -0.598 5.158) 5.193 2.600 ( 0.000 2.137 1.220) 2.461 2.713 ( 0.000 -3.099 0.221) 3.107 2.745 ( 0.000 -0.320 3.163) 3.179 2.793 ( 0.000 -1.434 0.953) 1.721 2.847 ( 0.000 -3.330 0.289) 3.342 2.870 ( 0.000 -2.849 4.581) 5.395 2.887 ( 0.000 -5.504 1.407) 5.681 2.901 ( 0.000 2.165 -0.191) 2.174 2.948 ( 0.000 1.308 0.247) 1.331 2.978 ( 0.000 -1.240 -1.508) 1.952 3.007 ( 0.000 -3.140 -1.466) 3.466 3.022 ( 0.000 3.009 -0.580) 3.064 3.030 ( 0.000 1.210 -3.888) 4.072 3.090 ( 0.000 -3.677 -1.875) 4.128 3.104 ( 0.000 1.978 1.096) 2.262 3.107 ( 0.000 0.089 -3.166) 3.167 3.141 ( 0.000 -0.552 -0.396) 0.680 3.153 ( 0.000 -1.464 -1.642) 2.200 3.190 ( 0.000 -0.064 0.863) 0.866 3.195 ( 0.000 -0.417 0.107) 0.431 3.257 ( 0.000 3.310 -0.355) 3.329 3.268 ( 0.000 -1.575 0.171) 1.585 3.313 ( 0.000 -3.848 -0.495) 3.880 3.342 ( 0.000 2.164 -1.491) 2.627 3.382 ( 0.000 0.439 -1.355) 1.424 3.395 ( 0.000 4.445 -2.702) 5.202 3.496 ( 0.000 1.030 -0.736) 1.266 3.520 ( 0.000 -0.361 2.529) 2.555 3.554 ( 0.000 -1.185 -4.815) 4.959 3.566 ( 0.000 -0.435 1.098) 1.181 3.618 ( 0.000 -0.750 -2.154) 2.281 3.650 ( 0.000 2.828 0.923) 2.975 3.695 ( 0.000 -2.021 1.225) 2.363 3.732 ( 0.000 -1.697 -0.738) 1.851 3.748 ( 0.000 0.787 -0.268) 0.831 3.843 ( 0.000 3.594 1.176) 3.781 3.903 ( 0.000 -0.191 0.104) 0.218 3.904 ( 0.000 0.285 -1.196) 1.230 3.946 ( 0.000 -0.843 -0.060) 0.845 3.955 ( 0.000 0.057 -2.057) 2.058 4.019 ( 0.000 1.247 1.556) 1.994 4.096 ( 0.000 -2.283 -1.137) 2.550 4.113 ( 0.000 -0.811 2.026) 2.183 7.478 ( 0.000 0.226 0.075) 0.238 7.486 ( 0.000 -0.032 -0.089) 0.095 7.488 ( 0.000 -0.121 0.293) 0.317 7.499 ( 0.000 -0.278 0.061) 0.285 9.520 ( 0.000 0.760 -0.476) 0.897 9.546 ( 0.000 0.809 -0.379) 0.894 9.594 ( 0.000 0.729 0.281) 0.781 9.606 ( 0.000 -0.316 -1.912) 1.938 9.635 ( 0.000 1.404 0.944) 1.692 9.680 ( 0.000 0.813 -0.554) 0.984 9.745 ( 0.000 -0.100 2.364) 2.366 9.777 ( 0.000 -1.466 0.573) 1.574 9.885 ( 0.000 -0.923 -0.580) 1.090 9.890 ( 0.000 -0.594 -0.859) 1.045 9.941 ( 0.000 0.156 1.128) 1.138 9.984 ( 0.000 0.338 -0.932) 0.992 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 8.618 7.777 5.126) 12.690 0.548 ( 11.324 5.669 5.801) 13.930 0.733 ( 1.333 5.781 1.150) 6.043 0.853 ( 2.495 4.310 0.279) 4.988 0.951 ( 7.624 3.064 3.754) 9.033 1.003 ( 4.869 1.353 0.168) 5.056 1.017 ( 4.702 -1.005 1.270) 4.973 1.115 ( -0.544 -5.627 1.432) 5.832 1.154 ( 1.788 -5.160 2.771) 6.124 1.167 ( -4.251 0.960 -0.946) 4.459 1.201 ( -0.182 1.676 0.767) 1.852 1.268 ( -5.632 -0.337 -0.021) 5.643 1.297 ( 2.245 0.103 1.141) 2.520 1.401 ( -0.010 1.167 -2.044) 2.353 1.410 ( 0.239 -2.542 -2.744) 3.748 1.428 ( -2.641 -1.882 -1.217) 3.463 1.463 ( 0.045 1.263 2.900) 3.163 1.532 ( 1.555 -0.260 3.506) 3.844 1.574 ( 1.774 -1.214 -3.065) 3.743 1.615 ( -1.247 1.474 -0.226) 1.944 1.674 ( -2.735 1.249 0.121) 3.009 1.709 ( -2.405 -1.750 -1.483) 3.323 1.722 ( 2.387 -0.725 0.116) 2.497 1.724 ( 0.572 0.224 -0.089) 0.621 1.877 ( 0.833 1.722 0.095) 1.916 1.910 ( -0.099 1.139 0.116) 1.149 1.951 ( 2.581 0.114 0.046) 2.584 1.986 ( 1.957 0.281 -0.165) 1.984 2.173 ( 1.351 1.646 4.354) 4.847 2.291 ( 0.728 -0.973 3.470) 3.676 2.372 ( -1.514 0.817 1.419) 2.230 2.401 ( -0.945 0.936 0.588) 1.454 2.475 ( -3.579 0.863 -1.729) 4.067 2.492 ( -1.419 0.024 -0.337) 1.459 2.508 ( -4.406 -0.201 0.983) 4.519 2.525 ( -0.442 1.331 1.658) 2.172 2.570 ( -0.570 2.154 -1.267) 2.563 2.625 ( 2.595 -2.153 4.037) 5.259 2.708 ( -0.824 -1.124 0.123) 1.399 2.732 ( 0.563 1.218 1.839) 2.276 2.766 ( -2.293 -1.330 1.177) 2.900 2.807 ( -3.375 -0.304 2.891) 4.454 2.857 ( -1.145 -1.858 1.288) 2.534 2.865 ( -1.044 -1.016 1.707) 2.245 2.907 ( 1.362 -3.064 -0.307) 3.367 2.949 ( 0.302 -0.937 -0.567) 1.136 2.968 ( -0.794 -0.719 -1.684) 1.996 2.997 ( -0.959 -2.050 -1.659) 2.807 3.034 ( 0.583 0.083 -2.282) 2.357 3.053 ( 1.954 1.982 -0.778) 2.890 3.093 ( 1.283 0.641 -1.711) 2.233 3.115 ( -0.285 -1.163 -1.406) 1.846 3.126 ( 0.164 -0.207 -0.465) 0.535 3.152 ( 0.814 0.134 -0.817) 1.161 3.157 ( 0.960 0.087 -1.944) 2.169 3.208 ( 3.023 -1.004 0.384) 3.209 3.228 ( 1.440 -1.545 -0.761) 2.245 3.272 ( 0.664 -0.424 0.843) 1.154 3.282 ( 0.831 2.465 -0.854) 2.737 3.314 ( -0.319 -1.813 0.424) 1.889 3.336 ( 0.041 -0.768 -1.687) 1.854 3.376 ( -0.560 2.087 -0.968) 2.368 3.416 ( 1.483 2.296 -2.333) 3.593 3.483 ( -0.447 0.367 -1.836) 1.925 3.512 ( -1.454 -0.988 0.332) 1.789 3.538 ( -0.539 0.860 -2.234) 2.454 3.572 ( -0.816 0.796 -0.337) 1.188 3.590 ( -2.513 0.211 -0.995) 2.711 3.646 ( 0.583 3.393 1.106) 3.616 3.703 ( 0.927 -2.786 1.098) 3.135 3.739 ( 0.280 -1.458 -0.666) 1.627 3.751 ( 0.182 -0.329 -0.282) 0.470 3.843 ( 0.090 3.831 1.163) 4.005 3.882 ( -1.151 2.573 -0.560) 2.874 3.893 ( -1.667 1.826 0.484) 2.520 3.926 ( -1.238 -0.751 -0.751) 1.631 3.948 ( 0.539 -0.476 -0.484) 0.867 4.021 ( -1.052 0.296 0.301) 1.134 4.068 ( 2.810 -2.073 2.821) 4.489 4.215 ( 2.398 -5.500 -1.602) 6.210 7.479 ( 0.154 0.230 0.151) 0.315 7.485 ( -0.144 0.017 0.274) 0.310 7.493 ( 0.327 -0.188 0.137) 0.402 7.499 ( 0.108 -0.212 -0.070) 0.248 9.524 ( 0.280 0.522 -1.407) 1.526 9.545 ( -0.030 0.624 -0.733) 0.963 9.589 ( -0.460 0.104 -0.556) 0.729 9.603 ( -0.379 0.017 -1.595) 1.639 9.636 ( 0.212 1.228 0.973) 1.580 9.674 ( -0.533 1.009 -0.369) 1.199 9.722 ( -1.666 -0.603 2.125) 2.767 9.733 ( -2.454 0.412 1.769) 3.053 9.897 ( 0.862 -0.587 -0.253) 1.073 9.902 ( 0.701 0.192 -0.306) 0.789 9.946 ( 0.569 -0.373 0.903) 1.130 9.989 ( 0.000 -0.872 -0.434) 0.974 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 7.312 6.727 -1.274) 10.017 0.725 ( -1.342 4.989 -4.564) 6.894 0.754 ( 8.701 7.234 4.781) 12.284 0.946 ( 5.273 -2.751 4.114) 7.231 0.968 ( -8.429 3.290 0.832) 9.086 1.039 ( -0.419 -1.780 1.055) 2.112 1.077 ( -0.014 -2.905 0.747) 2.999 1.089 ( -1.879 -1.540 0.886) 2.586 1.153 ( 2.789 -1.705 1.514) 3.603 1.189 ( -1.076 -6.184 2.729) 6.844 1.211 ( 2.604 -3.648 -0.335) 4.494 1.276 ( -0.058 0.394 -1.162) 1.228 1.330 ( 4.453 1.148 3.089) 5.539 1.382 ( -1.130 -0.220 -1.237) 1.690 1.417 ( 5.283 2.934 2.987) 6.741 1.436 ( 2.692 -2.421 0.818) 3.711 1.496 ( -0.385 -2.114 0.744) 2.274 1.560 ( -1.703 1.723 -0.507) 2.475 1.574 ( -0.694 1.527 0.187) 1.687 1.583 ( -2.520 2.378 0.999) 3.606 1.612 ( 0.501 2.622 0.315) 2.688 1.650 ( -2.132 -1.665 -2.051) 3.395 1.735 ( 0.508 -0.982 0.519) 1.222 1.758 ( -0.481 -1.210 -0.712) 1.484 1.897 ( 0.807 2.237 0.196) 2.386 1.908 ( -0.267 1.587 0.420) 1.663 2.000 ( 1.703 1.167 0.154) 2.070 2.014 ( 0.423 1.391 -0.062) 1.455 2.213 ( 2.958 0.753 2.556) 3.981 2.303 ( -4.416 -0.185 1.109) 4.556 2.335 ( 2.357 -2.007 1.594) 3.482 2.384 ( -1.024 0.929 1.560) 2.084 2.400 ( -1.971 1.631 1.321) 2.880 2.415 ( -2.858 0.372 1.291) 3.158 2.480 ( 0.534 0.343 -0.574) 0.856 2.511 ( -1.630 0.257 -0.115) 1.654 2.588 ( 2.269 1.196 -1.415) 2.929 2.639 ( -1.915 -1.926 0.312) 2.734 2.709 ( -0.898 -1.302 2.100) 2.629 2.717 ( 0.624 -2.081 1.847) 2.851 2.736 ( 0.375 0.164 1.878) 1.922 2.799 ( -1.064 0.510 0.556) 1.304 2.805 ( -0.547 0.958 1.004) 1.492 2.839 ( -1.488 0.436 0.232) 1.568 2.935 ( 1.290 -1.362 -0.316) 1.902 2.956 ( 0.457 -2.121 -0.358) 2.199 2.958 ( -0.593 -0.288 -0.752) 1.000 2.972 ( -1.192 -2.502 -0.952) 2.930 3.050 ( 0.870 0.230 -1.388) 1.654 3.065 ( -0.332 0.415 -2.258) 2.320 3.113 ( 0.290 0.364 -1.994) 2.048 3.116 ( -0.450 0.960 -2.076) 2.331 3.146 ( 2.248 -1.075 -1.393) 2.855 3.172 ( 0.124 -2.041 -0.894) 2.232 3.202 ( 3.396 0.077 -0.681) 3.465 3.238 ( -0.401 -2.195 -3.272) 3.960 3.258 ( 0.672 -0.354 -0.597) 0.966 3.283 ( 0.434 1.920 1.083) 2.247 3.288 ( 0.431 -0.280 1.810) 1.882 3.300 ( -1.380 -0.703 0.057) 1.550 3.348 ( 0.665 1.334 0.941) 1.762 3.365 ( 0.211 0.397 0.312) 0.547 3.423 ( -0.122 -1.665 -0.503) 1.744 3.467 ( -2.162 -0.564 -0.568) 2.305 3.504 ( 0.256 2.358 -1.979) 3.089 3.519 ( -0.958 3.362 -2.222) 4.142 3.538 ( -0.130 0.884 -1.249) 1.536 3.554 ( -1.146 1.509 -1.141) 2.212 3.681 ( 2.063 2.254 2.267) 3.805 3.711 ( -0.508 -0.331 1.787) 1.888 3.742 ( 0.168 -1.758 -0.868) 1.968 3.749 ( -0.374 -1.248 -0.502) 1.396 3.848 ( 0.381 3.602 1.085) 3.781 3.862 ( -1.078 2.097 0.699) 2.459 3.874 ( 0.445 2.691 -0.120) 2.731 3.896 ( -1.487 0.006 -0.531) 1.579 3.970 ( 1.334 -0.896 -1.002) 1.894 3.998 ( -1.218 -0.691 -0.673) 1.553 4.141 ( 3.663 -3.486 2.717) 5.740 4.207 ( -2.368 -4.973 0.967) 5.592 7.482 ( 0.055 0.225 0.280) 0.363 7.483 ( -0.033 0.103 0.252) 0.274 7.497 ( 0.239 -0.234 0.204) 0.391 7.502 ( -0.053 -0.242 0.200) 0.318 9.532 ( 0.607 0.628 -2.223) 2.388 9.544 ( -0.276 0.630 -1.944) 2.062 9.579 ( -0.208 -0.439 -1.201) 1.296 9.587 ( -0.887 -0.262 -1.162) 1.485 9.646 ( 0.653 1.187 0.685) 1.518 9.660 ( -0.691 1.317 0.070) 1.489 9.697 ( -0.540 -0.461 2.170) 2.283 9.700 ( -0.790 0.288 1.978) 2.149 9.911 ( 0.394 0.167 0.104) 0.440 9.912 ( 0.210 0.614 0.058) 0.652 9.963 ( 0.924 -1.254 0.532) 1.646 9.981 ( -0.718 -1.334 0.185) 1.526 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 13.566 2.851) 13.862 0.577 ( 0.000 13.562 1.111) 13.607 0.793 ( 0.000 -9.268 0.112) 9.269 0.809 ( 0.000 -8.772 -3.788) 9.555 0.976 ( 0.000 3.557 3.172) 4.766 0.981 ( 0.000 5.396 5.012) 7.365 1.000 ( 0.000 2.326 0.134) 2.330 1.032 ( 0.000 -1.105 -1.984) 2.271 1.075 ( 0.000 3.461 0.197) 3.467 1.196 ( 0.000 -7.740 -1.352) 7.858 1.239 ( 0.000 -0.334 -1.250) 1.294 1.250 ( 0.000 -1.059 -1.022) 1.472 1.259 ( 0.000 6.583 2.163) 6.929 1.407 ( 0.000 -6.177 -0.780) 6.226 1.433 ( 0.000 2.553 0.768) 2.666 1.439 ( 0.000 -0.866 -1.662) 1.874 1.445 ( 0.000 -2.000 -1.412) 2.449 1.472 ( 0.000 -1.745 -1.233) 2.137 1.562 ( 0.000 4.012 1.772) 4.386 1.646 ( 0.000 -4.268 1.074) 4.401 1.681 ( 0.000 0.736 1.626) 1.785 1.690 ( 0.000 -2.059 1.917) 2.814 1.725 ( 0.000 2.216 1.177) 2.509 1.744 ( 0.000 0.186 0.277) 0.333 1.888 ( 0.000 1.242 0.267) 1.270 1.908 ( 0.000 -0.766 -0.397) 0.863 1.933 ( 0.000 0.748 -0.176) 0.769 1.945 ( 0.000 -0.674 -0.389) 0.778 2.209 ( 0.000 3.495 4.285) 5.530 2.267 ( 0.000 -2.418 3.704) 4.424 2.412 ( 0.000 2.307 2.000) 3.053 2.446 ( 0.000 0.693 -0.713) 0.994 2.490 ( 0.000 -2.498 0.637) 2.578 2.498 ( 0.000 -1.548 0.213) 1.563 2.535 ( 0.000 0.308 -1.061) 1.105 2.538 ( 0.000 0.292 -2.045) 2.066 2.629 ( 0.000 3.926 1.075) 4.071 2.647 ( 0.000 2.251 0.890) 2.421 2.695 ( 0.000 0.487 1.869) 1.931 2.741 ( 0.000 -1.414 2.748) 3.091 2.759 ( 0.000 -3.732 0.713) 3.800 2.767 ( 0.000 -1.183 1.208) 1.691 2.820 ( 0.000 -1.828 2.807) 3.350 2.821 ( 0.000 -2.056 4.539) 4.983 2.930 ( 0.000 0.347 -0.731) 0.809 2.937 ( 0.000 -1.662 -0.392) 1.708 2.956 ( 0.000 0.429 -0.411) 0.594 2.975 ( 0.000 -1.119 -0.640) 1.289 3.033 ( 0.000 0.073 -3.106) 3.107 3.041 ( 0.000 -1.206 -1.906) 2.255 3.100 ( 0.000 4.236 -0.635) 4.283 3.108 ( 0.000 -0.283 -2.044) 2.063 3.111 ( 0.000 -0.391 -0.754) 0.850 3.155 ( 0.000 1.342 -1.873) 2.304 3.162 ( 0.000 1.473 -0.485) 1.551 3.170 ( 0.000 -2.654 -1.116) 2.880 3.201 ( 0.000 1.007 -0.826) 1.302 3.237 ( 0.000 -2.692 -0.739) 2.791 3.265 ( 0.000 0.520 0.521) 0.736 3.285 ( 0.000 -0.488 -0.763) 0.906 3.374 ( 0.000 1.705 -2.532) 3.052 3.394 ( 0.000 -0.095 -2.261) 2.263 3.467 ( 0.000 2.867 -2.601) 3.871 3.509 ( 0.000 -1.693 -1.106) 2.023 3.528 ( 0.000 -0.479 0.207) 0.522 3.529 ( 0.000 1.602 -0.380) 1.646 3.549 ( 0.000 0.111 -0.457) 0.470 3.592 ( 0.000 -2.321 -2.827) 3.658 3.676 ( 0.000 1.296 0.451) 1.372 3.705 ( 0.000 -1.505 -0.873) 1.740 3.724 ( 0.000 3.081 1.722) 3.530 3.757 ( 0.000 -0.359 1.445) 1.489 3.882 ( 0.000 0.807 -0.105) 0.814 3.896 ( 0.000 -0.818 -0.820) 1.158 3.914 ( 0.000 1.162 0.376) 1.221 3.929 ( 0.000 -0.818 0.142) 0.830 3.962 ( 0.000 1.188 -0.542) 1.305 4.000 ( 0.000 -2.451 1.591) 2.922 4.083 ( 0.000 0.464 -0.240) 0.522 4.096 ( 0.000 -0.900 1.213) 1.510 7.484 ( 0.000 0.404 0.031) 0.405 7.485 ( 0.000 -0.004 0.050) 0.050 7.486 ( 0.000 -0.078 0.200) 0.214 7.492 ( 0.000 -0.438 0.023) 0.439 9.538 ( 0.000 1.103 -0.233) 1.128 9.553 ( 0.000 -0.344 0.051) 0.348 9.606 ( 0.000 0.429 -2.396) 2.434 9.608 ( 0.000 0.518 -0.939) 1.073 9.669 ( 0.000 1.774 0.672) 1.897 9.687 ( 0.000 -0.260 -0.220) 0.340 9.736 ( 0.000 -0.223 2.695) 2.704 9.749 ( 0.000 -1.353 1.882) 2.318 9.871 ( 0.000 -0.534 -1.023) 1.154 9.872 ( 0.000 -0.817 -1.185) 1.440 9.955 ( 0.000 1.182 0.829) 1.444 9.976 ( 0.000 -0.993 -0.073) 0.996 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 5.804 9.518 1.634) 11.267 0.685 ( 7.804 10.079 2.101) 12.919 0.782 ( 1.208 -5.817 -0.873) 6.005 0.888 ( 5.306 -9.593 0.951) 11.004 0.932 ( -1.699 6.753 -2.290) 7.330 1.008 ( 0.302 2.794 0.996) 2.981 1.044 ( 1.732 -3.158 -0.627) 3.655 1.054 ( 3.254 -0.449 1.702) 3.699 1.096 ( 1.475 1.968 0.401) 2.492 1.169 ( -1.977 -3.425 -0.705) 4.017 1.237 ( -1.088 3.885 0.118) 4.036 1.285 ( -0.181 -0.174 1.004) 1.035 1.324 ( 3.456 3.753 1.856) 5.429 1.361 ( -0.706 -0.672 -1.054) 1.435 1.377 ( -2.068 -2.389 -0.418) 3.187 1.429 ( -0.036 -0.699 -1.421) 1.584 1.482 ( 2.992 -0.258 3.064) 4.290 1.509 ( 1.493 -3.136 -1.723) 3.877 1.528 ( -1.421 0.977 3.457) 3.864 1.588 ( -2.773 -5.004 0.155) 5.723 1.691 ( -0.542 2.232 0.259) 2.312 1.713 ( -1.775 1.969 0.358) 2.676 1.717 ( 1.153 -0.360 0.298) 1.244 1.738 ( -0.084 -0.167 1.145) 1.160 1.909 ( 1.644 1.601 0.648) 2.385 1.936 ( 2.219 -0.488 -0.404) 2.308 1.943 ( 1.445 1.186 -0.213) 1.882 1.977 ( 2.518 -1.373 -0.514) 2.913 2.215 ( 0.572 2.831 3.745) 4.729 2.264 ( 0.128 -2.173 3.293) 3.948 2.398 ( -2.183 1.985 0.110) 2.952 2.419 ( -1.809 0.504 -0.196) 1.888 2.468 ( -2.850 -1.258 -1.065) 3.292 2.475 ( -0.603 -1.451 1.024) 1.875 2.517 ( -2.230 1.370 0.974) 2.792 2.537 ( -0.687 -0.450 1.281) 1.522 2.612 ( -1.114 2.081 0.939) 2.541 2.624 ( -0.610 1.663 0.968) 2.018 2.684 ( -0.968 -1.177 1.173) 1.923 2.719 ( -2.465 -3.699 2.421) 5.061 2.753 ( -0.310 1.109 1.331) 1.760 2.788 ( 2.111 -0.921 0.427) 2.342 2.820 ( 0.175 -1.687 1.891) 2.541 2.828 ( -0.281 -1.267 1.304) 1.839 2.915 ( -0.593 2.452 -0.642) 2.603 2.943 ( -0.204 -0.248 0.110) 0.340 2.948 ( -0.137 -0.943 -0.546) 1.098 2.962 ( -0.436 -1.822 -0.681) 1.994 3.046 ( 0.846 1.088 -2.200) 2.596 3.070 ( 1.706 -1.130 -1.699) 2.660 3.091 ( -0.517 -0.128 -1.283) 1.389 3.105 ( -0.322 -1.109 -1.356) 1.781 3.118 ( 1.126 2.324 -1.604) 3.040 3.164 ( 0.026 -1.284 -2.000) 2.376 3.170 ( 1.164 1.624 -2.225) 2.990 3.191 ( 1.431 -0.976 -1.566) 2.335 3.216 ( 1.840 1.235 0.032) 2.216 3.256 ( 0.695 -2.787 0.135) 2.876 3.287 ( 2.044 0.893 0.917) 2.412 3.302 ( 1.115 -0.320 0.214) 1.179 3.354 ( -1.452 2.127 -1.867) 3.181 3.391 ( -1.064 -1.130 -2.032) 2.557 3.460 ( -1.092 1.925 -0.340) 2.239 3.476 ( -0.947 -0.501 -1.171) 1.587 3.509 ( -0.299 1.248 -0.992) 1.622 3.547 ( -0.390 -1.594 -1.132) 1.994 3.573 ( 0.875 0.409 -0.033) 0.967 3.582 ( -0.120 -0.523 -1.209) 1.322 3.684 ( 0.741 0.644 -0.739) 1.229 3.701 ( 0.068 0.286 -1.254) 1.288 3.723 ( -0.076 1.221 1.192) 1.708 3.748 ( -0.679 -0.592 1.105) 1.426 3.890 ( 0.503 0.799 -0.239) 0.974 3.900 ( -0.015 -0.697 -0.996) 1.215 3.909 ( -0.175 1.932 0.743) 2.077 3.932 ( 0.455 -0.914 0.247) 1.050 3.960 ( -0.143 2.833 -0.228) 2.846 4.016 ( 1.213 -3.061 1.692) 3.702 4.047 ( -1.696 2.583 1.351) 3.372 4.117 ( 0.204 -4.839 0.786) 4.907 7.484 ( 0.103 0.245 0.110) 0.288 7.486 ( 0.056 0.090 0.213) 0.238 7.490 ( 0.166 -0.077 0.142) 0.232 7.494 ( 0.184 -0.344 -0.002) 0.390 9.538 ( 0.099 0.942 -0.739) 1.202 9.551 ( -0.072 -0.298 -0.349) 0.464 9.593 ( -0.922 0.607 -1.945) 2.237 9.603 ( -0.694 -0.212 -1.772) 1.914 9.668 ( -0.064 1.730 0.753) 1.888 9.685 ( -0.118 -0.124 0.125) 0.212 9.713 ( -1.499 0.229 2.113) 2.601 9.729 ( -1.580 -0.928 1.433) 2.326 9.887 ( 1.384 -0.186 -0.348) 1.439 9.895 ( 1.497 -0.827 -0.422) 1.762 9.950 ( -0.422 0.871 0.835) 1.278 9.970 ( -0.572 -1.158 0.097) 1.296 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 6.290 6.107 -0.922) 8.815 0.827 ( 2.619 2.838 -2.074) 4.383 0.871 ( 5.256 2.194 1.252) 5.832 0.895 ( 3.065 3.156 1.225) 4.566 0.974 ( -3.699 -2.975 -0.572) 4.782 1.026 ( 6.014 -5.525 0.842) 8.210 1.067 ( -4.904 2.678 0.803) 5.645 1.078 ( 1.053 -0.885 -0.319) 1.412 1.105 ( -1.272 2.503 1.065) 3.003 1.136 ( -1.209 0.636 3.129) 3.415 1.157 ( -0.048 -2.457 0.440) 2.496 1.216 ( -6.075 -5.401 0.099) 8.130 1.356 ( 2.660 1.558 -0.251) 3.093 1.389 ( 1.990 -2.241 -1.220) 3.235 1.394 ( -1.028 1.503 -0.645) 1.932 1.442 ( -1.894 -3.155 0.048) 3.680 1.493 ( 4.712 3.991 2.452) 6.644 1.564 ( 2.210 -0.683 1.356) 2.681 1.575 ( 0.445 -2.305 1.181) 2.627 1.589 ( 2.304 -1.243 3.252) 4.175 1.660 ( -1.060 2.119 0.151) 2.374 1.664 ( -1.274 3.994 -0.857) 4.279 1.708 ( -1.114 -1.786 0.856) 2.273 1.729 ( -1.595 -2.151 -0.327) 2.698 1.949 ( 1.851 3.222 0.127) 3.718 1.964 ( 0.563 3.983 -0.463) 4.049 2.000 ( 2.528 -1.608 0.181) 3.001 2.019 ( 0.852 -1.392 -0.255) 1.652 2.240 ( 2.215 2.179 2.050) 3.723 2.285 ( 2.008 -2.602 1.505) 3.615 2.318 ( -4.520 1.281 0.264) 4.705 2.353 ( -4.101 -2.366 -0.389) 4.750 2.440 ( 0.323 2.566 1.942) 3.234 2.463 ( -1.766 2.617 1.362) 3.439 2.478 ( 0.532 -0.691 1.067) 1.379 2.508 ( -1.835 -1.225 1.510) 2.674 2.608 ( 0.358 1.308 0.332) 1.396 2.615 ( -0.042 0.134 2.219) 2.223 2.663 ( -1.332 -2.890 1.113) 3.371 2.666 ( -1.658 -3.024 2.573) 4.302 2.765 ( 1.668 2.748 -0.351) 3.234 2.805 ( -1.716 0.880 0.076) 1.929 2.820 ( 0.645 -1.538 -0.279) 1.691 2.823 ( 0.073 -1.533 -0.192) 1.547 2.921 ( 1.097 1.178 -0.039) 1.610 2.944 ( -0.318 0.007 0.579) 0.660 2.945 ( 0.085 -0.484 -0.012) 0.492 2.952 ( -0.541 -0.639 0.038) 0.838 3.061 ( 0.713 1.175 -2.178) 2.575 3.075 ( -0.474 0.903 -2.173) 2.400 3.098 ( 0.452 -2.526 -1.757) 3.110 3.104 ( 0.019 -1.789 -1.461) 2.310 3.150 ( 1.674 1.608 -3.460) 4.166 3.174 ( 0.103 1.096 -4.406) 4.541 3.185 ( 0.849 -0.798 -2.700) 2.940 3.211 ( -0.373 -1.337 -3.708) 3.959 3.252 ( 1.934 0.638 0.915) 2.232 3.271 ( 1.009 -1.281 1.322) 2.099 3.293 ( -1.111 0.819 0.842) 1.617 3.310 ( -2.026 -0.295 0.881) 2.229 3.363 ( 1.111 0.064 1.884) 2.188 3.370 ( 2.795 -0.647 1.876) 3.428 3.412 ( -2.789 1.528 2.258) 3.901 3.448 ( -3.272 -1.692 2.133) 4.257 3.536 ( 2.149 1.188 -2.673) 3.630 3.543 ( 1.303 0.305 -2.513) 2.847 3.574 ( -0.813 1.515 -2.052) 2.677 3.578 ( -0.924 0.868 -1.367) 1.864 3.706 ( 1.099 -0.014 -0.529) 1.220 3.713 ( 0.893 -0.294 -1.448) 1.726 3.720 ( -0.279 0.452 0.491) 0.723 3.732 ( -0.867 -0.695 -0.317) 1.155 3.894 ( 0.026 1.270 -0.164) 1.281 3.898 ( 0.027 1.726 0.287) 1.750 3.913 ( 0.433 1.272 0.272) 1.371 3.930 ( -0.888 0.085 -0.482) 1.013 3.971 ( 1.292 3.428 1.079) 3.819 4.002 ( -1.653 2.630 1.325) 3.377 4.059 ( 1.956 -5.015 2.421) 5.902 4.099 ( -1.668 -6.318 1.991) 6.831 7.487 ( 0.100 0.250 0.243) 0.362 7.488 ( 0.010 0.384 0.236) 0.450 7.492 ( 0.167 -0.297 0.208) 0.399 7.496 ( -0.084 -0.394 0.185) 0.444 9.546 ( 0.729 0.801 -1.719) 2.032 9.555 ( 0.356 0.216 -1.359) 1.421 9.572 ( -0.912 -0.058 -1.943) 2.147 9.580 ( -1.261 -0.559 -1.717) 2.202 9.671 ( 0.446 1.373 1.013) 1.763 9.683 ( -0.321 0.815 0.470) 0.994 9.690 ( -0.354 -0.206 1.665) 1.715 9.700 ( -0.998 -0.426 1.125) 1.563 9.914 ( 1.079 0.396 0.328) 1.196 9.922 ( 0.843 0.136 0.049) 0.855 9.941 ( -0.230 -0.539 0.735) 0.940 9.954 ( -0.937 -1.381 0.280) 1.692 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 8.443) 8.443 0.543 ( 0.000 0.000 11.192) 11.192 0.631 ( 0.000 0.000 -4.931) 4.931 0.727 ( 0.000 0.000 -5.599) 5.599 0.923 ( 0.000 0.000 3.212) 3.212 0.968 ( 0.000 0.000 -0.599) 0.599 1.059 ( 0.000 0.000 14.625) 14.625 1.111 ( 0.000 0.000 1.358) 1.358 1.170 ( 0.000 0.000 -3.674) 3.674 1.266 ( 0.000 0.000 0.909) 0.909 1.289 ( 0.000 0.000 -6.634) 6.634 1.291 ( 0.000 0.000 -0.521) 0.521 1.316 ( 0.000 0.000 0.806) 0.806 1.337 ( 0.000 0.000 -2.202) 2.202 1.438 ( 0.000 0.000 3.036) 3.036 1.461 ( 0.000 0.000 2.692) 2.692 1.496 ( 0.000 0.000 1.604) 1.604 1.522 ( 0.000 0.000 -2.270) 2.270 1.540 ( 0.000 0.000 2.044) 2.044 1.579 ( 0.000 0.000 -4.948) 4.948 1.614 ( 0.000 0.000 2.160) 2.160 1.665 ( 0.000 0.000 -2.739) 2.739 1.703 ( 0.000 0.000 -0.250) 0.250 1.720 ( 0.000 0.000 -2.450) 2.450 1.864 ( 0.000 0.000 0.564) 0.564 1.876 ( 0.000 0.000 -0.433) 0.433 1.955 ( 0.000 0.000 0.816) 0.816 1.962 ( 0.000 0.000 0.044) 0.044 2.260 ( 0.000 0.000 6.038) 6.038 2.376 ( 0.000 0.000 0.483) 0.483 2.379 ( 0.000 0.000 -3.470) 3.470 2.398 ( 0.000 0.000 -1.089) 1.089 2.439 ( 0.000 0.000 3.326) 3.326 2.514 ( 0.000 0.000 -1.759) 1.759 2.577 ( 0.000 0.000 3.914) 3.914 2.579 ( 0.000 0.000 5.214) 5.214 2.629 ( 0.000 0.000 0.744) 0.744 2.677 ( 0.000 0.000 -2.619) 2.619 2.749 ( 0.000 0.000 4.127) 4.127 2.805 ( 0.000 0.000 1.678) 1.678 2.813 ( 0.000 0.000 0.874) 0.874 2.851 ( 0.000 0.000 -3.907) 3.907 2.876 ( 0.000 0.000 0.289) 0.289 2.913 ( 0.000 0.000 -3.497) 3.497 2.929 ( 0.000 0.000 -0.261) 0.261 2.929 ( 0.000 0.000 0.082) 0.082 2.943 ( 0.000 0.000 -0.364) 0.364 2.957 ( 0.000 0.000 0.693) 0.693 3.037 ( 0.000 0.000 -0.219) 0.219 3.051 ( 0.000 0.000 2.569) 2.569 3.068 ( 0.000 0.000 -2.244) 2.244 3.092 ( 0.000 0.000 3.736) 3.736 3.106 ( 0.000 0.000 -2.406) 2.406 3.114 ( 0.000 0.000 -0.771) 0.771 3.157 ( 0.000 0.000 -1.504) 1.504 3.194 ( 0.000 0.000 -3.197) 3.197 3.228 ( 0.000 0.000 1.430) 1.430 3.242 ( 0.000 0.000 2.004) 2.004 3.260 ( 0.000 0.000 -1.640) 1.640 3.274 ( 0.000 0.000 -2.168) 2.168 3.299 ( 0.000 0.000 -0.056) 0.056 3.301 ( 0.000 0.000 -0.263) 0.263 3.395 ( 0.000 0.000 -0.860) 0.860 3.434 ( 0.000 0.000 -4.819) 4.819 3.532 ( 0.000 0.000 2.268) 2.268 3.577 ( 0.000 0.000 1.132) 1.132 3.580 ( 0.000 0.000 -1.718) 1.718 3.597 ( 0.000 0.000 -0.847) 0.847 3.618 ( 0.000 0.000 3.216) 3.216 3.693 ( 0.000 0.000 -3.179) 3.179 3.769 ( 0.000 0.000 -0.075) 0.075 3.771 ( 0.000 0.000 -0.308) 0.308 3.801 ( 0.000 0.000 2.301) 2.301 3.842 ( 0.000 0.000 -1.802) 1.802 3.929 ( 0.000 0.000 0.627) 0.627 3.930 ( 0.000 0.000 1.048) 1.048 3.947 ( 0.000 0.000 -0.576) 0.576 3.971 ( 0.000 0.000 -2.761) 2.761 4.119 ( 0.000 0.000 1.244) 1.244 4.141 ( 0.000 0.000 -0.312) 0.312 7.479 ( 0.000 0.000 0.200) 0.200 7.483 ( 0.000 0.000 -0.158) 0.158 7.496 ( 0.000 0.000 0.312) 0.312 7.501 ( 0.000 0.000 -0.133) 0.133 9.506 ( 0.000 0.000 0.072) 0.072 9.518 ( 0.000 0.000 -1.014) 1.014 9.593 ( 0.000 0.000 -0.075) 0.075 9.594 ( 0.000 0.000 0.069) 0.069 9.640 ( 0.000 0.000 0.775) 0.775 9.657 ( 0.000 0.000 -0.783) 0.783 9.777 ( 0.000 0.000 1.301) 1.301 9.790 ( 0.000 0.000 -0.149) 0.149 9.895 ( 0.000 0.000 0.162) 0.162 9.898 ( 0.000 0.000 -0.123) 0.123 9.954 ( 0.000 0.000 0.455) 0.455 9.963 ( 0.000 0.000 -0.407) 0.407 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 1.139 0.000 5.458) 5.576 0.612 ( -1.468 0.000 -4.922) 5.136 0.700 ( 9.728 0.000 11.271) 14.889 0.886 ( 12.642 0.000 -4.890) 13.555 0.970 ( 4.273 0.000 3.569) 5.567 1.008 ( 3.424 0.000 -0.150) 3.427 1.105 ( 2.791 0.000 2.923) 4.042 1.139 ( -5.612 0.000 -0.398) 5.626 1.156 ( 3.755 0.000 2.062) 4.284 1.189 ( -2.086 0.000 0.212) 2.097 1.249 ( -5.425 0.000 -0.688) 5.468 1.268 ( 0.659 0.000 3.861) 3.917 1.289 ( 1.287 0.000 -5.265) 5.420 1.360 ( 2.246 0.000 -1.544) 2.726 1.457 ( -1.295 0.000 4.411) 4.597 1.474 ( 2.534 0.000 4.751) 5.385 1.523 ( -0.516 0.000 0.241) 0.570 1.537 ( -0.251 0.000 -2.108) 2.123 1.547 ( 2.170 0.000 0.505) 2.228 1.593 ( 2.719 0.000 -1.267) 3.000 1.645 ( -4.811 0.000 -0.711) 4.863 1.658 ( -4.832 0.000 -2.873) 5.621 1.696 ( 4.594 0.000 -0.464) 4.617 1.712 ( 4.090 0.000 -1.212) 4.265 1.870 ( 0.629 0.000 0.952) 1.141 1.892 ( 0.784 0.000 -0.976) 1.252 1.966 ( 1.026 0.000 0.883) 1.354 1.977 ( 0.950 0.000 -0.244) 0.981 2.263 ( 0.311 0.000 5.308) 5.317 2.369 ( -0.538 0.000 -3.387) 3.430 2.381 ( 0.505 0.000 1.206) 1.308 2.412 ( 1.305 0.000 -1.336) 1.868 2.416 ( -2.121 0.000 3.317) 3.937 2.478 ( -3.402 0.000 -1.105) 3.577 2.548 ( -2.117 0.000 4.983) 5.414 2.555 ( -2.119 0.000 2.859) 3.558 2.593 ( -2.747 0.000 0.909) 2.894 2.653 ( -2.563 0.000 -4.652) 5.311 2.765 ( -3.071 0.000 2.688) 4.081 2.772 ( 2.150 0.000 5.417) 5.828 2.792 ( -2.079 0.000 0.400) 2.117 2.831 ( -2.439 0.000 0.229) 2.450 2.869 ( 0.779 0.000 -3.411) 3.499 2.877 ( -3.272 0.000 -3.195) 4.573 2.928 ( -0.110 0.000 0.790) 0.797 2.934 ( 0.847 0.000 -1.041) 1.342 2.943 ( 0.450 0.000 -0.922) 1.026 2.955 ( -0.380 0.000 -2.517) 2.545 3.006 ( -0.729 0.000 2.395) 2.504 3.070 ( -1.216 0.000 -1.695) 2.086 3.075 ( 3.061 0.000 1.905) 3.606 3.114 ( 1.739 0.000 -1.575) 2.346 3.116 ( 0.070 0.000 1.209) 1.211 3.144 ( 0.921 0.000 -0.329) 0.978 3.150 ( 0.263 0.000 0.987) 1.021 3.207 ( 1.457 0.000 -2.961) 3.300 3.236 ( 0.223 0.000 0.559) 0.602 3.258 ( 0.160 0.000 -1.646) 1.653 3.266 ( 2.031 0.000 1.028) 2.276 3.296 ( 1.894 0.000 -2.598) 3.215 3.320 ( 1.878 0.000 0.822) 2.050 3.336 ( 2.331 0.000 -0.688) 2.430 3.387 ( -0.353 0.000 -0.240) 0.427 3.419 ( -1.679 0.000 -3.376) 3.771 3.504 ( -0.900 0.000 1.413) 1.675 3.541 ( -2.623 0.000 -1.603) 3.074 3.543 ( -2.971 0.000 0.784) 3.073 3.557 ( -3.293 0.000 -0.615) 3.350 3.655 ( 2.487 0.000 2.929) 3.842 3.716 ( 1.592 0.000 -2.443) 2.916 3.781 ( 1.044 0.000 0.355) 1.103 3.790 ( -0.702 0.000 1.042) 1.256 3.792 ( 1.729 0.000 -0.638) 1.843 3.803 ( -2.171 0.000 -0.288) 2.190 3.909 ( -1.903 0.000 1.110) 2.203 3.928 ( -1.716 0.000 -0.712) 1.858 3.947 ( 1.083 0.000 0.949) 1.440 3.987 ( 0.312 0.000 -2.426) 2.446 4.154 ( 3.526 0.000 2.992) 4.624 4.208 ( 3.882 0.000 -2.519) 4.628 7.484 ( 0.403 0.000 0.405) 0.571 7.490 ( 0.088 0.000 0.009) 0.088 7.496 ( 0.348 0.000 0.053) 0.352 7.499 ( -0.114 0.000 -0.157) 0.194 9.498 ( -0.495 0.000 -0.088) 0.503 9.513 ( -0.494 0.000 -1.321) 1.411 9.583 ( -0.848 0.000 0.084) 0.852 9.590 ( -0.568 0.000 -0.413) 0.702 9.639 ( -0.102 0.000 0.616) 0.624 9.652 ( -0.416 0.000 -0.613) 0.741 9.759 ( -1.233 0.000 1.275) 1.774 9.766 ( -1.572 0.000 0.592) 1.680 9.899 ( 0.336 0.000 0.143) 0.365 9.902 ( 0.307 0.000 -0.132) 0.334 9.965 ( 1.018 0.000 0.824) 1.309 9.983 ( 1.009 0.000 -0.850) 1.320 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 2.325 0.000 0.258) 2.339 0.585 ( -1.246 0.000 -3.427) 3.647 0.847 ( 5.511 0.000 8.897) 10.466 0.972 ( -6.677 0.000 0.307) 6.684 1.067 ( 3.688 0.000 2.415) 4.408 1.080 ( 2.333 0.000 0.887) 2.496 1.108 ( -2.492 0.000 0.602) 2.563 1.118 ( 6.459 0.000 -4.006) 7.600 1.124 ( -4.008 0.000 -0.923) 4.113 1.176 ( -0.087 0.000 -6.023) 6.024 1.271 ( 5.725 0.000 5.176) 7.718 1.381 ( 8.233 0.000 5.007) 9.636 1.385 ( -3.538 0.000 5.538) 6.572 1.404 ( 5.335 0.000 -6.060) 8.074 1.428 ( 4.671 0.000 1.846) 5.022 1.489 ( -1.423 0.000 1.924) 2.393 1.506 ( -1.667 0.000 -2.356) 2.886 1.528 ( -0.491 0.000 2.463) 2.511 1.540 ( -4.451 0.000 -1.548) 4.712 1.546 ( -5.387 0.000 -3.383) 6.361 1.579 ( 1.635 0.000 0.168) 1.643 1.627 ( -0.425 0.000 0.408) 0.589 1.766 ( 1.670 0.000 1.032) 1.963 1.773 ( 0.967 0.000 0.885) 1.311 1.890 ( 1.037 0.000 0.632) 1.215 1.901 ( 0.044 0.000 -0.332) 0.335 1.985 ( 0.609 0.000 0.145) 0.626 1.990 ( 0.185 0.000 -0.301) 0.354 2.277 ( 1.450 0.000 3.753) 4.023 2.336 ( -3.521 0.000 -0.639) 3.579 2.388 ( 0.406 0.000 0.281) 0.494 2.402 ( 1.490 0.000 2.621) 3.015 2.411 ( -2.140 0.000 -1.236) 2.471 2.430 ( -0.480 0.000 1.439) 1.517 2.513 ( -0.165 0.000 3.808) 3.812 2.528 ( 1.134 0.000 0.184) 1.148 2.545 ( -2.108 0.000 2.202) 3.048 2.585 ( -3.540 0.000 -3.757) 5.162 2.721 ( -0.656 0.000 -0.845) 1.070 2.746 ( -2.299 0.000 -1.942) 3.009 2.798 ( -0.513 0.000 0.466) 0.693 2.813 ( -2.130 0.000 -1.207) 2.448 2.819 ( 2.207 0.000 3.284) 3.957 2.860 ( -1.550 0.000 -0.000) 1.550 2.927 ( 0.350 0.000 -0.264) 0.438 2.939 ( -0.635 0.000 -1.054) 1.231 2.955 ( 0.671 0.000 -0.849) 1.082 2.958 ( 0.617 0.000 -0.380) 0.725 3.010 ( 1.121 0.000 -0.861) 1.414 3.041 ( -1.424 0.000 -2.164) 2.591 3.096 ( -1.243 0.000 0.353) 1.293 3.100 ( -1.784 0.000 0.311) 1.811 3.168 ( 4.584 0.000 0.559) 4.618 3.186 ( 4.342 0.000 -0.935) 4.442 3.213 ( 3.034 0.000 1.030) 3.204 3.229 ( -1.170 0.000 0.619) 1.324 3.239 ( 1.109 0.000 -1.086) 1.552 3.254 ( -1.314 0.000 -1.700) 2.149 3.289 ( -0.116 0.000 0.560) 0.571 3.301 ( -1.693 0.000 -1.322) 2.148 3.353 ( 1.204 0.000 1.047) 1.596 3.372 ( 0.316 0.000 -0.701) 0.769 3.392 ( 0.930 0.000 -0.087) 0.934 3.402 ( 0.036 0.000 -1.422) 1.422 3.479 ( -2.005 0.000 0.389) 2.043 3.489 ( -2.510 0.000 -0.548) 2.569 3.499 ( -0.018 0.000 -0.773) 0.774 3.503 ( -0.768 0.000 -1.171) 1.400 3.709 ( 2.547 0.000 2.094) 3.297 3.745 ( 0.613 0.000 -1.306) 1.443 3.763 ( -1.180 0.000 1.180) 1.668 3.776 ( -0.932 0.000 -0.275) 0.972 3.811 ( 1.900 0.000 1.018) 2.156 3.833 ( 2.110 0.000 -0.997) 2.334 3.860 ( -2.467 0.000 1.154) 2.724 3.883 ( -2.420 0.000 -0.983) 2.612 3.965 ( 0.740 0.000 0.167) 0.759 3.980 ( -0.679 0.000 -1.120) 1.310 4.227 ( 2.812 0.000 2.121) 3.522 4.255 ( 0.379 0.000 -0.561) 0.677 7.486 ( -0.107 0.000 0.195) 0.223 7.487 ( -0.173 0.000 0.106) 0.203 7.504 ( 0.474 0.000 0.216) 0.521 7.507 ( 0.292 0.000 -0.013) 0.293 9.493 ( 0.074 0.000 -0.661) 0.665 9.501 ( -0.573 0.000 -1.284) 1.406 9.567 ( -0.397 0.000 -0.284) 0.488 9.572 ( -0.829 0.000 -0.706) 1.089 9.638 ( 0.074 0.000 0.235) 0.246 9.643 ( -0.381 0.000 -0.218) 0.439 9.741 ( -0.353 0.000 1.257) 1.306 9.743 ( -0.550 0.000 1.097) 1.227 9.906 ( 0.255 0.000 0.049) 0.259 9.907 ( 0.131 0.000 -0.081) 0.154 9.985 ( 0.715 0.000 0.448) 0.843 9.993 ( -0.019 0.000 -0.290) 0.290 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 1.975 7.698) 7.947 0.544 ( 0.000 4.970 8.229) 9.614 0.724 ( 0.000 6.591 -3.771) 7.594 0.726 ( 0.000 0.585 -5.083) 5.117 0.946 ( 0.000 0.870 1.764) 1.966 0.995 ( 0.000 2.286 -0.488) 2.338 1.060 ( 0.000 1.045 4.463) 4.584 1.072 ( 0.000 -7.633 -1.950) 7.878 1.172 ( 0.000 5.735 4.117) 7.059 1.211 ( 0.000 -7.693 3.390) 8.406 1.256 ( 0.000 -1.552 0.623) 1.672 1.290 ( 0.000 -5.517 -3.423) 6.493 1.307 ( 0.000 -2.192 0.685) 2.296 1.317 ( 0.000 2.026 -4.356) 4.804 1.423 ( 0.000 0.710 1.426) 1.593 1.444 ( 0.000 -3.912 -0.772) 3.987 1.447 ( 0.000 -0.392 3.000) 3.026 1.536 ( 0.000 1.318 -0.558) 1.431 1.569 ( 0.000 2.317 2.647) 3.518 1.623 ( 0.000 3.703 -4.447) 5.787 1.664 ( 0.000 3.664 0.972) 3.791 1.675 ( 0.000 1.133 -0.635) 1.299 1.718 ( 0.000 1.082 -0.335) 1.133 1.732 ( 0.000 0.074 -1.724) 1.725 1.875 ( 0.000 1.056 0.599) 1.214 1.886 ( 0.000 0.918 -0.541) 1.065 1.946 ( 0.000 -0.827 0.903) 1.224 1.956 ( 0.000 -0.661 -0.150) 0.678 2.270 ( 0.000 1.139 5.602) 5.716 2.358 ( 0.000 -0.963 0.306) 1.011 2.399 ( 0.000 0.314 -1.075) 1.120 2.401 ( 0.000 1.267 -3.439) 3.665 2.453 ( 0.000 1.331 3.396) 3.648 2.517 ( 0.000 0.374 -0.972) 1.041 2.582 ( 0.000 -0.435 4.537) 4.558 2.591 ( 0.000 1.307 3.379) 3.623 2.633 ( 0.000 0.922 0.720) 1.170 2.673 ( 0.000 -1.813 -3.454) 3.901 2.706 ( 0.000 -1.448 5.198) 5.396 2.778 ( 0.000 -2.083 -0.816) 2.237 2.830 ( 0.000 0.556 2.354) 2.418 2.850 ( 0.000 -1.102 -0.183) 1.117 2.879 ( 0.000 -2.728 -1.247) 2.999 2.884 ( 0.000 -1.140 -1.325) 1.748 2.921 ( 0.000 -0.880 -0.298) 0.930 2.937 ( 0.000 -0.399 -2.722) 2.751 2.958 ( 0.000 1.212 0.995) 1.568 2.966 ( 0.000 1.517 -0.102) 1.521 2.985 ( 0.000 -1.589 0.528) 1.675 3.035 ( 0.000 -2.983 -3.291) 4.442 3.047 ( 0.000 0.082 1.469) 1.471 3.064 ( 0.000 -1.230 -0.493) 1.325 3.120 ( 0.000 -0.793 -0.904) 1.202 3.129 ( 0.000 -2.063 -0.853) 2.232 3.137 ( 0.000 2.599 2.581) 3.663 3.188 ( 0.000 -0.897 -0.905) 1.274 3.215 ( 0.000 -2.282 0.941) 2.469 3.246 ( 0.000 -1.185 -3.001) 3.226 3.255 ( 0.000 1.543 0.265) 1.566 3.272 ( 0.000 -0.344 -1.396) 1.438 3.311 ( 0.000 1.207 -0.695) 1.393 3.335 ( 0.000 1.555 -2.494) 2.939 3.388 ( 0.000 1.349 1.574) 2.073 3.449 ( 0.000 0.918 -4.337) 4.433 3.507 ( 0.000 -1.707 1.715) 2.420 3.548 ( 0.000 -1.972 -1.331) 2.380 3.581 ( 0.000 -0.208 0.331) 0.391 3.581 ( 0.000 -1.095 -0.254) 1.124 3.683 ( 0.000 4.091 2.158) 4.625 3.712 ( 0.000 -1.992 0.598) 2.080 3.716 ( 0.000 -2.119 -0.783) 2.259 3.732 ( 0.000 2.704 -1.355) 3.024 3.869 ( 0.000 2.616 0.835) 2.746 3.883 ( 0.000 1.095 -0.772) 1.340 3.917 ( 0.000 0.888 1.964) 2.156 3.942 ( 0.000 0.154 0.499) 0.523 3.943 ( 0.000 -0.096 -0.339) 0.353 3.995 ( 0.000 2.395 -3.838) 4.524 4.096 ( 0.000 -2.354 1.853) 2.996 4.127 ( 0.000 -1.477 -0.654) 1.616 7.481 ( 0.000 0.144 0.153) 0.210 7.484 ( 0.000 0.055 -0.124) 0.135 7.494 ( 0.000 -0.205 0.272) 0.340 7.499 ( 0.000 -0.282 -0.113) 0.304 9.515 ( 0.000 0.957 0.159) 0.970 9.528 ( 0.000 1.088 -1.047) 1.510 9.589 ( 0.000 -0.563 0.044) 0.565 9.594 ( 0.000 -0.077 -0.244) 0.256 9.653 ( 0.000 1.336 0.755) 1.535 9.667 ( 0.000 0.999 -0.663) 1.199 9.782 ( 0.000 0.202 1.044) 1.063 9.788 ( 0.000 -0.244 0.320) 0.402 9.877 ( 0.000 -1.704 -0.143) 1.710 9.878 ( 0.000 -1.557 -0.280) 1.582 9.960 ( 0.000 0.475 0.665) 0.817 9.971 ( 0.000 0.501 -0.507) 0.713 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.982 6.023 5.065) 8.115 0.631 ( 3.486 2.552 -0.275) 4.329 0.752 ( 5.157 4.580 4.155) 8.052 0.841 ( 8.388 -2.597 -2.476) 9.123 0.986 ( 4.199 -1.338 1.754) 4.743 1.007 ( 2.102 0.775 1.049) 2.474 1.073 ( 0.782 -1.954 -0.961) 2.314 1.101 ( 0.882 -3.928 -3.247) 5.172 1.186 ( -2.096 1.804 3.323) 4.323 1.191 ( -1.261 -3.266 2.106) 4.085 1.229 ( -3.583 -1.735 -1.635) 4.303 1.265 ( 2.293 4.791 -0.272) 5.318 1.310 ( 2.292 -0.856 0.129) 2.450 1.325 ( 1.697 -2.031 -0.679) 2.732 1.434 ( -0.855 -2.333 2.237) 3.344 1.443 ( 1.746 -3.509 2.670) 4.742 1.511 ( 3.137 0.271 -0.011) 3.149 1.527 ( -1.150 1.098 0.784) 1.773 1.593 ( -0.602 1.875 -0.754) 2.109 1.603 ( 1.376 0.850 0.438) 1.676 1.655 ( -2.366 0.949 -1.272) 2.848 1.664 ( -4.157 0.819 -1.646) 4.546 1.718 ( 2.477 1.538 -0.165) 2.920 1.724 ( 2.188 1.621 -0.267) 2.736 1.885 ( 0.776 1.534 0.621) 1.827 1.900 ( 0.684 0.881 -0.789) 1.366 1.968 ( 2.040 -0.064 0.992) 2.269 1.981 ( 1.864 0.131 -0.333) 1.898 2.272 ( 0.091 0.857 4.866) 4.941 2.351 ( -0.419 -1.267 -0.165) 1.345 2.389 ( -1.449 -0.970 0.194) 1.754 2.393 ( -0.774 0.570 -1.863) 2.096 2.446 ( -0.269 1.828 1.821) 2.594 2.493 ( -2.557 1.108 -1.244) 3.052 2.547 ( -1.642 0.334 4.277) 4.594 2.580 ( -1.359 2.000 3.284) 4.079 2.595 ( -2.738 0.264 0.982) 2.920 2.655 ( -1.678 -0.175 -3.279) 3.688 2.729 ( 0.760 -1.377 3.847) 4.156 2.765 ( -1.366 -0.391 1.181) 1.847 2.802 ( -1.096 -1.352 1.326) 2.188 2.824 ( -3.050 -0.506 -0.222) 3.100 2.854 ( -1.121 -0.675 -1.908) 2.314 2.865 ( -1.574 -3.127 -2.916) 4.557 2.911 ( 0.259 -1.935 0.216) 1.964 2.927 ( 0.229 0.585 -1.074) 1.244 2.944 ( -1.228 0.056 0.689) 1.409 2.964 ( -0.715 0.448 -1.248) 1.506 2.992 ( 0.821 -0.553 0.902) 1.339 3.051 ( 0.118 -1.232 -3.030) 3.273 3.069 ( 2.262 -0.676 1.351) 2.720 3.103 ( 1.876 -1.310 -0.560) 2.355 3.105 ( -0.578 -0.798 -0.437) 1.078 3.123 ( 0.383 -1.737 -0.848) 1.970 3.165 ( 0.907 1.531 1.822) 2.547 3.205 ( 0.301 -0.611 -0.757) 1.018 3.219 ( 1.128 -2.653 0.211) 2.891 3.245 ( 1.084 -0.271 -2.546) 2.781 3.283 ( 1.884 1.669 -0.132) 2.521 3.291 ( 1.650 0.380 -1.500) 2.262 3.329 ( 1.332 0.444 0.893) 1.664 3.351 ( 1.144 0.835 -1.314) 1.932 3.398 ( 1.010 2.155 0.494) 2.431 3.435 ( -1.062 1.011 -2.793) 3.154 3.492 ( -0.350 -0.839 0.354) 0.976 3.514 ( -2.191 -0.969 -1.066) 2.622 3.570 ( -1.482 0.876 -0.105) 1.725 3.574 ( -1.889 0.734 -0.456) 2.077 3.687 ( 1.049 1.857 2.142) 3.023 3.712 ( 0.594 -3.109 -0.162) 3.170 3.730 ( 0.527 -1.534 -0.114) 1.626 3.741 ( 0.440 1.773 -0.861) 2.019 3.866 ( -0.110 3.711 0.657) 3.770 3.874 ( -0.439 2.994 -0.265) 3.037 3.905 ( -1.391 0.207 0.686) 1.564 3.915 ( -1.567 -0.164 -0.258) 1.596 3.952 ( 0.547 0.139 1.073) 1.213 3.994 ( -0.348 0.873 -2.439) 2.614 4.130 ( 3.093 -2.540 2.846) 4.911 4.179 ( 3.142 -3.003 -1.922) 4.753 7.485 ( 0.385 0.104 0.342) 0.526 7.490 ( 0.111 0.009 0.026) 0.115 7.494 ( 0.305 -0.147 0.055) 0.343 7.497 ( -0.033 -0.181 -0.139) 0.231 9.507 ( -0.538 0.946 -0.025) 1.088 9.522 ( -0.580 0.965 -1.281) 1.705 9.577 ( -0.924 -0.624 0.095) 1.119 9.587 ( -0.765 -0.365 -0.636) 1.060 9.653 ( 0.041 1.427 0.647) 1.567 9.664 ( -0.235 1.232 -0.502) 1.351 9.755 ( -1.649 -0.502 0.978) 1.982 9.759 ( -1.783 -0.540 0.602) 1.958 9.896 ( 1.221 -0.557 0.112) 1.347 9.898 ( 1.096 -0.270 -0.137) 1.137 9.963 ( 0.392 -0.130 0.749) 0.856 9.978 ( 0.392 -0.449 -0.647) 0.880 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 1.958 6.555 -0.117) 6.842 0.640 ( -0.795 5.834 -2.985) 6.601 0.878 ( 5.681 2.951 6.627) 9.214 0.978 ( 0.044 -1.610 -1.179) 1.996 1.023 ( -0.151 -1.242 2.622) 2.906 1.049 ( 0.970 -2.956 -0.222) 3.119 1.087 ( 1.243 -2.439 0.533) 2.789 1.105 ( -1.955 0.256 0.343) 2.001 1.170 ( 1.802 -0.050 -2.096) 2.764 1.178 ( 2.420 -1.373 -3.057) 4.134 1.218 ( 2.704 -1.585 4.347) 5.359 1.318 ( -4.324 -4.678 4.249) 7.658 1.323 ( 3.139 -2.012 -4.623) 5.939 1.380 ( 0.125 -4.841 0.186) 4.846 1.448 ( 3.168 0.858 2.854) 4.349 1.463 ( 1.288 -1.026 0.733) 1.802 1.491 ( -1.672 -2.548 -1.234) 3.288 1.539 ( 0.347 1.167 -2.979) 3.218 1.556 ( -2.847 2.837 0.632) 4.069 1.586 ( -2.460 1.086 -2.167) 3.454 1.634 ( 2.417 4.286 2.588) 5.560 1.667 ( 1.405 3.161 1.357) 3.716 1.755 ( 0.463 -1.408 0.978) 1.776 1.757 ( 0.507 -0.531 0.444) 0.858 1.903 ( 0.782 1.769 0.386) 1.972 1.910 ( 0.155 1.226 -0.227) 1.257 2.009 ( 1.392 1.677 0.558) 2.250 2.015 ( 0.899 1.718 0.008) 1.938 2.278 ( 0.994 0.162 3.387) 3.534 2.325 ( -2.918 -0.756 -0.094) 3.015 2.358 ( -0.098 -2.552 0.489) 2.601 2.370 ( -1.185 -2.079 -1.139) 2.650 2.443 ( -0.177 2.570 1.558) 3.011 2.450 ( -0.837 1.940 1.582) 2.640 2.523 ( -0.125 0.982 3.791) 3.918 2.551 ( -1.855 0.883 1.826) 2.749 2.567 ( 0.963 2.945 0.465) 3.133 2.608 ( -2.426 1.644 -2.593) 3.913 2.724 ( -0.286 -0.030 -0.098) 0.304 2.739 ( -1.058 -0.766 -0.373) 1.358 2.781 ( -0.538 -1.357 1.337) 1.980 2.800 ( -1.526 -0.321 -1.140) 1.932 2.811 ( -0.245 -2.019 0.657) 2.137 2.833 ( -1.518 -2.178 -1.343) 2.975 2.928 ( 1.080 -1.000 -0.213) 1.487 2.940 ( 0.622 -0.110 -0.772) 0.998 2.947 ( 0.366 -0.239 -0.132) 0.457 2.952 ( 0.239 0.738 0.193) 0.800 3.001 ( 0.590 -1.005 -1.408) 1.827 3.028 ( -1.523 -1.042 -2.534) 3.135 3.086 ( -0.872 -0.916 0.113) 1.270 3.092 ( -1.248 -0.559 -0.495) 1.454 3.135 ( 2.805 -2.402 0.394) 3.714 3.162 ( 2.242 -3.024 -1.484) 4.047 3.180 ( -1.182 -2.283 -0.278) 2.586 3.192 ( -0.014 -2.619 -0.659) 2.700 3.254 ( 1.765 1.169 0.794) 2.261 3.277 ( 0.827 1.741 -0.887) 2.122 3.315 ( 0.898 0.357 0.493) 1.085 3.321 ( 0.376 1.471 0.273) 1.543 3.357 ( 1.485 1.633 -0.150) 2.213 3.363 ( 0.361 1.533 0.059) 1.576 3.419 ( 1.075 1.502 0.406) 1.891 3.438 ( 1.004 2.245 -1.300) 2.781 3.473 ( -1.970 0.219 -0.602) 2.071 3.483 ( -1.532 0.509 -1.227) 2.028 3.527 ( -0.936 1.323 -0.050) 1.621 3.534 ( -1.233 1.581 -0.769) 2.147 3.718 ( 1.454 -0.193 0.990) 1.770 3.727 ( 0.552 -2.266 0.165) 2.338 3.735 ( -0.006 -1.907 0.060) 1.908 3.741 ( -0.443 -0.836 -0.385) 1.022 3.866 ( 0.118 3.778 0.559) 3.821 3.871 ( 0.173 3.544 -0.079) 3.549 3.876 ( -0.922 1.636 0.499) 1.943 3.885 ( -1.143 0.693 -0.465) 1.415 3.964 ( 0.652 0.003 0.431) 0.781 3.981 ( -0.852 0.189 -0.924) 1.271 4.194 ( 2.450 -3.563 2.055) 4.788 4.218 ( 0.340 -3.901 -0.216) 3.922 7.487 ( -0.080 0.177 0.174) 0.261 7.488 ( -0.101 0.130 0.131) 0.211 7.502 ( 0.419 -0.238 0.205) 0.523 7.504 ( 0.241 -0.258 -0.011) 0.353 9.501 ( 0.013 0.807 -0.633) 1.026 9.508 ( -0.626 0.799 -1.255) 1.614 9.561 ( -0.387 -0.645 -0.299) 0.810 9.567 ( -0.875 -0.593 -0.772) 1.309 9.654 ( 0.127 1.610 0.248) 1.634 9.659 ( -0.276 1.560 -0.168) 1.593 9.732 ( -0.481 -0.860 1.020) 1.418 9.734 ( -0.622 -0.862 0.901) 1.393 9.913 ( 0.440 0.553 0.129) 0.719 9.914 ( 0.372 0.712 0.065) 0.805 9.973 ( 0.472 -1.132 0.435) 1.302 9.980 ( -0.148 -1.230 -0.218) 1.258 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 6.720 3.360) 7.513 0.661 ( 0.000 6.156 3.660) 7.162 0.743 ( 0.000 0.541 -0.479) 0.722 0.799 ( 0.000 -0.596 -0.396) 0.716 0.929 ( 0.000 -4.094 -4.607) 6.163 0.933 ( 0.000 -1.736 -3.371) 3.792 1.052 ( 0.000 1.093 1.846) 2.145 1.056 ( 0.000 -2.347 1.013) 2.557 1.123 ( 0.000 0.338 2.743) 2.764 1.164 ( 0.000 -5.735 -1.835) 6.021 1.234 ( 0.000 -0.513 0.555) 0.756 1.249 ( 0.000 -1.835 -0.552) 1.917 1.293 ( 0.000 5.398 1.795) 5.689 1.354 ( 0.000 1.384 -2.956) 3.264 1.383 ( 0.000 -2.753 -1.866) 3.326 1.400 ( 0.000 -2.109 -2.262) 3.093 1.499 ( 0.000 3.524 6.382) 7.290 1.540 ( 0.000 -1.022 3.226) 3.384 1.619 ( 0.000 3.342 2.683) 4.286 1.680 ( 0.000 -1.715 0.739) 1.868 1.688 ( 0.000 1.841 -1.009) 2.099 1.700 ( 0.000 0.167 0.525) 0.551 1.718 ( 0.000 0.414 -1.400) 1.460 1.733 ( 0.000 0.306 -1.761) 1.788 1.898 ( 0.000 1.245 0.493) 1.339 1.903 ( 0.000 0.738 -0.088) 0.744 1.933 ( 0.000 -0.431 0.232) 0.490 1.939 ( 0.000 -1.042 -0.240) 1.069 2.300 ( 0.000 2.093 3.845) 4.378 2.337 ( 0.000 -1.608 1.504) 2.202 2.410 ( 0.000 0.734 -1.554) 1.719 2.416 ( 0.000 0.266 -3.045) 3.056 2.484 ( 0.000 2.105 3.007) 3.671 2.520 ( 0.000 -0.906 0.632) 1.105 2.558 ( 0.000 -0.630 3.561) 3.616 2.583 ( 0.000 -2.381 2.325) 3.328 2.660 ( 0.000 1.706 0.921) 1.939 2.665 ( 0.000 1.663 0.297) 1.689 2.714 ( 0.000 1.319 0.355) 1.366 2.745 ( 0.000 -1.613 -1.686) 2.333 2.797 ( 0.000 -3.257 -1.003) 3.408 2.798 ( 0.000 -2.852 -0.285) 2.866 2.840 ( 0.000 -0.672 3.295) 3.363 2.853 ( 0.000 -1.628 1.980) 2.563 2.927 ( 0.000 1.701 -1.814) 2.487 2.947 ( 0.000 0.698 -3.465) 3.534 2.966 ( 0.000 -0.060 0.130) 0.143 2.979 ( 0.000 0.046 2.592) 2.593 2.980 ( 0.000 -0.131 2.140) 2.144 2.991 ( 0.000 -1.643 -1.869) 2.489 3.066 ( 0.000 0.803 -1.606) 1.796 3.075 ( 0.000 1.385 -1.739) 2.223 3.100 ( 0.000 0.072 -0.065) 0.097 3.114 ( 0.000 0.761 -1.513) 1.693 3.156 ( 0.000 -2.647 -0.106) 2.649 3.160 ( 0.000 -1.917 0.359) 1.950 3.184 ( 0.000 1.027 -0.540) 1.161 3.210 ( 0.000 -1.695 -1.903) 2.548 3.271 ( 0.000 0.218 -0.055) 0.225 3.272 ( 0.000 0.300 -0.380) 0.484 3.342 ( 0.000 1.739 -0.366) 1.777 3.355 ( 0.000 0.493 -1.422) 1.505 3.431 ( 0.000 1.884 -0.349) 1.916 3.448 ( 0.000 -0.742 -2.132) 2.257 3.486 ( 0.000 0.046 -1.176) 1.177 3.513 ( 0.000 -2.011 -3.290) 3.856 3.565 ( 0.000 -0.436 0.882) 0.983 3.568 ( 0.000 -0.730 0.585) 0.936 3.688 ( 0.000 0.049 0.435) 0.437 3.694 ( 0.000 -0.488 -0.249) 0.548 3.764 ( 0.000 3.113 1.685) 3.540 3.780 ( 0.000 1.465 0.304) 1.497 3.875 ( 0.000 -0.168 -0.164) 0.235 3.880 ( 0.000 -0.572 -0.605) 0.833 3.935 ( 0.000 -0.551 0.644) 0.848 3.935 ( 0.000 -0.635 0.302) 0.703 3.975 ( 0.000 3.691 2.220) 4.307 4.032 ( 0.000 -1.199 -0.999) 1.560 4.054 ( 0.000 0.535 0.251) 0.591 4.092 ( 0.000 -2.192 -1.490) 2.651 7.485 ( 0.000 0.331 0.053) 0.335 7.486 ( 0.000 0.184 -0.013) 0.184 7.490 ( 0.000 -0.259 0.149) 0.298 7.492 ( 0.000 -0.405 -0.049) 0.408 9.538 ( 0.000 1.442 0.365) 1.488 9.551 ( 0.000 0.928 -0.588) 1.099 9.573 ( 0.000 -0.688 -0.300) 0.750 9.585 ( 0.000 -0.955 -1.026) 1.402 9.682 ( 0.000 1.450 0.453) 1.519 9.687 ( 0.000 0.867 -0.013) 0.867 9.776 ( 0.000 -0.538 1.098) 1.222 9.779 ( 0.000 -0.705 0.787) 1.056 9.853 ( 0.000 -0.782 -0.500) 0.928 9.854 ( 0.000 -0.709 -0.504) 0.870 9.969 ( 0.000 0.481 0.460) 0.665 9.975 ( 0.000 -0.095 -0.141) 0.170 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 3.902 5.069 3.316) 7.205 0.710 ( 4.368 4.637 0.345) 6.380 0.796 ( 4.812 0.870 2.145) 5.340 0.857 ( 3.484 3.582 -2.855) 5.755 0.910 ( 1.675 -5.522 0.504) 5.792 0.968 ( 1.419 -6.053 -4.340) 7.582 1.055 ( 0.707 2.384 2.068) 3.234 1.075 ( 1.202 -0.126 0.126) 1.216 1.133 ( 0.924 -1.863 2.141) 2.985 1.155 ( -0.824 -3.527 -0.532) 3.661 1.272 ( -2.634 1.882 0.048) 3.237 1.273 ( 2.365 -0.418 -0.920) 2.572 1.289 ( 2.006 0.437 -0.928) 2.253 1.357 ( -0.393 1.649 -1.902) 2.547 1.364 ( 0.873 -2.181 0.032) 2.349 1.413 ( 1.117 -1.877 -1.249) 2.516 1.521 ( -1.384 1.985 4.236) 4.878 1.563 ( 2.379 0.392 4.150) 4.799 1.583 ( -4.326 -1.158 -0.970) 4.582 1.603 ( 1.729 -0.972 1.747) 2.643 1.682 ( -2.140 1.560 -0.736) 2.749 1.690 ( -0.863 1.336 -1.311) 2.061 1.745 ( 0.660 1.414 0.979) 1.842 1.755 ( 1.058 0.768 0.028) 1.308 1.920 ( 1.510 1.796 0.291) 2.365 1.925 ( 1.618 2.133 -0.327) 2.697 1.953 ( 2.400 -1.489 0.863) 2.953 1.968 ( 2.550 -1.739 -0.468) 3.121 2.294 ( -0.514 1.625 3.355) 3.763 2.326 ( -0.831 -1.621 1.489) 2.352 2.381 ( -2.532 0.198 -0.967) 2.718 2.392 ( -2.364 -0.658 -2.100) 3.230 2.482 ( 0.030 2.044 2.161) 2.975 2.506 ( -1.194 -0.072 0.756) 1.415 2.555 ( -0.262 0.695 2.971) 3.062 2.578 ( -0.623 -1.489 1.669) 2.322 2.633 ( -1.682 2.600 1.417) 3.406 2.655 ( -0.714 0.212 0.075) 0.748 2.730 ( 0.234 1.325 2.357) 2.714 2.767 ( -3.241 -0.008 2.025) 3.821 2.768 ( 0.393 -0.928 0.150) 1.019 2.794 ( -0.005 -3.757 0.173) 3.761 2.803 ( -2.101 -1.318 -1.345) 2.821 2.816 ( -0.240 -2.896 -2.101) 3.586 2.897 ( -0.994 1.143 -1.167) 1.912 2.918 ( -1.656 -1.045 -2.156) 2.913 2.963 ( -0.423 0.535 0.055) 0.684 2.976 ( 0.340 -0.852 -0.628) 1.112 2.993 ( 0.121 3.033 1.650) 3.455 3.047 ( 2.083 -0.773 -0.908) 2.400 3.061 ( -1.362 -0.933 -1.584) 2.288 3.070 ( 0.651 -0.663 -1.175) 1.498 3.096 ( -0.070 0.226 -0.341) 0.415 3.108 ( -0.657 -0.312 -1.824) 1.964 3.158 ( -0.111 -1.810 -0.087) 1.815 3.164 ( 0.124 -1.715 -0.716) 1.862 3.221 ( 2.991 1.628 0.696) 3.476 3.244 ( 2.757 -0.507 -1.060) 2.997 3.296 ( 2.045 0.995 0.378) 2.305 3.308 ( 2.760 0.205 -0.398) 2.796 3.347 ( 0.767 1.384 0.770) 1.760 3.365 ( 0.599 -0.060 -0.818) 1.015 3.443 ( 0.287 0.587 -0.697) 0.955 3.445 ( 0.692 1.880 -0.674) 2.114 3.474 ( -0.538 -0.559 -1.237) 1.460 3.498 ( -0.967 -1.438 -2.853) 3.338 3.574 ( 0.141 0.012 0.184) 0.232 3.578 ( 0.011 -0.336 -0.065) 0.343 3.676 ( -0.558 -0.581 -0.024) 0.806 3.679 ( -0.755 -0.714 -0.464) 1.138 3.756 ( -0.897 1.614 1.218) 2.212 3.765 ( -1.387 0.446 0.255) 1.479 3.885 ( 0.764 0.218 -0.070) 0.797 3.887 ( 0.665 -0.023 -0.306) 0.732 3.930 ( -0.260 0.806 0.733) 1.120 3.936 ( -0.176 -0.128 0.053) 0.224 3.980 ( 0.580 4.151 2.135) 4.704 4.028 ( -0.469 2.391 -1.717) 2.980 4.070 ( 1.581 -3.134 2.151) 4.117 4.111 ( 1.181 -4.131 -1.367) 4.509 7.488 ( 0.260 0.183 0.201) 0.376 7.491 ( 0.191 0.102 0.044) 0.221 7.491 ( 0.181 -0.189 0.076) 0.272 7.494 ( 0.200 -0.208 -0.074) 0.298 9.530 ( -0.628 1.420 0.162) 1.561 9.544 ( -0.673 0.990 -0.792) 1.435 9.561 ( -1.009 -0.810 -0.333) 1.336 9.574 ( -1.015 -1.083 -1.165) 1.887 9.682 ( 0.068 1.432 0.506) 1.520 9.687 ( 0.057 0.917 -0.002) 0.919 9.743 ( -1.910 -0.501 0.784) 2.124 9.747 ( -1.972 -0.779 0.353) 2.149 9.886 ( 2.153 -0.289 0.150) 2.178 9.889 ( 2.127 -0.577 -0.158) 2.210 9.964 ( -0.420 0.241 0.472) 0.676 9.970 ( -0.426 -0.372 -0.131) 0.580 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.694 7.983 0.427) 8.436 0.779 ( 0.800 8.347 -2.065) 8.636 0.898 ( 3.896 -4.606 2.065) 6.377 0.927 ( 5.043 -0.483 0.270) 5.074 0.973 ( -0.663 -4.108 0.741) 4.227 1.009 ( 4.196 -4.889 -2.121) 6.783 1.050 ( -2.618 1.125 0.208) 2.857 1.073 ( -1.917 -1.766 -1.336) 2.929 1.150 ( 2.949 1.081 2.177) 3.822 1.174 ( 1.708 -0.647 0.218) 1.839 1.215 ( -1.556 0.509 3.755) 4.096 1.244 ( -3.985 -2.998 1.408) 5.182 1.338 ( 1.289 0.961 -0.920) 1.852 1.351 ( -0.055 2.774 -2.256) 3.576 1.392 ( 0.903 -3.186 1.050) 3.474 1.425 ( -1.873 -3.950 -1.037) 4.493 1.497 ( 3.298 1.984 -0.309) 3.861 1.534 ( 1.205 -1.760 -2.622) 3.380 1.594 ( -3.626 1.122 -0.970) 3.918 1.599 ( -3.389 0.451 -1.526) 3.744 1.690 ( 2.957 1.451 2.541) 4.160 1.699 ( 3.275 0.274 2.376) 4.055 1.742 ( -1.090 0.311 1.845) 2.165 1.753 ( -1.187 -0.361 0.940) 1.556 1.955 ( 1.580 3.566 0.413) 3.923 1.960 ( 1.215 4.006 -0.021) 4.186 2.012 ( 2.212 -1.766 0.741) 2.926 2.018 ( 1.567 -1.697 0.076) 2.311 2.287 ( 0.273 0.963 2.222) 2.437 2.313 ( -0.231 -1.598 0.467) 1.681 2.321 ( -2.551 -0.150 0.286) 2.572 2.336 ( -2.247 -1.462 -1.065) 2.884 2.490 ( 0.557 2.278 2.081) 3.135 2.494 ( 0.358 2.343 1.512) 2.811 2.537 ( -0.956 0.239 3.185) 3.334 2.555 ( -1.706 -1.076 1.798) 2.702 2.618 ( 0.373 2.811 0.845) 2.959 2.638 ( -1.025 1.996 -0.402) 2.280 2.692 ( -1.535 -3.163 1.836) 3.966 2.708 ( -2.155 -3.117 0.934) 3.903 2.766 ( 0.949 1.037 0.667) 1.556 2.791 ( -0.500 -0.219 -1.333) 1.440 2.801 ( -0.895 0.007 -1.465) 1.717 2.803 ( -0.378 -1.044 -1.202) 1.637 2.913 ( 2.148 0.304 -0.425) 2.211 2.928 ( 1.806 -0.589 -1.285) 2.293 2.953 ( -0.538 0.144 0.328) 0.646 2.970 ( -1.047 -0.934 1.038) 1.745 2.994 ( 0.765 2.318 -2.382) 3.411 3.025 ( -1.740 1.093 -2.728) 3.415 3.056 ( -0.471 -2.991 -1.100) 3.221 3.066 ( -1.200 -2.478 -1.808) 3.294 3.109 ( 1.396 -0.236 -0.578) 1.529 3.117 ( 1.443 -1.064 -1.241) 2.181 3.143 ( -1.236 -0.956 -0.832) 1.771 3.152 ( -1.313 -1.555 -1.529) 2.546 3.283 ( 2.614 1.484 1.752) 3.479 3.296 ( 1.796 0.113 0.705) 1.933 3.318 ( -0.148 0.662 1.261) 1.431 3.332 ( -1.154 -0.277 0.525) 1.298 3.390 ( 2.808 1.456 0.968) 3.308 3.401 ( 3.279 0.889 0.446) 3.427 3.438 ( -0.860 1.331 0.476) 1.655 3.466 ( -1.445 -1.192 -1.236) 2.244 3.478 ( 2.190 2.041 -0.887) 3.122 3.499 ( 1.293 0.109 -1.744) 2.174 3.542 ( -2.566 0.818 -0.443) 2.730 3.550 ( -2.121 0.239 -1.066) 2.385 3.687 ( 1.423 -1.155 -0.534) 1.909 3.690 ( 1.592 -1.501 -0.717) 2.303 3.726 ( -2.056 -0.582 -0.136) 2.142 3.727 ( -1.798 -0.478 -0.038) 1.861 3.899 ( 0.684 1.269 0.452) 1.511 3.904 ( 0.597 1.139 0.114) 1.291 3.923 ( -0.344 0.967 0.499) 1.141 3.928 ( -0.540 0.514 0.006) 0.746 3.998 ( 0.947 4.976 1.307) 5.231 4.015 ( -0.749 4.661 -0.203) 4.725 4.106 ( 1.514 -5.764 1.789) 6.223 4.124 ( -0.103 -6.021 0.174) 6.024 7.491 ( 0.084 0.243 0.172) 0.309 7.492 ( -0.004 0.315 0.091) 0.328 7.496 ( 0.278 -0.303 0.197) 0.456 7.499 ( 0.113 -0.350 0.020) 0.369 9.520 ( -0.111 1.269 -0.513) 1.374 9.528 ( -0.723 1.237 -1.116) 1.816 9.544 ( -0.339 -1.133 -0.435) 1.260 9.551 ( -0.916 -1.115 -1.002) 1.756 9.686 ( 0.248 1.541 0.382) 1.607 9.689 ( 0.034 1.406 0.077) 1.409 9.715 ( -0.693 -0.898 0.657) 1.311 9.717 ( -0.841 -0.927 0.427) 1.323 9.922 ( 1.245 0.414 0.338) 1.355 9.925 ( 1.163 0.315 0.080) 1.207 9.953 ( -0.513 -0.701 0.419) 0.964 9.958 ( -0.729 -1.005 -0.002) 1.241 =================== 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 3/12000 10.0 13.041 13.003 7.361 0.000 0.000 0.000 3/12000 20.0 3.869 3.435 1.889 0.000 0.000 0.000 3/12000 30.0 1.930 1.788 0.953 0.000 0.000 0.000 3/12000 40.0 1.237 1.187 0.623 0.000 0.000 0.000 3/12000 50.0 0.907 0.890 0.465 0.000 0.000 0.000 3/12000 60.0 0.718 0.716 0.373 0.000 0.000 0.000 3/12000 70.0 0.596 0.601 0.313 0.000 0.000 0.000 3/12000 80.0 0.511 0.519 0.270 0.000 0.000 0.000 3/12000 90.0 0.449 0.458 0.238 0.000 0.000 0.000 3/12000 100.0 0.400 0.410 0.214 0.000 0.000 0.000 3/12000 110.0 0.361 0.372 0.194 0.000 0.000 0.000 3/12000 120.0 0.330 0.340 0.178 0.000 0.000 0.000 3/12000 130.0 0.304 0.314 0.164 0.000 0.000 0.000 3/12000 140.0 0.281 0.291 0.153 0.000 0.000 0.000 3/12000 150.0 0.262 0.272 0.143 0.000 0.000 0.000 3/12000 160.0 0.246 0.255 0.134 0.000 0.000 0.000 3/12000 170.0 0.231 0.240 0.127 0.000 0.000 0.000 3/12000 180.0 0.218 0.227 0.120 0.000 0.000 0.000 3/12000 190.0 0.207 0.216 0.114 0.000 0.000 0.000 3/12000 200.0 0.197 0.205 0.109 0.000 0.000 0.000 3/12000 210.0 0.187 0.196 0.104 0.000 0.000 0.000 3/12000 220.0 0.179 0.187 0.099 0.000 0.000 0.000 3/12000 230.0 0.171 0.179 0.095 0.000 0.000 0.000 3/12000 240.0 0.164 0.172 0.092 0.000 0.000 0.000 3/12000 250.0 0.158 0.165 0.088 0.000 0.000 0.000 3/12000 260.0 0.152 0.159 0.085 0.000 0.000 0.000 3/12000 270.0 0.146 0.153 0.082 0.000 0.000 0.000 3/12000 280.0 0.141 0.148 0.079 0.000 0.000 0.000 3/12000 290.0 0.136 0.143 0.077 0.000 0.000 0.000 3/12000 300.0 0.132 0.138 0.075 0.000 0.000 0.000 3/12000 310.0 0.128 0.134 0.072 0.000 0.000 0.000 3/12000 320.0 0.124 0.130 0.070 0.000 0.000 0.000 3/12000 330.0 0.120 0.126 0.068 0.000 0.000 0.000 3/12000 340.0 0.117 0.123 0.066 0.000 0.000 0.000 3/12000 350.0 0.114 0.119 0.065 0.000 0.000 0.000 3/12000 360.0 0.110 0.116 0.063 0.000 0.000 0.000 3/12000 370.0 0.108 0.113 0.061 0.000 0.000 0.000 3/12000 380.0 0.105 0.110 0.060 0.000 0.000 0.000 3/12000 390.0 0.102 0.108 0.059 0.000 0.000 0.000 3/12000 400.0 0.100 0.105 0.057 0.000 0.000 0.000 3/12000 410.0 0.097 0.103 0.056 0.000 0.000 0.000 3/12000 420.0 0.095 0.100 0.055 0.000 0.000 0.000 3/12000 430.0 0.093 0.098 0.054 0.000 0.000 0.000 3/12000 440.0 0.091 0.096 0.052 0.000 0.000 0.000 3/12000 450.0 0.089 0.094 0.051 0.000 0.000 0.000 3/12000 460.0 0.087 0.092 0.050 0.000 0.000 0.000 3/12000 470.0 0.085 0.090 0.049 0.000 0.000 0.000 3/12000 480.0 0.084 0.088 0.048 0.000 0.000 0.000 3/12000 490.0 0.082 0.087 0.048 0.000 0.000 0.000 3/12000 500.0 0.080 0.085 0.047 0.000 0.000 0.000 3/12000 510.0 0.079 0.083 0.046 0.000 0.000 0.000 3/12000 520.0 0.077 0.082 0.045 0.000 0.000 0.000 3/12000 530.0 0.076 0.080 0.044 0.000 0.000 0.000 3/12000 540.0 0.075 0.079 0.044 0.000 0.000 0.000 3/12000 550.0 0.073 0.077 0.043 0.000 0.000 0.000 3/12000 560.0 0.072 0.076 0.042 0.000 0.000 0.000 3/12000 570.0 0.071 0.075 0.041 0.000 0.000 0.000 3/12000 580.0 0.070 0.074 0.041 0.000 0.000 0.000 3/12000 590.0 0.068 0.072 0.040 0.000 0.000 0.000 3/12000 600.0 0.067 0.071 0.040 0.000 0.000 0.000 3/12000 610.0 0.066 0.070 0.039 0.000 0.000 0.000 3/12000 620.0 0.065 0.069 0.038 0.000 0.000 0.000 3/12000 630.0 0.064 0.068 0.038 0.000 0.000 0.000 3/12000 640.0 0.063 0.067 0.037 0.000 0.000 0.000 3/12000 650.0 0.062 0.066 0.037 0.000 0.000 0.000 3/12000 660.0 0.061 0.065 0.036 0.000 0.000 0.000 3/12000 670.0 0.061 0.064 0.036 0.000 0.000 0.000 3/12000 680.0 0.060 0.063 0.035 0.000 0.000 0.000 3/12000 690.0 0.059 0.062 0.035 0.000 0.000 0.000 3/12000 700.0 0.058 0.062 0.034 0.000 0.000 0.000 3/12000 710.0 0.057 0.061 0.034 0.000 0.000 0.000 3/12000 720.0 0.056 0.060 0.034 0.000 0.000 0.000 3/12000 730.0 0.056 0.059 0.033 0.000 0.000 0.000 3/12000 740.0 0.055 0.058 0.033 0.000 0.000 0.000 3/12000 750.0 0.054 0.058 0.032 0.000 0.000 0.000 3/12000 760.0 0.054 0.057 0.032 0.000 0.000 0.000 3/12000 770.0 0.053 0.056 0.032 0.000 0.000 0.000 3/12000 780.0 0.052 0.056 0.031 0.000 0.000 0.000 3/12000 790.0 0.052 0.055 0.031 0.000 0.000 0.000 3/12000 800.0 0.051 0.054 0.031 0.000 0.000 0.000 3/12000 810.0 0.050 0.054 0.030 0.000 0.000 0.000 3/12000 820.0 0.050 0.053 0.030 0.000 0.000 0.000 3/12000 830.0 0.049 0.052 0.030 0.000 0.000 0.000 3/12000 840.0 0.049 0.052 0.029 0.000 0.000 0.000 3/12000 850.0 0.048 0.051 0.029 0.000 0.000 0.000 3/12000 860.0 0.048 0.051 0.029 0.000 0.000 0.000 3/12000 870.0 0.047 0.050 0.028 0.000 0.000 0.000 3/12000 880.0 0.047 0.050 0.028 0.000 0.000 0.000 3/12000 890.0 0.046 0.049 0.028 0.000 0.000 0.000 3/12000 900.0 0.046 0.049 0.028 0.000 0.000 0.000 3/12000 910.0 0.045 0.048 0.027 0.000 0.000 0.000 3/12000 920.0 0.045 0.048 0.027 0.000 0.000 0.000 3/12000 930.0 0.044 0.047 0.027 0.000 0.000 0.000 3/12000 940.0 0.044 0.047 0.026 0.000 0.000 0.000 3/12000 950.0 0.043 0.046 0.026 0.000 0.000 0.000 3/12000 960.0 0.043 0.046 0.026 0.000 0.000 0.000 3/12000 970.0 0.042 0.045 0.026 0.000 0.000 0.000 3/12000 980.0 0.042 0.045 0.026 0.000 0.000 0.000 3/12000 990.0 0.042 0.044 0.025 0.000 0.000 0.000 3/12000 1000.0 0.041 0.044 0.025 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|