----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:31:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.148936774999999 -3.376109090000000 0.000000000000000 b 10.148936774999999 3.376109090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): *1 Na 0.91871012922348 0.91871012922348 0.50000000000000 22.990 2 Na 0.41871012922348 0.41871012922348 0.00000000000000 22.990 3 Na 0.08128987077652 0.08128987077652 0.50000000000000 22.990 *4 Na 0.24493744053241 0.24493744053241 0.50000000000000 22.990 5 Na 0.25506255946759 0.25506255946759 0.00000000000000 22.990 6 Na 0.75506255946759 0.75506255946759 0.50000000000000 22.990 7 Na 0.74493744053241 0.74493744053241 0.00000000000000 22.990 8 Na 0.58128987077652 0.58128987077652 0.00000000000000 22.990 *9 K 0.39892585813139 0.93493329488263 0.32455468781379 39.098 *10 K 0.73743505829052 0.26256494170948 0.82181097701690 39.098 11 K 0.76256494170948 0.23743505829052 0.32181097701690 39.098 12 K 0.26256494170948 0.73743505829052 0.17818902298310 39.098 13 K 0.56506670511737 0.10107414186861 0.17544531218621 39.098 14 K 0.10107414186861 0.56506670511737 0.82455468781379 39.098 15 K 0.93493329488263 0.39892585813139 0.67544531218621 39.098 16 K 0.60107414186861 0.06506670511737 0.67544531218621 39.098 17 K 0.43493329488263 0.89892585813139 0.82455468781379 39.098 18 K 0.89892585813139 0.43493329488263 0.17544531218621 39.098 19 K 0.06506670511737 0.60107414186861 0.32455468781379 39.098 20 K 0.23743505829052 0.76256494170948 0.67818902298310 39.098 *21 As 0.93644177630335 0.38181611192324 0.89364543850620 74.922 22 As 0.11818388807676 0.56355822369665 0.60635456149380 74.922 23 As 0.56355822369665 0.11818388807676 0.39364543850620 74.922 24 As 0.38181611192324 0.93644177630335 0.10635456149380 74.922 25 As 0.06355822369665 0.61818388807676 0.10635456149380 74.922 26 As 0.88181611192324 0.43644177630335 0.39364543850620 74.922 27 As 0.43644177630335 0.88181611192324 0.60635456149380 74.922 28 As 0.61818388807676 0.06355822369665 0.89364543850620 74.922 *29 As 0.79413775471323 0.20586224528677 0.09551856526555 74.922 30 As 0.29413775471323 0.70586224528677 0.40448143473445 74.922 31 As 0.70586224528677 0.29413775471323 0.59551856526555 74.922 32 As 0.20586224528677 0.79413775471323 0.90448143473445 74.922 *33 Sn 0.91122429131696 0.91122429131696 0.00000000000000 118.710 34 Sn 0.58877570868304 0.58877570868304 0.50000000000000 118.710 35 Sn 0.08877570868304 0.08877570868304 0.00000000000000 118.710 36 Sn 0.41122429131696 0.41122429131696 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 20.297873549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.752218180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): *1 Na 0.41871012922348 0.50000000000000 0.50000000000000 22.990 > 1 2 Na 0.41871012922348 0.00000000000000 0.00000000000000 22.990 > 2 3 Na 0.08128987077652 0.00000000000000 0.50000000000000 22.990 > 3 *4 Na 0.24493744053241 0.00000000000000 0.50000000000000 22.990 > 4 5 Na 0.25506255946759 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.25506255946759 0.50000000000000 0.50000000000000 22.990 > 6 7 Na 0.24493744053241 0.50000000000000 0.00000000000000 22.990 > 7 8 Na 0.08128987077652 0.50000000000000 0.00000000000000 22.990 > 8 9 Na 0.91871012922348 0.00000000000000 0.50000000000000 22.990 > 1 10 Na 0.91871012922348 0.50000000000000 0.00000000000000 22.990 > 2 11 Na 0.58128987077652 0.50000000000000 0.50000000000000 22.990 > 3 12 Na 0.74493744053241 0.50000000000000 0.50000000000000 22.990 > 4 13 Na 0.75506255946759 0.50000000000000 0.00000000000000 22.990 > 5 14 Na 0.75506255946759 0.00000000000000 0.50000000000000 22.990 > 6 15 Na 0.74493744053241 0.00000000000000 0.00000000000000 22.990 > 7 16 Na 0.58128987077652 0.00000000000000 0.00000000000000 22.990 > 8 *17 K 0.16692957650701 0.76800371837562 0.32455468781379 39.098 > 9 *18 K 0.00000000000000 0.26256494170948 0.82181097701690 39.098 > 10 19 K 0.00000000000000 0.23743505829052 0.32181097701690 39.098 > 11 20 K 0.00000000000000 0.73743505829052 0.17818902298310 39.098 > 12 21 K 0.33307042349299 0.76800371837562 0.17544531218621 39.098 > 13 22 K 0.33307042349299 0.23199628162438 0.82455468781379 39.098 > 14 23 K 0.16692957650701 0.23199628162438 0.67544531218621 39.098 > 15 24 K 0.33307042349299 0.73199628162438 0.67544531218621 39.098 > 16 25 K 0.16692957650701 0.73199628162438 0.82455468781379 39.098 > 17 26 K 0.16692957650701 0.26800371837562 0.17544531218621 39.098 > 18 27 K 0.33307042349299 0.26800371837562 0.32455468781379 39.098 > 19 28 K 0.00000000000000 0.76256494170948 0.67818902298310 39.098 > 20 29 K 0.66692957650701 0.26800371837562 0.32455468781379 39.098 > 9 30 K 0.50000000000000 0.76256494170948 0.82181097701690 39.098 > 10 31 K 0.50000000000000 0.73743505829052 0.32181097701690 39.098 > 11 32 K 0.50000000000000 0.23743505829052 0.17818902298310 39.098 > 12 33 K 0.83307042349299 0.26800371837562 0.17544531218621 39.098 > 13 34 K 0.83307042349299 0.73199628162438 0.82455468781379 39.098 > 14 35 K 0.66692957650701 0.73199628162438 0.67544531218621 39.098 > 15 36 K 0.83307042349299 0.23199628162438 0.67544531218621 39.098 > 16 37 K 0.66692957650701 0.23199628162438 0.82455468781379 39.098 > 17 38 K 0.66692957650701 0.76800371837562 0.17544531218621 39.098 > 18 39 K 0.83307042349299 0.76800371837562 0.32455468781379 39.098 > 19 40 K 0.50000000000000 0.26256494170948 0.67818902298310 39.098 > 20 *41 As 0.15912894411330 0.22268716780995 0.89364543850620 74.922 > 21 42 As 0.34087105588671 0.22268716780995 0.60635456149380 74.922 > 22 43 As 0.34087105588671 0.77731283219005 0.39364543850620 74.922 > 23 44 As 0.15912894411330 0.77731283219005 0.10635456149380 74.922 > 24 45 As 0.34087105588671 0.27731283219005 0.10635456149380 74.922 > 25 46 As 0.15912894411330 0.27731283219005 0.39364543850620 74.922 > 26 47 As 0.15912894411330 0.72268716780995 0.60635456149380 74.922 > 27 48 As 0.34087105588671 0.72268716780995 0.89364543850620 74.922 > 28 *49 As 0.00000000000000 0.20586224528677 0.09551856526555 74.922 > 29 50 As 0.00000000000000 0.70586224528677 0.40448143473445 74.922 > 30 51 As 0.00000000000000 0.29413775471323 0.59551856526555 74.922 > 31 52 As 0.00000000000000 0.79413775471323 0.90448143473445 74.922 > 32 53 As 0.65912894411330 0.72268716780995 0.89364543850620 74.922 > 21 54 As 0.84087105588670 0.72268716780995 0.60635456149380 74.922 > 22 55 As 0.84087105588670 0.27731283219005 0.39364543850620 74.922 > 23 56 As 0.65912894411330 0.27731283219005 0.10635456149380 74.922 > 24 57 As 0.84087105588670 0.77731283219005 0.10635456149380 74.922 > 25 58 As 0.65912894411330 0.77731283219005 0.39364543850620 74.922 > 26 59 As 0.65912894411330 0.22268716780995 0.60635456149380 74.922 > 27 60 As 0.84087105588670 0.22268716780995 0.89364543850620 74.922 > 28 61 As 0.50000000000000 0.70586224528677 0.09551856526555 74.922 > 29 62 As 0.50000000000000 0.20586224528677 0.40448143473445 74.922 > 30 63 As 0.50000000000000 0.79413775471323 0.59551856526555 74.922 > 31 64 As 0.50000000000000 0.29413775471323 0.90448143473445 74.922 > 32 *65 Sn 0.41122429131696 0.50000000000000 0.00000000000000 118.710 > 33 66 Sn 0.08877570868304 0.50000000000000 0.50000000000000 118.710 > 34 67 Sn 0.08877570868304 0.00000000000000 0.00000000000000 118.710 > 35 68 Sn 0.41122429131696 0.00000000000000 0.50000000000000 118.710 > 36 69 Sn 0.91122429131696 0.00000000000000 0.00000000000000 118.710 > 33 70 Sn 0.58877570868304 0.00000000000000 0.50000000000000 118.710 > 34 71 Sn 0.58877570868304 0.50000000000000 0.00000000000000 118.710 > 35 72 Sn 0.91122429131696 0.50000000000000 0.50000000000000 118.710 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.297873549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.504436360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): *1 Na 0.41871012922348 0.25000000000000 0.50000000000000 22.990 > 1 2 Na 0.41871012922348 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.41871012922348 0.00000000000000 0.00000000000000 22.990 > 2 4 Na 0.41871012922348 0.50000000000000 0.00000000000000 22.990 > 2 5 Na 0.08128987077652 0.00000000000000 0.50000000000000 22.990 > 3 6 Na 0.08128987077652 0.50000000000000 0.50000000000000 22.990 > 3 *7 Na 0.24493744053241 0.00000000000000 0.50000000000000 22.990 > 4 8 Na 0.24493744053241 0.50000000000000 0.50000000000000 22.990 > 4 9 Na 0.25506255946759 0.00000000000000 0.00000000000000 22.990 > 5 10 Na 0.25506255946759 0.50000000000000 0.00000000000000 22.990 > 5 11 Na 0.25506255946759 0.25000000000000 0.50000000000000 22.990 > 6 12 Na 0.25506255946759 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.24493744053241 0.25000000000000 0.00000000000000 22.990 > 7 14 Na 0.24493744053241 0.75000000000000 0.00000000000000 22.990 > 7 15 Na 0.08128987077652 0.25000000000000 0.00000000000000 22.990 > 8 16 Na 0.08128987077652 0.75000000000000 0.00000000000000 22.990 > 8 17 Na 0.91871012922348 0.00000000000000 0.50000000000000 22.990 > 1 18 Na 0.91871012922348 0.50000000000000 0.50000000000000 22.990 > 1 19 Na 0.91871012922348 0.25000000000000 0.00000000000000 22.990 > 2 20 Na 0.91871012922348 0.75000000000000 0.00000000000000 22.990 > 2 21 Na 0.58128987077652 0.25000000000000 0.50000000000000 22.990 > 3 22 Na 0.58128987077652 0.75000000000000 0.50000000000000 22.990 > 3 23 Na 0.74493744053241 0.25000000000000 0.50000000000000 22.990 > 4 24 Na 0.74493744053241 0.75000000000000 0.50000000000000 22.990 > 4 25 Na 0.75506255946759 0.25000000000000 0.00000000000000 22.990 > 5 26 Na 0.75506255946759 0.75000000000000 0.00000000000000 22.990 > 5 27 Na 0.75506255946759 0.00000000000000 0.50000000000000 22.990 > 6 28 Na 0.75506255946759 0.50000000000000 0.50000000000000 22.990 > 6 29 Na 0.74493744053241 0.00000000000000 0.00000000000000 22.990 > 7 30 Na 0.74493744053241 0.50000000000000 0.00000000000000 22.990 > 7 31 Na 0.58128987077652 0.00000000000000 0.00000000000000 22.990 > 8 32 Na 0.58128987077652 0.50000000000000 0.00000000000000 22.990 > 8 *33 K 0.16692957650701 0.38400185918781 0.32455468781379 39.098 > 9 34 K 0.16692957650701 0.88400185918781 0.32455468781379 39.098 > 9 *35 K 0.00000000000000 0.13128247085474 0.82181097701690 39.098 > 10 36 K 0.00000000000000 0.63128247085474 0.82181097701690 39.098 > 10 37 K 0.00000000000000 0.11871752914526 0.32181097701690 39.098 > 11 38 K 0.00000000000000 0.61871752914526 0.32181097701690 39.098 > 11 39 K 0.00000000000000 0.36871752914526 0.17818902298310 39.098 > 12 40 K 0.00000000000000 0.86871752914526 0.17818902298310 39.098 > 12 41 K 0.33307042349299 0.38400185918781 0.17544531218621 39.098 > 13 42 K 0.33307042349299 0.88400185918781 0.17544531218621 39.098 > 13 43 K 0.33307042349299 0.11599814081219 0.82455468781379 39.098 > 14 44 K 0.33307042349299 0.61599814081219 0.82455468781379 39.098 > 14 45 K 0.16692957650701 0.11599814081219 0.67544531218621 39.098 > 15 46 K 0.16692957650701 0.61599814081219 0.67544531218621 39.098 > 15 47 K 0.33307042349299 0.36599814081219 0.67544531218621 39.098 > 16 48 K 0.33307042349299 0.86599814081219 0.67544531218621 39.098 > 16 49 K 0.16692957650701 0.36599814081219 0.82455468781379 39.098 > 17 50 K 0.16692957650701 0.86599814081219 0.82455468781379 39.098 > 17 51 K 0.16692957650701 0.13400185918781 0.17544531218621 39.098 > 18 52 K 0.16692957650701 0.63400185918781 0.17544531218621 39.098 > 18 53 K 0.33307042349299 0.13400185918781 0.32455468781379 39.098 > 19 54 K 0.33307042349299 0.63400185918781 0.32455468781379 39.098 > 19 55 K 0.00000000000000 0.38128247085474 0.67818902298310 39.098 > 20 56 K 0.00000000000000 0.88128247085474 0.67818902298310 39.098 > 20 57 K 0.66692957650701 0.13400185918781 0.32455468781379 39.098 > 9 58 K 0.66692957650701 0.63400185918781 0.32455468781379 39.098 > 9 59 K 0.50000000000000 0.38128247085474 0.82181097701690 39.098 > 10 60 K 0.50000000000000 0.88128247085474 0.82181097701690 39.098 > 10 61 K 0.50000000000000 0.36871752914526 0.32181097701690 39.098 > 11 62 K 0.50000000000000 0.86871752914526 0.32181097701690 39.098 > 11 63 K 0.50000000000000 0.11871752914526 0.17818902298310 39.098 > 12 64 K 0.50000000000000 0.61871752914526 0.17818902298310 39.098 > 12 65 K 0.83307042349299 0.13400185918781 0.17544531218621 39.098 > 13 66 K 0.83307042349299 0.63400185918781 0.17544531218621 39.098 > 13 67 K 0.83307042349299 0.36599814081219 0.82455468781379 39.098 > 14 68 K 0.83307042349299 0.86599814081219 0.82455468781379 39.098 > 14 69 K 0.66692957650701 0.36599814081219 0.67544531218621 39.098 > 15 70 K 0.66692957650701 0.86599814081219 0.67544531218621 39.098 > 15 71 K 0.83307042349299 0.11599814081219 0.67544531218621 39.098 > 16 72 K 0.83307042349299 0.61599814081219 0.67544531218621 39.098 > 16 73 K 0.66692957650701 0.11599814081219 0.82455468781379 39.098 > 17 74 K 0.66692957650701 0.61599814081219 0.82455468781379 39.098 > 17 75 K 0.66692957650701 0.38400185918781 0.17544531218621 39.098 > 18 76 K 0.66692957650701 0.88400185918781 0.17544531218621 39.098 > 18 77 K 0.83307042349299 0.38400185918781 0.32455468781379 39.098 > 19 78 K 0.83307042349299 0.88400185918781 0.32455468781379 39.098 > 19 79 K 0.50000000000000 0.13128247085474 0.67818902298310 39.098 > 20 80 K 0.50000000000000 0.63128247085474 0.67818902298310 39.098 > 20 *81 As 0.15912894411330 0.11134358390497 0.89364543850620 74.922 > 21 82 As 0.15912894411330 0.61134358390497 0.89364543850620 74.922 > 21 83 As 0.34087105588671 0.11134358390497 0.60635456149380 74.922 > 22 84 As 0.34087105588671 0.61134358390497 0.60635456149380 74.922 > 22 85 As 0.34087105588671 0.38865641609503 0.39364543850620 74.922 > 23 86 As 0.34087105588671 0.88865641609503 0.39364543850620 74.922 > 23 87 As 0.15912894411330 0.38865641609503 0.10635456149380 74.922 > 24 88 As 0.15912894411330 0.88865641609503 0.10635456149380 74.922 > 24 89 As 0.34087105588671 0.13865641609503 0.10635456149380 74.922 > 25 90 As 0.34087105588671 0.63865641609503 0.10635456149380 74.922 > 25 91 As 0.15912894411330 0.13865641609503 0.39364543850620 74.922 > 26 92 As 0.15912894411330 0.63865641609503 0.39364543850620 74.922 > 26 93 As 0.15912894411330 0.36134358390497 0.60635456149380 74.922 > 27 94 As 0.15912894411330 0.86134358390497 0.60635456149380 74.922 > 27 95 As 0.34087105588671 0.36134358390497 0.89364543850620 74.922 > 28 96 As 0.34087105588671 0.86134358390497 0.89364543850620 74.922 > 28 *97 As 0.00000000000000 0.10293112264339 0.09551856526555 74.922 > 29 98 As 0.00000000000000 0.60293112264339 0.09551856526555 74.922 > 29 99 As 0.00000000000000 0.35293112264339 0.40448143473445 74.922 > 30 100 As 0.00000000000000 0.85293112264339 0.40448143473445 74.922 > 30 101 As 0.00000000000000 0.14706887735661 0.59551856526555 74.922 > 31 102 As 0.00000000000000 0.64706887735661 0.59551856526555 74.922 > 31 103 As 0.00000000000000 0.39706887735661 0.90448143473445 74.922 > 32 104 As 0.00000000000000 0.89706887735661 0.90448143473445 74.922 > 32 105 As 0.65912894411330 0.36134358390497 0.89364543850620 74.922 > 21 106 As 0.65912894411330 0.86134358390497 0.89364543850620 74.922 > 21 107 As 0.84087105588670 0.36134358390497 0.60635456149380 74.922 > 22 108 As 0.84087105588670 0.86134358390497 0.60635456149380 74.922 > 22 109 As 0.84087105588670 0.13865641609503 0.39364543850620 74.922 > 23 110 As 0.84087105588670 0.63865641609503 0.39364543850620 74.922 > 23 111 As 0.65912894411330 0.13865641609503 0.10635456149380 74.922 > 24 112 As 0.65912894411330 0.63865641609503 0.10635456149380 74.922 > 24 113 As 0.84087105588670 0.38865641609503 0.10635456149380 74.922 > 25 114 As 0.84087105588670 0.88865641609503 0.10635456149380 74.922 > 25 115 As 0.65912894411330 0.38865641609503 0.39364543850620 74.922 > 26 116 As 0.65912894411330 0.88865641609503 0.39364543850620 74.922 > 26 117 As 0.65912894411330 0.11134358390497 0.60635456149380 74.922 > 27 118 As 0.65912894411330 0.61134358390497 0.60635456149380 74.922 > 27 119 As 0.84087105588670 0.11134358390497 0.89364543850620 74.922 > 28 120 As 0.84087105588670 0.61134358390497 0.89364543850620 74.922 > 28 121 As 0.50000000000000 0.35293112264339 0.09551856526555 74.922 > 29 122 As 0.50000000000000 0.85293112264339 0.09551856526555 74.922 > 29 123 As 0.50000000000000 0.10293112264339 0.40448143473445 74.922 > 30 124 As 0.50000000000000 0.60293112264339 0.40448143473445 74.922 > 30 125 As 0.50000000000000 0.39706887735661 0.59551856526555 74.922 > 31 126 As 0.50000000000000 0.89706887735661 0.59551856526555 74.922 > 31 127 As 0.50000000000000 0.14706887735661 0.90448143473445 74.922 > 32 128 As 0.50000000000000 0.64706887735661 0.90448143473445 74.922 > 32 *129 Sn 0.41122429131696 0.25000000000000 0.00000000000000 118.710 > 33 130 Sn 0.41122429131696 0.75000000000000 0.00000000000000 118.710 > 33 131 Sn 0.08877570868304 0.25000000000000 0.50000000000000 118.710 > 34 132 Sn 0.08877570868304 0.75000000000000 0.50000000000000 118.710 > 34 133 Sn 0.08877570868304 0.00000000000000 0.00000000000000 118.710 > 35 134 Sn 0.08877570868304 0.50000000000000 0.00000000000000 118.710 > 35 135 Sn 0.41122429131696 0.00000000000000 0.50000000000000 118.710 > 36 136 Sn 0.41122429131696 0.50000000000000 0.50000000000000 118.710 > 36 137 Sn 0.91122429131696 0.00000000000000 0.00000000000000 118.710 > 33 138 Sn 0.91122429131696 0.50000000000000 0.00000000000000 118.710 > 33 139 Sn 0.58877570868304 0.00000000000000 0.50000000000000 118.710 > 34 140 Sn 0.58877570868304 0.50000000000000 0.50000000000000 118.710 > 34 141 Sn 0.58877570868304 0.25000000000000 0.00000000000000 118.710 > 35 142 Sn 0.58877570868304 0.75000000000000 0.00000000000000 118.710 > 35 143 Sn 0.91122429131696 0.25000000000000 0.50000000000000 118.710 > 36 144 Sn 0.91122429131696 0.75000000000000 0.50000000000000 118.710 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3549258 0.0000000 0.0000000 0.0000000 10.3003119 0.0000000 0.0000000 0.0000000 7.6164192 -------------------------- Born effective charges -------------------------- 1 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 2 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 3 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 4 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 5 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 6 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 7 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 8 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 9 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 10 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 11 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 12 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 13 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 14 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 15 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 16 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 17 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 18 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 19 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 20 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 21 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 22 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 23 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 24 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 25 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 26 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 27 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 28 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 29 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 30 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 31 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 32 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 33 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 34 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 35 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 36 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 26748/26748 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3112 Number of blocks in projector: 3112 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: 716 Use submatrix version of eigh solver. (1) Block: 500 / 716 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 716 / 716 (1) 202 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 412 Use standard eigh solver. Tree of FC basis block matrices: - (3112, 3069), data: False |-- (412, 405), data: True |-- (412, 405), data: True |-- (412, 405), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (716, 702), data: False |-- (716, 14), data: (716, 28) @ (28, 14) |-- (216, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 2.737 Solver_block: 200 / 560 - Time: 3.319 Solver_block: 300 / 560 - Time: 0.984 Solver_block: 400 / 560 - Time: 1.532 Solver_block: 500 / 560 - Time: 0.978 Solver_block: 560 / 560 - Time: 1.757 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.902 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 26748/26748 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3112 Number of blocks in projector: 3112 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: 716 Use submatrix version of eigh solver. (1) Block: 500 / 716 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 716 / 716 (1) 202 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 246 eigenvectors found. (2) Block: 500 / 580 (2) 246 eigenvectors found. (2) Block: 580 / 580 (2) 76 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 576 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 412 Use standard eigh solver. Tree of FC basis block matrices: - (3112, 3069), data: False |-- (412, 405), data: True |-- (412, 405), data: True |-- (412, 405), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (580, 576), data: False |-- (580, 576), data: False |-- (580, 8), data: (580, 12) @ (12, 8) |-- (80, 76), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (716, 702), data: False |-- (716, 14), data: (716, 28) @ (28, 14) |-- (216, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 04:32:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:32:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.148936774999999 -3.376109090000000 0.000000000000000 b 10.148936774999999 3.376109090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): 1 Na 0.91871012922348 0.91871012922348 0.50000000000000 22.990 2 Na 0.41871012922348 0.41871012922348 0.00000000000000 22.990 3 Na 0.08128987077652 0.08128987077652 0.50000000000000 22.990 4 Na 0.24493744053241 0.24493744053241 0.50000000000000 22.990 5 Na 0.25506255946759 0.25506255946759 0.00000000000000 22.990 6 Na 0.75506255946759 0.75506255946759 0.50000000000000 22.990 7 Na 0.74493744053241 0.74493744053241 0.00000000000000 22.990 8 Na 0.58128987077652 0.58128987077652 0.00000000000000 22.990 9 K 0.39892585813139 0.93493329488263 0.32455468781379 39.098 10 K 0.73743505829052 0.26256494170948 0.82181097701690 39.098 11 K 0.76256494170948 0.23743505829052 0.32181097701690 39.098 12 K 0.26256494170948 0.73743505829052 0.17818902298310 39.098 13 K 0.56506670511737 0.10107414186861 0.17544531218621 39.098 14 K 0.10107414186861 0.56506670511737 0.82455468781379 39.098 15 K 0.93493329488263 0.39892585813139 0.67544531218621 39.098 16 K 0.60107414186861 0.06506670511737 0.67544531218621 39.098 17 K 0.43493329488263 0.89892585813139 0.82455468781379 39.098 18 K 0.89892585813139 0.43493329488263 0.17544531218621 39.098 19 K 0.06506670511737 0.60107414186861 0.32455468781379 39.098 20 K 0.23743505829052 0.76256494170948 0.67818902298310 39.098 21 As 0.93644177630335 0.38181611192324 0.89364543850620 74.922 22 As 0.11818388807676 0.56355822369665 0.60635456149380 74.922 23 As 0.56355822369665 0.11818388807676 0.39364543850620 74.922 24 As 0.38181611192324 0.93644177630335 0.10635456149380 74.922 25 As 0.06355822369665 0.61818388807676 0.10635456149380 74.922 26 As 0.88181611192324 0.43644177630335 0.39364543850620 74.922 27 As 0.43644177630335 0.88181611192324 0.60635456149380 74.922 28 As 0.61818388807676 0.06355822369665 0.89364543850620 74.922 29 As 0.79413775471323 0.20586224528677 0.09551856526555 74.922 30 As 0.29413775471323 0.70586224528677 0.40448143473445 74.922 31 As 0.70586224528677 0.29413775471323 0.59551856526555 74.922 32 As 0.20586224528677 0.79413775471323 0.90448143473445 74.922 33 Sn 0.91122429131696 0.91122429131696 0.00000000000000 118.710 34 Sn 0.58877570868304 0.58877570868304 0.50000000000000 118.710 35 Sn 0.08877570868304 0.08877570868304 0.00000000000000 118.710 36 Sn 0.41122429131696 0.41122429131696 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.297873549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.504436360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): 1 Na 0.41871012922348 0.25000000000000 0.50000000000000 22.990 > 1 2 Na 0.41871012922348 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.41871012922348 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.41871012922348 0.50000000000000 0.00000000000000 22.990 > 3 5 Na 0.08128987077652 0.00000000000000 0.50000000000000 22.990 > 5 6 Na 0.08128987077652 0.50000000000000 0.50000000000000 22.990 > 5 7 Na 0.24493744053241 0.00000000000000 0.50000000000000 22.990 > 7 8 Na 0.24493744053241 0.50000000000000 0.50000000000000 22.990 > 7 9 Na 0.25506255946759 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.25506255946759 0.50000000000000 0.00000000000000 22.990 > 9 11 Na 0.25506255946759 0.25000000000000 0.50000000000000 22.990 > 11 12 Na 0.25506255946759 0.75000000000000 0.50000000000000 22.990 > 11 13 Na 0.24493744053241 0.25000000000000 0.00000000000000 22.990 > 13 14 Na 0.24493744053241 0.75000000000000 0.00000000000000 22.990 > 13 15 Na 0.08128987077652 0.25000000000000 0.00000000000000 22.990 > 15 16 Na 0.08128987077652 0.75000000000000 0.00000000000000 22.990 > 15 17 Na 0.91871012922348 0.00000000000000 0.50000000000000 22.990 > 1 18 Na 0.91871012922348 0.50000000000000 0.50000000000000 22.990 > 1 19 Na 0.91871012922348 0.25000000000000 0.00000000000000 22.990 > 3 20 Na 0.91871012922348 0.75000000000000 0.00000000000000 22.990 > 3 21 Na 0.58128987077652 0.25000000000000 0.50000000000000 22.990 > 5 22 Na 0.58128987077652 0.75000000000000 0.50000000000000 22.990 > 5 23 Na 0.74493744053241 0.25000000000000 0.50000000000000 22.990 > 7 24 Na 0.74493744053241 0.75000000000000 0.50000000000000 22.990 > 7 25 Na 0.75506255946759 0.25000000000000 0.00000000000000 22.990 > 9 26 Na 0.75506255946759 0.75000000000000 0.00000000000000 22.990 > 9 27 Na 0.75506255946759 0.00000000000000 0.50000000000000 22.990 > 11 28 Na 0.75506255946759 0.50000000000000 0.50000000000000 22.990 > 11 29 Na 0.74493744053241 0.00000000000000 0.00000000000000 22.990 > 13 30 Na 0.74493744053241 0.50000000000000 0.00000000000000 22.990 > 13 31 Na 0.58128987077652 0.00000000000000 0.00000000000000 22.990 > 15 32 Na 0.58128987077652 0.50000000000000 0.00000000000000 22.990 > 15 33 K 0.16692957650701 0.38400185918781 0.32455468781379 39.098 > 33 34 K 0.16692957650701 0.88400185918781 0.32455468781379 39.098 > 33 35 K 0.00000000000000 0.13128247085474 0.82181097701690 39.098 > 35 36 K 0.00000000000000 0.63128247085474 0.82181097701690 39.098 > 35 37 K 0.00000000000000 0.11871752914526 0.32181097701690 39.098 > 37 38 K 0.00000000000000 0.61871752914526 0.32181097701690 39.098 > 37 39 K 0.00000000000000 0.36871752914526 0.17818902298310 39.098 > 39 40 K 0.00000000000000 0.86871752914526 0.17818902298310 39.098 > 39 41 K 0.33307042349299 0.38400185918781 0.17544531218621 39.098 > 41 42 K 0.33307042349299 0.88400185918781 0.17544531218621 39.098 > 41 43 K 0.33307042349299 0.11599814081219 0.82455468781379 39.098 > 43 44 K 0.33307042349299 0.61599814081219 0.82455468781379 39.098 > 43 45 K 0.16692957650701 0.11599814081219 0.67544531218621 39.098 > 45 46 K 0.16692957650701 0.61599814081219 0.67544531218621 39.098 > 45 47 K 0.33307042349299 0.36599814081219 0.67544531218621 39.098 > 47 48 K 0.33307042349299 0.86599814081219 0.67544531218621 39.098 > 47 49 K 0.16692957650701 0.36599814081219 0.82455468781379 39.098 > 49 50 K 0.16692957650701 0.86599814081219 0.82455468781379 39.098 > 49 51 K 0.16692957650701 0.13400185918781 0.17544531218621 39.098 > 51 52 K 0.16692957650701 0.63400185918781 0.17544531218621 39.098 > 51 53 K 0.33307042349299 0.13400185918781 0.32455468781379 39.098 > 53 54 K 0.33307042349299 0.63400185918781 0.32455468781379 39.098 > 53 55 K 0.00000000000000 0.38128247085474 0.67818902298310 39.098 > 55 56 K 0.00000000000000 0.88128247085474 0.67818902298310 39.098 > 55 57 K 0.66692957650701 0.13400185918781 0.32455468781379 39.098 > 33 58 K 0.66692957650701 0.63400185918781 0.32455468781379 39.098 > 33 59 K 0.50000000000000 0.38128247085474 0.82181097701690 39.098 > 35 60 K 0.50000000000000 0.88128247085474 0.82181097701690 39.098 > 35 61 K 0.50000000000000 0.36871752914526 0.32181097701690 39.098 > 37 62 K 0.50000000000000 0.86871752914526 0.32181097701690 39.098 > 37 63 K 0.50000000000000 0.11871752914526 0.17818902298310 39.098 > 39 64 K 0.50000000000000 0.61871752914526 0.17818902298310 39.098 > 39 65 K 0.83307042349299 0.13400185918781 0.17544531218621 39.098 > 41 66 K 0.83307042349299 0.63400185918781 0.17544531218621 39.098 > 41 67 K 0.83307042349299 0.36599814081219 0.82455468781379 39.098 > 43 68 K 0.83307042349299 0.86599814081219 0.82455468781379 39.098 > 43 69 K 0.66692957650701 0.36599814081219 0.67544531218621 39.098 > 45 70 K 0.66692957650701 0.86599814081219 0.67544531218621 39.098 > 45 71 K 0.83307042349299 0.11599814081219 0.67544531218621 39.098 > 47 72 K 0.83307042349299 0.61599814081219 0.67544531218621 39.098 > 47 73 K 0.66692957650701 0.11599814081219 0.82455468781379 39.098 > 49 74 K 0.66692957650701 0.61599814081219 0.82455468781379 39.098 > 49 75 K 0.66692957650701 0.38400185918781 0.17544531218621 39.098 > 51 76 K 0.66692957650701 0.88400185918781 0.17544531218621 39.098 > 51 77 K 0.83307042349299 0.38400185918781 0.32455468781379 39.098 > 53 78 K 0.83307042349299 0.88400185918781 0.32455468781379 39.098 > 53 79 K 0.50000000000000 0.13128247085474 0.67818902298310 39.098 > 55 80 K 0.50000000000000 0.63128247085474 0.67818902298310 39.098 > 55 81 As 0.15912894411330 0.11134358390497 0.89364543850620 74.922 > 81 82 As 0.15912894411330 0.61134358390497 0.89364543850620 74.922 > 81 83 As 0.34087105588671 0.11134358390497 0.60635456149380 74.922 > 83 84 As 0.34087105588671 0.61134358390497 0.60635456149380 74.922 > 83 85 As 0.34087105588671 0.38865641609503 0.39364543850620 74.922 > 85 86 As 0.34087105588671 0.88865641609503 0.39364543850620 74.922 > 85 87 As 0.15912894411330 0.38865641609503 0.10635456149380 74.922 > 87 88 As 0.15912894411330 0.88865641609503 0.10635456149380 74.922 > 87 89 As 0.34087105588671 0.13865641609503 0.10635456149380 74.922 > 89 90 As 0.34087105588671 0.63865641609503 0.10635456149380 74.922 > 89 91 As 0.15912894411330 0.13865641609503 0.39364543850620 74.922 > 91 92 As 0.15912894411330 0.63865641609503 0.39364543850620 74.922 > 91 93 As 0.15912894411330 0.36134358390497 0.60635456149380 74.922 > 93 94 As 0.15912894411330 0.86134358390497 0.60635456149380 74.922 > 93 95 As 0.34087105588671 0.36134358390497 0.89364543850620 74.922 > 95 96 As 0.34087105588671 0.86134358390497 0.89364543850620 74.922 > 95 97 As 0.00000000000000 0.10293112264339 0.09551856526555 74.922 > 97 98 As 0.00000000000000 0.60293112264339 0.09551856526555 74.922 > 97 99 As 0.00000000000000 0.35293112264339 0.40448143473445 74.922 > 99 100 As 0.00000000000000 0.85293112264339 0.40448143473445 74.922 > 99 101 As 0.00000000000000 0.14706887735661 0.59551856526555 74.922 > 101 102 As 0.00000000000000 0.64706887735661 0.59551856526555 74.922 > 101 103 As 0.00000000000000 0.39706887735661 0.90448143473445 74.922 > 103 104 As 0.00000000000000 0.89706887735661 0.90448143473445 74.922 > 103 105 As 0.65912894411330 0.36134358390497 0.89364543850620 74.922 > 81 106 As 0.65912894411330 0.86134358390497 0.89364543850620 74.922 > 81 107 As 0.84087105588670 0.36134358390497 0.60635456149380 74.922 > 83 108 As 0.84087105588670 0.86134358390497 0.60635456149380 74.922 > 83 109 As 0.84087105588670 0.13865641609503 0.39364543850620 74.922 > 85 110 As 0.84087105588670 0.63865641609503 0.39364543850620 74.922 > 85 111 As 0.65912894411330 0.13865641609503 0.10635456149380 74.922 > 87 112 As 0.65912894411330 0.63865641609503 0.10635456149380 74.922 > 87 113 As 0.84087105588670 0.38865641609503 0.10635456149380 74.922 > 89 114 As 0.84087105588670 0.88865641609503 0.10635456149380 74.922 > 89 115 As 0.65912894411330 0.38865641609503 0.39364543850620 74.922 > 91 116 As 0.65912894411330 0.88865641609503 0.39364543850620 74.922 > 91 117 As 0.65912894411330 0.11134358390497 0.60635456149380 74.922 > 93 118 As 0.65912894411330 0.61134358390497 0.60635456149380 74.922 > 93 119 As 0.84087105588670 0.11134358390497 0.89364543850620 74.922 > 95 120 As 0.84087105588670 0.61134358390497 0.89364543850620 74.922 > 95 121 As 0.50000000000000 0.35293112264339 0.09551856526555 74.922 > 97 122 As 0.50000000000000 0.85293112264339 0.09551856526555 74.922 > 97 123 As 0.50000000000000 0.10293112264339 0.40448143473445 74.922 > 99 124 As 0.50000000000000 0.60293112264339 0.40448143473445 74.922 > 99 125 As 0.50000000000000 0.39706887735661 0.59551856526555 74.922 > 101 126 As 0.50000000000000 0.89706887735661 0.59551856526555 74.922 > 101 127 As 0.50000000000000 0.14706887735661 0.90448143473445 74.922 > 103 128 As 0.50000000000000 0.64706887735661 0.90448143473445 74.922 > 103 129 Sn 0.41122429131696 0.25000000000000 0.00000000000000 118.710 > 129 130 Sn 0.41122429131696 0.75000000000000 0.00000000000000 118.710 > 129 131 Sn 0.08877570868304 0.25000000000000 0.50000000000000 118.710 > 131 132 Sn 0.08877570868304 0.75000000000000 0.50000000000000 118.710 > 131 133 Sn 0.08877570868304 0.00000000000000 0.00000000000000 118.710 > 133 134 Sn 0.08877570868304 0.50000000000000 0.00000000000000 118.710 > 133 135 Sn 0.41122429131696 0.00000000000000 0.50000000000000 118.710 > 135 136 Sn 0.41122429131696 0.50000000000000 0.50000000000000 118.710 > 135 137 Sn 0.91122429131696 0.00000000000000 0.00000000000000 118.710 > 129 138 Sn 0.91122429131696 0.50000000000000 0.00000000000000 118.710 > 129 139 Sn 0.58877570868304 0.00000000000000 0.50000000000000 118.710 > 131 140 Sn 0.58877570868304 0.50000000000000 0.50000000000000 118.710 > 131 141 Sn 0.58877570868304 0.25000000000000 0.00000000000000 118.710 > 133 142 Sn 0.58877570868304 0.75000000000000 0.00000000000000 118.710 > 133 143 Sn 0.91122429131696 0.25000000000000 0.50000000000000 118.710 > 135 144 Sn 0.91122429131696 0.75000000000000 0.50000000000000 118.710 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3549258 0.0000000 0.0000000 0.0000000 10.3003119 0.0000000 0.0000000 0.0000000 7.6164192 -------------------------- Born effective charges -------------------------- 1 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 2 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 3 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 4 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 5 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 6 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 7 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 8 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 9 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 10 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 11 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 12 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 13 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 14 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 15 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 16 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 17 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 18 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 19 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 20 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 21 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 22 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 23 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 24 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 25 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 26 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 27 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 28 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 29 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 30 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 31 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 32 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 33 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 34 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 35 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 36 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 ---------------------------------------------------------------------------- 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[ 7, 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[ 33, 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[ 35, 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[ 97, 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[ 129, 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:33:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:33:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.148936774999999 -3.376109090000000 0.000000000000000 b 10.148936774999999 3.376109090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): 1 Na 0.91871012922348 0.91871012922348 0.50000000000000 22.990 2 Na 0.41871012922348 0.41871012922348 0.00000000000000 22.990 3 Na 0.08128987077652 0.08128987077652 0.50000000000000 22.990 4 Na 0.24493744053241 0.24493744053241 0.50000000000000 22.990 5 Na 0.25506255946759 0.25506255946759 0.00000000000000 22.990 6 Na 0.75506255946759 0.75506255946759 0.50000000000000 22.990 7 Na 0.74493744053241 0.74493744053241 0.00000000000000 22.990 8 Na 0.58128987077652 0.58128987077652 0.00000000000000 22.990 9 K 0.39892585813139 0.93493329488263 0.32455468781379 39.098 10 K 0.73743505829052 0.26256494170948 0.82181097701690 39.098 11 K 0.76256494170948 0.23743505829052 0.32181097701690 39.098 12 K 0.26256494170948 0.73743505829052 0.17818902298310 39.098 13 K 0.56506670511737 0.10107414186861 0.17544531218621 39.098 14 K 0.10107414186861 0.56506670511737 0.82455468781379 39.098 15 K 0.93493329488263 0.39892585813139 0.67544531218621 39.098 16 K 0.60107414186861 0.06506670511737 0.67544531218621 39.098 17 K 0.43493329488263 0.89892585813139 0.82455468781379 39.098 18 K 0.89892585813139 0.43493329488263 0.17544531218621 39.098 19 K 0.06506670511737 0.60107414186861 0.32455468781379 39.098 20 K 0.23743505829052 0.76256494170948 0.67818902298310 39.098 21 As 0.93644177630335 0.38181611192324 0.89364543850620 74.922 22 As 0.11818388807676 0.56355822369665 0.60635456149380 74.922 23 As 0.56355822369665 0.11818388807676 0.39364543850620 74.922 24 As 0.38181611192324 0.93644177630335 0.10635456149380 74.922 25 As 0.06355822369665 0.61818388807676 0.10635456149380 74.922 26 As 0.88181611192324 0.43644177630335 0.39364543850620 74.922 27 As 0.43644177630335 0.88181611192324 0.60635456149380 74.922 28 As 0.61818388807676 0.06355822369665 0.89364543850620 74.922 29 As 0.79413775471323 0.20586224528677 0.09551856526555 74.922 30 As 0.29413775471323 0.70586224528677 0.40448143473445 74.922 31 As 0.70586224528677 0.29413775471323 0.59551856526555 74.922 32 As 0.20586224528677 0.79413775471323 0.90448143473445 74.922 33 Sn 0.91122429131696 0.91122429131696 0.00000000000000 118.710 34 Sn 0.58877570868304 0.58877570868304 0.50000000000000 118.710 35 Sn 0.08877570868304 0.08877570868304 0.00000000000000 118.710 36 Sn 0.41122429131696 0.41122429131696 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.297873549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.504436360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.374717179999999 Atomic positions (fractional): 1 Na 0.41871012922348 0.25000000000000 0.50000000000000 22.990 > 1 2 Na 0.41871012922348 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.41871012922348 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.41871012922348 0.50000000000000 0.00000000000000 22.990 > 3 5 Na 0.08128987077652 0.00000000000000 0.50000000000000 22.990 > 5 6 Na 0.08128987077652 0.50000000000000 0.50000000000000 22.990 > 5 7 Na 0.24493744053241 0.00000000000000 0.50000000000000 22.990 > 7 8 Na 0.24493744053241 0.50000000000000 0.50000000000000 22.990 > 7 9 Na 0.25506255946759 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.25506255946759 0.50000000000000 0.00000000000000 22.990 > 9 11 Na 0.25506255946759 0.25000000000000 0.50000000000000 22.990 > 11 12 Na 0.25506255946759 0.75000000000000 0.50000000000000 22.990 > 11 13 Na 0.24493744053241 0.25000000000000 0.00000000000000 22.990 > 13 14 Na 0.24493744053241 0.75000000000000 0.00000000000000 22.990 > 13 15 Na 0.08128987077652 0.25000000000000 0.00000000000000 22.990 > 15 16 Na 0.08128987077652 0.75000000000000 0.00000000000000 22.990 > 15 17 Na 0.91871012922348 0.00000000000000 0.50000000000000 22.990 > 1 18 Na 0.91871012922348 0.50000000000000 0.50000000000000 22.990 > 1 19 Na 0.91871012922348 0.25000000000000 0.00000000000000 22.990 > 3 20 Na 0.91871012922348 0.75000000000000 0.00000000000000 22.990 > 3 21 Na 0.58128987077652 0.25000000000000 0.50000000000000 22.990 > 5 22 Na 0.58128987077652 0.75000000000000 0.50000000000000 22.990 > 5 23 Na 0.74493744053241 0.25000000000000 0.50000000000000 22.990 > 7 24 Na 0.74493744053241 0.75000000000000 0.50000000000000 22.990 > 7 25 Na 0.75506255946759 0.25000000000000 0.00000000000000 22.990 > 9 26 Na 0.75506255946759 0.75000000000000 0.00000000000000 22.990 > 9 27 Na 0.75506255946759 0.00000000000000 0.50000000000000 22.990 > 11 28 Na 0.75506255946759 0.50000000000000 0.50000000000000 22.990 > 11 29 Na 0.74493744053241 0.00000000000000 0.00000000000000 22.990 > 13 30 Na 0.74493744053241 0.50000000000000 0.00000000000000 22.990 > 13 31 Na 0.58128987077652 0.00000000000000 0.00000000000000 22.990 > 15 32 Na 0.58128987077652 0.50000000000000 0.00000000000000 22.990 > 15 33 K 0.16692957650701 0.38400185918781 0.32455468781379 39.098 > 33 34 K 0.16692957650701 0.88400185918781 0.32455468781379 39.098 > 33 35 K 0.00000000000000 0.13128247085474 0.82181097701690 39.098 > 35 36 K 0.00000000000000 0.63128247085474 0.82181097701690 39.098 > 35 37 K 0.00000000000000 0.11871752914526 0.32181097701690 39.098 > 37 38 K 0.00000000000000 0.61871752914526 0.32181097701690 39.098 > 37 39 K 0.00000000000000 0.36871752914526 0.17818902298310 39.098 > 39 40 K 0.00000000000000 0.86871752914526 0.17818902298310 39.098 > 39 41 K 0.33307042349299 0.38400185918781 0.17544531218621 39.098 > 41 42 K 0.33307042349299 0.88400185918781 0.17544531218621 39.098 > 41 43 K 0.33307042349299 0.11599814081219 0.82455468781379 39.098 > 43 44 K 0.33307042349299 0.61599814081219 0.82455468781379 39.098 > 43 45 K 0.16692957650701 0.11599814081219 0.67544531218621 39.098 > 45 46 K 0.16692957650701 0.61599814081219 0.67544531218621 39.098 > 45 47 K 0.33307042349299 0.36599814081219 0.67544531218621 39.098 > 47 48 K 0.33307042349299 0.86599814081219 0.67544531218621 39.098 > 47 49 K 0.16692957650701 0.36599814081219 0.82455468781379 39.098 > 49 50 K 0.16692957650701 0.86599814081219 0.82455468781379 39.098 > 49 51 K 0.16692957650701 0.13400185918781 0.17544531218621 39.098 > 51 52 K 0.16692957650701 0.63400185918781 0.17544531218621 39.098 > 51 53 K 0.33307042349299 0.13400185918781 0.32455468781379 39.098 > 53 54 K 0.33307042349299 0.63400185918781 0.32455468781379 39.098 > 53 55 K 0.00000000000000 0.38128247085474 0.67818902298310 39.098 > 55 56 K 0.00000000000000 0.88128247085474 0.67818902298310 39.098 > 55 57 K 0.66692957650701 0.13400185918781 0.32455468781379 39.098 > 33 58 K 0.66692957650701 0.63400185918781 0.32455468781379 39.098 > 33 59 K 0.50000000000000 0.38128247085474 0.82181097701690 39.098 > 35 60 K 0.50000000000000 0.88128247085474 0.82181097701690 39.098 > 35 61 K 0.50000000000000 0.36871752914526 0.32181097701690 39.098 > 37 62 K 0.50000000000000 0.86871752914526 0.32181097701690 39.098 > 37 63 K 0.50000000000000 0.11871752914526 0.17818902298310 39.098 > 39 64 K 0.50000000000000 0.61871752914526 0.17818902298310 39.098 > 39 65 K 0.83307042349299 0.13400185918781 0.17544531218621 39.098 > 41 66 K 0.83307042349299 0.63400185918781 0.17544531218621 39.098 > 41 67 K 0.83307042349299 0.36599814081219 0.82455468781379 39.098 > 43 68 K 0.83307042349299 0.86599814081219 0.82455468781379 39.098 > 43 69 K 0.66692957650701 0.36599814081219 0.67544531218621 39.098 > 45 70 K 0.66692957650701 0.86599814081219 0.67544531218621 39.098 > 45 71 K 0.83307042349299 0.11599814081219 0.67544531218621 39.098 > 47 72 K 0.83307042349299 0.61599814081219 0.67544531218621 39.098 > 47 73 K 0.66692957650701 0.11599814081219 0.82455468781379 39.098 > 49 74 K 0.66692957650701 0.61599814081219 0.82455468781379 39.098 > 49 75 K 0.66692957650701 0.38400185918781 0.17544531218621 39.098 > 51 76 K 0.66692957650701 0.88400185918781 0.17544531218621 39.098 > 51 77 K 0.83307042349299 0.38400185918781 0.32455468781379 39.098 > 53 78 K 0.83307042349299 0.88400185918781 0.32455468781379 39.098 > 53 79 K 0.50000000000000 0.13128247085474 0.67818902298310 39.098 > 55 80 K 0.50000000000000 0.63128247085474 0.67818902298310 39.098 > 55 81 As 0.15912894411330 0.11134358390497 0.89364543850620 74.922 > 81 82 As 0.15912894411330 0.61134358390497 0.89364543850620 74.922 > 81 83 As 0.34087105588671 0.11134358390497 0.60635456149380 74.922 > 83 84 As 0.34087105588671 0.61134358390497 0.60635456149380 74.922 > 83 85 As 0.34087105588671 0.38865641609503 0.39364543850620 74.922 > 85 86 As 0.34087105588671 0.88865641609503 0.39364543850620 74.922 > 85 87 As 0.15912894411330 0.38865641609503 0.10635456149380 74.922 > 87 88 As 0.15912894411330 0.88865641609503 0.10635456149380 74.922 > 87 89 As 0.34087105588671 0.13865641609503 0.10635456149380 74.922 > 89 90 As 0.34087105588671 0.63865641609503 0.10635456149380 74.922 > 89 91 As 0.15912894411330 0.13865641609503 0.39364543850620 74.922 > 91 92 As 0.15912894411330 0.63865641609503 0.39364543850620 74.922 > 91 93 As 0.15912894411330 0.36134358390497 0.60635456149380 74.922 > 93 94 As 0.15912894411330 0.86134358390497 0.60635456149380 74.922 > 93 95 As 0.34087105588671 0.36134358390497 0.89364543850620 74.922 > 95 96 As 0.34087105588671 0.86134358390497 0.89364543850620 74.922 > 95 97 As 0.00000000000000 0.10293112264339 0.09551856526555 74.922 > 97 98 As 0.00000000000000 0.60293112264339 0.09551856526555 74.922 > 97 99 As 0.00000000000000 0.35293112264339 0.40448143473445 74.922 > 99 100 As 0.00000000000000 0.85293112264339 0.40448143473445 74.922 > 99 101 As 0.00000000000000 0.14706887735661 0.59551856526555 74.922 > 101 102 As 0.00000000000000 0.64706887735661 0.59551856526555 74.922 > 101 103 As 0.00000000000000 0.39706887735661 0.90448143473445 74.922 > 103 104 As 0.00000000000000 0.89706887735661 0.90448143473445 74.922 > 103 105 As 0.65912894411330 0.36134358390497 0.89364543850620 74.922 > 81 106 As 0.65912894411330 0.86134358390497 0.89364543850620 74.922 > 81 107 As 0.84087105588670 0.36134358390497 0.60635456149380 74.922 > 83 108 As 0.84087105588670 0.86134358390497 0.60635456149380 74.922 > 83 109 As 0.84087105588670 0.13865641609503 0.39364543850620 74.922 > 85 110 As 0.84087105588670 0.63865641609503 0.39364543850620 74.922 > 85 111 As 0.65912894411330 0.13865641609503 0.10635456149380 74.922 > 87 112 As 0.65912894411330 0.63865641609503 0.10635456149380 74.922 > 87 113 As 0.84087105588670 0.38865641609503 0.10635456149380 74.922 > 89 114 As 0.84087105588670 0.88865641609503 0.10635456149380 74.922 > 89 115 As 0.65912894411330 0.38865641609503 0.39364543850620 74.922 > 91 116 As 0.65912894411330 0.88865641609503 0.39364543850620 74.922 > 91 117 As 0.65912894411330 0.11134358390497 0.60635456149380 74.922 > 93 118 As 0.65912894411330 0.61134358390497 0.60635456149380 74.922 > 93 119 As 0.84087105588670 0.11134358390497 0.89364543850620 74.922 > 95 120 As 0.84087105588670 0.61134358390497 0.89364543850620 74.922 > 95 121 As 0.50000000000000 0.35293112264339 0.09551856526555 74.922 > 97 122 As 0.50000000000000 0.85293112264339 0.09551856526555 74.922 > 97 123 As 0.50000000000000 0.10293112264339 0.40448143473445 74.922 > 99 124 As 0.50000000000000 0.60293112264339 0.40448143473445 74.922 > 99 125 As 0.50000000000000 0.39706887735661 0.59551856526555 74.922 > 101 126 As 0.50000000000000 0.89706887735661 0.59551856526555 74.922 > 101 127 As 0.50000000000000 0.14706887735661 0.90448143473445 74.922 > 103 128 As 0.50000000000000 0.64706887735661 0.90448143473445 74.922 > 103 129 Sn 0.41122429131696 0.25000000000000 0.00000000000000 118.710 > 129 130 Sn 0.41122429131696 0.75000000000000 0.00000000000000 118.710 > 129 131 Sn 0.08877570868304 0.25000000000000 0.50000000000000 118.710 > 131 132 Sn 0.08877570868304 0.75000000000000 0.50000000000000 118.710 > 131 133 Sn 0.08877570868304 0.00000000000000 0.00000000000000 118.710 > 133 134 Sn 0.08877570868304 0.50000000000000 0.00000000000000 118.710 > 133 135 Sn 0.41122429131696 0.00000000000000 0.50000000000000 118.710 > 135 136 Sn 0.41122429131696 0.50000000000000 0.50000000000000 118.710 > 135 137 Sn 0.91122429131696 0.00000000000000 0.00000000000000 118.710 > 129 138 Sn 0.91122429131696 0.50000000000000 0.00000000000000 118.710 > 129 139 Sn 0.58877570868304 0.00000000000000 0.50000000000000 118.710 > 131 140 Sn 0.58877570868304 0.50000000000000 0.50000000000000 118.710 > 131 141 Sn 0.58877570868304 0.25000000000000 0.00000000000000 118.710 > 133 142 Sn 0.58877570868304 0.75000000000000 0.00000000000000 118.710 > 133 143 Sn 0.91122429131696 0.25000000000000 0.50000000000000 118.710 > 135 144 Sn 0.91122429131696 0.75000000000000 0.50000000000000 118.710 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3549258 0.0000000 0.0000000 0.0000000 10.3003119 0.0000000 0.0000000 0.0000000 7.6164192 -------------------------- Born effective charges -------------------------- 1 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 2 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 3 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 -0.0470558 0.0000000 -0.1503803 0.2558282 4 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 5 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 6 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 -0.3592842 0.0000000 -0.0028428 0.3214585 7 Na 1.3788848 0.0000000 0.0000000 0.0000000 0.9280809 0.3592842 0.0000000 0.0028428 0.3214585 8 Na 0.6102989 0.0000000 0.0000000 0.0000000 1.4215125 0.0470558 0.0000000 0.1503803 0.2558282 9 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 10 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 11 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 12 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 -0.2311359 0.0000000 -0.0906231 1.4203861 13 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 14 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 15 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 16 K 1.2574864 -0.0083420 0.0213201 0.2817373 1.0782136 -0.2147468 -0.0290596 0.0060538 1.4067393 17 K 1.2574864 0.0083420 0.0213201 -0.2817373 1.0782136 0.2147468 -0.0290596 -0.0060538 1.4067393 18 K 1.2574864 -0.0083420 -0.0213201 0.2817373 1.0782136 0.2147468 0.0290596 -0.0060538 1.4067393 19 K 1.2574864 0.0083420 -0.0213201 -0.2817373 1.0782136 -0.2147468 0.0290596 0.0060538 1.4067393 20 K 0.7165377 0.0000000 0.0000000 0.0000000 1.1074355 0.2311359 0.0000000 0.0906231 1.4203861 21 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 22 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 23 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 24 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 25 As -2.6126223 -0.3799980 0.7549862 -0.2626038 -2.5498804 0.4013770 0.5243488 0.5658955 -2.1302552 26 As -2.6126223 0.3799980 0.7549862 0.2626038 -2.5498804 -0.4013770 0.5243488 -0.5658955 -2.1302552 27 As -2.6126223 -0.3799980 -0.7549862 -0.2626038 -2.5498804 -0.4013770 -0.5243488 -0.5658955 -2.1302552 28 As -2.6126223 0.3799980 -0.7549862 0.2626038 -2.5498804 0.4013770 -0.5243488 0.5658955 -2.1302552 29 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 30 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 31 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 0.7131771 0.0000000 0.4415663 -1.6128565 32 As -3.0262590 0.0000000 0.0000000 0.0000000 -1.9412803 -0.7131771 0.0000000 -0.4415663 -1.6128565 33 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 34 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 35 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 -0.5998598 0.0000000 -0.8624789 1.0622155 36 Sn 3.0308095 0.0000000 0.0000000 0.0000000 1.4275850 0.5998598 0.0000000 0.8624789 1.0622155 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 8 8 3 ] 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: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 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 0.766 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 5.958 -17.955 0.000) 18.918 0.429 ( 1.738 -22.419 0.000) 22.486 0.661 ( 15.049 -29.544 0.000) 33.156 0.889 ( 1.952 -10.288 0.000) 10.471 0.998 ( 7.005 -11.330 0.000) 13.320 1.455 ( 0.326 -4.124 0.000) 4.137 1.540 ( -3.570 2.846 0.000) 4.565 1.600 ( 1.357 -0.630 0.000) 1.496 1.620 ( -4.015 -5.921 0.000) 7.154 1.784 ( -4.782 3.344 0.000) 5.835 1.787 ( -1.161 0.296 0.000) 1.198 1.820 ( 1.074 2.628 0.000) 2.839 1.922 ( -5.002 1.198 0.000) 5.143 1.936 ( -1.868 3.311 0.000) 3.802 1.965 ( 1.284 2.286 0.000) 2.622 1.985 ( 0.212 1.672 0.000) 1.686 1.997 ( -0.938 0.620 0.000) 1.125 2.019 ( 1.847 7.757 0.000) 7.974 2.039 ( 6.668 1.870 0.000) 6.925 2.136 ( -4.047 -1.596 0.000) 4.350 2.193 ( 3.761 2.090 0.000) 4.303 2.239 ( -1.209 -5.458 0.000) 5.590 2.253 ( 1.222 0.739 0.000) 1.428 2.277 ( 4.977 -0.960 0.000) 5.068 2.384 ( 1.377 -5.157 0.000) 5.337 2.415 ( -1.897 -3.289 0.000) 3.797 2.431 ( 0.906 -3.711 0.000) 3.820 2.447 ( 0.071 1.774 0.000) 1.775 2.550 ( 1.067 -1.856 0.000) 2.141 2.566 ( -0.979 -7.542 0.000) 7.605 2.656 ( -3.179 0.195 0.000) 3.185 2.666 ( 0.821 3.980 0.000) 4.064 2.669 ( -0.583 -1.902 0.000) 1.989 2.694 ( -4.329 -2.878 0.000) 5.198 2.703 ( 0.039 3.527 0.000) 3.527 2.776 ( 0.725 1.207 0.000) 1.408 2.796 ( 1.224 -3.188 0.000) 3.415 2.833 ( 1.565 6.162 0.000) 6.357 2.864 ( -0.213 3.240 0.000) 3.247 2.867 ( -2.860 -2.604 0.000) 3.868 2.886 ( -2.327 2.561 0.000) 3.460 2.917 ( 1.427 2.802 0.000) 3.144 2.942 ( 6.945 -1.541 0.000) 7.114 2.976 ( -2.196 5.258 0.000) 5.698 3.026 ( 2.808 7.161 0.000) 7.692 3.046 ( -0.182 4.525 0.000) 4.529 3.105 ( -0.095 7.372 0.000) 7.373 3.137 ( -1.246 -0.781 0.000) 1.470 3.200 ( 0.242 2.919 0.000) 2.929 3.224 ( 0.524 0.615 0.000) 0.809 3.285 ( -0.756 -2.691 0.000) 2.795 3.338 ( 2.362 0.683 0.000) 2.459 3.360 ( -3.632 1.476 0.000) 3.920 3.401 ( 0.557 -0.984 0.000) 1.131 3.435 ( -2.070 -0.469 0.000) 2.123 3.475 ( 3.002 -1.292 0.000) 3.268 3.488 ( -0.398 0.282 0.000) 0.488 3.538 ( -0.946 -0.878 0.000) 1.290 3.554 ( 1.457 -1.903 0.000) 2.397 3.568 ( -0.580 -3.864 0.000) 3.907 3.625 ( -1.603 0.477 0.000) 1.672 3.692 ( -4.875 1.725 0.000) 5.171 3.755 ( 4.081 2.152 0.000) 4.613 3.770 ( -1.123 -0.643 0.000) 1.294 3.902 ( -1.859 -1.582 0.000) 2.441 3.909 ( -0.536 -0.849 0.000) 1.004 3.922 ( 0.641 -1.177 0.000) 1.340 4.030 ( 0.033 -7.682 0.000) 7.682 4.107 ( -1.884 -8.635 0.000) 8.838 4.125 ( -1.239 0.906 0.000) 1.535 4.303 ( 0.898 -1.907 0.000) 2.108 4.340 ( 0.881 -1.555 0.000) 1.787 4.450 ( -5.931 0.142 0.000) 5.933 4.456 ( -5.153 0.373 0.000) 5.167 4.609 ( -1.700 -3.705 0.000) 4.076 4.618 ( -0.842 -3.830 0.000) 3.921 4.765 ( 4.448 -2.467 0.000) 5.086 4.793 ( 3.817 -0.477 0.000) 3.847 4.895 ( 1.430 2.686 0.000) 3.043 4.896 ( 2.714 3.345 0.000) 4.308 5.044 ( -1.764 -1.411 0.000) 2.259 5.046 ( -1.325 -1.997 0.000) 2.397 5.096 ( 2.910 -0.027 0.000) 2.911 5.098 ( -0.211 -1.866 0.000) 1.878 5.109 ( -1.317 -2.527 0.000) 2.850 5.117 ( 2.316 1.166 0.000) 2.593 5.177 ( -1.189 -2.154 0.000) 2.461 5.192 ( 4.976 -1.515 0.000) 5.202 5.211 ( 1.942 -2.158 0.000) 2.904 5.263 ( 12.285 1.844 0.000) 12.423 5.461 ( -1.306 -6.654 0.000) 6.780 5.586 ( 1.801 -1.491 0.000) 2.339 5.597 ( -1.137 -0.578 0.000) 1.276 5.812 ( 1.479 0.221 0.000) 1.495 5.875 ( 0.381 4.055 0.000) 4.073 5.882 ( -0.298 3.770 0.000) 3.782 5.942 ( -0.886 0.255 0.000) 0.922 5.977 ( -1.224 -2.551 0.000) 2.829 6.141 ( -7.023 2.507 0.000) 7.457 6.226 ( 0.566 1.975 0.000) 2.055 6.251 ( -3.437 2.990 0.000) 4.556 6.271 ( 2.822 -0.462 0.000) 2.860 6.356 ( 3.066 4.083 0.000) 5.106 6.369 ( -0.305 2.275 0.000) 2.296 6.388 ( -3.284 1.372 0.000) 3.559 6.425 ( 1.560 2.711 0.000) 3.128 6.445 ( 1.298 1.981 0.000) 2.369 6.629 ( -0.433 4.629 0.000) 4.649 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 7.842 -18.797 0.000) 20.368 0.845 ( 2.604 -20.774 0.000) 20.937 1.127 ( 0.338 -14.135 0.000) 14.139 1.250 ( 10.747 -24.057 0.000) 26.348 1.287 ( 8.296 -12.530 0.000) 15.028 1.450 ( -0.709 3.077 0.000) 3.157 1.563 ( 1.448 -6.565 0.000) 6.723 1.630 ( -0.919 -2.803 0.000) 2.950 1.725 ( -3.819 -0.361 0.000) 3.836 1.732 ( -6.168 -8.434 0.000) 10.449 1.744 ( -0.210 3.795 0.000) 3.801 1.814 ( -2.540 -0.541 0.000) 2.597 1.846 ( -3.644 2.092 0.000) 4.202 1.874 ( -5.957 0.165 0.000) 5.959 1.907 ( 0.438 2.971 0.000) 3.003 1.928 ( 2.183 4.257 0.000) 4.784 1.991 ( 1.899 -0.696 0.000) 2.023 2.000 ( -0.482 -0.940 0.000) 1.057 2.036 ( 3.916 1.551 0.000) 4.212 2.153 ( -4.345 -2.579 0.000) 5.053 2.204 ( 3.515 1.320 0.000) 3.755 2.239 ( 3.468 0.654 0.000) 3.529 2.296 ( 2.512 2.249 0.000) 3.372 2.326 ( -1.526 -4.404 0.000) 4.661 2.391 ( -0.628 3.392 0.000) 3.449 2.424 ( -4.226 0.364 0.000) 4.242 2.459 ( 1.320 -1.874 0.000) 2.292 2.484 ( -0.449 0.167 0.000) 0.479 2.547 ( -2.541 2.818 0.000) 3.794 2.581 ( 0.649 4.033 0.000) 4.085 2.614 ( -0.003 6.165 0.000) 6.165 2.629 ( -3.943 0.699 0.000) 4.004 2.636 ( 0.631 3.534 0.000) 3.590 2.667 ( -1.600 -1.780 0.000) 2.394 2.689 ( -4.451 1.015 0.000) 4.565 2.712 ( 4.307 2.497 0.000) 4.978 2.749 ( 2.373 7.294 0.000) 7.670 2.781 ( -2.000 5.895 0.000) 6.225 2.788 ( -0.406 6.814 0.000) 6.826 2.847 ( -2.670 4.216 0.000) 4.990 2.856 ( 0.592 3.396 0.000) 3.447 2.878 ( 1.122 2.047 0.000) 2.334 2.888 ( 2.560 0.110 0.000) 2.562 2.936 ( 2.353 1.533 0.000) 2.808 2.940 ( 1.133 -3.057 0.000) 3.260 3.023 ( 2.564 0.419 0.000) 2.598 3.123 ( -0.428 1.831 0.000) 1.881 3.125 ( 0.137 -2.837 0.000) 2.840 3.180 ( 3.668 -2.805 0.000) 4.618 3.243 ( 1.649 -2.864 0.000) 3.305 3.297 ( 0.665 -0.152 0.000) 0.682 3.315 ( -6.104 0.382 0.000) 6.116 3.368 ( 2.525 -2.137 0.000) 3.308 3.411 ( -1.017 -0.227 0.000) 1.042 3.427 ( -0.793 3.982 0.000) 4.060 3.454 ( -0.437 -1.968 0.000) 2.016 3.503 ( 1.251 0.334 0.000) 1.295 3.553 ( 1.126 -0.604 0.000) 1.278 3.577 ( -1.037 2.990 0.000) 3.165 3.593 ( 2.687 -1.502 0.000) 3.078 3.634 ( -3.409 0.597 0.000) 3.461 3.672 ( -1.964 -4.533 0.000) 4.940 3.730 ( 1.873 1.887 0.000) 2.659 3.793 ( -1.843 -2.869 0.000) 3.410 3.913 ( -0.730 0.187 0.000) 0.754 3.927 ( -2.926 -2.707 0.000) 3.986 3.947 ( 1.493 -0.475 0.000) 1.566 4.076 ( -0.411 2.411 0.000) 2.445 4.234 ( -1.517 -12.515 0.000) 12.607 4.302 ( -1.372 -11.815 0.000) 11.895 4.350 ( 0.738 -2.057 0.000) 2.185 4.376 ( 1.141 -2.057 0.000) 2.352 4.436 ( -5.803 -3.184 0.000) 6.619 4.449 ( -4.346 -3.129 0.000) 5.356 4.663 ( -1.478 -3.089 0.000) 3.424 4.697 ( -1.120 -5.127 0.000) 5.248 4.833 ( 1.658 -1.680 0.000) 2.361 4.841 ( 2.355 -0.853 0.000) 2.504 4.878 ( 4.508 -0.697 0.000) 4.562 4.896 ( 5.884 -1.150 0.000) 5.996 5.037 ( -1.812 0.398 0.000) 1.856 5.047 ( -0.309 0.505 0.000) 0.592 5.117 ( 3.813 0.542 0.000) 3.851 5.118 ( -0.100 -0.511 0.000) 0.520 5.142 ( 2.527 -1.724 0.000) 3.059 5.157 ( -0.528 -2.622 0.000) 2.675 5.197 ( -0.396 -0.555 0.000) 0.681 5.223 ( 0.426 0.392 0.000) 0.578 5.295 ( 8.639 -3.184 0.000) 9.207 5.335 ( 9.591 -1.972 0.000) 9.792 5.549 ( -2.876 -0.794 0.000) 2.983 5.587 ( 0.086 2.500 0.000) 2.501 5.643 ( 3.436 -3.695 0.000) 5.046 5.778 ( -1.291 2.849 0.000) 3.128 5.814 ( -0.096 1.800 0.000) 1.803 5.824 ( 1.840 1.470 0.000) 2.356 5.928 ( -1.790 0.248 0.000) 1.807 6.026 ( -3.319 -3.732 0.000) 4.994 6.031 ( -8.781 3.849 0.000) 9.588 6.139 ( -4.822 5.855 0.000) 7.585 6.183 ( -1.504 1.842 0.000) 2.377 6.267 ( 0.998 6.403 0.000) 6.481 6.295 ( 3.802 0.268 0.000) 3.812 6.302 ( -2.450 3.885 0.000) 4.593 6.337 ( 0.402 3.383 0.000) 3.407 6.375 ( 1.859 3.706 0.000) 4.146 6.413 ( 3.331 2.787 0.000) 4.344 6.520 ( -1.122 5.886 0.000) 5.992 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 8.896 -17.151 0.000) 19.321 1.214 ( 3.166 -16.492 0.000) 16.794 1.381 ( 0.772 -11.332 0.000) 11.358 1.423 ( -0.241 -2.747 0.000) 2.757 1.524 ( 4.064 -8.480 0.000) 9.403 1.647 ( 2.350 3.837 0.000) 4.500 1.660 ( 0.290 -9.332 0.000) 9.337 1.676 ( -3.895 0.221 0.000) 3.901 1.698 ( 0.390 -4.758 0.000) 4.774 1.710 ( 0.351 -3.309 0.000) 3.328 1.770 ( -1.512 2.683 0.000) 3.080 1.798 ( -4.878 -0.333 0.000) 4.890 1.853 ( -2.237 -1.596 0.000) 2.748 1.855 ( -2.248 -1.266 0.000) 2.580 1.865 ( -1.033 1.598 0.000) 1.903 1.918 ( -1.551 -4.837 0.000) 5.079 2.016 ( -2.297 -1.849 0.000) 2.949 2.018 ( 4.948 -0.438 0.000) 4.967 2.068 ( 2.412 -2.904 0.000) 3.775 2.157 ( -3.616 0.271 0.000) 3.626 2.175 ( 2.320 2.191 0.000) 3.191 2.212 ( -2.092 5.782 0.000) 6.149 2.253 ( 4.285 2.951 0.000) 5.203 2.305 ( -0.608 2.339 0.000) 2.416 2.350 ( -5.698 3.494 0.000) 6.684 2.375 ( -3.284 6.299 0.000) 7.104 2.410 ( -0.810 -3.317 0.000) 3.415 2.459 ( 0.520 1.974 0.000) 2.041 2.474 ( 0.905 4.589 0.000) 4.677 2.533 ( 0.163 5.957 0.000) 5.959 2.551 ( 1.058 2.130 0.000) 2.378 2.562 ( 0.079 -2.095 0.000) 2.096 2.573 ( 2.089 4.148 0.000) 4.645 2.606 ( 0.954 6.090 0.000) 6.164 2.628 ( -1.851 2.435 0.000) 3.059 2.662 ( -1.899 -1.111 0.000) 2.200 2.673 ( -1.540 4.328 0.000) 4.594 2.693 ( 0.320 3.177 0.000) 3.194 2.729 ( 1.714 2.121 0.000) 2.727 2.761 ( 2.265 2.688 0.000) 3.515 2.813 ( -0.508 1.626 0.000) 1.703 2.827 ( -0.598 2.543 0.000) 2.612 2.916 ( 0.867 -1.620 0.000) 1.837 2.964 ( 4.587 1.973 0.000) 4.994 3.008 ( 3.250 -4.842 0.000) 5.832 3.067 ( -1.738 -3.283 0.000) 3.714 3.087 ( -0.799 0.984 0.000) 1.267 3.151 ( 2.186 -0.273 0.000) 2.203 3.242 ( 1.592 0.911 0.000) 1.834 3.269 ( -6.233 -0.117 0.000) 6.234 3.303 ( -0.526 -0.849 0.000) 0.999 3.310 ( 0.390 -2.276 0.000) 2.309 3.383 ( -0.943 -2.128 0.000) 2.327 3.406 ( -0.737 0.440 0.000) 0.858 3.459 ( 0.712 -3.349 0.000) 3.424 3.471 ( -0.848 1.255 0.000) 1.515 3.483 ( -1.074 5.049 0.000) 5.162 3.490 ( 1.296 0.071 0.000) 1.298 3.570 ( 2.461 -0.532 0.000) 2.518 3.628 ( -0.185 0.198 0.000) 0.271 3.655 ( 4.323 -2.210 0.000) 4.855 3.705 ( -0.134 -1.463 0.000) 1.469 3.743 ( -2.786 -2.917 0.000) 4.033 3.848 ( -2.111 -4.221 0.000) 4.719 3.886 ( -0.518 2.452 0.000) 2.506 3.951 ( 2.054 1.393 0.000) 2.482 3.962 ( -3.244 -2.963 0.000) 4.394 4.026 ( 0.878 2.767 0.000) 2.903 4.363 ( -2.000 -1.588 0.000) 2.554 4.369 ( -0.656 -0.497 0.000) 0.823 4.458 ( -3.355 -8.931 0.000) 9.540 4.489 ( -2.250 -3.430 0.000) 4.102 4.495 ( 0.261 -5.755 0.000) 5.761 4.558 ( 0.796 -10.168 0.000) 10.199 4.700 ( 0.357 -1.508 0.000) 1.550 4.772 ( -0.718 -2.523 0.000) 2.624 4.855 ( 1.250 -0.823 0.000) 1.496 4.863 ( 1.435 -0.910 0.000) 1.699 4.975 ( 3.407 -5.241 0.000) 6.251 4.978 ( 2.777 -3.931 0.000) 4.813 5.023 ( -0.933 -0.490 0.000) 1.054 5.040 ( 0.997 0.089 0.000) 1.001 5.118 ( 3.938 1.700 0.000) 4.289 5.127 ( -1.198 -0.624 0.000) 1.351 5.181 ( -0.410 -0.438 0.000) 0.600 5.182 ( -0.438 -1.240 0.000) 1.315 5.206 ( -1.211 -0.875 0.000) 1.494 5.206 ( 2.822 1.283 0.000) 3.100 5.360 ( 3.024 5.444 0.000) 6.227 5.396 ( 2.738 4.753 0.000) 5.485 5.500 ( 4.982 -0.498 0.000) 5.007 5.516 ( 7.372 1.674 0.000) 7.560 5.720 ( 0.374 -1.703 0.000) 1.744 5.751 ( -2.587 0.466 0.000) 2.629 5.819 ( 1.185 -0.074 0.000) 1.188 5.826 ( -2.336 -1.108 0.000) 2.585 5.897 ( -4.454 1.796 0.000) 4.802 5.950 ( -3.661 -3.079 0.000) 4.784 5.964 ( -6.581 5.361 0.000) 8.489 6.092 ( -2.202 -1.630 0.000) 2.740 6.150 ( -1.913 0.839 0.000) 2.089 6.155 ( 1.355 5.452 0.000) 5.618 6.212 ( -3.423 2.940 0.000) 4.512 6.256 ( 1.478 5.830 0.000) 6.015 6.304 ( 2.567 1.001 0.000) 2.755 6.320 ( 2.059 3.117 0.000) 3.735 6.388 ( 4.183 2.162 0.000) 4.709 6.426 ( -2.648 2.502 0.000) 3.643 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 2.252 -2.953 0.000) 3.714 1.430 ( -2.252 2.953 0.000) 3.714 1.463 ( -2.692 -0.911 0.000) 2.842 1.463 ( 2.692 0.911 0.000) 2.842 1.557 ( -2.652 -1.409 0.000) 3.004 1.557 ( 2.652 1.409 0.000) 3.004 1.693 ( 3.444 -3.411 0.000) 4.847 1.693 ( -3.444 3.411 0.000) 4.847 1.744 ( 2.181 -3.271 0.000) 3.932 1.744 ( -2.181 3.271 0.000) 3.932 1.775 ( 0.865 -0.613 0.000) 1.061 1.775 ( -0.865 0.613 0.000) 1.061 1.852 ( 0.714 -0.759 0.000) 1.043 1.852 ( -0.714 0.759 0.000) 1.043 1.904 ( 0.118 -5.349 0.000) 5.350 1.904 ( -0.118 5.349 0.000) 5.350 2.077 ( -4.965 -4.092 0.000) 6.434 2.077 ( 4.965 4.092 0.000) 6.434 2.090 ( 3.636 -2.740 0.000) 4.553 2.090 ( -3.636 2.740 0.000) 4.553 2.157 ( -1.481 -2.103 0.000) 2.572 2.157 ( 1.481 2.103 0.000) 2.572 2.258 ( 4.302 -3.503 0.000) 5.548 2.258 ( -4.302 3.503 0.000) 5.548 2.299 ( -1.446 0.124 0.000) 1.451 2.299 ( 1.446 -0.124 0.000) 1.451 2.399 ( -1.198 -2.365 0.000) 2.651 2.399 ( 1.198 2.365 0.000) 2.651 2.497 ( 1.990 -1.005 0.000) 2.229 2.497 ( -1.990 1.005 0.000) 2.229 2.506 ( -2.398 -4.132 0.000) 4.777 2.506 ( 2.398 4.132 0.000) 4.777 2.596 ( -1.896 0.828 0.000) 2.069 2.596 ( 1.896 -0.828 0.000) 2.069 2.611 ( 1.760 -1.498 0.000) 2.311 2.611 ( -1.760 1.498 0.000) 2.311 2.672 ( 2.121 -1.722 0.000) 2.732 2.672 ( -2.121 1.722 0.000) 2.732 2.710 ( -1.916 -5.193 0.000) 5.535 2.710 ( 1.916 5.193 0.000) 5.535 2.796 ( -0.213 -0.015 0.000) 0.214 2.796 ( 0.213 0.015 0.000) 0.214 2.948 ( -2.836 -2.239 0.000) 3.613 2.948 ( 2.836 2.239 0.000) 3.613 3.085 ( -1.995 -0.129 0.000) 1.999 3.085 ( 1.995 0.129 0.000) 1.999 3.117 ( 1.021 -4.378 0.000) 4.496 3.117 ( -1.021 4.378 0.000) 4.496 3.239 ( -5.516 -0.546 0.000) 5.543 3.239 ( 5.516 0.546 0.000) 5.543 3.340 ( -1.163 -0.754 0.000) 1.386 3.340 ( 1.163 0.754 0.000) 1.386 3.377 ( -0.311 -0.445 0.000) 0.543 3.377 ( 0.311 0.445 0.000) 0.543 3.444 ( -0.557 -1.459 0.000) 1.562 3.444 ( 0.557 1.459 0.000) 1.562 3.495 ( -1.611 -0.901 0.000) 1.846 3.495 ( 1.611 0.901 0.000) 1.846 3.603 ( 0.997 -1.628 0.000) 1.909 3.603 ( -0.997 1.628 0.000) 1.909 3.710 ( -4.609 0.271 0.000) 4.617 3.710 ( 4.609 -0.271 0.000) 4.617 3.813 ( 0.849 -4.717 0.000) 4.793 3.813 ( -0.849 4.717 0.000) 4.793 3.913 ( -1.958 -3.833 0.000) 4.304 3.913 ( 1.958 3.833 0.000) 4.304 3.992 ( -2.869 -2.371 0.000) 3.722 3.992 ( 2.869 2.371 0.000) 3.722 4.371 ( -1.197 -0.496 0.000) 1.296 4.371 ( 1.197 0.496 0.000) 1.296 4.512 ( -0.003 -0.436 0.000) 0.436 4.512 ( 0.003 0.436 0.000) 0.436 4.619 ( -0.735 -3.999 0.000) 4.066 4.619 ( 0.735 3.999 0.000) 4.066 4.761 ( 0.461 -3.294 0.000) 3.326 4.761 ( -0.461 3.294 0.000) 3.326 4.876 ( -0.461 -0.443 0.000) 0.639 4.876 ( 0.461 0.443 0.000) 0.639 5.014 ( 0.324 -0.280 0.000) 0.428 5.014 ( -0.324 0.280 0.000) 0.428 5.078 ( -3.339 -0.635 0.000) 3.399 5.078 ( 3.339 0.635 0.000) 3.399 5.142 ( -1.053 -0.016 0.000) 1.053 5.142 ( 1.053 0.016 0.000) 1.053 5.182 ( -1.230 -1.158 0.000) 1.690 5.182 ( 1.230 1.158 0.000) 1.690 5.213 ( -0.931 -3.431 0.000) 3.555 5.213 ( 0.931 3.431 0.000) 3.555 5.249 ( 0.868 -5.376 0.000) 5.446 5.249 ( -0.868 5.376 0.000) 5.446 5.587 ( -1.709 -0.817 0.000) 1.894 5.587 ( 1.709 0.817 0.000) 1.894 5.704 ( -1.281 0.052 0.000) 1.283 5.704 ( 1.281 -0.052 0.000) 1.283 5.801 ( -1.232 -1.262 0.000) 1.764 5.801 ( 1.232 1.262 0.000) 1.764 5.906 ( 0.187 -0.547 0.000) 0.578 5.906 ( -0.187 0.547 0.000) 0.578 6.028 ( -0.493 -5.340 0.000) 5.362 6.028 ( 0.493 5.340 0.000) 5.362 6.128 ( -1.866 -0.815 0.000) 2.036 6.128 ( 1.866 0.815 0.000) 2.036 6.185 ( -1.290 -1.428 0.000) 1.924 6.185 ( 1.290 1.428 0.000) 1.924 6.297 ( -0.455 -0.158 0.000) 0.482 6.297 ( 0.455 0.158 0.000) 0.482 6.389 ( -3.924 -0.406 0.000) 3.945 6.389 ( 3.924 0.406 0.000) 3.945 ======================= Grid point 10 (6/42) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 17.273 0.000 0.000) 17.273 0.291 ( 23.433 0.000 0.000) 23.433 0.440 ( 35.222 0.000 0.000) 35.222 0.857 ( 13.461 0.000 0.000) 13.461 0.916 ( 7.888 0.000 0.000) 7.888 1.411 ( -1.442 -0.000 0.000) 1.442 1.528 ( -5.005 -0.000 0.000) 5.005 1.530 ( -6.194 -0.000 0.000) 6.194 1.599 ( -1.019 -0.000 0.000) 1.019 1.759 ( -5.823 -0.000 0.000) 5.823 1.772 ( -2.833 -0.000 0.000) 2.833 1.875 ( -8.215 -0.000 0.000) 8.215 1.937 ( 0.469 0.000 0.000) 0.469 1.966 ( 0.695 0.000 0.000) 0.695 1.991 ( -4.570 -0.000 0.000) 4.570 1.997 ( 0.647 0.000 0.000) 0.647 1.999 ( 1.456 0.000 0.000) 1.456 2.079 ( -5.378 -0.000 0.000) 5.378 2.141 ( -0.387 -0.000 0.000) 0.387 2.167 ( -1.316 -0.000 0.000) 1.316 2.203 ( 0.505 0.000 0.000) 0.505 2.236 ( 4.492 0.000 0.000) 4.492 2.293 ( 5.057 0.000 0.000) 5.057 2.300 ( 7.523 0.000 0.000) 7.523 2.372 ( 0.271 0.000 0.000) 0.271 2.374 ( -3.941 -0.000 0.000) 3.941 2.383 ( 1.784 0.000 0.000) 1.784 2.407 ( -0.137 -0.000 0.000) 0.137 2.502 ( 0.196 0.000 0.000) 0.196 2.551 ( 4.166 0.000 0.000) 4.166 2.588 ( -1.032 -0.000 0.000) 1.032 2.614 ( -6.293 -0.000 0.000) 6.293 2.626 ( -0.125 -0.000 0.000) 0.125 2.720 ( 1.225 0.000 0.000) 1.225 2.740 ( -0.264 -0.000 0.000) 0.264 2.792 ( 6.069 0.000 0.000) 6.069 2.799 ( 1.069 0.000 0.000) 1.069 2.815 ( -2.526 -0.000 0.000) 2.526 2.891 ( -1.821 -0.000 0.000) 1.821 2.898 ( -1.899 -0.000 0.000) 1.899 2.906 ( 1.283 0.000 0.000) 1.283 2.953 ( 0.788 0.000 0.000) 0.788 2.969 ( 7.895 0.000 0.000) 7.895 3.048 ( -5.516 -0.000 0.000) 5.516 3.050 ( 1.098 0.000 0.000) 1.098 3.114 ( -1.565 -0.000 0.000) 1.565 3.160 ( -1.215 -0.000 0.000) 1.215 3.173 ( 4.289 0.000 0.000) 4.289 3.209 ( -2.057 -0.000 0.000) 2.057 3.229 ( -2.752 -0.000 0.000) 2.752 3.255 ( 3.722 0.000 0.000) 3.722 3.338 ( 4.687 0.000 0.000) 4.687 3.358 ( -5.268 -0.000 0.000) 5.268 3.370 ( -1.600 -0.000 0.000) 1.600 3.463 ( 1.189 0.000 0.000) 1.189 3.464 ( 0.196 0.000 0.000) 0.196 3.474 ( 2.090 0.000 0.000) 2.090 3.504 ( 1.339 0.000 0.000) 1.339 3.532 ( -1.696 -0.000 0.000) 1.696 3.546 ( 0.609 0.000 0.000) 0.609 3.617 ( -4.030 -0.000 0.000) 4.030 3.685 ( -2.936 -0.000 0.000) 2.936 3.731 ( -2.650 -0.000 0.000) 2.650 3.820 ( 5.060 0.000 0.000) 5.060 3.869 ( -3.672 -0.000 0.000) 3.672 3.899 ( -0.175 -0.000 0.000) 0.175 3.912 ( 0.631 0.000 0.000) 0.631 3.951 ( -0.542 -0.000 0.000) 0.542 3.976 ( -0.887 -0.000 0.000) 0.887 4.128 ( -1.478 -0.000 0.000) 1.478 4.288 ( 0.970 0.000 0.000) 0.970 4.327 ( 0.960 0.000 0.000) 0.960 4.400 ( -10.767 -0.000 0.000) 10.767 4.413 ( -10.397 -0.000 0.000) 10.397 4.565 ( 0.105 0.000 0.000) 0.105 4.579 ( 0.107 0.000 0.000) 0.107 4.775 ( 5.387 0.000 0.000) 5.387 4.820 ( 4.402 0.000 0.000) 4.402 4.939 ( 1.300 0.000 0.000) 1.300 4.961 ( -0.286 -0.000 0.000) 0.286 4.996 ( -1.179 -0.000 0.000) 1.179 5.009 ( -1.849 -0.000 0.000) 1.849 5.083 ( 1.557 0.000 0.000) 1.557 5.085 ( 1.678 0.000 0.000) 1.678 5.138 ( 7.259 0.000 0.000) 7.259 5.139 ( 1.126 0.000 0.000) 1.126 5.153 ( 1.266 0.000 0.000) 1.266 5.192 ( 5.552 0.000 0.000) 5.552 5.231 ( 10.185 0.000 0.000) 10.185 5.387 ( -1.443 -0.000 0.000) 1.443 5.407 ( -3.223 -0.000 0.000) 3.223 5.581 ( 2.677 0.000 0.000) 2.677 5.630 ( 5.045 0.000 0.000) 5.045 5.873 ( 2.282 0.000 0.000) 2.282 5.916 ( 0.109 0.000 0.000) 0.109 5.919 ( -0.409 -0.000 0.000) 0.409 5.935 ( -2.165 -0.000 0.000) 2.165 5.941 ( -2.631 -0.000 0.000) 2.631 6.115 ( -8.426 -0.000 0.000) 8.426 6.233 ( -3.927 -0.000 0.000) 3.927 6.269 ( -2.402 -0.000 0.000) 2.402 6.297 ( 5.756 0.000 0.000) 5.756 6.344 ( -2.347 -0.000 0.000) 2.347 6.392 ( -0.095 -0.000 0.000) 0.095 6.421 ( 3.209 0.000 0.000) 3.209 6.451 ( 0.450 0.000 0.000) 0.450 6.472 ( 1.727 0.000 0.000) 1.727 6.670 ( -0.623 -0.000 0.000) 0.623 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 13.548 -14.958 0.000) 20.182 0.536 ( 14.764 -13.967 0.000) 20.324 0.919 ( 23.928 -21.358 0.000) 32.074 0.955 ( 8.800 -5.449 0.000) 10.351 1.131 ( 12.932 -11.087 0.000) 17.034 1.449 ( -3.193 -5.949 0.000) 6.752 1.486 ( -4.595 1.339 0.000) 4.786 1.540 ( -6.534 -4.933 0.000) 8.187 1.588 ( -4.591 -0.888 0.000) 4.676 1.709 ( -6.752 1.600 0.000) 6.939 1.761 ( -2.924 -0.697 0.000) 3.006 1.812 ( -2.176 1.055 0.000) 2.418 1.864 ( -2.127 4.133 0.000) 4.649 1.889 ( -6.048 4.940 0.000) 7.810 1.980 ( 1.522 1.185 0.000) 1.929 1.981 ( -1.461 -0.242 0.000) 1.481 1.996 ( 0.498 2.784 0.000) 2.828 2.046 ( 1.854 4.132 0.000) 4.529 2.091 ( -1.899 -0.120 0.000) 1.903 2.124 ( 5.396 4.103 0.000) 6.779 2.212 ( -1.983 -4.424 0.000) 4.848 2.260 ( 5.115 0.707 0.000) 5.164 2.273 ( 1.238 1.466 0.000) 1.919 2.344 ( 4.461 0.990 0.000) 4.570 2.389 ( -1.871 -1.822 0.000) 2.611 2.399 ( 0.326 -4.179 0.000) 4.192 2.447 ( 1.950 -3.311 0.000) 3.842 2.450 ( 0.495 2.126 0.000) 2.183 2.549 ( -1.363 -8.456 0.000) 8.565 2.575 ( 3.017 0.361 0.000) 3.038 2.582 ( -8.056 -0.947 0.000) 8.112 2.634 ( -3.723 -2.466 0.000) 4.466 2.652 ( -2.212 -0.643 0.000) 2.303 2.687 ( 1.865 4.178 0.000) 4.576 2.706 ( 0.441 3.189 0.000) 3.220 2.786 ( -1.260 -0.707 0.000) 1.444 2.788 ( 0.960 2.697 0.000) 2.863 2.854 ( -2.225 3.253 0.000) 3.942 2.861 ( 1.802 0.864 0.000) 1.999 2.874 ( 1.883 3.597 0.000) 4.059 2.884 ( 2.489 -2.387 0.000) 3.449 2.929 ( 0.783 2.876 0.000) 2.981 2.947 ( -2.125 4.399 0.000) 4.885 3.007 ( 2.989 5.797 0.000) 6.522 3.060 ( 4.389 -0.756 0.000) 4.454 3.062 ( 2.421 7.180 0.000) 7.577 3.114 ( -2.130 -1.987 0.000) 2.913 3.116 ( 1.414 3.433 0.000) 3.713 3.208 ( 1.318 0.965 0.000) 1.634 3.229 ( -0.052 0.460 0.000) 0.463 3.284 ( 1.037 -0.908 0.000) 1.379 3.306 ( -4.937 1.496 0.000) 5.158 3.376 ( -2.956 -1.332 0.000) 3.242 3.379 ( 3.792 0.125 0.000) 3.794 3.433 ( 0.525 0.082 0.000) 0.531 3.480 ( -0.958 1.643 0.000) 1.902 3.507 ( 1.480 -1.364 0.000) 2.012 3.535 ( 0.850 -1.368 0.000) 1.610 3.560 ( -1.200 -4.516 0.000) 4.673 3.573 ( 1.476 -2.187 0.000) 2.639 3.584 ( -3.777 0.111 0.000) 3.779 3.648 ( -2.260 2.062 0.000) 3.059 3.736 ( -3.396 -1.848 0.000) 3.867 3.801 ( 2.455 3.464 0.000) 4.246 3.859 ( -4.856 -1.795 0.000) 5.178 3.902 ( -0.477 -0.661 0.000) 0.815 3.932 ( 0.894 -1.487 0.000) 1.735 4.028 ( -0.614 -8.034 0.000) 8.058 4.086 ( -1.210 -9.794 0.000) 9.868 4.105 ( -1.501 1.346 0.000) 2.017 4.315 ( -1.493 -1.415 0.000) 2.058 4.344 ( -7.171 -2.175 0.000) 7.493 4.346 ( -4.726 -0.752 0.000) 4.786 4.367 ( -2.854 -2.642 0.000) 3.889 4.596 ( -0.285 -2.931 0.000) 2.945 4.611 ( -0.316 -3.230 0.000) 3.246 4.818 ( 3.299 -1.361 0.000) 3.569 4.847 ( 3.680 -0.377 0.000) 3.699 4.920 ( 2.008 1.815 0.000) 2.707 4.930 ( 1.921 1.403 0.000) 2.379 5.017 ( -2.286 -1.292 0.000) 2.626 5.028 ( -1.609 -2.368 0.000) 2.863 5.103 ( 1.339 -0.435 0.000) 1.408 5.108 ( 1.051 -1.230 0.000) 1.618 5.156 ( 3.405 -0.611 0.000) 3.459 5.158 ( 2.864 0.169 0.000) 2.869 5.197 ( 7.029 -0.359 0.000) 7.038 5.239 ( 5.707 -0.120 0.000) 5.708 5.315 ( 11.635 -1.333 0.000) 11.711 5.385 ( 4.498 0.122 0.000) 4.499 5.437 ( -2.036 -5.765 0.000) 6.113 5.613 ( 5.562 2.309 0.000) 6.023 5.624 ( 4.169 -2.108 0.000) 4.672 5.833 ( 1.457 2.932 0.000) 3.274 5.872 ( -1.692 3.541 0.000) 3.925 5.885 ( 1.080 3.229 0.000) 3.404 5.922 ( -2.191 0.303 0.000) 2.212 5.944 ( -4.183 -2.427 0.000) 4.835 6.037 ( -9.227 2.510 0.000) 9.562 6.191 ( -4.751 1.375 0.000) 4.946 6.208 ( -2.786 4.062 0.000) 4.925 6.329 ( 4.900 0.175 0.000) 4.903 6.332 ( -4.717 1.561 0.000) 4.968 6.361 ( -1.002 3.047 0.000) 3.208 6.404 ( 3.112 3.031 0.000) 4.344 6.443 ( 1.472 1.908 0.000) 2.410 6.471 ( 2.576 1.424 0.000) 2.944 6.620 ( -0.836 4.692 0.000) 4.766 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 12.888 -17.562 0.000) 21.784 0.914 ( 8.603 -17.890 0.000) 19.851 1.167 ( 5.955 -11.591 0.000) 13.031 1.374 ( 5.130 -9.963 0.000) 11.206 1.389 ( 7.394 -9.203 0.000) 11.805 1.460 ( 3.533 -5.432 0.000) 6.480 1.583 ( 1.195 -7.404 0.000) 7.500 1.602 ( -2.354 -4.296 0.000) 4.899 1.623 ( -10.513 -10.293 0.000) 14.713 1.666 ( -5.504 -1.491 0.000) 5.703 1.738 ( -1.435 2.944 0.000) 3.275 1.776 ( -3.513 2.821 0.000) 4.506 1.797 ( -3.974 -0.219 0.000) 3.980 1.814 ( -2.078 -1.072 0.000) 2.338 1.918 ( 0.844 3.208 0.000) 3.317 1.943 ( -0.003 3.937 0.000) 3.937 1.991 ( -0.672 1.434 0.000) 1.583 2.021 ( 2.785 -2.133 0.000) 3.507 2.089 ( 4.285 2.967 0.000) 5.212 2.113 ( -1.722 -2.366 0.000) 2.926 2.235 ( 1.099 1.927 0.000) 2.219 2.283 ( 1.536 -1.548 0.000) 2.181 2.306 ( -1.101 4.718 0.000) 4.845 2.317 ( 1.985 -2.984 0.000) 3.584 2.369 ( -3.676 2.252 0.000) 4.311 2.388 ( 0.004 3.872 0.000) 3.872 2.469 ( -0.144 -3.729 0.000) 3.732 2.492 ( 1.737 1.953 0.000) 2.613 2.533 ( 0.306 3.382 0.000) 3.396 2.551 ( -7.378 -0.688 0.000) 7.410 2.582 ( -0.836 4.720 0.000) 4.793 2.613 ( -0.378 4.577 0.000) 4.592 2.640 ( -0.061 2.703 0.000) 2.704 2.644 ( -0.884 -1.319 0.000) 1.588 2.659 ( -1.685 0.464 0.000) 1.748 2.739 ( 0.080 1.182 0.000) 1.185 2.752 ( -1.977 6.224 0.000) 6.531 2.770 ( -1.582 4.953 0.000) 5.199 2.795 ( 4.679 7.101 0.000) 8.504 2.806 ( -3.693 4.229 0.000) 5.614 2.834 ( -3.769 1.125 0.000) 3.933 2.898 ( 1.898 2.076 0.000) 2.813 2.940 ( 5.310 -0.084 0.000) 5.311 2.965 ( 2.381 1.014 0.000) 2.588 2.984 ( 5.666 -0.579 0.000) 5.696 3.078 ( 5.448 2.491 0.000) 5.990 3.114 ( -1.184 1.633 0.000) 2.017 3.130 ( 0.458 -2.664 0.000) 2.703 3.219 ( 2.664 -0.804 0.000) 2.782 3.233 ( -4.895 -0.594 0.000) 4.931 3.261 ( -1.637 -1.351 0.000) 2.122 3.312 ( 1.328 -0.752 0.000) 1.526 3.390 ( -0.876 -1.362 0.000) 1.620 3.401 ( 2.303 1.252 0.000) 2.621 3.416 ( -0.829 0.972 0.000) 1.277 3.452 ( -0.378 -1.548 0.000) 1.593 3.505 ( -0.302 0.768 0.000) 0.825 3.558 ( -2.092 3.418 0.000) 4.007 3.584 ( 2.927 -0.758 0.000) 3.024 3.601 ( -1.355 -2.127 0.000) 2.523 3.626 ( 2.544 -2.989 0.000) 3.925 3.645 ( -1.903 -3.693 0.000) 4.154 3.742 ( -0.282 2.462 0.000) 2.478 3.766 ( -1.990 -2.571 0.000) 3.251 3.876 ( -5.107 -3.327 0.000) 6.095 3.909 ( 0.115 0.154 0.000) 0.192 3.965 ( 1.450 -0.997 0.000) 1.759 4.067 ( -1.215 1.667 0.000) 2.063 4.217 ( -1.074 -12.030 0.000) 12.078 4.283 ( -2.132 -9.819 0.000) 10.047 4.301 ( -7.508 -2.457 0.000) 7.900 4.343 ( -4.849 -4.924 0.000) 6.911 4.416 ( 2.282 -4.639 0.000) 5.170 4.443 ( 2.747 -4.490 0.000) 5.264 4.657 ( 0.121 -3.309 0.000) 3.311 4.685 ( -1.076 -4.851 0.000) 4.969 4.856 ( 1.869 -1.078 0.000) 2.158 4.869 ( 2.016 0.199 0.000) 2.026 4.930 ( 3.154 -1.534 0.000) 3.507 4.946 ( 2.361 -1.402 0.000) 2.746 5.022 ( -0.691 -0.329 0.000) 0.765 5.051 ( 0.110 -0.691 0.000) 0.699 5.110 ( -0.037 -0.015 0.000) 0.040 5.128 ( -0.444 -0.451 0.000) 0.632 5.172 ( 0.289 -0.097 0.000) 0.305 5.175 ( -0.354 -0.247 0.000) 0.432 5.241 ( 9.616 1.348 0.000) 9.710 5.263 ( 6.932 1.460 0.000) 7.084 5.414 ( 9.358 -1.641 0.000) 9.501 5.442 ( 5.848 -1.567 0.000) 6.054 5.521 ( -0.904 -2.578 0.000) 2.732 5.614 ( 5.352 2.286 0.000) 5.820 5.686 ( 3.446 -1.459 0.000) 3.742 5.763 ( -1.107 3.624 0.000) 3.789 5.808 ( -1.330 0.997 0.000) 1.662 5.846 ( 1.578 1.686 0.000) 2.309 5.898 ( -3.014 0.192 0.000) 3.020 5.916 ( -8.946 3.653 0.000) 9.663 5.953 ( -8.008 -1.326 0.000) 8.117 6.102 ( -1.503 4.539 0.000) 4.781 6.137 ( -5.143 0.710 0.000) 5.192 6.248 ( -3.225 4.137 0.000) 5.245 6.273 ( -2.243 5.091 0.000) 5.563 6.348 ( 4.127 0.846 0.000) 4.213 6.351 ( 1.320 4.085 0.000) 4.293 6.403 ( 2.577 3.539 0.000) 4.378 6.453 ( 2.963 2.227 0.000) 3.706 6.503 ( -1.474 6.558 0.000) 6.722 ======================= Grid point 13 (9/42) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 11.896 -15.411 0.000) 19.469 1.272 ( 6.086 -14.926 0.000) 16.119 1.411 ( 3.940 -9.508 0.000) 10.292 1.424 ( 0.477 -2.372 0.000) 2.419 1.570 ( 3.097 -7.093 0.000) 7.739 1.607 ( -5.982 -2.756 0.000) 6.586 1.629 ( -4.844 -0.100 0.000) 4.845 1.672 ( -0.181 -0.437 0.000) 0.473 1.693 ( -0.400 -1.513 0.000) 1.565 1.708 ( -7.792 -1.014 0.000) 7.858 1.734 ( -3.811 -0.628 0.000) 3.863 1.741 ( 3.560 -3.648 0.000) 5.097 1.822 ( -2.627 -6.191 0.000) 6.726 1.837 ( -0.554 -1.849 0.000) 1.930 1.891 ( 2.997 1.236 0.000) 3.242 1.902 ( -1.077 -1.846 0.000) 2.138 1.963 ( -6.073 -0.570 0.000) 6.100 2.072 ( 3.363 0.637 0.000) 3.423 2.111 ( 4.262 -3.555 0.000) 5.550 2.127 ( -1.295 2.991 0.000) 3.260 2.179 ( -2.320 3.560 0.000) 4.249 2.201 ( 2.120 1.268 0.000) 2.470 2.280 ( -3.656 3.748 0.000) 5.235 2.281 ( 0.631 4.364 0.000) 4.410 2.318 ( 2.216 0.018 0.000) 2.216 2.386 ( 2.795 7.717 0.000) 8.207 2.403 ( -0.762 -3.791 0.000) 3.867 2.447 ( -1.492 5.513 0.000) 5.712 2.483 ( 0.535 3.892 0.000) 3.929 2.539 ( 0.283 -0.410 0.000) 0.499 2.547 ( -1.532 4.005 0.000) 4.288 2.565 ( 0.558 -2.076 0.000) 2.150 2.595 ( 0.773 1.898 0.000) 2.049 2.605 ( -2.010 0.612 0.000) 2.101 2.620 ( 1.301 4.901 0.000) 5.071 2.643 ( -1.043 -0.021 0.000) 1.044 2.655 ( -1.260 4.914 0.000) 5.073 2.693 ( -0.311 2.121 0.000) 2.143 2.711 ( -2.495 3.873 0.000) 4.608 2.782 ( 0.013 -1.189 0.000) 1.189 2.799 ( -1.787 0.815 0.000) 1.964 2.848 ( 3.674 6.460 0.000) 7.432 2.926 ( 0.554 0.949 0.000) 1.099 3.012 ( 2.837 1.580 0.000) 3.248 3.047 ( 2.269 -3.531 0.000) 4.197 3.073 ( 2.815 0.530 0.000) 2.864 3.095 ( 2.664 -0.791 0.000) 2.779 3.171 ( 0.771 0.332 0.000) 0.839 3.190 ( -5.876 -0.248 0.000) 5.882 3.273 ( 3.277 -1.240 0.000) 3.503 3.293 ( -1.044 -0.762 0.000) 1.292 3.299 ( -2.714 -2.786 0.000) 3.890 3.375 ( -0.522 -0.267 0.000) 0.587 3.403 ( 0.452 0.805 0.000) 0.923 3.449 ( -2.140 0.097 0.000) 2.142 3.464 ( -0.362 0.178 0.000) 0.403 3.468 ( -1.122 2.002 0.000) 2.295 3.501 ( 0.678 -0.590 0.000) 0.899 3.601 ( 2.326 0.080 0.000) 2.328 3.636 ( 1.169 1.108 0.000) 1.611 3.677 ( -3.058 -1.032 0.000) 3.228 3.708 ( 3.951 -2.975 0.000) 4.945 3.733 ( 0.786 -3.598 0.000) 3.683 3.822 ( -1.961 -4.407 0.000) 4.824 3.884 ( 0.030 2.903 0.000) 2.904 3.913 ( -4.494 -3.660 0.000) 5.796 3.976 ( 1.894 1.342 0.000) 2.321 4.036 ( 0.567 1.234 0.000) 1.359 4.310 ( -5.400 -3.093 0.000) 6.223 4.338 ( -3.513 -2.720 0.000) 4.443 4.430 ( -1.375 -9.712 0.000) 9.809 4.481 ( 0.304 -5.067 0.000) 5.076 4.521 ( 3.427 -4.885 0.000) 5.968 4.584 ( 3.338 -8.286 0.000) 8.933 4.705 ( 0.134 -1.705 0.000) 1.710 4.756 ( -2.017 -3.065 0.000) 3.669 4.875 ( 1.847 0.290 0.000) 1.869 4.882 ( 1.418 -0.431 0.000) 1.482 4.994 ( -0.950 -3.645 0.000) 3.766 4.999 ( 1.024 -2.846 0.000) 3.025 5.024 ( 1.622 0.311 0.000) 1.651 5.057 ( 1.314 0.137 0.000) 1.321 5.116 ( 0.238 -1.407 0.000) 1.427 5.127 ( -1.561 -0.779 0.000) 1.744 5.164 ( -1.927 -0.139 0.000) 1.932 5.166 ( -2.076 0.356 0.000) 2.107 5.257 ( 8.421 2.898 0.000) 8.906 5.274 ( 6.905 2.037 0.000) 7.199 5.379 ( 0.640 9.221 0.000) 9.244 5.413 ( 0.747 8.517 0.000) 8.549 5.565 ( 2.891 -1.696 0.000) 3.352 5.617 ( 6.595 0.361 0.000) 6.605 5.709 ( -3.744 1.972 0.000) 4.231 5.720 ( -0.986 1.235 0.000) 1.580 5.765 ( -3.158 -1.078 0.000) 3.337 5.829 ( 0.605 1.246 0.000) 1.385 5.888 ( 1.831 -2.021 0.000) 2.727 5.905 ( -2.355 -0.383 0.000) 2.386 5.911 ( -3.334 -4.741 0.000) 5.795 6.061 ( -2.602 -0.085 0.000) 2.603 6.104 ( -4.666 0.008 0.000) 4.666 6.160 ( -0.426 3.585 0.000) 3.610 6.171 ( -3.257 2.735 0.000) 4.253 6.270 ( 0.810 5.185 0.000) 5.248 6.341 ( 2.837 2.463 0.000) 3.757 6.346 ( 1.622 3.745 0.000) 4.081 6.391 ( -2.438 3.433 0.000) 4.210 6.432 ( 2.796 1.716 0.000) 3.280 ======================= Grid point 14 (10/42) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -3.923 12.459 0.000) 13.062 1.431 ( -0.155 6.592 0.000) 6.594 1.479 ( 2.916 -2.810 0.000) 4.050 1.525 ( 4.149 4.849 0.000) 6.382 1.534 ( -1.254 -2.818 0.000) 3.085 1.608 ( 5.980 -5.417 0.000) 8.068 1.646 ( -3.722 1.821 0.000) 4.143 1.703 ( -3.411 -2.063 0.000) 3.987 1.724 ( 0.900 -3.460 0.000) 3.575 1.743 ( -1.109 -5.187 0.000) 5.304 1.768 ( -0.373 -0.924 0.000) 0.996 1.785 ( 0.720 0.564 0.000) 0.914 1.854 ( 0.576 2.440 0.000) 2.507 1.864 ( -0.338 -0.205 0.000) 0.396 1.906 ( 0.099 -5.946 0.000) 5.947 1.917 ( 3.001 2.635 0.000) 3.993 1.995 ( -6.605 -4.635 0.000) 8.069 2.038 ( -4.628 -1.348 0.000) 4.821 2.111 ( 1.208 3.754 0.000) 3.943 2.115 ( 0.469 -3.431 0.000) 3.463 2.146 ( -0.543 2.060 0.000) 2.131 2.185 ( 2.648 2.238 0.000) 3.467 2.232 ( -0.350 1.031 0.000) 1.089 2.292 ( 0.154 2.653 0.000) 2.657 2.314 ( 1.170 -5.048 0.000) 5.182 2.333 ( 5.693 -0.979 0.000) 5.777 2.403 ( 1.985 -1.481 0.000) 2.476 2.421 ( 1.682 2.044 0.000) 2.647 2.458 ( -3.103 0.968 0.000) 3.250 2.466 ( -2.283 -4.146 0.000) 4.733 2.529 ( 1.952 0.357 0.000) 1.984 2.542 ( 2.449 5.657 0.000) 6.165 2.570 ( -2.009 0.906 0.000) 2.204 2.587 ( -1.904 0.942 0.000) 2.124 2.611 ( 0.200 0.802 0.000) 0.826 2.630 ( 0.982 -2.235 0.000) 2.442 2.645 ( -1.213 -0.393 0.000) 1.275 2.666 ( -4.355 -3.152 0.000) 5.377 2.686 ( -0.372 -1.492 0.000) 1.538 2.726 ( 0.748 5.134 0.000) 5.188 2.803 ( 0.424 -0.408 0.000) 0.588 2.809 ( 1.824 -1.556 0.000) 2.398 2.913 ( -2.418 -0.273 0.000) 2.434 2.973 ( 1.112 3.495 0.000) 3.668 3.071 ( 0.100 2.015 0.000) 2.018 3.107 ( -0.775 3.667 0.000) 3.748 3.110 ( 1.848 -2.792 0.000) 3.348 3.135 ( 1.599 0.808 0.000) 1.791 3.179 ( -3.795 -2.148 0.000) 4.360 3.301 ( 3.347 -0.566 0.000) 3.395 3.336 ( 1.207 0.378 0.000) 1.265 3.355 ( 1.021 0.933 0.000) 1.383 3.369 ( -0.897 -3.263 0.000) 3.384 3.379 ( 0.318 -2.071 0.000) 2.095 3.432 ( -1.541 -2.030 0.000) 2.549 3.449 ( 0.251 1.621 0.000) 1.641 3.469 ( -2.337 -0.592 0.000) 2.411 3.508 ( 0.602 1.135 0.000) 1.284 3.595 ( -0.185 2.653 0.000) 2.659 3.617 ( 1.101 -0.634 0.000) 1.271 3.656 ( -3.512 0.798 0.000) 3.601 3.755 ( 2.208 1.522 0.000) 2.682 3.810 ( 0.466 3.616 0.000) 3.646 3.828 ( 1.374 -4.381 0.000) 4.591 3.891 ( -1.548 -3.668 0.000) 3.982 3.936 ( 1.591 3.716 0.000) 4.042 3.956 ( -2.637 -3.590 0.000) 4.454 4.021 ( 1.699 1.632 0.000) 2.356 4.338 ( -3.063 -2.592 0.000) 4.012 4.363 ( -1.485 -1.450 0.000) 2.076 4.525 ( 1.147 -1.338 0.000) 1.762 4.531 ( 2.210 -0.004 0.000) 2.210 4.631 ( 2.894 -3.186 0.000) 4.304 4.637 ( 1.821 4.829 0.000) 5.161 4.746 ( -2.260 3.005 0.000) 3.760 4.766 ( 0.407 -3.349 0.000) 3.373 4.874 ( 0.258 0.815 0.000) 0.855 4.880 ( 0.239 1.203 0.000) 1.227 5.017 ( -1.095 0.300 0.000) 1.135 5.017 ( 0.925 1.047 0.000) 1.398 5.039 ( -0.967 -1.938 0.000) 2.166 5.096 ( -5.072 1.231 0.000) 5.219 5.104 ( -3.112 4.751 0.000) 5.679 5.104 ( 0.971 0.042 0.000) 0.972 5.202 ( -0.174 -6.463 0.000) 6.465 5.210 ( 0.692 4.347 0.000) 4.401 5.232 ( 3.655 6.104 0.000) 7.114 5.236 ( 2.572 -5.792 0.000) 6.337 5.249 ( 2.361 3.690 0.000) 4.381 5.272 ( 3.240 0.771 0.000) 3.330 5.501 ( -8.744 3.849 0.000) 9.553 5.530 ( -7.226 5.771 0.000) 9.248 5.717 ( 1.031 -1.427 0.000) 1.760 5.735 ( 1.444 -1.986 0.000) 2.456 5.832 ( 5.035 -1.919 0.000) 5.388 5.856 ( 6.009 -1.122 0.000) 6.113 5.908 ( 0.620 0.816 0.000) 1.025 5.914 ( 1.451 -1.073 0.000) 1.805 6.010 ( -2.694 -6.914 0.000) 7.420 6.031 ( 0.353 2.370 0.000) 2.396 6.105 ( -1.493 -3.048 0.000) 3.394 6.126 ( -2.597 -0.339 0.000) 2.619 6.160 ( -2.401 -2.775 0.000) 3.670 6.209 ( 3.309 1.124 0.000) 3.495 6.300 ( 0.637 2.341 0.000) 2.426 6.305 ( -0.329 1.048 0.000) 1.098 6.339 ( -3.329 0.644 0.000) 3.391 6.428 ( 2.184 0.400 0.000) 2.221 ======================= Grid point 15 (11/42) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -3.308 18.218 0.000) 18.516 1.191 ( -0.796 16.919 0.000) 16.938 1.387 ( 1.023 11.517 0.000) 11.563 1.427 ( 0.186 3.143 0.000) 3.149 1.479 ( -2.615 11.118 0.000) 11.421 1.626 ( -0.979 -4.981 0.000) 5.076 1.628 ( -2.094 16.364 0.000) 16.498 1.690 ( -0.524 6.159 0.000) 6.181 1.702 ( -0.081 4.029 0.000) 4.030 1.742 ( 4.104 -1.761 0.000) 4.466 1.777 ( 0.077 -4.861 0.000) 4.861 1.806 ( -1.667 -2.899 0.000) 3.344 1.872 ( 0.763 -1.311 0.000) 1.517 1.874 ( 1.561 -0.380 0.000) 1.606 1.924 ( 3.819 -0.219 0.000) 3.826 1.935 ( 0.826 5.377 0.000) 5.440 1.968 ( -2.330 0.648 0.000) 2.419 2.030 ( 0.421 2.538 0.000) 2.572 2.053 ( 0.095 3.314 0.000) 3.315 2.148 ( -1.726 -3.875 0.000) 4.242 2.195 ( -3.608 -0.628 0.000) 3.662 2.199 ( 2.588 -2.027 0.000) 3.287 2.219 ( -0.613 -3.954 0.000) 4.001 2.322 ( 1.434 -3.359 0.000) 3.652 2.404 ( 4.757 -5.245 0.000) 7.081 2.421 ( 0.776 3.151 0.000) 3.246 2.437 ( -2.100 -0.499 0.000) 2.158 2.453 ( -1.440 -3.630 0.000) 3.905 2.466 ( 5.554 -5.649 0.000) 7.922 2.530 ( -1.274 -2.258 0.000) 2.593 2.539 ( 0.810 -7.765 0.000) 7.807 2.554 ( -1.499 -3.505 0.000) 3.812 2.558 ( -0.612 0.199 0.000) 0.644 2.597 ( 0.081 -5.683 0.000) 5.683 2.651 ( 1.569 -4.278 0.000) 4.556 2.663 ( -5.917 -0.915 0.000) 5.987 2.679 ( 0.265 0.488 0.000) 0.555 2.687 ( 0.415 -3.812 0.000) 3.834 2.687 ( 0.022 -2.777 0.000) 2.777 2.756 ( 0.091 -5.400 0.000) 5.401 2.820 ( 0.661 -0.944 0.000) 1.152 2.841 ( 0.926 -0.897 0.000) 1.289 2.908 ( -0.436 3.309 0.000) 3.337 2.914 ( -2.806 -1.855 0.000) 3.364 2.980 ( -1.095 4.699 0.000) 4.825 3.093 ( 1.288 4.089 0.000) 4.288 3.099 ( 0.718 -0.815 0.000) 1.087 3.131 ( -0.552 0.658 0.000) 0.859 3.229 ( -0.681 -2.433 0.000) 2.527 3.289 ( -0.850 2.594 0.000) 2.729 3.306 ( -0.024 1.611 0.000) 1.611 3.351 ( 4.873 -0.499 0.000) 4.899 3.400 ( 1.721 3.201 0.000) 3.634 3.411 ( -0.248 0.422 0.000) 0.489 3.437 ( -2.184 5.282 0.000) 5.715 3.463 ( -2.485 -0.914 0.000) 2.648 3.484 ( 0.839 -2.972 0.000) 3.088 3.492 ( 0.380 -6.257 0.000) 6.269 3.549 ( -0.766 1.571 0.000) 1.748 3.612 ( -2.080 1.967 0.000) 2.863 3.640 ( 1.186 -1.205 0.000) 1.690 3.694 ( -1.049 2.253 0.000) 2.486 3.775 ( 1.655 2.989 0.000) 3.416 3.869 ( 0.991 4.183 0.000) 4.299 3.898 ( 1.157 -2.249 0.000) 2.529 3.927 ( -1.745 -1.439 0.000) 2.262 3.990 ( 1.117 2.601 0.000) 2.831 4.018 ( -0.382 -3.787 0.000) 3.806 4.362 ( -0.862 -1.063 0.000) 1.368 4.366 ( -0.447 0.614 0.000) 0.759 4.484 ( 0.691 11.731 0.000) 11.751 4.519 ( 2.406 2.640 0.000) 3.572 4.521 ( 1.691 2.291 0.000) 2.848 4.559 ( 0.406 11.977 0.000) 11.984 4.703 ( 0.732 0.109 0.000) 0.740 4.780 ( 0.644 1.975 0.000) 2.077 4.845 ( -0.314 1.688 0.000) 1.717 4.851 ( -0.350 1.228 0.000) 1.277 4.932 ( -2.681 6.877 0.000) 7.382 4.935 ( -3.114 6.111 0.000) 6.859 5.040 ( 1.571 -0.228 0.000) 1.588 5.042 ( 1.328 -0.472 0.000) 1.410 5.070 ( -3.139 -1.800 0.000) 3.619 5.107 ( -2.906 0.373 0.000) 2.930 5.187 ( 0.298 -0.166 0.000) 0.341 5.198 ( 1.494 2.226 0.000) 2.681 5.210 ( 2.361 -0.085 0.000) 2.363 5.231 ( 1.786 2.999 0.000) 3.490 5.306 ( -4.473 0.647 0.000) 4.520 5.346 ( -3.733 2.118 0.000) 4.292 5.465 ( -1.397 -7.993 0.000) 8.114 5.465 ( -1.007 -5.526 0.000) 5.617 5.716 ( -0.195 2.535 0.000) 2.542 5.775 ( 1.423 -1.078 0.000) 1.785 5.803 ( -1.144 2.050 0.000) 2.348 5.830 ( -0.207 2.903 0.000) 2.910 5.937 ( 1.151 0.174 0.000) 1.164 6.028 ( 7.728 -1.210 0.000) 7.822 6.050 ( 6.746 -7.224 0.000) 9.884 6.111 ( 0.765 2.438 0.000) 2.555 6.121 ( -4.399 -6.864 0.000) 8.153 6.128 ( -4.981 -2.729 0.000) 5.680 6.240 ( -0.805 -5.781 0.000) 5.836 6.262 ( 4.367 -2.610 0.000) 5.088 6.289 ( -0.219 0.887 0.000) 0.913 6.303 ( -0.675 -3.026 0.000) 3.100 6.333 ( -4.454 -2.867 0.000) 5.297 6.450 ( 1.022 -2.065 0.000) 2.304 ======================= Grid point 16 (12/42) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.000 19.391 0.000) 19.391 0.834 ( -0.000 20.878 0.000) 20.878 1.140 ( -0.000 14.778 0.000) 14.778 1.175 ( -0.000 28.006 0.000) 28.006 1.219 ( -0.000 14.323 0.000) 14.323 1.456 ( 0.000 -4.528 0.000) 4.528 1.554 ( -0.000 6.456 0.000) 6.456 1.633 ( -0.000 3.083 0.000) 3.083 1.742 ( 0.000 -5.251 0.000) 5.251 1.752 ( -0.000 0.210 0.000) 0.210 1.773 ( -0.000 8.280 0.000) 8.280 1.829 ( -0.000 0.566 0.000) 0.566 1.879 ( 0.000 -3.663 0.000) 3.663 1.901 ( 0.000 -2.877 0.000) 2.877 1.903 ( 0.000 -2.602 0.000) 2.602 1.929 ( -0.000 0.662 0.000) 0.662 1.976 ( 0.000 -1.572 0.000) 1.572 2.003 ( -0.000 0.936 0.000) 0.936 2.007 ( -0.000 0.949 0.000) 0.949 2.176 ( -0.000 0.436 0.000) 0.436 2.193 ( -0.000 2.484 0.000) 2.484 2.215 ( 0.000 -2.461 0.000) 2.461 2.268 ( 0.000 -0.920 0.000) 0.920 2.337 ( -0.000 4.179 0.000) 4.179 2.398 ( 0.000 -2.841 0.000) 2.841 2.448 ( -0.000 1.270 0.000) 1.270 2.452 ( -0.000 0.190 0.000) 0.190 2.490 ( -0.000 1.883 0.000) 1.883 2.575 ( 0.000 -3.599 0.000) 3.599 2.579 ( 0.000 -1.016 0.000) 1.016 2.612 ( 0.000 -6.476 0.000) 6.476 2.629 ( 0.000 -4.142 0.000) 4.142 2.652 ( 0.000 -0.812 0.000) 0.812 2.675 ( -0.000 1.930 0.000) 1.930 2.676 ( 0.000 -6.973 0.000) 6.973 2.728 ( 0.000 -6.228 0.000) 6.228 2.744 ( 0.000 -2.736 0.000) 2.736 2.768 ( 0.000 -5.636 0.000) 5.636 2.793 ( 0.000 -6.135 0.000) 6.135 2.851 ( 0.000 -5.222 0.000) 5.222 2.870 ( 0.000 -0.516 0.000) 0.516 2.872 ( 0.000 -0.450 0.000) 0.450 2.873 ( 0.000 -6.670 0.000) 6.670 2.916 ( 0.000 -0.108 0.000) 0.108 2.932 ( -0.000 1.130 0.000) 1.130 3.016 ( -0.000 2.373 0.000) 2.373 3.126 ( 0.000 -1.577 0.000) 1.577 3.136 ( -0.000 9.590 0.000) 9.590 3.139 ( 0.000 -2.272 0.000) 2.272 3.230 ( -0.000 2.241 0.000) 2.241 3.295 ( 0.000 -1.212 0.000) 1.212 3.350 ( -0.000 3.294 0.000) 3.294 3.375 ( -0.000 1.365 0.000) 1.365 3.395 ( 0.000 -0.962 0.000) 0.962 3.433 ( 0.000 -4.551 0.000) 4.551 3.472 ( 0.000 -0.269 0.000) 0.269 3.479 ( -0.000 2.225 0.000) 2.225 3.561 ( 0.000 -1.053 0.000) 1.053 3.565 ( -0.000 2.025 0.000) 2.025 3.584 ( 0.000 -2.852 0.000) 2.852 3.666 ( -0.000 1.332 0.000) 1.332 3.681 ( 0.000 -2.191 0.000) 2.191 3.712 ( -0.000 2.823 0.000) 2.823 3.805 ( -0.000 2.737 0.000) 2.737 3.923 ( 0.000 -0.011 0.000) 0.011 3.932 ( -0.000 0.058 0.000) 0.058 3.945 ( -0.000 2.422 0.000) 2.422 4.079 ( 0.000 -2.529 0.000) 2.529 4.246 ( -0.000 12.742 0.000) 12.742 4.313 ( -0.000 12.969 0.000) 12.969 4.339 ( -0.000 2.040 0.000) 2.040 4.362 ( -0.000 0.823 0.000) 0.823 4.482 ( -0.000 1.920 0.000) 1.920 4.483 ( -0.000 1.926 0.000) 1.926 4.684 ( -0.000 2.775 0.000) 2.775 4.709 ( -0.000 5.036 0.000) 5.036 4.818 ( -0.000 3.912 0.000) 3.912 4.818 ( -0.000 4.725 0.000) 4.725 4.844 ( 0.000 -0.988 0.000) 0.988 4.847 ( 0.000 -1.644 0.000) 1.644 5.060 ( 0.000 -0.511 0.000) 0.511 5.064 ( 0.000 -0.417 0.000) 0.417 5.078 ( 0.000 -0.818 0.000) 0.818 5.091 ( 0.000 -0.118 0.000) 0.118 5.151 ( -0.000 2.823 0.000) 2.823 5.170 ( -0.000 3.028 0.000) 3.028 5.204 ( 0.000 -0.232 0.000) 0.232 5.225 ( -0.000 3.830 0.000) 3.830 5.228 ( -0.000 0.046 0.000) 0.046 5.259 ( -0.000 4.330 0.000) 4.330 5.577 ( 0.000 -3.137 0.000) 3.137 5.589 ( 0.000 -3.221 0.000) 3.221 5.612 ( -0.000 7.782 0.000) 7.782 5.792 ( 0.000 -3.085 0.000) 3.085 5.807 ( 0.000 -0.642 0.000) 0.642 5.814 ( 0.000 -2.107 0.000) 2.107 5.939 ( 0.000 -0.299 0.000) 0.299 6.043 ( -0.000 3.986 0.000) 3.986 6.105 ( 0.000 -3.447 0.000) 3.447 6.172 ( 0.000 -3.247 0.000) 3.247 6.192 ( 0.000 -4.863 0.000) 4.863 6.237 ( 0.000 -7.289 0.000) 7.289 6.273 ( -0.000 0.568 0.000) 0.568 6.324 ( 0.000 -2.666 0.000) 2.666 6.340 ( 0.000 -5.109 0.000) 5.109 6.361 ( 0.000 -2.693 0.000) 2.693 6.386 ( 0.000 -3.662 0.000) 3.662 6.527 ( 0.000 -5.640 0.000) 5.640 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 18.198 0.000 0.000) 18.198 0.574 ( 22.348 0.000 0.000) 22.348 0.860 ( 32.559 0.000 0.000) 32.559 1.043 ( 11.630 0.000 0.000) 11.630 1.056 ( 17.233 0.000 0.000) 17.233 1.331 ( -11.707 -0.000 0.000) 11.707 1.463 ( -5.353 -0.000 0.000) 5.353 1.483 ( -0.611 -0.000 0.000) 0.611 1.531 ( -9.961 -0.000 0.000) 9.961 1.680 ( -6.775 -0.000 0.000) 6.775 1.727 ( -4.267 -0.000 0.000) 4.267 1.801 ( -2.602 -0.000 0.000) 2.602 1.894 ( -10.173 -0.000 0.000) 10.173 1.949 ( 1.527 0.000 0.000) 1.527 1.973 ( 0.383 0.000 0.000) 0.383 2.008 ( 1.037 0.000 0.000) 1.037 2.019 ( 1.635 0.000 0.000) 1.635 2.043 ( -1.277 -0.000 0.000) 1.277 2.137 ( -0.138 -0.000 0.000) 0.138 2.149 ( -1.753 -0.000 0.000) 1.753 2.194 ( -3.524 -0.000 0.000) 3.524 2.276 ( 0.914 0.000 0.000) 0.914 2.299 ( -7.134 -0.000 0.000) 7.134 2.340 ( 2.304 0.000 0.000) 2.304 2.366 ( 1.995 0.000 0.000) 1.995 2.396 ( 4.171 0.000 0.000) 4.171 2.415 ( 3.295 0.000 0.000) 3.295 2.423 ( 2.797 0.000 0.000) 2.797 2.501 ( -0.477 -0.000 0.000) 0.477 2.535 ( -5.184 -0.000 0.000) 5.184 2.583 ( 0.446 0.000 0.000) 0.446 2.616 ( 5.924 0.000 0.000) 5.924 2.617 ( -1.580 -0.000 0.000) 1.580 2.738 ( 1.547 0.000 0.000) 1.547 2.743 ( 0.935 0.000 0.000) 0.935 2.804 ( 0.268 0.000 0.000) 0.268 2.817 ( 1.333 0.000 0.000) 1.333 2.872 ( -1.496 -0.000 0.000) 1.496 2.873 ( 5.815 0.000 0.000) 5.815 2.874 ( -0.917 -0.000 0.000) 0.917 2.929 ( 2.256 0.000 0.000) 2.256 2.948 ( -1.870 -0.000 0.000) 1.870 2.981 ( -5.031 -0.000 0.000) 5.031 3.065 ( 7.088 0.000 0.000) 7.088 3.067 ( 1.406 0.000 0.000) 1.406 3.092 ( -1.447 -0.000 0.000) 1.447 3.167 ( 2.955 0.000 0.000) 2.955 3.175 ( -3.262 -0.000 0.000) 3.262 3.205 ( -1.200 -0.000 0.000) 1.200 3.218 ( 3.010 0.000 0.000) 3.010 3.283 ( -6.698 -0.000 0.000) 6.698 3.305 ( 4.148 0.000 0.000) 4.148 3.352 ( -1.145 -0.000 0.000) 1.145 3.386 ( 2.395 0.000 0.000) 2.395 3.464 ( -0.208 -0.000 0.000) 0.208 3.469 ( 0.004 0.000 0.000) 0.004 3.505 ( -1.471 0.000 0.000) 1.471 3.505 ( 1.485 0.000 0.000) 1.485 3.523 ( 1.453 0.000 0.000) 1.453 3.558 ( 1.154 0.000 0.000) 1.154 3.562 ( -3.490 -0.000 0.000) 3.490 3.664 ( -1.184 -0.000 0.000) 1.184 3.683 ( -5.146 -0.000 0.000) 5.146 3.810 ( -5.481 -0.000 0.000) 5.481 3.867 ( 2.345 0.000 0.000) 2.345 3.894 ( -0.530 -0.000 0.000) 0.530 3.924 ( 1.371 0.000 0.000) 1.371 3.942 ( -0.889 -0.000 0.000) 0.889 3.962 ( -1.281 -0.000 0.000) 1.281 4.111 ( -1.576 -0.000 0.000) 1.576 4.261 ( -10.355 -0.000 0.000) 10.355 4.285 ( -9.371 -0.000 0.000) 9.371 4.303 ( 1.244 0.000 0.000) 1.244 4.342 ( 1.294 0.000 0.000) 1.294 4.567 ( 0.175 0.000 0.000) 0.175 4.581 ( 0.294 0.000 0.000) 0.294 4.824 ( 2.673 0.000 0.000) 2.673 4.864 ( 2.393 0.000 0.000) 2.393 4.948 ( 0.170 0.000 0.000) 0.170 4.956 ( -0.384 -0.000 0.000) 0.384 4.979 ( -1.451 -0.000 0.000) 1.451 4.983 ( -2.134 -0.000 0.000) 2.134 5.106 ( 1.891 0.000 0.000) 1.891 5.112 ( 2.629 0.000 0.000) 2.629 5.158 ( 1.939 0.000 0.000) 1.939 5.170 ( 1.238 0.000 0.000) 1.238 5.260 ( 11.781 0.000 0.000) 11.781 5.295 ( 10.629 0.000 0.000) 10.629 5.363 ( -2.269 -0.000 0.000) 2.269 5.364 ( -3.510 -0.000 0.000) 3.510 5.388 ( 14.166 0.000 0.000) 14.166 5.629 ( 5.070 0.000 0.000) 5.070 5.705 ( 6.694 0.000 0.000) 6.694 5.886 ( -5.491 -0.000 0.000) 5.491 5.893 ( -4.600 -0.000 0.000) 4.600 5.908 ( -1.651 -0.000 0.000) 1.651 5.911 ( 2.952 0.000 0.000) 2.952 5.915 ( -0.383 -0.000 0.000) 0.383 6.004 ( -9.426 -0.000 0.000) 9.426 6.175 ( -5.041 -0.000 0.000) 5.041 6.244 ( -1.354 -0.000 0.000) 1.354 6.305 ( -3.771 -0.000 0.000) 3.771 6.358 ( 4.151 0.000 0.000) 4.151 6.387 ( -0.708 -0.000 0.000) 0.708 6.457 ( 0.497 0.000 0.000) 0.497 6.460 ( 2.932 0.000 0.000) 2.932 6.498 ( 2.274 0.000 0.000) 2.274 6.661 ( -0.670 -0.000 0.000) 0.670 ======================= Grid point 20 (14/42) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 16.675 -12.687 0.000) 20.953 0.753 ( 19.214 -6.974 0.000) 20.441 1.088 ( 11.283 -2.351 0.000) 11.525 1.200 ( 18.526 -12.285 0.000) 22.229 1.285 ( 10.846 -7.922 0.000) 13.430 1.333 ( -12.429 -8.940 0.000) 15.310 1.436 ( -2.942 -0.574 0.000) 2.998 1.492 ( -8.399 -3.703 0.000) 9.179 1.512 ( -0.267 -3.079 0.000) 3.091 1.629 ( -5.810 0.816 0.000) 5.867 1.719 ( -3.779 -1.786 0.000) 4.180 1.793 ( -8.597 3.066 0.000) 9.127 1.794 ( -0.541 -0.127 0.000) 0.556 1.868 ( 2.141 6.976 0.000) 7.298 1.966 ( -0.781 0.933 0.000) 1.217 1.986 ( -1.432 4.145 0.000) 4.385 2.006 ( 1.592 -0.779 0.000) 1.773 2.050 ( -0.586 -0.657 0.000) 0.881 2.098 ( 1.908 3.180 0.000) 3.709 2.146 ( -3.038 0.545 0.000) 3.086 2.190 ( -1.413 -4.351 0.000) 4.575 2.266 ( -1.315 -0.303 0.000) 1.349 2.312 ( 2.574 -1.738 0.000) 3.106 2.366 ( -0.211 1.557 0.000) 1.571 2.386 ( 1.004 1.782 0.000) 2.045 2.388 ( -1.098 -2.939 0.000) 3.138 2.458 ( 0.478 3.027 0.000) 3.064 2.479 ( 3.062 -2.312 0.000) 3.836 2.493 ( -5.352 0.135 0.000) 5.353 2.543 ( 0.324 -7.945 0.000) 7.951 2.604 ( -1.226 -0.872 0.000) 1.505 2.616 ( -2.109 -1.022 0.000) 2.344 2.627 ( 3.905 3.184 0.000) 5.038 2.708 ( 1.439 4.089 0.000) 4.335 2.715 ( 1.164 3.295 0.000) 3.494 2.783 ( 0.614 1.337 0.000) 1.472 2.793 ( -0.615 3.329 0.000) 3.385 2.827 ( -1.848 3.013 0.000) 3.535 2.858 ( -2.709 3.656 0.000) 4.551 2.881 ( -2.358 2.761 0.000) 3.631 2.906 ( 3.076 0.838 0.000) 3.188 2.926 ( -0.823 1.479 0.000) 1.693 2.962 ( 4.351 0.043 0.000) 4.351 3.061 ( 5.372 3.411 0.000) 6.363 3.077 ( -0.361 6.128 0.000) 6.139 3.093 ( -0.613 -0.886 0.000) 1.077 3.119 ( 2.700 0.627 0.000) 2.772 3.135 ( 3.134 0.043 0.000) 3.134 3.215 ( -2.053 1.173 0.000) 2.365 3.235 ( 2.816 -0.568 0.000) 2.873 3.238 ( -6.004 0.423 0.000) 6.018 3.310 ( 2.980 0.861 0.000) 3.102 3.356 ( -0.171 -1.613 0.000) 1.622 3.418 ( 1.639 -0.712 0.000) 1.787 3.437 ( 0.173 0.522 0.000) 0.550 3.463 ( -1.366 2.128 0.000) 2.529 3.510 ( -0.316 -0.439 0.000) 0.541 3.523 ( -2.296 -1.369 0.000) 2.673 3.556 ( 1.755 -3.402 0.000) 3.828 3.577 ( 1.116 -2.483 0.000) 2.722 3.590 ( 1.214 -2.054 0.000) 2.386 3.623 ( -2.024 2.302 0.000) 3.065 3.686 ( -4.660 -2.699 0.000) 5.385 3.792 ( -5.399 -1.741 0.000) 5.672 3.816 ( 0.052 3.904 0.000) 3.904 3.899 ( 0.065 -0.953 0.000) 0.956 3.945 ( 1.222 -1.497 0.000) 1.932 4.014 ( -1.351 -6.969 0.000) 7.099 4.075 ( -0.779 -9.873 0.000) 9.904 4.088 ( -2.111 0.349 0.000) 2.140 4.218 ( -7.082 -1.284 0.000) 7.198 4.251 ( -6.593 -1.881 0.000) 6.856 4.349 ( 1.742 -3.773 0.000) 4.156 4.382 ( 1.679 -3.316 0.000) 3.717 4.596 ( 0.171 -2.837 0.000) 2.842 4.608 ( -0.130 -2.680 0.000) 2.683 4.846 ( 1.559 -0.906 0.000) 1.803 4.877 ( 1.391 -0.220 0.000) 1.408 4.939 ( 1.004 0.434 0.000) 1.094 4.946 ( 0.892 0.038 0.000) 0.893 4.992 ( -1.715 -1.661 0.000) 2.387 5.006 ( -1.747 -2.676 0.000) 3.196 5.124 ( 1.205 -0.525 0.000) 1.314 5.126 ( 2.177 0.507 0.000) 2.235 5.174 ( 0.979 -0.024 0.000) 0.979 5.175 ( 0.340 0.182 0.000) 0.386 5.327 ( 10.668 0.473 0.000) 10.678 5.341 ( 8.441 0.898 0.000) 8.489 5.394 ( -0.137 -4.370 0.000) 4.372 5.406 ( 1.368 -3.936 0.000) 4.167 5.481 ( 11.602 -1.007 0.000) 11.645 5.685 ( 5.542 -1.863 0.000) 5.846 5.714 ( 9.052 3.217 0.000) 9.607 5.832 ( -4.907 2.539 0.000) 5.525 5.833 ( -2.962 3.049 0.000) 4.251 5.880 ( -3.277 0.787 0.000) 3.370 5.892 ( -2.795 0.567 0.000) 2.852 5.904 ( 0.585 1.931 0.000) 2.018 5.920 ( -9.525 2.561 0.000) 9.863 6.127 ( -5.062 1.585 0.000) 5.304 6.186 ( -0.942 4.646 0.000) 4.741 6.273 ( -4.655 1.576 0.000) 4.914 6.348 ( -0.969 3.559 0.000) 3.689 6.380 ( 3.242 0.174 0.000) 3.247 6.429 ( 1.186 2.974 0.000) 3.202 6.464 ( 1.848 1.555 0.000) 2.415 6.501 ( 2.111 1.150 0.000) 2.404 6.611 ( -0.636 4.864 0.000) 4.906 ======================= Grid point 21 (15/42) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 14.960 -16.136 0.000) 22.004 1.049 ( 12.874 -13.172 0.000) 18.418 1.260 ( 7.643 -9.019 0.000) 11.822 1.365 ( -6.288 -6.145 0.000) 8.792 1.428 ( -4.444 -9.092 0.000) 10.120 1.438 ( -4.913 -2.384 0.000) 5.461 1.501 ( -4.920 -10.328 0.000) 11.440 1.582 ( -2.565 -5.039 0.000) 5.654 1.601 ( -4.065 -1.331 0.000) 4.277 1.667 ( 9.559 -8.476 0.000) 12.776 1.710 ( -1.757 -0.074 0.000) 1.758 1.737 ( -2.326 5.152 0.000) 5.652 1.762 ( -1.691 -2.994 0.000) 3.439 1.815 ( 0.669 0.151 0.000) 0.686 1.927 ( 0.936 1.487 0.000) 1.757 1.930 ( -1.415 2.022 0.000) 2.468 1.990 ( 0.265 6.470 0.000) 6.476 2.057 ( 3.131 -3.882 0.000) 4.987 2.108 ( 0.387 -2.470 0.000) 2.500 2.130 ( 1.813 1.402 0.000) 2.292 2.235 ( -0.864 1.166 0.000) 1.451 2.275 ( -1.314 -4.161 0.000) 4.364 2.282 ( -1.972 6.926 0.000) 7.201 2.340 ( -1.239 2.940 0.000) 3.190 2.361 ( 2.875 1.622 0.000) 3.301 2.388 ( 0.142 3.109 0.000) 3.112 2.434 ( -4.859 -4.650 0.000) 6.725 2.493 ( -1.816 -3.098 0.000) 3.591 2.513 ( 1.373 0.597 0.000) 1.497 2.559 ( 3.576 5.378 0.000) 6.458 2.572 ( -0.400 3.236 0.000) 3.261 2.599 ( -1.737 2.847 0.000) 3.335 2.634 ( -1.332 3.356 0.000) 3.611 2.636 ( -0.762 4.599 0.000) 4.661 2.650 ( 0.594 -1.522 0.000) 1.634 2.728 ( -1.643 4.089 0.000) 4.407 2.739 ( -0.128 4.640 0.000) 4.642 2.756 ( -0.643 3.761 0.000) 3.816 2.761 ( -2.909 3.310 0.000) 4.407 2.785 ( -3.694 1.354 0.000) 3.935 2.850 ( 3.561 7.651 0.000) 8.439 2.918 ( 1.161 -0.532 0.000) 1.277 2.989 ( 2.331 3.391 0.000) 4.115 3.013 ( 5.239 -2.194 0.000) 5.680 3.054 ( 4.846 1.525 0.000) 5.080 3.092 ( -2.462 0.313 0.000) 2.482 3.122 ( 0.428 -1.814 0.000) 1.863 3.155 ( 4.293 1.750 0.000) 4.636 3.181 ( -2.883 1.590 0.000) 3.292 3.222 ( -4.285 -2.704 0.000) 5.066 3.249 ( 2.025 -0.592 0.000) 2.109 3.319 ( -0.047 1.188 0.000) 1.189 3.389 ( -2.640 1.274 0.000) 2.931 3.397 ( 1.238 -1.760 0.000) 2.152 3.440 ( 3.228 1.150 0.000) 3.427 3.445 ( -0.617 -1.242 0.000) 1.387 3.502 ( -0.107 0.432 0.000) 0.445 3.526 ( -3.040 3.679 0.000) 4.772 3.609 ( 2.149 -4.721 0.000) 5.187 3.613 ( 1.679 -0.536 0.000) 1.763 3.632 ( 0.129 -1.968 0.000) 1.972 3.653 ( 1.601 -4.455 0.000) 4.734 3.717 ( -3.193 -2.080 0.000) 3.811 3.754 ( -0.382 1.227 0.000) 1.285 3.810 ( -5.013 -3.681 0.000) 6.219 3.914 ( 0.556 0.140 0.000) 0.573 3.984 ( 1.753 -1.405 0.000) 2.246 4.044 ( -2.486 0.153 0.000) 2.491 4.203 ( -2.179 -9.217 0.000) 9.471 4.226 ( -2.965 -5.065 0.000) 5.869 4.242 ( -3.451 -5.801 0.000) 6.750 4.311 ( -0.783 -9.819 0.000) 9.850 4.449 ( 2.434 -5.262 0.000) 5.798 4.479 ( 2.513 -5.563 0.000) 6.105 4.659 ( 0.134 -3.343 0.000) 3.346 4.670 ( -1.218 -4.070 0.000) 4.248 4.875 ( 1.159 -1.153 0.000) 1.635 4.889 ( 1.172 -0.208 0.000) 1.190 4.952 ( 0.609 -1.072 0.000) 1.233 4.966 ( 1.202 -1.416 0.000) 1.857 5.019 ( 0.134 -1.782 0.000) 1.787 5.043 ( -1.169 -2.071 0.000) 2.378 5.119 ( 1.378 1.115 0.000) 1.773 5.129 ( 0.685 0.733 0.000) 1.004 5.161 ( -1.490 0.837 0.000) 1.709 5.163 ( -1.218 0.825 0.000) 1.471 5.368 ( 8.894 1.992 0.000) 9.114 5.370 ( 8.957 2.164 0.000) 9.214 5.474 ( 1.338 -0.616 0.000) 1.473 5.482 ( 2.638 -2.364 0.000) 3.542 5.560 ( 5.332 -1.083 0.000) 5.441 5.700 ( 5.489 3.796 0.000) 6.674 5.723 ( 1.873 0.284 0.000) 1.894 5.749 ( -0.711 4.325 0.000) 4.383 5.759 ( -5.482 2.698 0.000) 6.110 5.832 ( -4.439 -0.670 0.000) 4.489 5.854 ( -5.773 1.488 0.000) 5.962 5.861 ( -0.128 -0.567 0.000) 0.582 5.872 ( -0.800 -0.537 0.000) 0.963 6.070 ( -5.257 0.692 0.000) 5.302 6.090 ( -0.499 4.180 0.000) 4.210 6.203 ( -3.593 2.560 0.000) 4.412 6.250 ( -1.308 5.890 0.000) 6.033 6.363 ( 0.677 4.638 0.000) 4.687 6.389 ( 2.287 0.882 0.000) 2.451 6.431 ( 1.684 3.112 0.000) 3.539 6.482 ( 1.664 2.017 0.000) 2.614 6.487 ( -0.961 7.353 0.000) 7.416 ======================= Grid point 22 (16/42) ======================= q-point: ( 0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 6.507 -12.205 0.000) 13.831 1.404 ( 9.367 -11.327 0.000) 14.699 1.433 ( 0.721 -2.370 0.000) 2.477 1.468 ( 4.270 -8.904 0.000) 9.875 1.515 ( -7.162 -9.663 0.000) 12.027 1.584 ( -1.854 -8.853 0.000) 9.045 1.595 ( -0.851 6.393 0.000) 6.449 1.623 ( -4.852 -7.208 0.000) 8.689 1.630 ( -4.193 -1.632 0.000) 4.499 1.666 ( -2.554 -5.989 0.000) 6.510 1.738 ( 3.121 5.416 0.000) 6.251 1.784 ( 3.143 -1.127 0.000) 3.339 1.790 ( -2.640 -5.850 0.000) 6.418 1.823 ( -1.828 -2.130 0.000) 2.807 1.886 ( -1.905 2.198 0.000) 2.909 1.903 ( -1.831 -2.061 0.000) 2.757 1.920 ( 1.317 1.677 0.000) 2.133 2.103 ( 1.557 2.059 0.000) 2.581 2.110 ( -1.260 8.478 0.000) 8.571 2.149 ( 1.351 -1.298 0.000) 1.873 2.169 ( 0.135 -2.590 0.000) 2.593 2.234 ( 2.825 -1.721 0.000) 3.308 2.261 ( -0.165 4.909 0.000) 4.912 2.278 ( -1.058 3.969 0.000) 4.107 2.345 ( 2.355 -0.818 0.000) 2.493 2.378 ( -2.839 -2.074 0.000) 3.515 2.420 ( 1.868 8.290 0.000) 8.498 2.443 ( 0.394 1.212 0.000) 1.275 2.486 ( -0.203 4.856 0.000) 4.860 2.531 ( -0.376 4.269 0.000) 4.285 2.545 ( 1.287 -1.269 0.000) 1.808 2.572 ( -0.186 -2.914 0.000) 2.919 2.578 ( -1.877 0.788 0.000) 2.035 2.585 ( -1.761 0.604 0.000) 1.861 2.628 ( 0.159 2.862 0.000) 2.866 2.633 ( -0.495 1.309 0.000) 1.399 2.658 ( 1.670 4.689 0.000) 4.978 2.683 ( -2.154 4.085 0.000) 4.618 2.689 ( -0.180 2.420 0.000) 2.426 2.778 ( -1.136 -1.979 0.000) 2.282 2.781 ( 0.029 1.104 0.000) 1.104 2.889 ( 2.209 7.833 0.000) 8.138 2.926 ( -0.460 1.842 0.000) 1.899 3.036 ( 1.076 2.465 0.000) 2.690 3.069 ( 1.718 -1.667 0.000) 2.394 3.114 ( -2.330 -2.895 0.000) 3.716 3.116 ( 2.952 2.710 0.000) 4.007 3.159 ( 2.573 0.031 0.000) 2.573 3.169 ( -0.814 1.526 0.000) 1.729 3.253 ( -3.667 -4.478 0.000) 5.788 3.282 ( -0.486 -1.310 0.000) 1.397 3.313 ( 2.543 -3.764 0.000) 4.542 3.369 ( -0.215 0.302 0.000) 0.370 3.410 ( 0.436 1.393 0.000) 1.460 3.416 ( -2.485 3.229 0.000) 4.074 3.459 ( -0.322 0.281 0.000) 0.427 3.460 ( -0.165 -0.430 0.000) 0.460 3.508 ( 0.375 -0.892 0.000) 0.967 3.622 ( 0.919 0.199 0.000) 0.940 3.642 ( -0.410 0.393 0.000) 0.568 3.655 ( -0.240 2.234 0.000) 2.247 3.744 ( 1.606 -3.634 0.000) 3.973 3.748 ( 1.175 -4.778 0.000) 4.920 3.806 ( -0.494 -4.673 0.000) 4.699 3.862 ( -3.051 -4.486 0.000) 5.425 3.885 ( 0.068 3.378 0.000) 3.379 3.996 ( 1.079 1.650 0.000) 1.972 4.038 ( -0.082 -0.415 0.000) 0.423 4.257 ( -2.489 -3.660 0.000) 4.426 4.304 ( -1.541 -3.593 0.000) 3.910 4.419 ( -0.438 -9.969 0.000) 9.978 4.485 ( 0.200 -6.425 0.000) 6.428 4.562 ( 2.383 -5.244 0.000) 5.760 4.626 ( 2.607 -8.483 0.000) 8.875 4.700 ( -0.750 -0.775 0.000) 1.078 4.728 ( -1.783 -2.671 0.000) 3.211 4.894 ( 0.563 -0.086 0.000) 0.569 4.895 ( 1.151 0.510 0.000) 1.259 4.974 ( -1.320 -1.504 0.000) 2.001 5.010 ( 0.658 -2.466 0.000) 2.553 5.046 ( 1.336 -0.091 0.000) 1.339 5.062 ( -0.446 -0.276 0.000) 0.524 5.118 ( 0.777 -0.083 0.000) 0.782 5.124 ( 0.402 -0.393 0.000) 0.563 5.139 ( -2.121 0.440 0.000) 2.166 5.143 ( -1.044 -1.691 0.000) 1.987 5.354 ( 5.118 4.252 0.000) 6.654 5.356 ( 4.231 5.323 0.000) 6.799 5.392 ( 3.004 8.296 0.000) 8.823 5.427 ( 1.817 9.419 0.000) 9.592 5.525 ( -6.752 3.747 0.000) 7.722 5.606 ( -4.891 6.377 0.000) 8.037 5.711 ( 1.888 0.417 0.000) 1.933 5.717 ( 0.403 -0.545 0.000) 0.677 5.790 ( 5.223 -4.679 0.000) 7.012 5.840 ( 0.937 -3.195 0.000) 3.329 5.861 ( -4.782 -5.603 0.000) 7.367 5.900 ( 0.573 -2.056 0.000) 2.134 5.918 ( 2.182 -1.766 0.000) 2.807 6.035 ( -1.230 1.464 0.000) 1.912 6.049 ( -3.467 -1.583 0.000) 3.812 6.141 ( -1.317 3.715 0.000) 3.941 6.149 ( -0.865 1.815 0.000) 2.011 6.277 ( 0.286 4.386 0.000) 4.396 6.347 ( -0.855 5.802 0.000) 5.865 6.366 ( 1.067 2.892 0.000) 3.083 6.382 ( 0.359 3.291 0.000) 3.310 6.455 ( 0.978 1.484 0.000) 1.778 ======================= Grid point 23 (17/42) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.000 13.884 0.000) 13.884 1.431 ( -0.000 7.984 0.000) 7.984 1.511 ( 0.000 -0.109 0.000) 0.109 1.518 ( 0.000 -3.643 0.000) 3.643 1.549 ( -0.000 8.981 0.000) 8.981 1.619 ( -0.000 0.683 0.000) 0.683 1.679 ( 0.000 -4.563 0.000) 4.563 1.679 ( 0.000 -6.594 0.000) 6.594 1.696 ( 0.000 -5.547 0.000) 5.547 1.748 ( 0.000 -2.952 0.000) 2.952 1.765 ( 0.000 -3.027 0.000) 3.027 1.790 ( -0.000 1.616 0.000) 1.616 1.848 ( -0.000 0.508 0.000) 0.508 1.859 ( -0.000 2.816 0.000) 2.816 1.906 ( 0.000 -6.367 0.000) 6.367 1.950 ( 0.000 -3.229 0.000) 3.229 1.957 ( 0.000 -2.249 0.000) 2.249 1.992 ( 0.000 -3.723 0.000) 3.723 2.115 ( 0.000 -3.538 0.000) 3.538 2.118 ( -0.000 4.601 0.000) 4.601 2.142 ( -0.000 5.524 0.000) 5.524 2.204 ( -0.000 1.679 0.000) 1.679 2.234 ( 0.000 -0.509 0.000) 0.509 2.294 ( -0.000 4.076 0.000) 4.076 2.318 ( 0.000 -5.807 0.000) 5.807 2.375 ( 0.000 -0.627 0.000) 0.627 2.412 ( 0.000 -4.328 0.000) 4.328 2.424 ( -0.000 1.252 0.000) 1.252 2.444 ( -0.000 1.848 0.000) 1.848 2.467 ( 0.000 -2.486 0.000) 2.486 2.547 ( -0.000 0.006 0.000) 0.006 2.552 ( -0.000 1.376 0.000) 1.376 2.559 ( -0.000 6.960 0.000) 6.960 2.573 ( -0.000 0.761 0.000) 0.761 2.610 ( -0.000 0.702 0.000) 0.702 2.617 ( 0.000 -1.961 0.000) 1.961 2.641 ( 0.000 -1.623 0.000) 1.623 2.641 ( 0.000 -1.615 0.000) 1.615 2.684 ( 0.000 -2.204 0.000) 2.204 2.730 ( -0.000 4.499 0.000) 4.499 2.805 ( 0.000 -0.385 0.000) 0.385 2.822 ( 0.000 -1.931 0.000) 1.931 2.897 ( -0.000 0.885 0.000) 0.885 2.979 ( -0.000 3.831 0.000) 3.831 3.078 ( -0.000 5.875 0.000) 5.875 3.099 ( -0.000 0.432 0.000) 0.432 3.128 ( -0.000 0.074 0.000) 0.074 3.136 ( 0.000 -4.854 0.000) 4.854 3.159 ( -0.000 1.215 0.000) 1.215 3.314 ( 0.000 -0.238 0.000) 0.238 3.354 ( -0.000 0.592 0.000) 0.592 3.362 ( -0.000 3.348 0.000) 3.348 3.362 ( 0.000 -7.173 0.000) 7.173 3.397 ( 0.000 -3.094 0.000) 3.094 3.407 ( 0.000 -3.696 0.000) 3.696 3.450 ( -0.000 0.657 0.000) 0.657 3.450 ( -0.000 1.547 0.000) 1.547 3.511 ( -0.000 1.602 0.000) 1.602 3.596 ( -0.000 3.058 0.000) 3.058 3.625 ( 0.000 -0.404 0.000) 0.404 3.633 ( -0.000 0.931 0.000) 0.931 3.765 ( -0.000 3.591 0.000) 3.591 3.817 ( -0.000 1.873 0.000) 1.873 3.839 ( 0.000 -4.288 0.000) 4.288 3.879 ( 0.000 -3.124 0.000) 3.124 3.938 ( 0.000 -4.511 0.000) 4.511 3.947 ( -0.000 3.654 0.000) 3.654 4.032 ( -0.000 1.405 0.000) 1.405 4.316 ( 0.000 -3.212 0.000) 3.212 4.352 ( 0.000 -1.852 0.000) 1.852 4.531 ( 0.000 -2.212 0.000) 2.212 4.547 ( 0.000 -0.671 0.000) 0.671 4.651 ( -0.000 5.554 0.000) 5.554 4.665 ( 0.000 -4.189 0.000) 4.189 4.718 ( -0.000 3.937 0.000) 3.937 4.769 ( 0.000 -3.790 0.000) 3.790 4.878 ( -0.000 1.572 0.000) 1.572 4.882 ( -0.000 1.499 0.000) 1.499 5.001 ( 0.000 -1.597 0.000) 1.597 5.037 ( -0.000 2.037 0.000) 2.037 5.047 ( -0.000 0.290 0.000) 0.290 5.047 ( -0.000 0.644 0.000) 0.644 5.078 ( -0.000 5.579 0.000) 5.579 5.108 ( -0.000 0.774 0.000) 0.774 5.201 ( 0.000 -7.327 0.000) 7.327 5.212 ( -0.000 4.992 0.000) 4.992 5.240 ( -0.000 6.985 0.000) 6.985 5.251 ( 0.000 -8.377 0.000) 8.377 5.293 ( -0.000 4.842 0.000) 4.842 5.309 ( -0.000 4.524 0.000) 4.524 5.430 ( -0.000 3.233 0.000) 3.233 5.471 ( -0.000 5.275 0.000) 5.275 5.722 ( 0.000 -0.796 0.000) 0.796 5.742 ( 0.000 -1.844 0.000) 1.844 5.869 ( -0.000 2.768 0.000) 2.768 5.892 ( -0.000 2.945 0.000) 2.945 5.923 ( 0.000 -3.056 0.000) 3.056 5.947 ( 0.000 -5.590 0.000) 5.590 5.969 ( 0.000 -7.076 0.000) 7.076 6.038 ( 0.000 -2.547 0.000) 2.547 6.095 ( 0.000 -3.606 0.000) 3.606 6.096 ( -0.000 3.652 0.000) 3.652 6.142 ( 0.000 -3.882 0.000) 3.882 6.251 ( 0.000 -1.530 0.000) 1.530 6.273 ( -0.000 1.312 0.000) 1.312 6.305 ( -0.000 3.179 0.000) 3.179 6.328 ( -0.000 2.508 0.000) 2.508 6.442 ( -0.000 0.364 0.000) 0.364 ======================= Grid point 28 (18/42) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 18.914 0.000 0.000) 18.914 0.836 ( 19.654 0.000 0.000) 19.654 1.096 ( -11.840 -0.000 0.000) 11.840 1.227 ( 25.889 0.000 0.000) 25.889 1.247 ( 12.586 0.000 0.000) 12.586 1.247 ( 7.098 0.000 0.000) 7.098 1.358 ( -13.785 -0.000 0.000) 13.785 1.423 ( -3.992 -0.000 0.000) 3.992 1.480 ( -0.946 -0.000 0.000) 0.946 1.604 ( -4.812 -0.000 0.000) 4.812 1.673 ( -4.227 -0.000 0.000) 4.227 1.768 ( -9.184 -0.000 0.000) 9.184 1.796 ( 0.603 0.000 0.000) 0.603 1.976 ( 1.331 0.000 0.000) 1.331 1.976 ( 1.499 0.000 0.000) 1.499 2.018 ( -0.319 -0.000 0.000) 0.319 2.033 ( -0.524 -0.000 0.000) 0.524 2.033 ( 0.461 0.000 0.000) 0.461 2.060 ( -13.567 -0.000 0.000) 13.567 2.137 ( 0.052 0.000 0.000) 0.052 2.137 ( -1.465 -0.000 0.000) 1.465 2.257 ( -0.642 -0.000 0.000) 0.642 2.262 ( -2.185 -0.000 0.000) 2.185 2.357 ( 0.642 0.000 0.000) 0.642 2.381 ( 0.926 0.000 0.000) 0.926 2.438 ( 2.154 0.000 0.000) 2.154 2.461 ( 2.701 0.000 0.000) 2.701 2.464 ( 4.633 0.000 0.000) 4.633 2.488 ( -1.451 -0.000 0.000) 1.451 2.500 ( -0.921 -0.000 0.000) 0.921 2.583 ( -3.867 -0.000 0.000) 3.867 2.596 ( 1.240 0.000 0.000) 1.240 2.688 ( 5.442 0.000 0.000) 5.442 2.754 ( 0.925 0.000 0.000) 0.925 2.767 ( 2.978 0.000 0.000) 2.978 2.801 ( -3.377 -0.000 0.000) 3.377 2.812 ( 0.724 0.000 0.000) 0.724 2.863 ( -1.407 -0.000 0.000) 1.407 2.895 ( 4.440 0.000 0.000) 4.440 2.909 ( -3.177 -0.000 0.000) 3.177 2.918 ( 1.697 0.000 0.000) 1.697 2.933 ( -2.855 -0.000 0.000) 2.855 2.957 ( 1.917 0.000 0.000) 1.917 3.071 ( -1.070 -0.000 0.000) 1.070 3.082 ( 0.999 0.000 0.000) 0.999 3.133 ( -3.388 -0.000 0.000) 3.388 3.148 ( 4.993 0.000 0.000) 4.993 3.200 ( 0.694 0.000 0.000) 0.694 3.202 ( -5.842 -0.000 0.000) 5.842 3.236 ( 7.413 0.000 0.000) 7.413 3.246 ( 1.469 0.000 0.000) 1.469 3.344 ( -0.143 -0.000 0.000) 0.143 3.354 ( 3.710 0.000 0.000) 3.710 3.381 ( -2.778 -0.000 0.000) 2.778 3.460 ( -0.336 -0.000 0.000) 0.336 3.467 ( -0.243 -0.000 0.000) 0.243 3.471 ( -2.924 -0.000 0.000) 2.924 3.523 ( 0.871 0.000 0.000) 0.871 3.537 ( 0.826 0.000 0.000) 0.826 3.559 ( 2.086 0.000 0.000) 2.086 3.571 ( 0.895 0.000 0.000) 0.895 3.607 ( -6.716 -0.000 0.000) 6.716 3.651 ( -0.843 -0.000 0.000) 0.843 3.749 ( -3.752 -0.000 0.000) 3.752 3.876 ( -0.541 -0.000 0.000) 0.541 3.889 ( -0.244 -0.000 0.000) 0.244 3.932 ( -0.726 -0.000 0.000) 0.726 3.947 ( 2.584 0.000 0.000) 2.584 3.948 ( -0.905 -0.000 0.000) 0.905 4.068 ( -5.626 -0.000 0.000) 5.626 4.178 ( -2.776 -0.000 0.000) 2.776 4.197 ( -4.686 -0.000 0.000) 4.686 4.316 ( 0.793 0.000 0.000) 0.793 4.356 ( 0.879 0.000 0.000) 0.879 4.569 ( 0.140 0.000 0.000) 0.140 4.585 ( 0.319 0.000 0.000) 0.319 4.846 ( 0.963 0.000 0.000) 0.963 4.882 ( 0.725 0.000 0.000) 0.725 4.947 ( -0.236 -0.000 0.000) 0.236 4.952 ( -0.267 -0.000 0.000) 0.267 4.961 ( -1.370 -0.000 0.000) 1.370 4.963 ( -0.951 -0.000 0.000) 0.951 5.125 ( 1.087 0.000 0.000) 1.087 5.145 ( 2.483 0.000 0.000) 2.483 5.181 ( 0.409 0.000 0.000) 0.409 5.184 ( 2.059 0.000 0.000) 2.059 5.325 ( -2.648 -0.000 0.000) 2.648 5.336 ( -1.959 -0.000 0.000) 1.959 5.407 ( 11.098 0.000 0.000) 11.098 5.434 ( 10.964 0.000 0.000) 10.964 5.557 ( 12.434 0.000 0.000) 12.434 5.702 ( 6.488 0.000 0.000) 6.488 5.788 ( 6.380 0.000 0.000) 6.380 5.801 ( -7.539 -0.000 0.000) 7.539 5.822 ( -6.694 -0.000 0.000) 6.694 5.873 ( -4.113 -0.000 0.000) 4.113 5.888 ( -9.051 -0.000 0.000) 9.051 5.902 ( -1.880 -0.000 0.000) 1.880 5.948 ( 2.470 0.000 0.000) 2.470 6.121 ( -3.315 -0.000 0.000) 3.315 6.234 ( -0.356 -0.000 0.000) 0.356 6.260 ( -3.169 -0.000 0.000) 3.169 6.378 ( -0.532 -0.000 0.000) 0.532 6.398 ( 2.177 0.000 0.000) 2.177 6.462 ( 0.301 0.000 0.000) 0.301 6.489 ( 1.611 0.000 0.000) 1.611 6.522 ( 1.440 0.000 0.000) 1.440 6.655 ( -0.345 -0.000 0.000) 0.345 ======================= Grid point 29 (19/42) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 17.515 -11.059 0.000) 20.714 0.987 ( 17.745 -4.752 0.000) 18.370 1.090 ( -14.166 -8.806 0.000) 16.680 1.216 ( -12.529 -0.098 0.000) 12.529 1.295 ( 9.188 -2.108 0.000) 9.427 1.372 ( 0.662 -4.394 0.000) 4.444 1.409 ( -1.583 -0.348 0.000) 1.621 1.495 ( -2.062 -2.734 0.000) 3.425 1.527 ( 7.551 -9.321 0.000) 11.996 1.589 ( 1.549 -2.293 0.000) 2.767 1.679 ( -1.687 -2.697 0.000) 3.181 1.708 ( -4.211 0.602 0.000) 4.253 1.790 ( -0.279 1.172 0.000) 1.205 1.901 ( 1.907 7.806 0.000) 8.035 1.952 ( -3.262 1.357 0.000) 3.533 1.961 ( -0.180 1.601 0.000) 1.611 2.013 ( -1.260 -1.372 0.000) 1.863 2.044 ( -0.310 -1.053 0.000) 1.098 2.071 ( -4.653 -3.916 0.000) 6.081 2.117 ( 0.878 2.377 0.000) 2.534 2.179 ( -0.406 -4.231 0.000) 4.251 2.263 ( 0.304 -0.348 0.000) 0.462 2.322 ( -0.249 -3.745 0.000) 3.753 2.368 ( 0.395 1.757 0.000) 1.801 2.390 ( -0.210 4.493 0.000) 4.498 2.392 ( 1.080 -2.582 0.000) 2.798 2.448 ( -2.132 1.948 0.000) 2.888 2.460 ( -0.047 3.266 0.000) 3.266 2.516 ( 2.539 -0.536 0.000) 2.595 2.551 ( 0.618 -6.871 0.000) 6.899 2.581 ( -2.410 -1.773 0.000) 2.992 2.597 ( -0.146 0.552 0.000) 0.571 2.688 ( 4.396 3.555 0.000) 5.653 2.721 ( 0.531 4.209 0.000) 4.242 2.734 ( 1.649 4.370 0.000) 4.671 2.774 ( -1.654 1.410 0.000) 2.174 2.788 ( -4.190 3.890 0.000) 5.717 2.797 ( 1.284 2.123 0.000) 2.481 2.840 ( -0.085 4.682 0.000) 4.683 2.849 ( -2.176 5.078 0.000) 5.525 2.903 ( -0.968 0.428 0.000) 1.058 2.959 ( 2.791 -0.642 0.000) 2.864 3.017 ( 3.696 -2.620 0.000) 4.531 3.064 ( -1.106 2.581 0.000) 2.808 3.090 ( -0.322 3.278 0.000) 3.294 3.106 ( 1.642 -0.349 0.000) 1.679 3.128 ( 0.132 2.967 0.000) 2.970 3.169 ( -4.014 0.180 0.000) 4.018 3.192 ( -1.325 2.131 0.000) 2.509 3.194 ( 4.840 -0.066 0.000) 4.840 3.254 ( -0.744 0.643 0.000) 0.983 3.352 ( 3.632 1.808 0.000) 4.057 3.361 ( 0.453 -2.324 0.000) 2.367 3.401 ( -3.026 1.217 0.000) 3.262 3.438 ( 0.017 0.946 0.000) 0.946 3.475 ( 2.594 -3.187 0.000) 4.109 3.507 ( -0.190 -0.365 0.000) 0.412 3.514 ( -0.234 0.390 0.000) 0.455 3.571 ( 0.630 -4.299 0.000) 4.345 3.591 ( 0.764 -1.753 0.000) 1.912 3.598 ( -1.905 -0.912 0.000) 2.112 3.601 ( 0.495 -1.808 0.000) 1.874 3.630 ( -3.325 -0.753 0.000) 3.409 3.743 ( -2.144 -1.244 0.000) 2.479 3.810 ( -0.501 3.740 0.000) 3.774 3.903 ( 0.328 -1.301 0.000) 1.342 3.959 ( 0.789 -2.113 0.000) 2.256 4.006 ( 0.485 -3.458 0.000) 3.492 4.045 ( -3.815 -3.180 0.000) 4.967 4.065 ( -0.642 -9.628 0.000) 9.649 4.171 ( -1.165 -0.747 0.000) 1.383 4.199 ( -1.932 -2.622 0.000) 3.257 4.365 ( 0.731 -4.373 0.000) 4.434 4.398 ( 0.704 -3.853 0.000) 3.917 4.598 ( 0.102 -2.859 0.000) 2.861 4.607 ( -0.058 -2.165 0.000) 2.166 4.859 ( 0.476 -0.942 0.000) 1.056 4.886 ( 0.318 -0.277 0.000) 0.422 4.946 ( 0.247 -0.168 0.000) 0.299 4.955 ( 0.512 -0.554 0.000) 0.754 4.977 ( -0.649 -2.093 0.000) 2.192 4.988 ( -0.955 -2.589 0.000) 2.760 5.134 ( 0.422 -0.292 0.000) 0.513 5.152 ( 1.843 0.844 0.000) 2.028 5.172 ( -0.821 0.967 0.000) 1.268 5.185 ( 0.551 1.155 0.000) 1.279 5.362 ( -0.698 -4.519 0.000) 4.572 5.368 ( -0.521 -3.989 0.000) 4.023 5.473 ( 7.359 -0.749 0.000) 7.397 5.492 ( 7.655 0.281 0.000) 7.660 5.610 ( 7.520 1.410 0.000) 7.651 5.742 ( 0.190 0.132 0.000) 0.231 5.758 ( -5.223 0.657 0.000) 5.264 5.772 ( -1.071 1.684 0.000) 1.996 5.815 ( 5.684 1.097 0.000) 5.789 5.818 ( -4.989 0.962 0.000) 5.081 5.848 ( -4.590 -0.197 0.000) 4.594 5.859 ( -1.628 2.683 0.000) 3.139 5.910 ( -0.070 4.329 0.000) 4.330 6.080 ( -2.184 2.354 0.000) 3.211 6.181 ( -0.015 4.847 0.000) 4.847 6.226 ( -2.384 1.937 0.000) 3.072 6.339 ( -0.374 3.806 0.000) 3.824 6.407 ( 1.122 0.129 0.000) 1.129 6.438 ( 0.296 2.737 0.000) 2.753 6.481 ( 0.761 1.584 0.000) 1.757 6.519 ( 0.789 1.059 0.000) 1.321 6.605 ( -0.214 4.997 0.000) 5.001 ======================= Grid point 30 (20/42) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 -7.122 0.000) 7.122 1.224 ( 0.000 -13.793 0.000) 13.793 1.228 ( 0.000 -14.120 0.000) 14.120 1.248 ( 0.000 -12.276 0.000) 12.276 1.416 ( 0.000 -0.899 0.000) 0.899 1.429 ( 0.000 -6.378 0.000) 6.378 1.437 ( 0.000 -7.375 0.000) 7.375 1.562 ( 0.000 -4.740 0.000) 4.740 1.573 ( 0.000 -1.413 0.000) 1.413 1.704 ( 0.000 -1.846 0.000) 1.846 1.723 ( -0.000 5.824 0.000) 5.824 1.742 ( 0.000 -5.392 0.000) 5.392 1.751 ( 0.000 -4.346 0.000) 4.346 1.812 ( -0.000 1.802 0.000) 1.802 1.921 ( -0.000 2.426 0.000) 2.426 1.938 ( -0.000 0.343 0.000) 0.343 1.992 ( -0.000 7.527 0.000) 7.527 2.090 ( 0.000 -5.575 0.000) 5.575 2.112 ( 0.000 -2.479 0.000) 2.479 2.129 ( 0.000 -2.637 0.000) 2.637 2.226 ( -0.000 2.491 0.000) 2.491 2.265 ( 0.000 -5.155 0.000) 5.155 2.269 ( -0.000 7.954 0.000) 7.954 2.333 ( -0.000 2.636 0.000) 2.636 2.373 ( -0.000 4.524 0.000) 4.524 2.388 ( -0.000 2.252 0.000) 2.252 2.407 ( 0.000 -4.173 0.000) 4.173 2.481 ( 0.000 -4.549 0.000) 4.549 2.524 ( -0.000 0.267 0.000) 0.267 2.571 ( -0.000 1.592 0.000) 1.592 2.581 ( -0.000 1.686 0.000) 1.686 2.604 ( -0.000 6.739 0.000) 6.739 2.617 ( -0.000 6.343 0.000) 6.343 2.624 ( -0.000 5.233 0.000) 5.233 2.657 ( 0.000 -1.895 0.000) 1.895 2.714 ( -0.000 4.277 0.000) 4.277 2.739 ( -0.000 2.784 0.000) 2.784 2.744 ( -0.000 4.199 0.000) 4.199 2.755 ( -0.000 1.564 0.000) 1.564 2.756 ( -0.000 4.061 0.000) 4.061 2.874 ( -0.000 8.397 0.000) 8.397 2.925 ( 0.000 -1.823 0.000) 1.823 3.008 ( -0.000 2.959 0.000) 2.959 3.057 ( 0.000 -0.439 0.000) 0.439 3.067 ( 0.000 -0.978 0.000) 0.978 3.088 ( -0.000 2.529 0.000) 2.529 3.120 ( 0.000 -3.033 0.000) 3.033 3.161 ( 0.000 -0.839 0.000) 0.839 3.187 ( 0.000 -0.755 0.000) 0.755 3.190 ( -0.000 3.084 0.000) 3.084 3.259 ( 0.000 -2.076 0.000) 2.076 3.322 ( -0.000 3.938 0.000) 3.938 3.365 ( 0.000 -0.697 0.000) 0.697 3.406 ( 0.000 -1.824 0.000) 1.824 3.440 ( 0.000 -1.104 0.000) 1.104 3.474 ( -0.000 1.809 0.000) 1.809 3.493 ( -0.000 4.136 0.000) 4.136 3.502 ( -0.000 0.213 0.000) 0.213 3.619 ( 0.000 -2.235 0.000) 2.235 3.624 ( 0.000 -0.498 0.000) 0.498 3.663 ( 0.000 -5.020 0.000) 5.020 3.664 ( 0.000 -4.432 0.000) 4.432 3.672 ( 0.000 -3.555 0.000) 3.555 3.752 ( -0.000 1.516 0.000) 1.516 3.775 ( 0.000 -3.253 0.000) 3.253 3.918 ( -0.000 0.214 0.000) 0.214 4.007 ( 0.000 -2.280 0.000) 2.280 4.014 ( 0.000 -0.008 0.000) 0.008 4.181 ( 0.000 -5.605 0.000) 5.605 4.217 ( 0.000 -8.271 0.000) 8.271 4.219 ( 0.000 -5.411 0.000) 5.411 4.307 ( 0.000 -10.494 0.000) 10.494 4.466 ( 0.000 -5.753 0.000) 5.753 4.495 ( 0.000 -6.156 0.000) 6.156 4.660 ( 0.000 -3.241 0.000) 3.241 4.661 ( 0.000 -3.513 0.000) 3.513 4.882 ( 0.000 -1.226 0.000) 1.226 4.896 ( 0.000 -0.548 0.000) 0.548 4.954 ( 0.000 -0.592 0.000) 0.592 4.975 ( 0.000 -1.456 0.000) 1.456 5.021 ( 0.000 -2.510 0.000) 2.510 5.033 ( 0.000 -2.267 0.000) 2.267 5.137 ( -0.000 1.558 0.000) 1.558 5.138 ( -0.000 0.119 0.000) 0.119 5.143 ( -0.000 1.052 0.000) 1.052 5.152 ( -0.000 2.189 0.000) 2.189 5.420 ( 0.000 -0.000 0.000) 0.000 5.430 ( 0.000 -0.583 0.000) 0.583 5.506 ( -0.000 1.759 0.000) 1.759 5.518 ( 0.000 -0.685 0.000) 0.685 5.572 ( -0.000 4.006 0.000) 4.006 5.698 ( -0.000 4.402 0.000) 4.402 5.712 ( -0.000 1.406 0.000) 1.406 5.755 ( 0.000 -2.209 0.000) 2.209 5.766 ( -0.000 4.354 0.000) 4.354 5.794 ( -0.000 1.325 0.000) 1.325 5.820 ( -0.000 2.956 0.000) 2.956 5.862 ( 0.000 -1.961 0.000) 1.961 5.873 ( 0.000 -3.329 0.000) 3.329 6.031 ( -0.000 1.306 0.000) 1.306 6.088 ( -0.000 4.333 0.000) 4.333 6.177 ( -0.000 2.107 0.000) 2.107 6.242 ( -0.000 6.174 0.000) 6.174 6.368 ( -0.000 4.748 0.000) 4.748 6.403 ( -0.000 0.869 0.000) 0.869 6.442 ( -0.000 2.868 0.000) 2.868 6.481 ( -0.000 7.774 0.000) 7.774 6.493 ( -0.000 1.965 0.000) 1.965 ======================= Grid point 39 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.000 -0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 1.002 ( -0.000 -0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.332 ( -0.000 -0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.926 ( -0.000 -0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.529 ( -0.000 -0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.740 ( -0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.801 ( -0.000 -0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.542 ( -0.000 -0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.492 ( -0.000 -0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.656 ( -0.000 -0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.845 ( -0.000 -0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.653 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 0.000 15.320) 15.320 0.402 ( 0.000 0.000 17.481) 17.481 0.640 ( 0.000 0.000 -10.688) 10.688 0.727 ( 0.000 0.000 -7.908) 7.908 0.743 ( 0.000 0.000 29.207) 29.207 1.372 ( 0.000 0.000 -21.730) 21.730 1.487 ( 0.000 0.000 5.850) 5.850 1.589 ( 0.000 0.000 0.873) 0.873 1.594 ( 0.000 0.000 0.508) 0.508 1.670 ( 0.000 0.000 -11.765) 11.765 1.853 ( 0.000 0.000 4.398) 4.398 1.894 ( 0.000 0.000 6.123) 6.123 1.951 ( 0.000 0.000 -3.748) 3.748 1.966 ( 0.000 0.000 3.811) 3.811 1.977 ( 0.000 0.000 0.571) 0.571 1.998 ( 0.000 0.000 -1.584) 1.584 2.014 ( 0.000 0.000 3.985) 3.985 2.020 ( 0.000 0.000 -1.150) 1.150 2.085 ( 0.000 0.000 -6.453) 6.453 2.103 ( 0.000 0.000 -3.433) 3.433 2.182 ( 0.000 0.000 -1.635) 1.635 2.192 ( 0.000 0.000 -1.015) 1.015 2.203 ( 0.000 0.000 -0.317) 0.317 2.228 ( 0.000 0.000 -3.178) 3.178 2.271 ( 0.000 0.000 5.714) 5.714 2.354 ( 0.000 0.000 -3.032) 3.032 2.392 ( 0.000 0.000 0.652) 0.652 2.460 ( 0.000 0.000 -3.742) 3.742 2.534 ( 0.000 0.000 10.459) 10.459 2.559 ( 0.000 0.000 0.278) 0.278 2.569 ( 0.000 0.000 3.880) 3.880 2.615 ( 0.000 0.000 -3.041) 3.041 2.671 ( 0.000 0.000 -4.853) 4.853 2.731 ( 0.000 0.000 4.760) 4.760 2.753 ( 0.000 0.000 -8.591) 8.591 2.781 ( 0.000 0.000 5.407) 5.407 2.812 ( 0.000 0.000 -2.792) 2.792 2.858 ( 0.000 0.000 1.351) 1.351 2.864 ( 0.000 0.000 0.165) 0.165 2.936 ( 0.000 0.000 -5.651) 5.651 2.982 ( 0.000 0.000 3.707) 3.707 2.997 ( 0.000 0.000 3.797) 3.797 3.006 ( 0.000 0.000 2.275) 2.275 3.008 ( 0.000 0.000 12.340) 12.340 3.071 ( 0.000 0.000 -3.274) 3.274 3.074 ( 0.000 0.000 -2.645) 2.645 3.089 ( 0.000 0.000 -2.814) 2.814 3.146 ( 0.000 0.000 -1.420) 1.420 3.181 ( 0.000 0.000 -3.057) 3.057 3.200 ( 0.000 0.000 -2.606) 2.606 3.228 ( 0.000 0.000 4.405) 4.405 3.278 ( 0.000 0.000 -0.145) 0.145 3.347 ( 0.000 0.000 -2.895) 2.895 3.361 ( 0.000 0.000 -5.025) 5.025 3.457 ( 0.000 0.000 3.047) 3.047 3.480 ( 0.000 0.000 0.768) 0.768 3.564 ( 0.000 0.000 1.950) 1.950 3.621 ( 0.000 0.000 -0.429) 0.429 3.663 ( 0.000 0.000 7.275) 7.275 3.682 ( 0.000 0.000 10.196) 10.196 3.704 ( 0.000 0.000 -1.011) 1.011 3.723 ( 0.000 0.000 -1.903) 1.903 3.755 ( 0.000 0.000 2.745) 2.745 3.823 ( 0.000 0.000 -4.707) 4.707 3.838 ( 0.000 0.000 -5.749) 5.749 3.870 ( 0.000 0.000 -4.695) 4.695 3.948 ( 0.000 0.000 1.270) 1.270 3.971 ( 0.000 0.000 -0.855) 0.855 4.119 ( 0.000 0.000 0.666) 0.666 4.132 ( 0.000 0.000 -0.543) 0.543 4.291 ( 0.000 0.000 0.797) 0.797 4.311 ( 0.000 0.000 -0.835) 0.835 4.480 ( 0.000 0.000 0.138) 0.138 4.487 ( 0.000 0.000 -0.421) 0.421 4.569 ( 0.000 0.000 0.344) 0.344 4.576 ( 0.000 0.000 -0.226) 0.226 4.737 ( 0.000 0.000 1.140) 1.140 4.767 ( 0.000 0.000 -1.333) 1.333 4.927 ( 0.000 0.000 0.098) 0.098 4.933 ( 0.000 0.000 -0.455) 0.455 5.009 ( 0.000 0.000 0.441) 0.441 5.019 ( 0.000 0.000 -0.344) 0.344 5.074 ( 0.000 0.000 0.111) 0.111 5.076 ( 0.000 0.000 -0.012) 0.012 5.087 ( 0.000 0.000 -0.153) 0.153 5.100 ( 0.000 0.000 -1.378) 1.378 5.169 ( 0.000 0.000 0.284) 0.284 5.173 ( 0.000 0.000 -0.079) 0.079 5.190 ( 0.000 0.000 1.351) 1.351 5.203 ( 0.000 0.000 0.123) 0.123 5.405 ( 0.000 0.000 0.688) 0.688 5.422 ( 0.000 0.000 -0.739) 0.739 5.572 ( 0.000 0.000 0.622) 0.622 5.587 ( 0.000 0.000 -0.659) 0.659 5.917 ( 0.000 0.000 0.146) 0.146 5.920 ( 0.000 0.000 -0.110) 0.110 5.952 ( 0.000 0.000 0.266) 0.266 5.956 ( 0.000 0.000 -0.083) 0.083 6.217 ( 0.000 0.000 1.716) 1.716 6.260 ( 0.000 0.000 2.548) 2.548 6.262 ( 0.000 0.000 -2.076) 2.076 6.327 ( 0.000 0.000 -3.220) 3.220 6.328 ( 0.000 0.000 1.032) 1.032 6.350 ( 0.000 0.000 -0.833) 0.833 6.423 ( 0.000 0.000 1.195) 1.195 6.442 ( 0.000 0.000 -0.549) 0.549 6.613 ( 0.000 0.000 1.815) 1.815 6.655 ( 0.000 0.000 -1.661) 1.661 ======================= Grid point 70 (23/42) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 3.500 -11.061 13.304) 17.652 0.574 ( 5.892 -15.495 10.721) 19.742 0.778 ( 1.851 -11.306 -9.140) 14.656 0.849 ( 6.717 -9.549 -12.127) 16.833 0.953 ( 7.071 -18.265 21.331) 28.959 1.392 ( 0.961 -2.869 -14.802) 15.108 1.518 ( -0.418 -3.409 4.464) 5.632 1.599 ( -1.971 -1.875 0.803) 2.836 1.622 ( -3.157 -3.884 -0.712) 5.055 1.665 ( -1.406 -0.212 -8.420) 8.539 1.847 ( -0.850 0.262 3.617) 3.724 1.872 ( -3.083 2.439 3.980) 5.594 1.909 ( -4.489 3.091 2.808) 6.131 1.938 ( 1.704 2.337 -3.541) 4.572 1.962 ( -0.978 2.099 0.978) 2.514 1.965 ( -0.034 1.909 0.061) 1.910 1.985 ( 1.835 1.747 -1.211) 2.808 2.039 ( 2.724 -0.877 4.154) 5.045 2.076 ( -5.050 -1.859 -5.286) 7.544 2.123 ( 0.630 3.200 4.253) 5.360 2.148 ( 4.797 -1.380 -4.712) 6.865 2.207 ( -0.258 -1.425 -0.515) 1.537 2.233 ( 3.101 -1.288 -1.974) 3.895 2.265 ( 1.530 -1.402 2.776) 3.466 2.291 ( 2.466 -5.153 -4.660) 7.373 2.385 ( 0.584 0.504 -5.523) 5.577 2.475 ( -0.773 -3.630 4.424) 5.775 2.538 ( -1.095 -3.670 2.740) 4.709 2.545 ( -0.163 -3.150 3.633) 4.811 2.577 ( -0.541 -2.192 -2.791) 3.590 2.600 ( 1.068 -2.222 3.528) 4.304 2.614 ( -1.158 -0.014 -3.045) 3.257 2.670 ( -0.040 3.121 -2.516) 4.009 2.713 ( 0.796 -0.079 -3.595) 3.683 2.748 ( 0.081 1.179 2.630) 2.884 2.787 ( -3.021 0.438 -1.452) 3.380 2.799 ( -0.948 1.856 -0.323) 2.109 2.814 ( -1.978 3.273 1.545) 4.125 2.855 ( -0.239 3.230 -2.052) 3.834 2.872 ( 1.273 4.256 -3.217) 5.485 2.926 ( 0.076 3.138 3.553) 4.741 2.946 ( -0.437 3.648 3.197) 4.870 2.980 ( -0.613 2.743 6.713) 7.278 2.998 ( 0.480 3.641 0.699) 3.739 3.008 ( 1.391 2.933 -0.196) 3.252 3.038 ( 0.806 3.592 -0.273) 3.691 3.064 ( 2.321 2.762 -5.462) 6.546 3.111 ( -0.411 6.043 -1.316) 6.199 3.166 ( 0.426 -1.211 0.394) 1.343 3.205 ( 0.685 -1.769 -3.486) 3.969 3.256 ( 1.012 -2.441 3.301) 4.228 3.274 ( 0.094 1.819 0.698) 1.951 3.352 ( -1.026 -1.769 -3.446) 4.007 3.369 ( -0.679 0.193 -5.987) 6.028 3.446 ( 0.020 0.390 3.598) 3.619 3.484 ( -0.359 -0.209 0.416) 0.588 3.539 ( -0.952 1.329 1.200) 2.028 3.560 ( -1.422 2.646 0.137) 3.007 3.665 ( -2.471 0.709 2.529) 3.606 3.683 ( -0.557 -1.490 7.565) 7.730 3.704 ( 1.316 -0.816 8.576) 8.715 3.731 ( -0.739 -0.902 -1.660) 2.028 3.753 ( 0.862 0.757 3.065) 3.273 3.835 ( -0.673 -1.270 -4.653) 4.870 3.850 ( -0.726 -1.142 -5.511) 5.675 3.882 ( 0.200 -1.061 -4.594) 4.719 3.917 ( -1.512 3.644 10.083) 10.827 4.031 ( 0.164 -5.427 -0.968) 5.515 4.094 ( -2.300 -5.735 -0.633) 6.211 4.108 ( -2.061 -1.731 -1.283) 2.981 4.312 ( 0.884 -1.859 0.762) 2.194 4.330 ( 0.869 -1.674 -0.781) 2.042 4.447 ( -5.718 0.349 -0.054) 5.729 4.451 ( -5.368 0.470 -0.331) 5.399 4.612 ( -1.501 -3.808 0.279) 4.103 4.617 ( -1.047 -3.887 -0.125) 4.027 4.762 ( 4.274 -1.978 0.163) 4.713 4.779 ( 3.785 -0.844 -1.117) 4.036 4.894 ( 1.967 2.887 -0.090) 3.494 4.894 ( 1.798 2.864 -0.128) 3.384 5.045 ( -1.205 -1.706 0.078) 2.090 5.046 ( -1.493 -1.494 -0.020) 2.112 5.090 ( 2.840 -0.047 -0.137) 2.844 5.097 ( 1.229 -0.902 -0.425) 1.582 5.104 ( -0.386 -1.847 0.050) 1.888 5.111 ( -0.249 -1.472 -0.498) 1.574 5.186 ( 0.490 -1.608 0.712) 1.825 5.194 ( 3.171 -1.544 -0.020) 3.527 5.227 ( 4.641 -1.203 1.033) 4.905 5.249 ( 10.069 0.500 -0.990) 10.130 5.490 ( -1.999 -7.841 2.784) 8.557 5.574 ( -4.172 -4.187 -3.025) 6.640 5.594 ( 2.735 -1.596 0.771) 3.259 5.646 ( 5.801 -7.208 -6.429) 11.267 5.877 ( 0.035 4.017 0.180) 4.021 5.881 ( -0.144 3.840 -0.145) 3.845 5.947 ( -0.962 0.198 0.340) 1.039 5.956 ( -1.080 -0.570 -0.533) 1.332 6.171 ( -7.230 2.012 2.042) 7.778 6.221 ( -5.424 2.513 -2.271) 6.395 6.264 ( 3.926 2.285 2.140) 5.021 6.304 ( -0.534 0.991 1.036) 1.530 6.319 ( 2.955 2.297 -1.254) 3.947 6.350 ( -0.822 0.308 -1.796) 1.999 6.401 ( 1.713 2.883 1.074) 3.522 6.417 ( 1.413 2.785 -0.463) 3.157 6.531 ( -1.124 5.666 4.174) 7.126 6.601 ( -0.644 4.997 -2.365) 5.565 ======================= Grid point 71 (24/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 6.174 -15.347 6.851) 17.905 0.919 ( 2.720 -18.080 6.078) 19.267 1.019 ( 2.519 -12.286 -10.188) 16.158 1.086 ( 4.049 -11.828 -9.549) 15.731 1.377 ( 8.623 -19.169 9.108) 22.908 1.520 ( 4.167 -8.593 -1.174) 9.622 1.594 ( -0.961 -4.727 2.249) 5.323 1.637 ( -3.108 -3.760 0.788) 4.942 1.665 ( -1.734 -1.247 -3.322) 3.950 1.700 ( -5.021 -6.513 -3.069) 8.778 1.774 ( -1.691 4.378 3.056) 5.600 1.827 ( -3.504 3.007 -0.402) 4.635 1.850 ( -1.868 -0.118 1.087) 2.164 1.897 ( 1.034 2.757 -2.150) 3.646 1.918 ( 1.182 2.178 2.199) 3.313 1.924 ( -2.218 0.797 0.868) 2.511 1.993 ( -1.235 -2.169 2.443) 3.492 2.067 ( -0.251 -1.280 3.970) 4.178 2.091 ( 1.209 -1.047 1.463) 2.167 2.121 ( -1.020 -1.954 -0.608) 2.286 2.187 ( 1.225 -0.433 -3.042) 3.308 2.244 ( 0.940 -1.732 -4.819) 5.206 2.273 ( 1.918 1.233 2.337) 3.265 2.293 ( 3.435 -1.248 3.696) 5.198 2.372 ( 1.407 1.377 -2.890) 3.497 2.393 ( 1.865 -3.039 -4.859) 6.027 2.480 ( -2.504 0.484 3.170) 4.068 2.519 ( -0.045 3.434 2.748) 4.399 2.563 ( -1.566 3.940 -2.830) 5.098 2.568 ( -1.175 4.273 0.022) 4.432 2.576 ( -1.718 2.262 -1.110) 3.050 2.607 ( 0.258 2.025 -1.374) 2.461 2.645 ( 0.364 0.583 0.805) 1.058 2.664 ( -1.785 3.687 1.747) 4.453 2.696 ( -0.762 3.703 0.017) 3.780 2.707 ( 0.104 6.330 -2.095) 6.669 2.719 ( 0.001 3.627 -1.571) 3.953 2.745 ( -2.404 2.933 -1.415) 4.047 2.785 ( -1.086 3.827 -1.503) 4.253 2.804 ( 0.179 5.176 -2.601) 5.796 2.836 ( -2.847 5.149 -0.273) 5.890 2.846 ( -1.432 4.685 -0.211) 4.903 2.928 ( 3.028 1.578 2.788) 4.408 2.952 ( 1.420 1.768 1.572) 2.759 2.994 ( 2.379 0.779 0.195) 2.510 3.027 ( 3.728 -0.521 1.705) 4.132 3.044 ( 0.987 -0.927 -3.816) 4.049 3.094 ( 0.482 -1.539 -2.493) 2.969 3.196 ( 1.667 -1.586 0.934) 2.483 3.238 ( -1.283 -1.028 -3.073) 3.485 3.268 ( 0.787 -2.585 1.355) 3.022 3.320 ( 0.893 -2.116 2.171) 3.160 3.342 ( -0.246 0.350 -5.314) 5.331 3.360 ( -1.524 0.307 -1.175) 1.949 3.451 ( 0.614 -0.515 2.547) 2.670 3.483 ( -0.446 -0.217 0.353) 0.609 3.498 ( -0.934 1.792 3.673) 4.192 3.576 ( -0.212 -3.449 -1.660) 3.834 3.650 ( -2.290 -1.028 3.092) 3.982 3.706 ( -0.201 -0.877 2.736) 2.880 3.711 ( -0.057 0.246 6.351) 6.356 3.741 ( -0.448 0.106 6.221) 6.238 3.764 ( -0.116 -2.218 1.008) 2.439 3.842 ( -0.969 1.789 3.982) 4.471 3.862 ( -1.350 -1.551 -3.126) 3.742 3.867 ( -0.695 0.266 -0.921) 1.184 3.903 ( 0.989 -0.523 -4.695) 4.826 4.022 ( -0.615 2.873 -5.160) 5.938 4.251 ( -1.529 -12.380 1.450) 12.558 4.285 ( -1.484 -11.993 -1.398) 12.165 4.357 ( 0.700 -2.003 0.566) 2.196 4.370 ( 0.861 -2.030 -0.522) 2.266 4.433 ( -5.074 -3.047 -0.040) 5.919 4.440 ( -4.320 -3.048 -0.619) 5.323 4.675 ( -1.445 -3.698 0.898) 4.071 4.692 ( -1.207 -4.743 -0.534) 4.923 4.827 ( 1.671 -1.889 -0.260) 2.535 4.832 ( 2.014 -1.515 -0.614) 2.594 4.880 ( 4.676 -0.440 0.197) 4.701 4.888 ( 5.358 -0.709 -0.489) 5.427 5.040 ( -1.266 0.469 0.173) 1.362 5.044 ( -0.560 0.568 -0.218) 0.827 5.110 ( 3.295 0.505 0.019) 3.333 5.119 ( 2.174 0.142 -0.513) 2.238 5.141 ( 0.181 -2.459 0.227) 2.476 5.151 ( -0.817 -2.704 -0.464) 2.862 5.208 ( 0.436 -0.245 0.963) 1.085 5.224 ( 0.642 0.027 -0.286) 0.704 5.307 ( 8.994 -2.731 0.883) 9.441 5.326 ( 9.546 -2.155 -0.764) 9.817 5.561 ( -2.257 0.470 0.921) 2.482 5.579 ( -0.684 2.018 -0.673) 2.234 5.674 ( 2.760 -4.177 2.835) 5.753 5.751 ( 0.049 -1.049 -3.205) 3.372 5.807 ( 1.031 1.827 -0.109) 2.100 5.813 ( 0.888 1.803 -0.436) 2.056 5.936 ( -1.944 -0.261 0.791) 2.115 5.967 ( -2.538 -1.740 -2.298) 3.840 6.067 ( -8.687 3.236 1.735) 9.431 6.110 ( -7.179 4.922 -2.027) 8.937 6.216 ( -0.763 3.028 1.937) 3.675 6.251 ( 0.404 4.851 -1.215) 5.017 6.307 ( 2.515 1.351 0.856) 2.980 6.323 ( 1.034 3.086 -0.260) 3.265 6.345 ( 1.340 3.587 1.744) 4.208 6.372 ( 2.696 3.184 -0.528) 4.206 6.429 ( 0.361 4.697 1.942) 5.095 6.488 ( -1.186 5.914 -2.662) 6.593 ======================= Grid point 72 (25/42) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 7.401 -15.822 1.874) 17.568 1.247 ( 3.552 -12.099 -5.361) 13.702 1.254 ( 3.264 -13.954 0.582) 14.343 1.337 ( 1.220 -12.270 -3.844) 12.916 1.627 ( -0.007 3.416 1.227) 3.630 1.640 ( -0.066 1.906 -0.416) 1.952 1.666 ( -2.090 -4.627 2.717) 5.758 1.695 ( -1.302 -4.470 1.564) 4.912 1.716 ( -3.227 -1.924 1.585) 4.077 1.734 ( 2.330 -7.288 0.994) 7.715 1.740 ( -2.831 -0.452 -1.752) 3.360 1.774 ( -3.867 -2.049 -3.026) 5.320 1.855 ( -0.295 -1.334 1.038) 1.716 1.871 ( -0.311 0.331 -0.399) 0.604 1.902 ( 0.398 0.507 3.198) 3.262 1.934 ( -1.465 -3.929 -0.321) 4.205 2.024 ( -1.764 -0.707 4.154) 4.568 2.089 ( 1.663 0.821 1.950) 2.691 2.116 ( -0.932 -2.812 1.436) 3.292 2.153 ( -1.879 -0.543 -1.074) 2.232 2.173 ( -0.358 0.373 0.843) 0.989 2.219 ( -0.749 3.477 0.911) 3.672 2.266 ( 2.276 2.250 0.090) 3.202 2.298 ( 3.658 2.671 2.809) 5.329 2.335 ( -0.798 3.195 -1.145) 3.486 2.371 ( 1.504 5.274 -1.662) 5.730 2.442 ( -0.991 5.013 -0.548) 5.139 2.447 ( -1.497 0.019 1.798) 2.339 2.463 ( 0.743 6.070 -1.877) 6.396 2.511 ( 1.101 0.492 -2.561) 2.830 2.525 ( 0.147 2.708 -1.592) 3.145 2.531 ( 0.771 5.539 -0.519) 5.617 2.565 ( -0.524 1.543 0.080) 1.631 2.613 ( -0.397 0.868 1.622) 1.882 2.625 ( -0.838 3.373 -2.944) 4.555 2.645 ( -1.218 2.401 0.421) 2.725 2.668 ( -0.488 1.177 0.465) 1.357 2.680 ( -0.423 3.889 -0.382) 3.930 2.695 ( -1.505 2.849 -2.680) 4.191 2.727 ( 3.590 2.362 -3.916) 5.814 2.793 ( -0.538 -0.235 -0.675) 0.895 2.802 ( -1.361 -0.108 -0.931) 1.653 2.926 ( 2.169 1.176 1.109) 2.705 2.946 ( 1.946 0.257 0.467) 2.018 3.021 ( 0.901 -2.338 0.075) 2.506 3.058 ( 2.702 -0.356 1.675) 3.199 3.078 ( 1.863 -1.422 -4.026) 4.658 3.117 ( -1.539 -1.220 -0.923) 2.170 3.210 ( 1.184 1.011 -1.609) 2.239 3.238 ( -3.370 0.298 -2.605) 4.270 3.304 ( -1.976 -0.258 0.473) 2.048 3.317 ( -1.695 -0.631 -0.692) 1.936 3.351 ( 0.277 -0.009 0.412) 0.496 3.365 ( 1.046 -0.216 -1.394) 1.756 3.463 ( 0.281 -0.424 0.907) 1.040 3.476 ( 0.092 0.552 0.328) 0.649 3.527 ( 0.672 -4.256 6.601) 7.883 3.643 ( 0.134 -3.112 -1.798) 3.597 3.665 ( -0.872 -0.215 5.560) 5.632 3.704 ( 1.334 0.076 6.647) 6.780 3.714 ( -2.187 -1.214 2.253) 3.367 3.742 ( -0.239 -0.501 5.191) 5.221 3.794 ( 0.778 1.478 6.935) 7.133 3.815 ( -1.768 -3.040 -1.402) 3.786 3.852 ( -0.002 1.484 -2.306) 2.742 3.889 ( -0.708 -1.278 -5.036) 5.244 3.910 ( -0.120 -0.033 -4.711) 4.712 3.965 ( 0.950 3.039 -5.620) 6.459 4.364 ( -1.732 -1.411 0.089) 2.236 4.367 ( -1.114 -0.955 -0.180) 1.478 4.461 ( -3.115 -6.155 0.263) 6.904 4.474 ( -2.285 -3.892 -0.891) 4.601 4.513 ( 0.862 -8.148 1.390) 8.310 4.545 ( 0.894 -10.002 -1.192) 10.112 4.721 ( -0.023 -1.609 1.668) 2.318 4.757 ( -0.444 -2.067 -1.342) 2.504 4.857 ( 0.992 -1.262 0.180) 1.615 4.861 ( 1.161 -1.182 -0.179) 1.666 4.964 ( 2.519 -4.215 -0.591) 4.946 4.965 ( 2.766 -4.290 -0.633) 5.144 5.028 ( -0.296 -0.209 0.273) 0.454 5.035 ( 0.746 -0.060 -0.358) 0.829 5.111 ( 3.053 1.115 -0.032) 3.250 5.120 ( 1.239 0.723 -0.737) 1.613 5.179 ( -1.497 -1.631 0.235) 2.226 5.185 ( -1.574 -1.727 -0.112) 2.340 5.210 ( 1.372 0.322 0.755) 1.598 5.219 ( 1.474 0.643 0.154) 1.616 5.370 ( 2.993 5.219 0.795) 6.069 5.388 ( 2.855 4.863 -0.697) 5.682 5.505 ( 5.668 0.077 0.384) 5.681 5.513 ( 6.872 1.146 -0.293) 6.973 5.732 ( -0.329 -0.811 0.893) 1.250 5.748 ( -1.888 0.348 -0.401) 1.961 5.820 ( 0.472 -0.762 0.191) 0.917 5.825 ( -1.176 -1.146 -0.160) 1.650 5.909 ( -5.363 2.302 1.019) 5.924 5.934 ( -5.362 2.301 -1.120) 5.941 5.990 ( -4.321 -1.717 2.098) 5.101 6.049 ( -2.764 -3.472 -3.005) 5.360 6.153 ( -0.720 4.141 0.353) 4.218 6.158 ( -0.583 3.842 -0.042) 3.886 6.236 ( -0.173 4.908 1.305) 5.082 6.255 ( 2.107 5.907 -0.371) 6.283 6.318 ( 0.265 0.555 1.630) 1.742 6.335 ( 1.979 2.370 0.887) 3.212 6.374 ( 3.180 2.405 -0.857) 4.078 6.397 ( -2.020 2.353 -2.261) 3.838 ======================= Grid point 73 (26/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 2.817 -6.835 0.085) 7.393 1.429 ( -2.817 6.835 0.085) 7.393 1.448 ( -0.605 -4.160 -1.312) 4.404 1.448 ( 0.605 4.160 -1.312) 4.404 1.508 ( 0.114 -1.182 -1.720) 2.090 1.508 ( -0.114 1.182 -1.720) 2.090 1.714 ( -0.611 -2.807 0.412) 2.902 1.714 ( 0.611 2.807 0.412) 2.902 1.723 ( 1.157 -1.586 -0.144) 1.968 1.723 ( -1.157 1.586 -0.144) 1.968 1.825 ( -0.838 -3.763 2.361) 4.521 1.825 ( 0.838 3.763 2.361) 4.521 1.854 ( -0.489 -2.370 -0.348) 2.444 1.854 ( 0.489 2.370 -0.348) 2.444 1.951 ( -2.503 -5.730 3.358) 7.097 1.951 ( 2.503 5.730 3.358) 7.097 2.036 ( -5.027 -6.805 -3.528) 9.167 2.036 ( 5.027 6.805 -3.528) 9.167 2.140 ( -1.828 -0.946 4.068) 4.559 2.140 ( 1.828 0.946 4.068) 4.559 2.189 ( -1.321 -1.179 1.889) 2.589 2.189 ( 1.321 1.179 1.889) 2.589 2.259 ( 0.141 -2.789 -0.330) 2.812 2.259 ( -0.141 2.789 -0.330) 2.812 2.299 ( -1.570 -2.448 0.280) 2.921 2.299 ( 1.570 2.448 0.280) 2.921 2.381 ( -0.914 -0.983 -1.627) 2.110 2.381 ( 0.914 0.983 -1.627) 2.110 2.466 ( -1.752 -2.365 -1.876) 3.490 2.466 ( 1.752 2.365 -1.876) 3.490 2.507 ( -1.098 -0.359 0.568) 1.287 2.507 ( 1.098 0.359 0.568) 1.287 2.583 ( 1.457 -1.467 -1.466) 2.534 2.583 ( -1.457 1.467 -1.466) 2.534 2.606 ( -0.680 -1.366 -1.848) 2.396 2.606 ( 0.680 1.366 -1.848) 2.396 2.646 ( -0.044 -1.888 1.479) 2.399 2.646 ( 0.044 1.888 1.479) 2.399 2.697 ( -2.660 -2.795 -1.790) 4.253 2.697 ( 2.660 2.795 -1.790) 4.253 2.801 ( -0.178 -0.095 0.085) 0.218 2.801 ( 0.178 0.095 0.085) 0.218 2.934 ( -0.364 -0.661 -1.540) 1.715 2.934 ( 0.364 0.661 -1.540) 1.715 3.067 ( -1.145 -1.321 0.133) 1.753 3.067 ( 1.145 1.321 0.133) 1.753 3.109 ( -1.790 0.204 -0.384) 1.842 3.109 ( 1.790 -0.204 -0.384) 1.842 3.208 ( -2.869 -0.241 -1.522) 3.257 3.208 ( 2.869 0.241 -1.522) 3.257 3.297 ( -0.786 -0.987 -1.276) 1.795 3.297 ( 0.786 0.987 -1.276) 1.795 3.368 ( -1.255 -1.214 -0.057) 1.747 3.368 ( 1.255 1.214 -0.057) 1.747 3.469 ( -0.726 -0.357 0.129) 0.820 3.469 ( 0.726 0.357 0.129) 0.820 3.611 ( -0.066 -4.148 6.913) 8.062 3.611 ( 0.066 4.148 6.913) 8.062 3.694 ( -0.784 -1.716 1.686) 2.530 3.694 ( 0.784 1.716 1.686) 2.530 3.739 ( -1.835 -1.611 6.064) 6.537 3.739 ( 1.835 1.611 6.064) 6.537 3.810 ( 0.001 -2.634 0.224) 2.644 3.810 ( -0.001 2.634 0.224) 2.644 3.867 ( -1.767 -3.246 -3.189) 4.881 3.867 ( 1.767 3.246 -3.189) 4.881 3.928 ( -2.734 -2.419 -5.699) 6.767 3.928 ( 2.734 2.419 -5.699) 6.767 4.372 ( -0.601 -0.260 0.043) 0.656 4.372 ( 0.601 0.260 0.043) 0.656 4.501 ( 0.005 -0.162 -0.572) 0.595 4.501 ( -0.005 0.162 -0.572) 0.595 4.637 ( -0.227 -2.292 1.076) 2.543 4.637 ( 0.227 2.292 1.076) 2.543 4.752 ( 0.275 -2.021 -0.610) 2.129 4.752 ( -0.275 2.021 -0.610) 2.129 4.877 ( -0.234 -0.225 0.078) 0.334 4.877 ( 0.234 0.225 0.078) 0.334 5.009 ( -0.051 -0.309 -0.217) 0.381 5.009 ( 0.051 0.309 -0.217) 0.381 5.056 ( -1.538 -0.115 -1.111) 1.901 5.056 ( 1.538 0.115 -1.111) 1.901 5.154 ( -1.344 0.094 0.568) 1.462 5.154 ( 1.344 -0.094 0.568) 1.462 5.173 ( 1.052 -1.158 -0.391) 1.613 5.173 ( -1.052 1.158 -0.391) 1.613 5.230 ( 0.634 -3.753 1.042) 3.946 5.230 ( -0.634 3.753 1.042) 3.946 5.246 ( 0.932 -4.654 -0.367) 4.761 5.246 ( -0.932 4.654 -0.367) 4.761 5.587 ( -0.852 -0.414 0.010) 0.947 5.587 ( 0.852 0.414 0.010) 0.947 5.707 ( -0.647 0.028 0.141) 0.663 5.707 ( 0.647 -0.028 0.141) 0.663 5.801 ( -0.641 -0.620 0.043) 0.892 5.801 ( 0.641 0.620 0.043) 0.892 5.905 ( 0.050 -0.233 -0.033) 0.241 5.905 ( -0.050 0.233 -0.033) 0.241 6.054 ( -0.705 -3.963 1.956) 4.475 6.054 ( 0.705 3.963 1.956) 4.475 6.110 ( 0.265 -1.065 -1.547) 1.896 6.110 ( -0.265 1.065 -1.547) 1.896 6.181 ( -0.732 -1.054 -0.202) 1.299 6.181 ( 0.732 1.054 -0.202) 1.299 6.315 ( -2.649 -1.236 1.428) 3.253 6.315 ( 2.649 1.236 1.428) 3.253 6.368 ( -3.376 -0.690 -1.614) 3.805 6.368 ( 3.376 0.690 -1.614) 3.805 ======================= Grid point 79 (27/42) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 15.295 0.000 12.783) 19.933 0.497 ( 13.843 0.000 14.168) 19.808 0.735 ( 13.684 0.000 -10.004) 16.951 0.787 ( 9.007 0.000 -10.924) 14.158 0.812 ( 12.205 0.000 27.880) 30.435 1.371 ( -0.068 -0.000 -18.841) 18.841 1.474 ( -3.171 -0.000 5.212) 6.101 1.554 ( -4.520 -0.000 1.727) 4.839 1.574 ( -3.563 -0.000 -1.947) 4.060 1.649 ( -3.329 -0.000 -9.836) 10.384 1.827 ( -6.860 -0.000 4.142) 8.013 1.847 ( -1.710 -0.000 5.857) 6.102 1.941 ( -8.387 -0.000 -4.805) 9.666 1.947 ( -2.330 -0.000 2.627) 3.511 1.988 ( 3.198 0.000 -6.927) 7.630 1.994 ( 2.191 0.000 2.316) 3.188 2.020 ( -1.359 -0.000 -2.523) 2.865 2.046 ( 0.967 0.000 -2.021) 2.240 2.054 ( 4.295 0.000 5.186) 6.733 2.164 ( 3.068 0.000 -0.817) 3.175 2.174 ( -1.128 -0.000 0.977) 1.492 2.207 ( 3.574 0.000 -5.409) 6.483 2.241 ( 3.962 0.000 -0.519) 3.996 2.248 ( 3.146 0.000 -3.850) 4.971 2.297 ( 3.362 0.000 3.095) 4.570 2.371 ( 2.242 0.000 -2.153) 3.109 2.398 ( 0.821 0.000 0.609) 1.022 2.452 ( -1.061 -0.000 -3.875) 4.017 2.534 ( -0.128 -0.000 9.184) 9.185 2.553 ( -0.234 -0.000 0.633) 0.675 2.584 ( 1.436 0.000 1.364) 1.981 2.608 ( -0.577 -0.000 0.170) 0.602 2.675 ( 0.542 0.000 -2.277) 2.340 2.718 ( -3.682 -0.000 -6.183) 7.197 2.750 ( 2.498 0.000 3.410) 4.227 2.778 ( -0.739 -0.000 3.861) 3.931 2.825 ( -0.442 -0.000 -1.728) 1.784 2.852 ( -0.449 -0.000 1.893) 1.945 2.865 ( 1.501 0.000 -4.529) 4.771 2.936 ( -1.841 -0.000 -1.441) 2.338 2.960 ( 0.118 0.000 -1.025) 1.031 2.983 ( -1.664 -0.000 7.921) 8.094 3.004 ( -2.680 -0.000 2.137) 3.428 3.026 ( 1.665 0.000 2.255) 2.804 3.029 ( -1.868 -0.000 2.031) 2.759 3.088 ( 1.674 0.000 -2.443) 2.961 3.132 ( 3.588 0.000 -3.606) 5.087 3.132 ( -1.526 -0.000 -0.283) 1.551 3.181 ( 0.355 0.000 -0.183) 0.399 3.216 ( 2.142 0.000 -4.113) 4.638 3.251 ( 3.237 0.000 2.201) 3.914 3.269 ( -1.257 -0.000 0.619) 1.401 3.334 ( -1.785 -0.000 -2.918) 3.420 3.355 ( -0.678 -0.000 -4.576) 4.626 3.448 ( -1.504 -0.000 3.225) 3.558 3.479 ( -0.302 -0.000 0.463) 0.553 3.553 ( -1.766 -0.000 1.628) 2.402 3.582 ( -4.897 -0.000 1.292) 5.065 3.650 ( -2.104 -0.000 3.822) 4.363 3.661 ( -3.433 -0.000 5.676) 6.633 3.707 ( 2.313 0.000 9.945) 10.210 3.710 ( -1.900 -0.000 -1.944) 2.718 3.783 ( 2.149 0.000 -0.153) 2.154 3.815 ( -1.976 -0.000 -3.526) 4.042 3.832 ( -0.669 -0.000 -6.062) 6.099 3.872 ( 0.572 0.000 -4.491) 4.527 3.934 ( -2.985 -0.000 4.592) 5.477 3.967 ( -0.683 -0.000 -0.770) 1.029 3.998 ( -8.602 -0.000 6.877) 11.013 4.103 ( -3.554 -0.000 -2.437) 4.309 4.297 ( 0.737 0.000 0.744) 1.047 4.316 ( 0.695 0.000 -0.876) 1.118 4.401 ( -10.628 -0.000 0.166) 10.629 4.408 ( -10.503 -0.000 -0.399) 10.510 4.569 ( 0.049 0.000 0.298) 0.302 4.576 ( 0.058 0.000 -0.274) 0.280 4.777 ( 4.914 0.000 0.594) 4.950 4.802 ( 4.212 0.000 -1.403) 4.440 4.937 ( 0.909 0.000 0.022) 0.910 4.946 ( 0.546 0.000 -0.794) 0.963 5.005 ( -0.919 -0.000 0.619) 1.107 5.013 ( -1.615 -0.000 -0.011) 1.615 5.086 ( 1.691 0.000 0.182) 1.700 5.087 ( 1.697 0.000 0.115) 1.701 5.117 ( 4.647 0.000 -0.778) 4.712 5.117 ( 2.811 0.000 -0.913) 2.955 5.181 ( 3.450 0.000 1.285) 3.682 5.198 ( 4.510 0.000 -0.212) 4.515 5.274 ( 12.860 0.000 3.952) 13.454 5.391 ( -0.705 -0.000 -0.091) 0.711 5.403 ( -2.674 -0.000 -0.375) 2.700 5.434 ( 22.899 0.000 -12.496) 26.087 5.595 ( 3.780 0.000 0.884) 3.882 5.619 ( 4.612 0.000 -0.995) 4.718 5.916 ( -0.402 -0.000 0.024) 0.402 5.917 ( -0.571 -0.000 -0.119) 0.583 5.939 ( -1.891 -0.000 0.265) 1.910 5.941 ( -2.290 -0.000 0.076) 2.291 6.142 ( -7.879 -0.000 2.460) 8.254 6.210 ( -5.833 -0.000 -3.364) 6.734 6.293 ( -4.601 -0.000 1.896) 4.977 6.316 ( 3.206 0.000 1.000) 3.359 6.334 ( -0.582 -0.000 -0.222) 0.623 6.373 ( 4.743 0.000 -2.188) 5.224 6.443 ( 2.463 0.000 0.624) 2.541 6.450 ( 1.135 0.000 -0.112) 1.140 6.582 ( -3.794 -0.000 3.931) 5.463 6.646 ( -1.280 -0.000 -2.115) 2.472 ======================= Grid point 80 (28/42) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 12.698 -7.068 11.192) 18.343 0.675 ( 10.018 -10.978 11.076) 18.535 0.851 ( 9.907 -6.401 -8.439) 14.503 0.961 ( 9.989 -7.541 -12.811) 17.910 1.109 ( 16.802 -16.946 14.817) 28.090 1.414 ( 2.148 -4.936 -8.716) 10.244 1.482 ( -7.421 -4.424 2.179) 8.910 1.558 ( -6.289 -2.007 -3.644) 7.541 1.563 ( -1.740 -2.811 1.627) 3.685 1.634 ( -3.514 -1.082 -4.540) 5.842 1.793 ( -7.249 -1.262 2.484) 7.766 1.836 ( -1.030 1.266 4.921) 5.185 1.872 ( -3.876 2.714 -1.362) 4.924 1.916 ( -3.488 1.060 0.102) 3.647 1.951 ( -0.832 1.049 1.623) 2.104 1.987 ( 2.558 3.915 -2.270) 5.198 2.001 ( 1.399 3.523 -2.350) 4.460 2.028 ( -1.705 -1.180 -3.464) 4.037 2.084 ( 2.426 -0.359 4.249) 4.907 2.143 ( 2.744 1.890 4.021) 5.222 2.186 ( 1.915 -0.372 -1.626) 2.540 2.228 ( 2.963 -1.319 -2.753) 4.254 2.280 ( 2.896 -1.328 -1.433) 3.494 2.287 ( 1.900 -1.013 0.921) 2.342 2.327 ( 2.231 -3.740 -3.601) 5.651 2.402 ( 2.416 0.321 -5.332) 5.862 2.455 ( -2.132 -2.063 4.461) 5.358 2.524 ( -1.595 -5.808 -1.198) 6.141 2.537 ( -0.880 -0.118 4.488) 4.575 2.568 ( -0.544 -1.830 -2.296) 2.986 2.589 ( -1.814 0.715 0.652) 2.056 2.624 ( 2.082 -1.717 3.865) 4.713 2.667 ( -0.534 1.236 -2.939) 3.233 2.717 ( -1.367 -0.036 -0.344) 1.410 2.731 ( -3.402 2.786 1.535) 4.657 2.750 ( -1.576 3.577 1.008) 4.037 2.784 ( -0.229 2.165 -2.802) 3.548 2.789 ( -1.433 3.442 -2.388) 4.427 2.858 ( 0.241 4.286 -1.413) 4.519 2.875 ( -0.644 3.764 -1.339) 4.047 2.919 ( -0.955 4.265 3.285) 5.468 2.958 ( 1.586 2.614 0.253) 3.068 2.967 ( -0.358 2.023 2.499) 3.235 3.013 ( 1.561 0.124 1.631) 2.262 3.021 ( 0.345 4.633 -0.809) 4.716 3.059 ( 2.430 1.420 0.169) 2.820 3.101 ( 2.626 2.166 -3.482) 4.869 3.111 ( 1.019 3.158 -0.744) 3.401 3.171 ( 0.495 -1.127 1.140) 1.678 3.223 ( 1.842 0.497 -3.496) 3.983 3.262 ( -0.026 -0.079 1.754) 1.756 3.293 ( 3.015 -1.152 0.441) 3.257 3.332 ( -1.640 -0.815 -2.701) 3.263 3.359 ( -0.798 -0.244 -4.248) 4.329 3.442 ( -0.895 -0.449 3.140) 3.296 3.476 ( -0.668 -0.165 0.937) 1.162 3.519 ( -2.048 0.685 0.814) 2.308 3.538 ( -1.630 1.040 -0.078) 1.935 3.624 ( -3.976 0.162 3.723) 5.450 3.677 ( -0.194 -2.345 7.374) 7.741 3.701 ( -2.031 -0.159 -1.282) 2.407 3.734 ( 1.367 -0.984 8.416) 8.583 3.762 ( 0.241 1.565 1.790) 2.390 3.809 ( -3.663 -1.346 -3.427) 5.194 3.840 ( -0.624 -0.984 -5.365) 5.490 3.887 ( -0.031 0.035 1.165) 1.166 3.896 ( -0.670 0.731 3.815) 3.941 4.035 ( 0.462 -6.127 -0.787) 6.194 4.059 ( -3.085 -3.911 -2.051) 5.387 4.078 ( -1.929 -5.745 -1.614) 6.271 4.320 ( -3.525 -1.367 0.344) 3.796 4.331 ( -5.617 -1.502 -0.674) 5.853 4.352 ( -4.707 -1.752 0.280) 5.031 4.361 ( -2.822 -2.437 -0.489) 3.760 4.601 ( -0.339 -3.093 0.362) 3.133 4.608 ( -0.350 -3.263 -0.252) 3.292 4.814 ( 3.174 -1.075 0.009) 3.351 4.829 ( 3.250 -0.529 -1.220) 3.512 4.920 ( 2.036 1.521 0.071) 2.542 4.925 ( 2.012 1.374 -0.342) 2.460 5.022 ( -2.004 -1.406 0.352) 2.473 5.027 ( -1.629 -1.925 -0.078) 2.522 5.106 ( 1.421 -0.572 0.215) 1.547 5.109 ( 1.224 -0.923 0.003) 1.534 5.144 ( 4.044 -0.475 -0.567) 4.111 5.145 ( 3.438 -0.325 -0.635) 3.512 5.218 ( 6.141 -0.218 1.271) 6.275 5.238 ( 5.779 -0.134 -0.422) 5.796 5.344 ( 11.045 -0.064 2.107) 11.245 5.377 ( 6.574 0.409 -0.839) 6.640 5.464 ( -0.818 -6.087 2.787) 6.745 5.560 ( 4.189 -1.175 -4.799) 6.478 5.645 ( 5.106 -2.332 1.863) 5.914 5.720 ( 5.965 -3.917 -5.900) 9.259 5.873 ( -1.211 3.542 0.136) 3.746 5.877 ( -0.471 3.411 -0.255) 3.453 5.924 ( -2.803 0.142 0.189) 2.813 5.929 ( -3.138 -0.360 -0.260) 3.169 6.070 ( -8.753 2.425 2.669) 9.466 6.145 ( -6.253 3.112 -3.891) 7.995 6.241 ( -4.929 1.900 2.830) 5.993 6.295 ( -3.886 1.584 -2.095) 4.690 6.349 ( 4.530 0.653 1.543) 4.830 6.385 ( 4.180 1.727 -1.407) 4.736 6.425 ( 1.795 3.156 1.684) 4.002 6.442 ( 2.222 2.075 -0.239) 3.050 6.511 ( -1.598 4.217 3.715) 5.843 6.588 ( -1.323 4.892 -2.790) 5.785 ======================= Grid point 81 (29/42) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 10.636 -14.485 4.953) 18.641 0.982 ( 7.627 -15.236 5.276) 17.836 1.081 ( 7.571 -11.429 -7.636) 15.692 1.143 ( 5.248 -8.382 -10.251) 14.244 1.486 ( 6.072 -12.833 6.113) 15.457 1.531 ( -7.183 -5.953 0.382) 9.337 1.561 ( -5.170 -9.264 -1.783) 10.758 1.591 ( -3.036 -5.367 -2.827) 6.784 1.628 ( -1.071 -4.151 1.443) 4.523 1.658 ( -1.390 -4.021 -0.464) 4.279 1.754 ( -0.726 4.955 3.083) 5.881 1.790 ( -0.962 1.702 0.633) 2.055 1.830 ( -0.704 -0.340 1.864) 2.021 1.892 ( -2.878 -0.514 0.771) 3.023 1.917 ( 1.188 4.361 -1.622) 4.802 1.937 ( 1.798 1.968 1.706) 3.165 1.963 ( -2.716 -2.167 2.335) 4.186 2.055 ( -0.869 -2.429 -2.380) 3.510 2.101 ( 1.232 -0.616 2.236) 2.626 2.149 ( 3.724 0.516 2.299) 4.407 2.199 ( 0.976 0.604 -1.348) 1.770 2.248 ( -0.238 0.785 -3.757) 3.846 2.304 ( 1.575 -0.360 3.795) 4.124 2.339 ( 4.305 -1.082 2.343) 5.019 2.390 ( 1.028 0.288 -2.130) 2.383 2.405 ( -1.193 0.287 -0.675) 1.401 2.456 ( 0.056 -0.910 1.138) 1.458 2.509 ( -2.424 1.465 -0.243) 2.843 2.532 ( -2.865 2.621 -0.064) 3.883 2.554 ( -0.701 2.598 -1.608) 3.135 2.562 ( -0.323 3.656 0.828) 3.762 2.610 ( 0.113 3.313 -1.766) 3.756 2.634 ( -1.569 3.837 0.533) 4.179 2.644 ( -1.543 1.379 1.769) 2.723 2.683 ( -2.210 0.864 1.955) 3.075 2.698 ( -1.169 4.640 -3.685) 6.040 2.715 ( 0.037 5.633 -3.997) 6.908 2.738 ( 0.182 -1.162 -1.552) 1.947 2.772 ( -0.324 4.804 0.097) 4.816 2.790 ( -1.686 4.896 -1.090) 5.291 2.797 ( -3.298 5.676 0.062) 6.565 2.848 ( 1.721 5.087 -4.612) 7.079 2.967 ( 3.590 0.857 2.194) 4.294 2.973 ( 1.479 1.005 2.916) 3.421 3.028 ( 2.631 1.980 -0.477) 3.327 3.055 ( 1.217 -1.209 -4.310) 4.639 3.083 ( 4.312 0.858 1.229) 4.565 3.101 ( 0.351 0.001 -0.313) 0.470 3.201 ( -1.372 -1.653 -0.276) 2.165 3.232 ( 0.582 0.293 -2.741) 2.817 3.268 ( -0.409 -1.091 0.633) 1.326 3.315 ( -1.269 1.394 -2.151) 2.860 3.349 ( 1.107 -1.672 -0.094) 2.008 3.360 ( 1.454 -0.915 -1.944) 2.595 3.448 ( -0.852 -0.925 3.124) 3.368 3.485 ( -0.815 0.866 1.876) 2.221 3.489 ( 1.017 -0.968 2.865) 3.191 3.574 ( -0.150 -3.800 -2.775) 4.708 3.617 ( -2.526 -2.163 3.644) 4.933 3.692 ( -1.777 -0.260 -0.863) 1.992 3.714 ( 0.397 -0.923 6.688) 6.763 3.733 ( -0.889 0.243 3.726) 3.839 3.764 ( 0.304 -1.083 4.628) 4.762 3.822 ( -4.192 -2.507 -3.678) 6.115 3.835 ( -0.479 1.638 5.359) 5.624 3.866 ( 0.177 -0.103 -0.600) 0.634 3.920 ( 1.522 -0.694 -4.513) 4.813 4.012 ( -0.933 1.990 -5.221) 5.665 4.234 ( -1.186 -11.860 1.441) 12.006 4.267 ( -1.688 -10.603 -1.331) 10.819 4.306 ( -7.364 -2.882 0.552) 7.927 4.327 ( -5.893 -4.137 -1.200) 7.300 4.423 ( 2.647 -4.627 0.605) 5.364 4.437 ( 2.843 -4.602 -0.506) 5.432 4.667 ( -0.185 -3.802 0.761) 3.882 4.681 ( -0.806 -4.635 -0.407) 4.722 4.848 ( 1.583 -1.080 -0.340) 1.946 4.855 ( 1.671 -0.492 -0.902) 1.961 4.930 ( 2.771 -1.088 0.079) 2.978 4.937 ( 2.361 -1.024 -0.558) 2.634 5.032 ( -0.339 -0.352 0.663) 0.824 5.045 ( 0.004 -0.486 -0.511) 0.705 5.116 ( 0.074 -0.131 0.443) 0.468 5.124 ( -0.110 -0.244 -0.272) 0.381 5.166 ( 0.844 -0.274 -0.342) 0.951 5.167 ( 0.833 -0.126 -0.386) 0.926 5.254 ( 8.106 1.255 0.857) 8.247 5.265 ( 6.965 1.346 -0.097) 7.095 5.425 ( 8.536 -1.314 0.774) 8.671 5.438 ( 6.707 -1.342 -0.369) 6.850 5.544 ( 0.672 -1.636 1.966) 2.644 5.591 ( 3.956 0.995 -1.931) 4.513 5.709 ( 2.730 -0.881 1.892) 3.437 5.751 ( -0.106 1.969 -1.388) 2.411 5.812 ( -0.361 0.915 0.471) 1.090 5.831 ( 1.253 1.001 -1.127) 1.961 5.902 ( -3.604 -0.079 0.345) 3.621 5.915 ( -5.667 -0.201 -0.820) 5.729 5.957 ( -8.596 2.405 2.078) 9.165 6.032 ( -4.923 3.982 -4.231) 7.615 6.174 ( -4.938 1.717 2.424) 5.763 6.224 ( -3.765 3.098 -1.902) 5.234 6.340 ( 0.550 5.920 3.228) 6.765 6.354 ( 3.498 1.938 0.391) 4.018 6.361 ( 1.639 3.558 1.320) 4.134 6.403 ( 2.425 3.419 -0.325) 4.204 6.443 ( 1.643 3.075 -0.488) 3.521 6.470 ( -1.450 6.024 -2.515) 6.687 ======================= Grid point 82 (30/42) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 10.149 -14.256 0.056) 17.500 1.298 ( 5.283 -12.859 0.374) 13.907 1.317 ( 6.103 -10.336 -3.345) 12.461 1.372 ( 4.576 -11.174 -3.050) 12.454 1.603 ( -6.315 -6.011 1.079) 8.785 1.613 ( -2.165 5.339 1.748) 6.020 1.641 ( -2.458 0.520 -1.223) 2.794 1.660 ( -4.627 -4.029 0.802) 6.188 1.676 ( -2.400 2.105 -1.604) 3.573 1.695 ( -6.853 -5.154 -1.718) 8.745 1.707 ( -2.806 -5.529 0.152) 6.202 1.758 ( 0.845 -4.435 -1.267) 4.689 1.859 ( 0.107 0.038 1.313) 1.318 1.881 ( 2.019 0.261 -0.007) 2.035 1.886 ( -2.085 -0.568 3.853) 4.417 1.924 ( -0.398 0.150 0.054) 0.429 2.006 ( -0.742 -2.548 5.222) 5.858 2.099 ( -0.597 -1.582 -1.373) 2.178 2.127 ( 0.339 1.095 0.750) 1.370 2.143 ( 2.252 -0.313 0.731) 2.388 2.178 ( 1.472 0.721 1.906) 2.514 2.211 ( -0.008 2.250 -0.334) 2.275 2.297 ( 2.296 3.103 2.675) 4.697 2.314 ( -0.553 5.032 2.675) 5.726 2.341 ( 1.321 2.993 1.286) 3.515 2.387 ( -0.083 2.967 -1.206) 3.204 2.434 ( 0.358 3.337 1.012) 3.506 2.439 ( 0.434 2.961 0.995) 3.154 2.475 ( 1.507 5.749 -1.890) 6.237 2.512 ( -1.357 1.007 -0.240) 1.707 2.530 ( 0.417 -0.955 -1.391) 1.738 2.542 ( 1.488 3.835 -2.913) 5.040 2.566 ( 0.545 2.046 -0.847) 2.280 2.602 ( -0.912 0.462 -0.612) 1.192 2.615 ( -1.379 2.591 -1.315) 3.216 2.634 ( -0.697 2.206 0.055) 2.314 2.665 ( -1.799 4.393 -2.141) 5.208 2.669 ( -1.773 2.164 -0.939) 2.951 2.673 ( 0.800 1.007 2.177) 2.528 2.764 ( -0.152 -0.104 -3.809) 3.813 2.773 ( -1.402 -1.178 -0.486) 1.895 2.794 ( 1.667 2.668 -3.212) 4.496 2.958 ( 2.094 1.528 1.674) 3.086 2.974 ( 2.813 1.460 -0.311) 3.184 3.035 ( 1.296 -1.108 -0.524) 1.784 3.082 ( 0.625 -1.195 -3.997) 4.219 3.090 ( -0.385 0.319 1.534) 1.614 3.115 ( 1.634 -0.610 0.161) 1.752 3.196 ( -3.051 0.484 -0.925) 3.224 3.228 ( 0.928 0.528 -2.369) 2.599 3.274 ( -1.944 -0.482 -0.934) 2.210 3.292 ( -2.034 -0.877 -1.024) 2.441 3.355 ( 0.253 1.212 0.655) 1.401 3.378 ( 0.972 -0.520 -1.138) 1.585 3.464 ( 0.076 -0.635 1.603) 1.726 3.486 ( 1.335 0.146 0.228) 1.362 3.533 ( 0.168 -3.601 6.759) 7.660 3.639 ( -0.488 -2.850 -2.293) 3.690 3.659 ( -0.091 -0.906 5.807) 5.878 3.682 ( -2.726 -0.551 3.992) 4.865 3.721 ( 1.115 -0.542 4.313) 4.487 3.746 ( 0.705 -1.356 1.031) 1.844 3.793 ( -1.445 -2.177 0.261) 2.626 3.808 ( 0.985 0.810 7.281) 7.392 3.840 ( -3.012 -1.217 -4.115) 5.243 3.868 ( -0.334 -0.349 -1.977) 2.035 3.925 ( 1.528 1.396 -4.508) 4.960 3.978 ( 0.945 1.637 -5.494) 5.810 4.316 ( -4.856 -3.177 0.555) 5.829 4.331 ( -3.895 -2.960 -0.617) 4.931 4.438 ( -0.940 -8.091 0.786) 8.183 4.462 ( -0.060 -5.708 -1.286) 5.851 4.542 ( 3.517 -6.246 1.513) 7.326 4.573 ( 3.460 -7.854 -1.079) 8.650 4.721 ( -0.302 -1.819 1.281) 2.245 4.748 ( -1.390 -2.506 -0.865) 2.994 4.871 ( 1.306 -0.420 -0.116) 1.376 4.876 ( 1.026 -0.733 -0.439) 1.335 4.981 ( 0.259 -2.870 -0.465) 2.919 4.986 ( 0.500 -3.158 -0.855) 3.309 5.032 ( 1.038 0.554 0.473) 1.268 5.045 ( 0.681 0.560 -0.748) 1.157 5.123 ( 0.262 -1.133 0.382) 1.224 5.128 ( -0.126 -1.298 -0.060) 1.305 5.162 ( -1.495 0.182 -0.013) 1.506 5.164 ( -1.825 0.107 -0.106) 1.831 5.267 ( 7.505 2.538 0.646) 7.949 5.275 ( 6.747 2.175 -0.068) 7.089 5.388 ( 0.611 8.955 0.742) 9.006 5.405 ( 0.670 8.621 -0.679) 8.674 5.581 ( 3.908 -1.005 1.258) 4.227 5.607 ( 5.765 0.048 -0.950) 5.843 5.713 ( -3.122 1.716 0.389) 3.584 5.720 ( -1.634 1.408 -0.102) 2.159 5.782 ( -2.491 -0.475 1.411) 2.902 5.814 ( -0.746 0.683 -1.293) 1.642 5.891 ( 1.214 -1.487 0.172) 1.927 5.897 ( -0.398 -1.096 -0.418) 1.238 5.941 ( -3.835 -4.679 2.441) 6.524 6.008 ( -3.500 -2.992 -3.438) 5.747 6.118 ( -3.702 1.421 1.184) 4.138 6.146 ( -1.577 3.345 -1.056) 3.846 6.229 ( -1.292 4.494 3.640) 5.926 6.281 ( 1.583 6.164 0.094) 6.365 6.316 ( 0.090 2.716 -0.608) 2.784 6.347 ( -1.213 2.712 -1.782) 3.465 6.386 ( 1.524 2.594 0.804) 3.115 6.415 ( 2.645 1.935 -1.376) 3.555 ======================= Grid point 83 (31/42) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -3.179 13.210 1.136) 13.634 1.440 ( -0.133 7.024 -1.633) 7.213 1.447 ( -0.198 8.141 -1.811) 8.342 1.468 ( 2.771 -1.036 -1.031) 3.133 1.529 ( 1.747 -4.963 0.087) 5.262 1.557 ( 5.977 -7.535 -2.117) 9.848 1.686 ( -1.572 -3.416 0.426) 3.785 1.703 ( -1.772 -2.633 -1.335) 3.443 1.725 ( -0.353 -2.446 1.368) 2.825 1.736 ( 0.972 -3.393 0.293) 3.542 1.797 ( -2.966 -4.525 2.483) 5.953 1.827 ( -0.626 2.048 1.684) 2.725 1.838 ( -1.969 -2.406 -0.902) 3.236 1.854 ( -0.287 3.281 0.004) 3.293 1.912 ( -1.890 -1.007 0.445) 2.187 1.956 ( -5.497 -6.798 -3.123) 9.283 2.019 ( 5.665 1.126 5.383) 7.896 2.094 ( 3.484 2.870 -1.037) 4.632 2.117 ( -1.364 -1.891 5.036) 5.549 2.153 ( -0.549 -1.894 3.837) 4.314 2.180 ( -0.231 1.132 1.554) 1.937 2.207 ( 1.416 2.964 1.863) 3.776 2.228 ( -2.594 -0.207 -0.601) 2.671 2.281 ( 0.193 1.169 -0.550) 1.307 2.294 ( 2.543 0.555 -2.981) 3.957 2.315 ( 0.289 0.333 -0.592) 0.738 2.390 ( 1.985 1.055 -0.945) 2.438 2.412 ( 2.237 1.375 -2.907) 3.917 2.442 ( -0.851 -2.273 0.812) 2.559 2.467 ( -1.633 1.426 0.565) 2.240 2.501 ( 0.530 0.712 -0.978) 1.321 2.514 ( -0.547 1.507 -1.517) 2.207 2.570 ( 0.004 1.595 -0.096) 1.598 2.596 ( 0.594 -0.764 -1.422) 1.720 2.606 ( 0.824 -2.301 -0.534) 2.502 2.621 ( 0.089 -0.280 -1.621) 1.648 2.635 ( 0.541 0.368 -0.812) 1.043 2.654 ( -2.024 -1.939 -0.151) 2.807 2.664 ( -0.334 -0.036 1.462) 1.500 2.718 ( 0.378 3.015 -1.606) 3.437 2.781 ( -2.305 -0.727 -0.905) 2.581 2.794 ( -0.807 -1.141 -0.950) 1.690 2.932 ( 0.553 1.806 1.140) 2.206 2.961 ( 2.158 1.830 -1.247) 3.092 3.049 ( -0.903 1.182 0.441) 1.552 3.075 ( -0.204 1.462 -1.780) 2.313 3.081 ( -1.540 0.165 -1.600) 2.227 3.122 ( -1.200 -0.452 -3.248) 3.492 3.191 ( 0.844 -1.104 2.201) 2.603 3.240 ( 1.751 -1.142 -0.514) 2.152 3.288 ( -0.505 -1.887 -2.607) 3.258 3.306 ( 0.647 -1.159 -1.712) 2.167 3.354 ( -0.846 -0.766 0.933) 1.474 3.380 ( 0.600 1.050 -0.865) 1.487 3.465 ( -0.030 0.421 0.930) 1.022 3.484 ( 1.568 0.815 -0.650) 1.883 3.608 ( -0.254 0.629 7.041) 7.073 3.615 ( 0.525 -0.607 6.888) 6.934 3.676 ( -2.178 -1.782 5.538) 6.212 3.680 ( -1.833 -0.072 3.916) 4.325 3.740 ( 1.385 0.171 0.288) 1.425 3.765 ( 1.596 1.031 5.736) 6.043 3.807 ( -0.235 0.992 -0.024) 1.019 3.817 ( 0.755 -0.628 -0.027) 0.983 3.846 ( -1.530 -2.899 -2.174) 3.933 3.885 ( 0.331 1.477 -4.040) 4.314 3.897 ( -1.226 -1.500 -4.817) 5.192 3.956 ( 1.697 1.909 -5.857) 6.389 4.346 ( -2.584 -2.276 0.610) 3.497 4.359 ( -1.801 -1.719 -0.459) 2.531 4.514 ( 1.372 -0.765 -0.520) 1.654 4.517 ( 1.798 -0.341 -0.743) 1.975 4.651 ( 2.280 1.921 1.266) 3.239 4.657 ( 2.830 0.561 1.074) 3.079 4.740 ( -1.869 1.539 -0.224) 2.432 4.753 ( -0.106 -2.464 -1.044) 2.678 4.875 ( -0.039 0.673 0.113) 0.684 4.878 ( -0.032 0.878 -0.183) 0.897 5.012 ( 0.692 0.740 -0.225) 1.038 5.013 ( -0.376 0.457 -0.281) 0.655 5.037 ( -0.391 -1.418 0.278) 1.498 5.064 ( -0.603 -2.060 -2.056) 2.973 5.103 ( -3.658 4.717 0.276) 5.975 5.108 ( -3.661 4.705 -0.130) 5.963 5.210 ( 1.423 -6.487 0.744) 6.683 5.225 ( 3.201 -4.640 -0.344) 5.647 5.226 ( -0.095 4.306 0.763) 4.375 5.240 ( -0.166 5.057 -0.425) 5.078 5.258 ( 4.498 1.471 0.897) 4.817 5.271 ( 3.625 1.339 -0.257) 3.873 5.509 ( -8.388 4.389 0.613) 9.487 5.523 ( -7.636 5.343 -0.600) 9.339 5.723 ( 1.071 -1.462 0.455) 1.868 5.732 ( 1.268 -1.754 -0.286) 2.183 5.841 ( 5.390 -1.677 0.670) 5.684 5.854 ( 5.909 -1.300 -0.384) 6.062 5.910 ( 1.254 0.056 0.214) 1.273 5.914 ( 1.843 -0.697 -0.107) 1.974 6.024 ( -3.667 -5.233 1.430) 6.548 6.046 ( -2.616 -2.437 0.385) 3.596 6.101 ( -0.441 0.304 -0.762) 0.931 6.103 ( -1.145 -1.458 -0.550) 1.934 6.182 ( 0.234 -0.138 1.207) 1.237 6.203 ( 2.883 1.774 -0.638) 3.445 6.281 ( -2.365 0.014 0.104) 2.367 6.306 ( -4.005 -0.370 -1.450) 4.276 6.357 ( 1.484 1.693 2.021) 3.026 6.404 ( 2.132 0.834 -1.968) 3.019 ======================= Grid point 84 (32/42) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -2.715 16.713 2.981) 17.192 1.212 ( -1.564 11.508 -9.345) 14.907 1.236 ( -0.454 15.750 3.830) 16.216 1.333 ( 0.168 12.997 -4.380) 13.716 1.623 ( -0.276 -1.764 1.114) 2.104 1.628 ( -1.218 3.894 1.742) 4.436 1.679 ( 0.368 4.325 1.769) 4.687 1.692 ( -1.282 11.699 2.471) 12.026 1.718 ( 0.396 2.392 1.518) 2.860 1.750 ( 2.081 0.409 1.167) 2.421 1.770 ( 0.663 -2.086 -1.982) 2.953 1.804 ( 2.665 -1.846 -1.638) 3.632 1.852 ( -2.449 -2.818 1.673) 4.091 1.871 ( -0.093 -0.466 -0.391) 0.616 1.901 ( 0.959 2.603 0.039) 2.774 1.940 ( -0.340 2.446 -1.672) 2.982 2.052 ( 2.617 2.687 5.752) 6.867 2.088 ( 0.321 0.916 4.265) 4.374 2.122 ( 0.044 2.368 5.048) 5.576 2.175 ( 1.424 0.615 -2.900) 3.288 2.182 ( 0.691 -0.429 -1.494) 1.700 2.213 ( -1.328 -5.608 4.447) 7.279 2.248 ( -2.420 -2.137 3.135) 4.500 2.259 ( -0.199 -1.219 -4.036) 4.221 2.346 ( 0.859 -0.685 -4.124) 4.268 2.361 ( -0.427 -4.500 -5.516) 7.132 2.444 ( -0.081 -2.194 1.742) 2.803 2.450 ( -0.822 -6.427 -0.357) 6.489 2.473 ( 1.454 -3.650 -0.834) 4.017 2.507 ( 0.406 -2.221 -2.788) 3.587 2.517 ( -0.863 -4.808 -0.953) 4.977 2.521 ( -0.784 -3.480 -1.605) 3.911 2.575 ( 0.566 -2.100 2.697) 3.465 2.620 ( 1.865 -2.204 2.073) 3.555 2.643 ( 1.445 -3.144 -1.474) 3.761 2.660 ( 0.413 -1.711 -0.069) 1.762 2.663 ( -2.633 -2.128 0.365) 3.405 2.678 ( 0.792 -2.978 -1.216) 3.312 2.695 ( -0.642 -2.411 -2.772) 3.729 2.702 ( -0.796 -3.686 -3.065) 4.860 2.789 ( -0.466 -1.759 0.204) 1.831 2.814 ( 0.632 -1.387 -1.097) 1.878 2.912 ( -0.245 1.056 1.319) 1.707 2.927 ( -1.018 0.971 0.383) 1.458 3.009 ( -0.927 1.639 2.871) 3.434 3.034 ( -0.940 1.770 -1.004) 2.242 3.062 ( -0.519 1.538 -3.232) 3.617 3.133 ( 0.700 0.132 -6.603) 6.641 3.204 ( 0.074 0.457 2.832) 2.870 3.274 ( 2.382 0.057 -1.447) 2.787 3.303 ( -1.618 0.468 -1.890) 2.531 3.332 ( 0.378 0.264 -2.105) 2.155 3.347 ( -0.331 1.130 0.826) 1.439 3.368 ( 1.158 -0.666 -0.686) 1.502 3.453 ( -0.903 0.446 1.610) 1.899 3.485 ( 0.880 -0.045 -0.894) 1.255 3.520 ( -0.375 4.369 7.614) 8.786 3.638 ( -0.436 2.653 0.543) 2.743 3.676 ( 0.737 -0.343 5.614) 5.672 3.689 ( -1.021 -1.124 8.043) 8.185 3.731 ( 0.485 1.346 -0.484) 1.510 3.751 ( 0.829 0.893 7.647) 7.744 3.789 ( -0.200 -1.050 5.993) 6.088 3.833 ( 0.908 2.807 -1.725) 3.417 3.856 ( 0.825 -1.344 -3.399) 3.747 3.873 ( -1.794 -1.076 -4.164) 4.660 3.925 ( 0.946 2.110 -5.693) 6.145 3.957 ( -0.328 -4.023 -5.543) 6.857 4.363 ( -0.676 -0.512 0.130) 0.858 4.366 ( -0.498 0.190 -0.078) 0.539 4.500 ( 1.997 8.661 0.780) 8.922 4.506 ( 2.028 2.534 -0.607) 3.301 4.514 ( 0.406 5.380 0.171) 5.398 4.543 ( 0.109 11.797 -1.386) 11.878 4.728 ( 0.905 0.728 1.843) 2.178 4.765 ( 0.773 1.582 -1.327) 2.205 4.848 ( -0.300 1.645 0.204) 1.684 4.851 ( -0.334 1.364 -0.041) 1.405 4.926 ( -2.508 6.835 -0.314) 7.287 4.927 ( -2.605 6.459 -0.396) 6.976 5.038 ( 1.371 -0.448 -0.020) 1.442 5.040 ( 1.633 -0.335 -0.091) 1.669 5.068 ( -3.232 -1.560 0.206) 3.594 5.087 ( -3.096 -0.976 -1.406) 3.538 5.195 ( 0.382 0.849 0.436) 1.028 5.204 ( 0.557 0.408 -0.360) 0.779 5.216 ( 2.655 2.529 1.246) 3.873 5.234 ( 2.353 2.076 -0.166) 3.142 5.316 ( -4.509 1.090 0.776) 4.703 5.335 ( -4.099 1.830 -0.861) 4.570 5.465 ( -1.301 -6.791 0.048) 6.915 5.466 ( -1.138 -6.759 -0.011) 6.854 5.734 ( 0.071 1.315 1.418) 1.935 5.764 ( 0.783 -0.766 -1.078) 1.536 5.810 ( -0.714 2.719 0.606) 2.876 5.824 ( -0.371 2.899 -0.554) 2.975 5.962 ( 1.846 0.698 2.075) 2.864 6.009 ( 5.239 -0.593 -1.751) 5.555 6.057 ( 6.247 -4.602 0.593) 7.782 6.079 ( 2.927 0.178 -1.582) 3.332 6.127 ( -4.493 -6.011 0.487) 7.520 6.135 ( -4.538 -3.727 -0.089) 5.873 6.245 ( 0.444 -4.850 0.457) 4.892 6.256 ( 2.905 -3.332 -0.456) 4.443 6.292 ( -2.077 -2.237 0.699) 3.132 6.312 ( -3.186 -2.285 -0.674) 3.979 6.354 ( 0.070 -1.708 2.683) 3.181 6.418 ( 0.976 -1.802 -2.652) 3.352 ======================= Grid point 85 (33/42) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.000 15.562 7.705) 17.365 0.905 ( -0.000 19.124 6.003) 20.044 1.009 ( -0.000 10.137 -13.360) 16.770 1.055 ( -0.000 16.115 -6.676) 17.443 1.318 ( -0.000 21.332 10.470) 23.763 1.491 ( -0.000 8.408 -2.545) 8.784 1.596 ( -0.000 4.574 2.653) 5.287 1.658 ( -0.000 3.757 2.518) 4.523 1.673 ( 0.000 -0.327 -4.239) 4.251 1.735 ( -0.000 6.188 -3.818) 7.271 1.785 ( 0.000 -4.063 3.031) 5.070 1.848 ( -0.000 0.189 1.930) 1.939 1.867 ( 0.000 -4.048 -3.807) 5.557 1.892 ( 0.000 -1.671 -1.433) 2.201 1.908 ( 0.000 -3.454 2.639) 4.346 1.956 ( 0.000 -1.502 -1.478) 2.107 1.984 ( -0.000 3.698 6.450) 7.435 2.056 ( -0.000 1.774 4.539) 4.874 2.089 ( -0.000 0.553 5.708) 5.735 2.154 ( -0.000 2.203 -3.313) 3.979 2.162 ( -0.000 2.307 -6.919) 7.294 2.246 ( -0.000 1.415 -5.190) 5.379 2.254 ( -0.000 1.619 5.424) 5.660 2.268 ( 0.000 -0.634 2.209) 2.298 2.363 ( 0.000 -1.286 -3.467) 3.698 2.378 ( -0.000 3.492 -5.383) 6.416 2.498 ( 0.000 -0.437 2.883) 2.916 2.516 ( 0.000 -3.967 3.002) 4.975 2.576 ( 0.000 -4.959 -0.733) 5.013 2.576 ( 0.000 -3.148 -3.725) 4.877 2.583 ( 0.000 -4.174 -0.377) 4.191 2.618 ( 0.000 -0.753 -3.153) 3.242 2.629 ( 0.000 -0.003 3.204) 3.204 2.678 ( 0.000 -4.041 1.949) 4.486 2.698 ( 0.000 -6.946 1.603) 7.128 2.710 ( 0.000 -2.561 -3.787) 4.572 2.719 ( 0.000 -4.826 -1.575) 5.077 2.775 ( 0.000 -4.007 0.632) 4.057 2.779 ( 0.000 -4.405 -5.432) 6.993 2.801 ( 0.000 -6.225 0.475) 6.244 2.852 ( 0.000 -4.783 0.428) 4.802 2.870 ( 0.000 -5.791 0.803) 5.847 2.897 ( 0.000 -1.226 1.960) 2.312 2.946 ( 0.000 -2.928 -1.311) 3.208 2.977 ( -0.000 1.764 4.602) 4.928 3.001 ( -0.000 0.631 -0.408) 0.752 3.038 ( -0.000 0.373 -3.506) 3.526 3.091 ( -0.000 4.102 -4.513) 6.099 3.183 ( -0.000 1.048 2.505) 2.715 3.253 ( -0.000 1.212 2.125) 2.447 3.254 ( -0.000 2.863 -4.087) 4.990 3.313 ( -0.000 3.199 2.759) 4.225 3.344 ( 0.000 -1.611 -5.288) 5.528 3.375 ( -0.000 0.054 -1.948) 1.949 3.443 ( -0.000 0.148 3.239) 3.243 3.488 ( -0.000 0.087 -0.655) 0.661 3.505 ( 0.000 -2.142 3.763) 4.330 3.577 ( -0.000 3.093 -0.624) 3.155 3.665 ( -0.000 0.456 2.696) 2.734 3.708 ( -0.000 1.149 2.530) 2.779 3.708 ( 0.000 -0.402 8.782) 8.791 3.745 ( 0.000 -0.017 5.930) 5.930 3.764 ( -0.000 2.494 -0.253) 2.507 3.852 ( 0.000 -2.666 6.820) 7.323 3.863 ( -0.000 1.168 -5.200) 5.330 3.873 ( 0.000 -0.090 -1.917) 1.919 3.899 ( -0.000 0.932 -4.929) 5.017 4.026 ( 0.000 -3.202 -5.033) 5.965 4.263 ( -0.000 12.856 1.490) 12.942 4.298 ( -0.000 12.959 -1.367) 13.031 4.345 ( -0.000 1.753 0.491) 1.821 4.356 ( -0.000 1.132 -0.459) 1.221 4.474 ( -0.000 1.625 -0.372) 1.668 4.476 ( -0.000 1.671 -0.491) 1.742 4.694 ( -0.000 3.493 0.723) 3.567 4.706 ( -0.000 4.625 -0.321) 4.636 4.809 ( -0.000 4.495 -0.330) 4.508 4.813 ( -0.000 4.303 -0.531) 4.335 4.844 ( 0.000 -1.155 0.049) 1.156 4.847 ( 0.000 -1.370 -0.110) 1.374 5.061 ( 0.000 -0.502 0.119) 0.516 5.064 ( 0.000 -0.487 -0.089) 0.495 5.071 ( 0.000 -0.647 0.052) 0.649 5.084 ( 0.000 -0.400 -0.853) 0.942 5.157 ( -0.000 2.883 0.395) 2.910 5.166 ( -0.000 2.954 -0.364) 2.976 5.214 ( 0.000 -0.129 0.954) 0.962 5.230 ( -0.000 0.143 -0.243) 0.282 5.232 ( -0.000 3.892 0.613) 3.940 5.249 ( -0.000 4.143 -0.807) 4.221 5.580 ( 0.000 -3.137 0.275) 3.149 5.586 ( 0.000 -3.175 -0.256) 3.185 5.652 ( -0.000 7.201 3.585) 8.044 5.750 ( -0.000 3.481 -4.593) 5.763 5.798 ( 0.000 -2.823 0.508) 2.868 5.809 ( 0.000 -2.334 -0.447) 2.377 5.949 ( -0.000 0.260 0.855) 0.894 5.982 ( -0.000 2.121 -2.536) 3.306 6.150 ( 0.000 -3.136 1.894) 3.663 6.180 ( 0.000 -4.201 -1.016) 4.322 6.187 ( 0.000 -3.977 1.253) 4.170 6.219 ( 0.000 -5.836 -1.454) 6.014 6.303 ( 0.000 -0.241 1.972) 1.986 6.330 ( 0.000 -3.718 0.435) 3.743 6.337 ( 0.000 -4.752 -0.231) 4.757 6.339 ( 0.000 -1.407 -1.343) 1.945 6.429 ( 0.000 -5.365 3.038) 6.165 6.496 ( 0.000 -5.801 -2.663) 6.383 ======================= Grid point 88 (34/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 12.080 0.000 13.988) 18.482 0.703 ( 18.323 0.000 10.115) 20.930 0.921 ( 14.469 0.000 -10.721) 18.008 0.932 ( 13.662 0.000 -9.222) 16.483 1.040 ( 22.592 0.000 15.480) 27.387 1.369 ( -1.194 -0.000 -9.612) 9.686 1.374 ( -11.565 -0.000 3.876) 12.198 1.512 ( -4.946 -0.000 -6.710) 8.335 1.527 ( -0.634 -0.000 3.433) 3.491 1.595 ( -5.715 -0.000 -4.761) 7.439 1.740 ( -4.810 -0.000 1.144) 4.944 1.819 ( -10.564 -0.000 -5.287) 11.813 1.843 ( 0.076 0.000 6.856) 6.856 1.915 ( -2.966 -0.000 1.837) 3.488 1.994 ( -2.321 -0.000 -3.801) 4.453 2.007 ( 0.372 0.000 -5.452) 5.465 2.030 ( 3.275 0.000 2.476) 4.106 2.075 ( 1.819 0.000 -2.880) 3.406 2.093 ( 1.947 0.000 6.202) 6.500 2.168 ( -0.046 -0.000 2.762) 2.762 2.186 ( 1.186 0.000 2.577) 2.837 2.239 ( -0.186 -0.000 -5.896) 5.899 2.273 ( 0.664 0.000 -5.144) 5.187 2.282 ( 2.405 0.000 -1.118) 2.653 2.323 ( -0.264 -0.000 1.451) 1.475 2.398 ( 2.166 0.000 0.635) 2.257 2.416 ( 2.499 0.000 0.012) 2.499 2.444 ( -0.165 -0.000 -5.406) 5.409 2.532 ( -0.018 -0.000 5.680) 5.680 2.566 ( 2.164 0.000 1.828) 2.833 2.581 ( -0.597 -0.000 0.499) 0.778 2.618 ( 1.087 0.000 1.329) 1.717 2.683 ( 0.724 0.000 1.362) 1.542 2.686 ( -1.150 -0.000 -4.649) 4.789 2.740 ( -3.784 -0.000 1.936) 4.250 2.790 ( 1.950 0.000 1.641) 2.549 2.807 ( -1.851 -0.000 -2.376) 3.012 2.865 ( 2.650 0.000 2.205) 3.448 2.886 ( 0.959 0.000 -5.754) 5.833 2.907 ( -1.217 -0.000 0.964) 1.552 2.950 ( -4.607 -0.000 -1.605) 4.878 2.964 ( -1.310 -0.000 7.796) 7.906 2.983 ( 2.493 0.000 -6.189) 6.672 3.022 ( -0.521 -0.000 4.175) 4.207 3.046 ( 1.753 0.000 1.222) 2.137 3.099 ( -0.126 -0.000 -3.037) 3.039 3.125 ( 0.750 0.000 1.671) 1.831 3.172 ( 3.084 0.000 -3.028) 4.322 3.195 ( 1.868 0.000 0.575) 1.954 3.239 ( 0.798 0.000 -4.568) 4.637 3.248 ( -2.052 -0.000 0.914) 2.246 3.298 ( 4.012 0.000 0.998) 4.134 3.311 ( -1.533 -0.000 -3.186) 3.536 3.358 ( 1.643 0.000 -2.591) 3.068 3.420 ( -2.736 -0.000 3.118) 4.148 3.469 ( -1.308 -0.000 -0.353) 1.354 3.527 ( -2.203 -0.000 1.297) 2.556 3.536 ( -2.274 -0.000 1.610) 2.786 3.601 ( -4.379 -0.000 3.794) 5.794 3.645 ( -0.311 -0.000 7.180) 7.187 3.683 ( -2.222 -0.000 -1.564) 2.717 3.734 ( 1.949 0.000 9.191) 9.395 3.771 ( -4.661 -0.000 -1.717) 4.967 3.789 ( -0.695 -0.000 2.047) 2.162 3.824 ( -0.661 -0.000 -5.999) 6.036 3.885 ( 1.574 0.000 -3.991) 4.290 3.901 ( -1.117 -0.000 6.577) 6.671 3.954 ( -1.495 -0.000 1.570) 2.168 3.955 ( -1.095 -0.000 -0.589) 1.243 4.065 ( -2.585 -0.000 -4.415) 5.117 4.257 ( -10.324 -0.000 -0.115) 10.325 4.267 ( -9.043 -0.000 -0.992) 9.098 4.317 ( 0.179 0.000 0.834) 0.853 4.334 ( 0.930 0.000 -0.644) 1.131 4.570 ( 0.185 0.000 0.291) 0.345 4.577 ( 0.246 0.000 -0.308) 0.394 4.822 ( 2.293 0.000 0.178) 2.300 4.842 ( 2.039 0.000 -1.474) 2.516 4.943 ( 0.106 0.000 -0.130) 0.168 4.947 ( -0.148 -0.000 -0.504) 0.525 4.989 ( -1.465 -0.000 0.441) 1.530 4.990 ( -1.887 -0.000 0.307) 1.911 5.111 ( 2.103 0.000 0.322) 2.127 5.114 ( 2.528 0.000 0.056) 2.529 5.152 ( 2.491 0.000 -0.125) 2.494 5.160 ( 2.117 0.000 -0.690) 2.227 5.274 ( 10.812 0.000 0.979) 10.856 5.292 ( 10.329 0.000 -0.530) 10.343 5.365 ( -2.488 -0.000 0.081) 2.489 5.365 ( -3.052 -0.000 0.057) 3.053 5.460 ( 15.667 0.000 6.571) 16.989 5.637 ( 7.658 0.000 -2.015) 7.918 5.690 ( 6.599 0.000 -1.313) 6.728 5.694 ( 13.550 0.000 -9.645) 16.632 5.886 ( -5.188 -0.000 0.030) 5.188 5.889 ( -4.505 -0.000 -0.216) 4.510 5.914 ( -1.713 -0.000 0.381) 1.755 5.918 ( -1.237 -0.000 0.031) 1.237 6.040 ( -8.484 -0.000 3.343) 9.119 6.139 ( -5.438 -0.000 -5.417) 7.676 6.228 ( -5.441 -0.000 2.887) 6.160 6.282 ( -4.262 -0.000 -1.949) 4.686 6.382 ( 4.038 0.000 1.938) 4.479 6.427 ( 3.750 0.000 -1.606) 4.079 6.465 ( 1.181 0.000 0.621) 1.334 6.473 ( 2.171 0.000 0.469) 2.221 6.542 ( -2.475 -0.000 4.564) 5.192 6.628 ( -1.350 -0.000 -2.932) 3.228 ======================= Grid point 89 (35/42) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 12.432 -6.620 10.434) 17.528 0.840 ( 16.622 -5.969 6.892) 18.958 1.003 ( 13.505 -3.225 -6.910) 15.509 1.073 ( 7.914 -4.034 -13.752) 16.371 1.302 ( 4.819 -10.601 5.767) 12.995 1.360 ( -4.542 -5.517 4.599) 8.498 1.398 ( -6.698 -4.210 -4.248) 8.980 1.503 ( -2.740 -2.393 -2.515) 4.423 1.560 ( -1.397 -4.440 3.031) 5.554 1.576 ( -2.262 -1.303 -1.901) 3.229 1.744 ( 0.235 -2.562 -0.369) 2.599 1.792 ( -4.130 -2.701 -1.161) 5.070 1.843 ( -0.353 0.626 3.690) 3.759 1.882 ( -2.417 1.635 2.521) 3.856 1.945 ( -0.591 3.448 0.687) 3.565 1.990 ( -1.994 0.219 -3.079) 3.675 2.011 ( 0.542 3.316 -0.089) 3.361 2.037 ( 1.962 2.509 -4.399) 5.431 2.108 ( 1.678 0.118 5.201) 5.466 2.177 ( 2.059 -0.258 3.533) 4.097 2.208 ( 1.631 -0.434 0.582) 1.785 2.248 ( -1.749 -2.315 -2.327) 3.719 2.279 ( -0.751 -0.397 -1.948) 2.125 2.314 ( 1.505 -2.263 -0.675) 2.800 2.331 ( -1.247 -2.843 -1.984) 3.684 2.426 ( 0.486 0.331 -1.801) 1.895 2.444 ( -0.019 -0.522 0.723) 0.892 2.501 ( -0.064 -3.282 -1.423) 3.577 2.532 ( -0.344 -0.166 2.214) 2.247 2.567 ( 0.180 -0.461 -1.721) 1.791 2.571 ( -0.861 0.984 3.921) 4.133 2.651 ( 2.054 -1.007 1.858) 2.947 2.660 ( -0.441 0.662 -1.941) 2.098 2.684 ( -3.118 1.087 1.013) 3.454 2.691 ( -2.324 2.607 -1.525) 3.811 2.738 ( -0.319 5.887 0.980) 5.977 2.768 ( -1.617 3.027 -2.866) 4.471 2.803 ( 1.772 3.373 -4.015) 5.536 2.850 ( -1.710 4.187 -0.141) 4.525 2.870 ( 0.272 3.726 -0.793) 3.819 2.905 ( -1.102 5.343 2.887) 6.172 2.960 ( -0.252 -0.762 2.612) 2.733 2.987 ( 2.130 4.302 -2.373) 5.355 3.023 ( 0.480 2.991 1.872) 3.561 3.039 ( 2.338 -1.280 -3.067) 4.064 3.083 ( 1.089 -0.114 -1.091) 1.546 3.108 ( -0.122 1.226 -0.146) 1.241 3.140 ( 2.130 3.583 -1.841) 4.556 3.189 ( 2.525 -0.102 1.115) 2.762 3.225 ( -1.456 0.304 0.476) 1.562 3.275 ( 1.753 -0.678 -3.560) 4.026 3.318 ( -0.561 -0.796 -3.515) 3.648 3.336 ( 2.940 -1.482 0.401) 3.317 3.358 ( 1.519 1.059 1.250) 2.234 3.429 ( -0.808 -0.955 2.086) 2.432 3.470 ( -0.349 -1.323 0.237) 1.389 3.492 ( -2.197 0.339 1.032) 2.451 3.523 ( -1.213 -0.133 -0.757) 1.436 3.576 ( -3.271 -0.330 4.126) 5.276 3.670 ( -1.654 -1.048 1.224) 2.310 3.683 ( 0.133 -1.956 3.617) 4.114 3.743 ( -0.346 0.720 4.888) 4.952 3.752 ( -5.137 -1.203 -1.713) 5.547 3.768 ( 1.184 0.447 5.839) 5.975 3.836 ( -0.087 -1.265 -4.928) 5.089 3.873 ( -1.631 1.421 7.167) 7.487 3.908 ( 1.673 -1.187 -3.866) 4.377 4.019 ( -3.057 -3.134 -1.743) 4.712 4.040 ( -0.148 -5.245 -1.895) 5.579 4.063 ( -0.876 -8.284 -1.398) 8.447 4.215 ( -7.631 -1.663 0.122) 7.811 4.233 ( -7.215 -2.004 -1.294) 7.599 4.358 ( 1.640 -3.623 0.729) 4.043 4.374 ( 1.631 -3.434 -0.653) 3.858 4.600 ( 0.062 -2.875 0.280) 2.890 4.606 ( -0.091 -2.811 -0.226) 2.822 4.839 ( 1.243 -0.703 -0.153) 1.436 4.855 ( 1.155 -0.377 -1.416) 1.866 4.938 ( 0.841 0.257 -0.030) 0.880 4.941 ( 0.790 0.139 -0.319) 0.863 5.000 ( -1.513 -1.795 0.537) 2.408 5.007 ( -1.531 -2.235 -0.059) 2.710 5.127 ( 1.491 -0.231 0.225) 1.525 5.129 ( 2.021 0.282 0.118) 2.044 5.169 ( 1.193 -0.020 -0.188) 1.208 5.171 ( 0.800 0.038 -0.285) 0.850 5.333 ( 9.809 0.525 0.484) 9.835 5.342 ( 8.574 0.688 -0.153) 8.603 5.398 ( 0.427 -4.261 0.335) 4.295 5.405 ( 1.345 -3.990 -0.182) 4.214 5.545 ( 12.095 0.316 5.431) 13.262 5.667 ( 10.077 2.750 -4.011) 11.189 5.716 ( 6.343 -1.079 1.895) 6.707 5.787 ( 4.580 0.185 -4.518) 6.436 5.837 ( -4.903 2.020 0.262) 5.310 5.846 ( -5.452 0.047 -0.992) 5.542 5.887 ( -2.099 1.598 0.265) 2.652 5.893 ( -2.608 1.045 -0.195) 2.816 5.962 ( -8.286 2.649 3.652) 9.435 6.075 ( -4.982 3.290 -6.371) 8.731 6.175 ( -5.208 1.877 3.161) 6.375 6.240 ( -4.613 1.707 -2.474) 5.506 6.398 ( 3.145 0.718 1.477) 3.548 6.428 ( 2.597 2.153 -0.668) 3.439 6.443 ( 1.074 3.682 3.519) 5.205 6.464 ( 1.281 1.923 0.565) 2.378 6.499 ( -0.181 2.430 1.051) 2.654 6.573 ( -1.082 4.911 -3.316) 6.024 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 12.686 -13.100 2.757) 18.443 1.102 ( 11.296 -11.719 3.527) 16.655 1.194 ( 9.739 -8.340 -6.885) 14.553 1.213 ( 5.795 -8.116 -6.685) 12.006 1.416 ( -9.792 -8.057 -1.084) 12.727 1.438 ( -10.784 -8.568 -1.592) 13.865 1.463 ( -8.176 -6.872 0.675) 10.702 1.532 ( -9.044 -5.021 -3.028) 10.778 1.623 ( 0.936 -3.452 3.169) 4.778 1.690 ( 3.879 -4.505 -1.160) 6.057 1.761 ( 0.795 6.231 3.349) 7.119 1.807 ( 1.698 3.974 0.934) 4.421 1.847 ( 3.635 -3.305 2.690) 5.601 1.867 ( 0.326 -2.332 4.481) 5.062 1.919 ( -1.163 1.553 1.042) 2.202 1.940 ( -0.609 0.899 1.073) 1.527 1.956 ( 0.727 1.973 0.643) 2.199 2.047 ( -0.380 -2.445 -4.364) 5.017 2.128 ( 2.956 -1.374 3.063) 4.473 2.189 ( 2.112 2.523 -0.826) 3.392 2.211 ( 1.109 0.576 1.369) 1.854 2.249 ( 0.649 0.893 -0.546) 1.231 2.304 ( -1.144 -2.821 3.411) 4.572 2.369 ( -1.962 -0.675 1.523) 2.574 2.382 ( -0.157 -1.157 -1.412) 1.832 2.399 ( 0.336 2.013 -0.202) 2.051 2.440 ( -2.819 -2.058 1.463) 3.785 2.491 ( 1.180 1.984 0.091) 2.310 2.516 ( -0.777 1.617 1.598) 2.402 2.552 ( 0.288 2.470 -1.663) 2.991 2.564 ( 0.928 2.019 -0.199) 2.231 2.607 ( -0.499 3.424 -1.975) 3.984 2.619 ( -0.969 3.358 -1.328) 3.738 2.623 ( -1.766 2.819 1.120) 3.510 2.654 ( -1.527 0.383 0.070) 1.576 2.690 ( -0.141 2.740 -3.188) 4.207 2.717 ( -0.291 3.155 -1.725) 3.608 2.730 ( -0.877 2.354 -2.058) 3.248 2.754 ( -2.205 4.553 -0.468) 5.081 2.763 ( -1.787 7.510 0.971) 7.781 2.796 ( 1.605 3.814 -0.568) 4.177 2.878 ( 2.781 4.312 -5.940) 7.849 2.980 ( -0.326 -0.248 3.252) 3.278 3.014 ( 3.790 1.001 0.952) 4.034 3.050 ( 0.859 1.856 -2.034) 2.884 3.071 ( 1.177 0.410 -2.730) 3.001 3.095 ( -1.212 -0.712 -0.627) 1.539 3.118 ( 0.377 0.330 -1.184) 1.286 3.192 ( 0.868 1.131 1.603) 2.145 3.229 ( -1.114 -0.448 1.316) 1.781 3.278 ( 1.772 1.442 -3.977) 4.586 3.301 ( -1.029 1.749 -3.513) 4.057 3.369 ( 2.224 -0.952 0.593) 2.491 3.376 ( 0.774 -0.371 0.011) 0.858 3.436 ( -1.158 -1.342 2.913) 3.410 3.477 ( -0.291 -0.452 3.792) 3.830 3.496 ( -0.593 -1.149 2.083) 2.452 3.572 ( 0.278 -4.327 -0.619) 4.380 3.604 ( 0.441 -3.577 1.279) 3.824 3.674 ( -0.755 -0.476 -0.927) 1.288 3.709 ( -1.124 0.440 1.818) 2.182 3.728 ( -0.222 -1.275 3.260) 3.507 3.757 ( -3.547 -2.381 -1.252) 4.452 3.775 ( -0.656 -0.272 5.678) 5.723 3.833 ( -0.082 0.916 7.677) 7.732 3.870 ( 0.368 -0.812 -2.281) 2.449 3.940 ( 1.764 -0.711 -4.501) 4.887 3.996 ( -1.690 0.582 -4.740) 5.066 4.213 ( -3.207 -6.885 0.732) 7.631 4.231 ( -3.557 -5.805 -0.872) 6.864 4.237 ( -2.088 -8.364 1.480) 8.747 4.284 ( -1.115 -9.823 -2.203) 10.128 4.459 ( 2.530 -5.475 0.741) 6.077 4.473 ( 2.556 -5.659 -0.490) 6.229 4.664 ( -0.253 -3.680 0.369) 3.707 4.670 ( -0.954 -4.063 -0.066) 4.174 4.864 ( 0.935 -1.138 -0.493) 1.553 4.871 ( 0.998 -0.650 -1.086) 1.612 4.949 ( 0.574 -0.879 -0.101) 1.055 4.955 ( 0.891 -1.028 -0.675) 1.519 5.029 ( -0.136 -1.634 0.594) 1.744 5.039 ( -0.756 -1.662 -0.331) 1.856 5.126 ( 1.269 0.883 0.384) 1.593 5.130 ( 0.976 0.809 -0.005) 1.267 5.161 ( -1.041 0.641 -0.017) 1.223 5.162 ( -1.114 0.694 -0.025) 1.313 5.371 ( 8.731 2.006 0.222) 8.961 5.373 ( 8.765 2.105 0.087) 9.014 5.478 ( 1.777 -0.945 0.267) 2.031 5.482 ( 2.382 -1.768 -0.076) 2.967 5.601 ( 6.146 0.268 3.309) 6.986 5.671 ( 6.182 2.731 -2.525) 7.215 5.736 ( 0.786 1.514 0.794) 1.882 5.746 ( -0.156 3.223 -0.124) 3.229 5.775 ( -4.469 2.132 1.351) 5.133 5.817 ( -3.945 1.147 -2.208) 4.665 5.851 ( -4.988 -0.759 0.689) 5.092 5.861 ( -2.583 -0.350 -0.231) 2.616 5.891 ( -0.384 -0.167 2.643) 2.676 5.992 ( -1.579 2.081 -5.956) 6.504 6.109 ( -5.033 1.381 2.866) 5.955 6.173 ( -4.051 2.151 -2.512) 5.229 6.337 ( -0.498 6.954 5.274) 8.742 6.378 ( 1.051 4.027 1.027) 4.286 6.390 ( 2.024 2.464 -0.127) 3.191 6.429 ( 1.600 4.007 -1.077) 4.446 6.451 ( -0.716 5.266 -1.819) 5.617 6.466 ( 1.073 2.377 -1.398) 2.959 ======================= Grid point 91 (37/42) ======================= q-point: ( 0.62 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 6.249 -10.082 0.126) 11.862 1.377 ( 8.704 -10.956 -1.652) 14.090 1.394 ( 5.280 -10.151 -0.313) 11.447 1.432 ( 2.750 -9.194 -2.268) 9.861 1.529 ( -3.187 -9.436 -0.237) 9.963 1.555 ( -6.377 -7.099 1.109) 9.607 1.570 ( -6.935 -10.084 -2.950) 12.589 1.604 ( -4.622 0.360 -0.731) 4.693 1.615 ( -3.375 -0.144 0.060) 3.379 1.672 ( 0.511 9.117 -4.096) 10.007 1.694 ( -0.073 -3.768 2.291) 4.411 1.763 ( 0.149 -2.314 -3.239) 3.983 1.857 ( -0.187 1.318 3.220) 3.484 1.863 ( -1.161 0.671 4.201) 4.410 1.901 ( 0.791 1.124 -0.524) 1.471 1.921 ( -0.023 1.739 0.220) 1.753 2.004 ( 0.064 -4.344 5.814) 7.258 2.095 ( -0.038 -2.410 -1.560) 2.871 2.120 ( -0.434 3.541 2.800) 4.535 2.173 ( 1.420 -0.170 0.267) 1.455 2.203 ( 1.477 1.099 1.552) 2.408 2.220 ( 1.154 2.437 -0.404) 2.727 2.306 ( -0.483 4.924 2.525) 5.555 2.319 ( 1.157 3.108 3.361) 4.722 2.350 ( 0.520 2.387 0.136) 2.447 2.367 ( -2.108 1.686 -1.246) 2.973 2.444 ( 0.712 1.788 0.313) 1.950 2.453 ( 0.935 2.470 1.297) 2.942 2.490 ( -0.989 2.022 1.300) 2.600 2.502 ( 1.866 5.942 -1.183) 6.339 2.537 ( 0.440 2.015 -1.189) 2.380 2.564 ( 1.404 -0.426 -2.542) 2.935 2.569 ( 0.417 2.871 -0.823) 3.016 2.589 ( -1.340 -0.936 0.413) 1.686 2.594 ( -1.716 0.559 -0.521) 1.879 2.627 ( -0.260 2.375 -1.694) 2.928 2.641 ( -1.100 3.062 -1.726) 3.683 2.653 ( -0.819 2.793 -2.162) 3.626 2.686 ( 0.630 0.839 3.084) 3.258 2.742 ( -1.323 -0.522 -2.270) 2.679 2.763 ( -0.413 0.828 -0.746) 1.189 2.828 ( 2.007 3.695 -5.181) 6.672 2.969 ( 0.105 1.511 2.941) 3.309 3.010 ( 2.184 1.595 -1.379) 3.036 3.048 ( 0.734 -1.230 -0.467) 1.506 3.073 ( -0.947 -0.349 -0.434) 1.099 3.096 ( 1.056 1.410 -3.951) 4.326 3.118 ( -1.524 0.036 -3.156) 3.505 3.178 ( 0.050 -0.076 2.728) 2.729 3.221 ( -0.998 -0.361 1.717) 2.019 3.270 ( 0.381 -0.343 -3.838) 3.872 3.274 ( -0.671 -0.553 -2.650) 2.789 3.356 ( -0.034 1.449 0.800) 1.656 3.388 ( 0.461 -0.234 -1.102) 1.218 3.464 ( -0.066 -1.239 2.362) 2.668 3.503 ( 0.988 -0.290 -0.312) 1.076 3.532 ( -0.162 -3.999 8.350) 9.260 3.637 ( 0.151 -1.697 -1.011) 1.981 3.653 ( -1.595 0.929 3.550) 4.001 3.661 ( 0.245 -1.173 6.660) 6.767 3.735 ( 1.327 -2.158 -0.635) 2.611 3.752 ( -0.037 -1.472 -0.072) 1.475 3.781 ( -0.608 -1.617 1.171) 2.087 3.794 ( -2.377 -3.466 -4.185) 5.932 3.821 ( 0.363 0.662 8.094) 8.129 3.871 ( 0.292 1.014 -0.666) 1.248 3.940 ( 0.748 1.571 -4.759) 5.067 3.986 ( 0.292 0.477 -5.205) 5.235 4.269 ( -2.224 -3.919 1.011) 4.618 4.293 ( -1.737 -3.796 -0.967) 4.285 4.431 ( -0.283 -8.798 1.105) 8.872 4.463 ( 0.049 -6.915 -1.611) 7.101 4.585 ( 2.529 -6.365 1.619) 7.038 4.616 ( 2.630 -7.891 -1.021) 8.380 4.711 ( -1.022 -1.157 0.839) 1.757 4.726 ( -1.561 -2.170 -0.356) 2.697 4.885 ( 0.479 -0.280 -0.485) 0.737 4.886 ( 0.824 -0.168 -0.556) 1.008 4.971 ( -0.970 -1.620 0.048) 1.889 4.988 ( -0.056 -2.185 -1.399) 2.595 5.047 ( 0.786 0.190 0.119) 0.817 5.054 ( 0.690 0.015 -0.504) 0.855 5.126 ( 0.622 -0.478 0.536) 0.950 5.131 ( 0.285 -0.417 0.172) 0.533 5.141 ( -1.725 0.155 0.258) 1.751 5.145 ( -0.922 -0.975 0.004) 1.342 5.355 ( 4.425 4.742 0.176) 6.488 5.359 ( 4.682 4.680 -0.023) 6.620 5.401 ( 2.511 8.535 0.749) 8.928 5.418 ( 2.116 9.026 -0.690) 9.296 5.549 ( -6.117 4.761 1.913) 7.984 5.589 ( -5.214 6.059 -1.501) 8.133 5.716 ( 1.362 0.096 0.541) 1.468 5.724 ( 1.147 0.639 0.125) 1.319 5.804 ( 5.088 -4.997 1.073) 7.212 5.828 ( 2.520 -4.370 -0.980) 5.139 5.874 ( -4.956 -5.054 1.100) 7.164 5.895 ( -0.827 -2.858 -0.580) 3.031 5.927 ( 1.518 -1.335 1.030) 2.269 5.976 ( -1.236 -0.368 -3.395) 3.631 6.074 ( -2.722 -0.526 2.130) 3.496 6.125 ( -1.350 1.038 -2.061) 2.674 6.213 ( -0.882 4.841 4.636) 6.761 6.294 ( 0.807 5.395 0.707) 5.501 6.309 ( -1.124 4.842 -2.411) 5.525 6.339 ( 0.152 3.967 -1.821) 4.368 6.405 ( 0.934 2.261 1.430) 2.833 6.438 ( 0.968 1.635 -1.423) 2.374 ======================= Grid point 92 (38/42) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.000 14.352 1.538) 14.434 1.435 ( -0.000 12.490 -5.123) 13.500 1.452 ( -0.000 5.958 1.804) 6.225 1.494 ( -0.000 2.184 -1.589) 2.701 1.533 ( 0.000 -5.384 1.616) 5.621 1.604 ( 0.000 -5.930 -4.320) 7.337 1.686 ( 0.000 -4.865 0.492) 4.889 1.693 ( 0.000 -5.636 -0.248) 5.642 1.709 ( 0.000 -5.095 2.774) 5.801 1.745 ( 0.000 -5.315 -1.027) 5.413 1.774 ( 0.000 -4.334 2.027) 4.784 1.815 ( 0.000 -3.917 -1.511) 4.199 1.822 ( -0.000 3.266 1.774) 3.717 1.853 ( -0.000 4.711 -0.208) 4.716 1.900 ( 0.000 -1.481 -0.693) 1.635 1.920 ( 0.000 -6.479 -2.329) 6.885 2.081 ( 0.000 -3.034 7.396) 7.994 2.085 ( 0.000 -1.219 6.261) 6.379 2.134 ( -0.000 4.036 0.816) 4.118 2.136 ( 0.000 -2.033 2.147) 2.957 2.171 ( -0.000 2.790 1.131) 3.011 2.215 ( 0.000 -1.596 -2.367) 2.854 2.218 ( -0.000 3.623 1.737) 4.018 2.282 ( -0.000 3.045 0.011) 3.045 2.315 ( 0.000 -1.233 -0.936) 1.548 2.316 ( -0.000 0.384 -5.075) 5.089 2.406 ( -0.000 1.888 -1.266) 2.273 2.418 ( -0.000 0.764 -2.104) 2.238 2.449 ( -0.000 1.685 1.788) 2.457 2.451 ( 0.000 -1.521 1.678) 2.265 2.499 ( -0.000 0.999 -3.021) 3.182 2.516 ( -0.000 1.939 -1.303) 2.337 2.574 ( -0.000 1.289 0.056) 1.291 2.600 ( 0.000 -1.388 -1.109) 1.777 2.610 ( 0.000 -0.553 0.139) 0.570 2.620 ( 0.000 -1.779 -0.919) 2.002 2.628 ( 0.000 -1.372 0.623) 1.507 2.652 ( 0.000 -1.363 -2.011) 2.430 2.664 ( -0.000 1.288 1.408) 1.909 2.715 ( -0.000 2.089 -0.532) 2.155 2.764 ( 0.000 -0.394 -2.100) 2.136 2.790 ( 0.000 -0.446 -1.563) 1.625 2.935 ( -0.000 1.750 2.979) 3.455 2.976 ( -0.000 2.949 -0.339) 2.969 3.046 ( -0.000 3.143 -0.720) 3.225 3.060 ( -0.000 1.155 -0.921) 1.477 3.092 ( -0.000 1.479 -3.225) 3.548 3.096 ( 0.000 -2.980 -5.214) 6.005 3.204 ( 0.000 -1.242 3.091) 3.331 3.248 ( 0.000 -2.518 2.321) 3.425 3.286 ( 0.000 -1.485 -4.833) 5.056 3.311 ( 0.000 -1.971 -2.226) 2.973 3.349 ( 0.000 -0.471 1.296) 1.379 3.384 ( -0.000 0.972 -1.230) 1.568 3.465 ( -0.000 0.823 1.467) 1.682 3.497 ( -0.000 0.927 -1.160) 1.484 3.606 ( -0.000 2.253 7.072) 7.422 3.623 ( 0.000 -2.486 6.900) 7.334 3.650 ( 0.000 -1.417 7.682) 7.812 3.672 ( 0.000 -0.350 4.112) 4.127 3.752 ( -0.000 0.824 -1.139) 1.406 3.774 ( -0.000 0.379 5.017) 5.031 3.804 ( -0.000 0.959 -1.134) 1.485 3.826 ( 0.000 -1.854 -1.391) 2.318 3.833 ( 0.000 -1.297 0.502) 1.390 3.877 ( 0.000 -3.056 -4.873) 5.752 3.899 ( -0.000 2.531 -3.829) 4.590 3.967 ( -0.000 1.753 -5.893) 6.149 4.327 ( 0.000 -2.823 0.863) 2.952 4.345 ( 0.000 -2.164 -0.644) 2.258 4.523 ( 0.000 -1.541 -0.352) 1.581 4.530 ( 0.000 -0.900 -0.948) 1.307 4.670 ( -0.000 5.260 1.549) 5.484 4.702 ( 0.000 -4.048 2.565) 4.792 4.704 ( -0.000 4.469 -1.290) 4.652 4.751 ( 0.000 -3.869 -1.674) 4.216 4.876 ( -0.000 1.219 -0.057) 1.221 4.878 ( -0.000 1.216 -0.255) 1.243 5.003 ( 0.000 -1.877 0.461) 1.932 5.024 ( 0.000 -0.275 -1.129) 1.162 5.043 ( -0.000 0.306 0.072) 0.314 5.048 ( -0.000 0.441 -0.247) 0.505 5.077 ( -0.000 6.079 0.019) 6.079 5.087 ( -0.000 4.172 -1.098) 4.314 5.216 ( 0.000 -7.364 1.198) 7.461 5.225 ( -0.000 4.809 0.790) 4.873 5.238 ( -0.000 5.778 -0.332) 5.788 5.242 ( 0.000 -7.907 -0.909) 7.959 5.303 ( -0.000 4.730 0.672) 4.778 5.311 ( -0.000 4.522 -0.004) 4.522 5.440 ( -0.000 3.852 0.835) 3.941 5.461 ( -0.000 4.853 -0.893) 4.935 5.728 ( 0.000 -0.965 0.477) 1.076 5.738 ( 0.000 -1.504 -0.337) 1.541 5.877 ( -0.000 3.060 0.534) 3.106 5.887 ( -0.000 3.037 -0.409) 3.065 5.942 ( 0.000 -4.361 1.377) 4.574 5.965 ( 0.000 -6.523 -0.528) 6.545 5.966 ( 0.000 -5.551 1.645) 5.790 6.009 ( 0.000 -4.293 -2.061) 4.762 6.094 ( -0.000 0.291 0.277) 0.402 6.101 ( -0.000 0.441 -0.081) 0.448 6.182 ( 0.000 -1.778 2.914) 3.414 6.245 ( -0.000 0.472 -2.460) 2.505 6.250 ( 0.000 -0.403 0.276) 0.489 6.272 ( -0.000 2.185 -1.623) 2.722 6.368 ( -0.000 1.881 2.342) 3.004 6.417 ( -0.000 0.813 -2.000) 2.159 ======================= Grid point 97 (39/42) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 12.912 0.000 11.076) 17.012 0.927 ( 17.326 0.000 7.457) 18.862 1.066 ( 9.061 0.000 -12.520) 15.455 1.084 ( 5.535 0.000 -3.867) 6.752 1.194 ( -2.807 -0.000 0.558) 2.862 1.310 ( -7.341 -0.000 -7.388) 10.415 1.361 ( 17.900 0.000 9.427) 20.230 1.421 ( -11.787 -0.000 4.197) 12.512 1.502 ( -4.276 -0.000 0.609) 4.319 1.582 ( 5.072 0.000 -5.555) 7.522 1.706 ( -6.354 -0.000 -2.762) 6.928 1.726 ( 2.105 0.000 -1.900) 2.836 1.838 ( -1.475 -0.000 5.970) 6.150 1.876 ( -3.028 -0.000 1.612) 3.430 1.954 ( -5.062 -0.000 -4.821) 6.990 2.003 ( -1.039 -0.000 -5.379) 5.479 2.063 ( 1.578 0.000 2.278) 2.771 2.075 ( -1.804 -0.000 1.410) 2.290 2.111 ( 1.697 0.000 5.857) 6.098 2.164 ( -1.043 -0.000 1.715) 2.008 2.183 ( -3.798 -0.000 -2.175) 4.377 2.201 ( -0.176 -0.000 3.467) 3.471 2.293 ( -1.496 -0.000 4.659) 4.893 2.295 ( 1.835 0.000 -7.913) 8.123 2.305 ( -0.358 -0.000 -3.540) 3.558 2.422 ( 1.166 0.000 0.352) 1.218 2.444 ( 0.323 0.000 -3.567) 3.581 2.452 ( 2.610 0.000 -0.582) 2.675 2.533 ( 0.210 0.000 2.465) 2.474 2.584 ( 0.787 0.000 2.523) 2.643 2.598 ( 2.621 0.000 2.252) 3.456 2.622 ( -0.299 -0.000 -5.169) 5.178 2.680 ( -2.737 -0.000 7.469) 7.955 2.688 ( 1.160 0.000 -3.366) 3.560 2.703 ( -0.365 -0.000 -3.668) 3.686 2.781 ( -2.135 -0.000 -1.336) 2.518 2.808 ( 1.283 0.000 1.168) 1.735 2.884 ( -2.109 -0.000 1.421) 2.543 2.891 ( 0.410 0.000 -4.317) 4.337 2.909 ( 0.461 0.000 -3.227) 3.260 2.916 ( 1.076 0.000 1.403) 1.768 2.952 ( -0.721 -0.000 6.537) 6.576 3.012 ( 1.966 0.000 -5.353) 5.702 3.012 ( -0.937 -0.000 4.228) 4.331 3.069 ( 1.794 0.000 -0.998) 2.053 3.099 ( 0.406 0.000 -4.012) 4.033 3.140 ( 1.322 0.000 1.882) 2.300 3.203 ( 1.572 0.000 -3.516) 3.851 3.213 ( -2.482 -0.000 2.430) 3.473 3.231 ( 4.044 0.000 -0.776) 4.117 3.236 ( -1.925 -0.000 -1.865) 2.681 3.299 ( -0.618 -0.000 -3.868) 3.917 3.340 ( 2.178 0.000 0.837) 2.334 3.395 ( -0.179 -0.000 -3.092) 3.097 3.395 ( 3.208 0.000 3.112) 4.470 3.451 ( -1.116 -0.000 -0.949) 1.465 3.502 ( -1.879 -0.000 1.832) 2.625 3.507 ( -3.435 -0.000 1.757) 3.858 3.560 ( -1.630 -0.000 3.963) 4.285 3.646 ( 0.317 0.000 6.445) 6.452 3.661 ( -1.113 -0.000 -1.963) 2.257 3.712 ( -4.372 -0.000 1.756) 4.711 3.749 ( 0.366 0.000 6.201) 6.212 3.787 ( 0.875 0.000 6.113) 6.175 3.817 ( -0.475 -0.000 -6.295) 6.313 3.887 ( -1.702 -0.000 3.813) 4.176 3.912 ( 2.789 0.000 -3.687) 4.623 3.939 ( -0.925 -0.000 0.808) 1.228 3.943 ( -0.794 -0.000 -0.520) 0.949 4.024 ( -4.699 -0.000 -4.330) 6.389 4.162 ( -4.271 -0.000 -0.708) 4.329 4.174 ( -5.172 -0.000 -1.526) 5.392 4.327 ( 0.737 0.000 0.850) 1.125 4.346 ( 0.803 0.000 -0.791) 1.127 4.573 ( 0.178 0.000 0.326) 0.372 4.581 ( 0.269 0.000 -0.359) 0.449 4.838 ( 0.598 0.000 -0.113) 0.608 4.856 ( 0.445 0.000 -1.590) 1.651 4.942 ( -0.105 -0.000 -0.150) 0.183 4.945 ( -0.153 -0.000 -0.384) 0.413 4.971 ( -1.153 -0.000 0.522) 1.266 4.973 ( -0.954 -0.000 0.354) 1.018 5.133 ( 1.276 0.000 0.586) 1.404 5.143 ( 2.004 0.000 -0.274) 2.022 5.179 ( 1.040 0.000 -0.107) 1.046 5.180 ( 1.943 0.000 -0.219) 1.955 5.329 ( -2.406 -0.000 0.305) 2.425 5.335 ( -2.056 -0.000 -0.135) 2.060 5.415 ( 10.893 0.000 0.655) 10.912 5.430 ( 10.769 0.000 -0.515) 10.781 5.640 ( 12.919 0.000 6.796) 14.597 5.721 ( 6.579 0.000 1.150) 6.679 5.774 ( 6.817 0.000 -1.047) 6.896 5.802 ( -6.156 -0.000 -0.320) 6.164 5.816 ( -6.655 -0.000 -0.419) 6.669 5.841 ( 8.016 0.000 -7.068) 10.687 5.883 ( -3.472 -0.000 0.698) 3.541 5.893 ( -3.592 -0.000 -0.045) 3.592 5.938 ( -7.740 -0.000 3.932) 8.682 6.078 ( -4.575 -0.000 -8.521) 9.672 6.169 ( -3.680 -0.000 3.146) 4.841 6.232 ( -3.409 -0.000 -2.357) 4.144 6.421 ( 2.144 0.000 1.893) 2.860 6.463 ( 2.166 0.000 -1.325) 2.539 6.477 ( 0.718 0.000 1.217) 1.414 6.493 ( 1.096 0.000 2.313) 2.560 6.521 ( -1.018 -0.000 2.361) 2.571 6.615 ( -0.719 -0.000 -3.520) 3.593 ======================= Grid point 98 (40/42) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 13.103 -7.279 6.330) 16.271 1.040 ( 11.921 -3.712 4.262) 13.193 1.112 ( -0.481 -4.314 -0.368) 4.356 1.155 ( 2.964 -3.938 -9.167) 10.408 1.227 ( 1.495 -3.496 -2.901) 4.782 1.301 ( -7.953 -0.871 0.233) 8.004 1.319 ( -6.089 -3.512 -3.105) 7.685 1.431 ( -9.450 1.147 -5.582) 11.035 1.584 ( 2.239 -1.734 3.382) 4.411 1.613 ( 6.236 -6.905 2.808) 9.718 1.781 ( 3.507 -6.220 1.249) 7.249 1.791 ( 3.980 -4.512 3.857) 7.147 1.841 ( -0.164 1.755 4.939) 5.244 1.856 ( -1.495 -2.090 -0.074) 2.571 1.925 ( -3.385 2.477 -2.130) 4.704 1.952 ( -2.961 1.163 -0.753) 3.269 2.009 ( -0.598 2.052 -0.280) 2.156 2.055 ( 0.861 2.984 -2.934) 4.272 2.129 ( 1.665 -0.170 5.517) 5.765 2.176 ( -2.600 -2.271 2.637) 4.344 2.210 ( -0.763 -3.593 0.511) 3.708 2.218 ( -0.227 -2.061 2.261) 3.068 2.279 ( 0.106 2.222 -6.127) 6.519 2.316 ( -0.639 -2.805 1.892) 3.443 2.330 ( 0.881 -2.672 -4.193) 5.050 2.415 ( -1.521 1.999 -3.055) 3.955 2.446 ( 0.656 -0.117 3.913) 3.969 2.519 ( 0.885 -2.513 -2.018) 3.342 2.528 ( 0.276 -1.160 0.151) 1.202 2.561 ( -0.527 2.360 5.249) 5.779 2.574 ( 0.435 1.353 -2.801) 3.141 2.647 ( -1.327 2.032 5.055) 5.607 2.665 ( 0.215 -1.046 -4.710) 4.830 2.670 ( 0.398 1.258 -3.058) 3.330 2.675 ( -0.300 2.314 -2.648) 3.529 2.736 ( -0.212 7.012 -0.917) 7.075 2.756 ( -0.168 1.591 -0.131) 1.605 2.815 ( 0.261 4.795 -2.662) 5.490 2.827 ( -1.343 3.600 2.083) 4.371 2.875 ( 0.259 3.581 -0.217) 3.597 2.898 ( -0.174 5.707 1.057) 5.807 2.956 ( -0.324 -0.933 3.409) 3.549 3.006 ( 0.835 6.646 -4.705) 8.185 3.032 ( 0.708 -1.584 1.642) 2.389 3.064 ( 1.322 -1.489 -4.898) 5.287 3.090 ( 0.503 0.701 -1.619) 1.834 3.103 ( -0.796 2.242 0.862) 2.530 3.158 ( 0.827 4.042 -1.536) 4.403 3.206 ( -0.777 -0.689 2.993) 3.168 3.217 ( 1.041 -0.240 1.287) 1.673 3.292 ( 0.936 -0.852 -4.877) 5.039 3.307 ( -0.788 -1.039 -5.193) 5.355 3.365 ( 1.625 -1.379 4.187) 4.698 3.398 ( 3.883 1.969 1.504) 4.606 3.425 ( -0.213 -0.130 0.465) 0.528 3.461 ( -1.461 -1.611 0.279) 2.193 3.467 ( -1.787 -0.708 1.106) 2.217 3.501 ( -1.375 -1.946 0.533) 2.442 3.556 ( -0.281 -0.786 1.586) 1.792 3.659 ( 0.426 -0.712 -1.526) 1.737 3.688 ( 0.310 -2.667 4.906) 5.593 3.692 ( -3.887 -0.798 1.740) 4.333 3.735 ( -0.529 1.538 2.092) 2.649 3.787 ( 1.310 0.560 8.126) 8.250 3.837 ( 0.346 -1.496 -3.735) 4.039 3.850 ( -1.744 0.651 4.970) 5.307 3.936 ( 2.935 -0.861 -3.612) 4.732 3.978 ( -3.662 -0.836 -3.247) 4.965 4.032 ( -0.727 -7.500 0.016) 7.536 4.053 ( -0.589 -9.245 -1.050) 9.324 4.157 ( -1.952 -1.526 -0.563) 2.541 4.174 ( -2.278 -2.574 -1.765) 3.864 4.374 ( 0.702 -4.268 0.688) 4.380 4.390 ( 0.689 -4.027 -0.671) 4.140 4.601 ( 0.048 -2.739 0.195) 2.746 4.605 ( -0.032 -2.411 -0.178) 2.418 4.848 ( 0.311 -0.807 -0.317) 0.921 4.862 ( 0.256 -0.540 -1.477) 1.593 4.943 ( 0.176 -0.199 -0.106) 0.286 4.947 ( 0.282 -0.366 -0.460) 0.652 4.987 ( -0.555 -2.065 0.611) 2.224 4.993 ( -0.661 -2.231 0.128) 2.330 5.141 ( 0.593 -0.101 0.516) 0.792 5.151 ( 1.263 0.431 -0.265) 1.360 5.174 ( -0.197 1.014 0.202) 1.053 5.180 ( 0.471 1.091 -0.330) 1.233 5.365 ( -0.607 -4.398 0.242) 4.447 5.368 ( -0.530 -4.145 0.004) 4.179 5.478 ( 7.235 -0.529 0.451) 7.269 5.488 ( 7.272 -0.066 -0.360) 7.281 5.685 ( 9.109 2.684 5.572) 11.010 5.752 ( -1.775 0.361 0.358) 1.847 5.756 ( -4.442 1.262 -0.062) 4.619 5.776 ( 2.294 1.335 -0.176) 2.660 5.803 ( 3.940 0.976 -0.614) 4.105 5.831 ( -1.597 2.981 -1.197) 3.587 5.851 ( -0.919 2.232 0.278) 2.430 5.856 ( -3.143 0.445 0.512) 3.215 5.886 ( -4.014 1.138 1.371) 4.392 6.026 ( -2.480 2.392 -9.355) 9.969 6.125 ( -2.364 2.458 3.239) 4.703 6.194 ( -2.267 2.116 -2.671) 4.092 6.425 ( 1.077 0.753 1.398) 1.918 6.448 ( 0.768 2.492 0.077) 2.608 6.450 ( 0.221 4.754 5.876) 7.561 6.475 ( 0.448 1.174 0.258) 1.283 6.503 ( 0.348 1.305 -1.288) 1.866 6.563 ( -0.405 5.039 -3.715) 6.273 ======================= Grid point 99 (41/42) ======================= q-point: ( 0.62 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 -11.581 0.488) 11.591 1.206 ( 0.000 -12.117 -0.249) 12.120 1.216 ( 0.000 -7.372 0.720) 7.407 1.272 ( 0.000 -7.086 -5.232) 8.808 1.333 ( 0.000 -9.334 3.157) 9.853 1.367 ( 0.000 -7.942 -3.468) 8.666 1.401 ( 0.000 -4.092 -5.483) 6.842 1.419 ( 0.000 -7.510 -3.556) 8.309 1.630 ( 0.000 -3.172 3.560) 4.768 1.717 ( 0.000 -3.136 -3.127) 4.429 1.762 ( -0.000 6.732 3.274) 7.486 1.815 ( -0.000 4.518 0.460) 4.542 1.877 ( 0.000 -1.550 5.441) 5.658 1.878 ( 0.000 -0.030 6.936) 6.936 1.925 ( 0.000 -2.452 1.626) 2.942 1.928 ( -0.000 2.289 -1.888) 2.967 1.956 ( -0.000 1.455 1.201) 1.887 2.045 ( 0.000 -2.282 -4.743) 5.264 2.156 ( 0.000 -1.851 2.588) 3.182 2.198 ( -0.000 4.239 -2.938) 5.158 2.221 ( 0.000 -1.696 4.697) 4.994 2.253 ( 0.000 -0.100 1.487) 1.490 2.296 ( 0.000 -4.340 2.982) 5.265 2.350 ( -0.000 0.944 0.732) 1.195 2.374 ( 0.000 -0.732 -1.307) 1.498 2.387 ( 0.000 -1.031 -3.241) 3.401 2.437 ( -0.000 0.730 3.666) 3.738 2.502 ( -0.000 1.881 4.909) 5.257 2.506 ( -0.000 1.056 -1.507) 1.841 2.557 ( -0.000 1.075 -1.363) 1.736 2.580 ( -0.000 0.333 -2.643) 2.664 2.596 ( -0.000 2.273 0.532) 2.334 2.609 ( -0.000 4.947 -1.184) 5.087 2.613 ( -0.000 4.047 -1.863) 4.455 2.648 ( -0.000 0.866 -0.417) 0.961 2.692 ( -0.000 0.924 -2.703) 2.857 2.710 ( -0.000 3.747 -1.011) 3.881 2.723 ( -0.000 4.606 -1.618) 4.881 2.739 ( -0.000 4.402 -0.550) 4.436 2.754 ( -0.000 7.212 0.746) 7.250 2.808 ( -0.000 3.602 -0.667) 3.663 2.899 ( -0.000 3.994 -6.268) 7.432 2.975 ( 0.000 -0.962 3.159) 3.302 3.050 ( -0.000 2.032 -3.286) 3.863 3.058 ( -0.000 1.702 1.560) 2.309 3.060 ( 0.000 -0.310 -0.395) 0.502 3.096 ( 0.000 -0.924 -3.175) 3.307 3.107 ( -0.000 0.710 -2.057) 2.176 3.205 ( -0.000 2.009 2.153) 2.945 3.219 ( 0.000 -0.229 2.711) 2.721 3.289 ( -0.000 2.348 -3.242) 4.003 3.296 ( -0.000 1.076 -6.188) 6.281 3.379 ( -0.000 0.478 1.116) 1.215 3.393 ( -0.000 0.609 0.071) 0.613 3.421 ( 0.000 -2.157 3.664) 4.251 3.477 ( 0.000 -1.220 8.305) 8.394 3.486 ( 0.000 -1.717 -1.764) 2.462 3.577 ( 0.000 -4.637 0.242) 4.643 3.610 ( 0.000 -3.858 0.090) 3.859 3.678 ( -0.000 0.701 1.602) 1.748 3.703 ( 0.000 -3.150 -5.695) 6.508 3.703 ( -0.000 0.184 -0.068) 0.197 3.738 ( 0.000 -2.220 4.858) 5.341 3.775 ( -0.000 0.864 7.329) 7.379 3.833 ( -0.000 0.380 8.399) 8.407 3.873 ( 0.000 -1.076 -2.940) 3.131 3.958 ( -0.000 0.119 -5.152) 5.153 3.978 ( 0.000 -1.018 -3.699) 3.837 4.187 ( 0.000 -4.561 0.577) 4.598 4.207 ( 0.000 -5.155 -0.990) 5.250 4.230 ( 0.000 -10.610 1.623) 10.733 4.279 ( 0.000 -10.736 -2.322) 10.985 4.476 ( 0.000 -6.047 0.769) 6.096 4.491 ( 0.000 -6.278 -0.463) 6.295 4.662 ( 0.000 -3.507 0.169) 3.512 4.663 ( 0.000 -3.537 0.072) 3.537 4.870 ( 0.000 -1.218 -0.537) 1.331 4.878 ( 0.000 -0.885 -1.161) 1.460 4.951 ( 0.000 -0.583 -0.046) 0.584 4.961 ( 0.000 -0.976 -0.897) 1.325 5.028 ( 0.000 -2.151 0.413) 2.190 5.033 ( 0.000 -1.979 -0.068) 1.980 5.142 ( -0.000 0.245 0.288) 0.378 5.143 ( -0.000 1.572 0.434) 1.631 5.145 ( -0.000 0.664 0.022) 0.664 5.150 ( -0.000 1.828 -0.183) 1.837 5.424 ( 0.000 -0.012 0.284) 0.284 5.429 ( 0.000 -0.321 -0.123) 0.344 5.508 ( -0.000 1.109 0.293) 1.147 5.516 ( -0.000 0.087 -0.299) 0.311 5.624 ( -0.000 5.362 3.666) 6.496 5.683 ( -0.000 5.110 -1.531) 5.334 5.726 ( -0.000 1.446 1.471) 2.062 5.771 ( -0.000 1.073 -1.741) 2.045 5.781 ( 0.000 -2.620 2.395) 3.549 5.782 ( -0.000 4.359 0.455) 4.383 5.800 ( -0.000 2.134 -0.853) 2.298 5.838 ( 0.000 -2.379 -2.002) 3.109 5.898 ( 0.000 -2.297 2.201) 3.181 5.986 ( -0.000 1.164 -5.931) 6.044 6.072 ( -0.000 1.723 3.194) 3.629 6.143 ( -0.000 2.015 -2.840) 3.482 6.333 ( -0.000 7.244 5.555) 9.129 6.384 ( -0.000 4.274 1.206) 4.441 6.403 ( -0.000 2.449 -0.289) 2.466 6.438 ( -0.000 7.711 -3.741) 8.570 6.446 ( -0.000 1.953 0.698) 2.074 6.474 ( -0.000 1.870 -1.478) 2.384 ======================= Grid point 108 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 0.000 5.825) 5.825 0.997 ( -0.000 -0.000 8.220) 8.220 1.071 ( -0.000 -0.000 5.053) 5.053 1.137 ( 0.000 0.000 -11.102) 11.102 1.243 ( 0.000 0.000 -9.317) 9.317 1.251 ( -0.000 -0.000 -6.284) 6.284 1.309 ( 0.000 0.000 5.587) 5.587 1.432 ( 0.000 0.000 -3.457) 3.457 1.526 ( 0.000 0.000 7.085) 7.085 1.625 ( 0.000 0.000 -0.091) 0.091 1.674 ( 0.000 0.000 0.714) 0.714 1.777 ( 0.000 0.000 7.365) 7.365 1.794 ( 0.000 0.000 -8.917) 8.917 1.858 ( 0.000 0.000 5.393) 5.393 1.890 ( -0.000 -0.000 -3.441) 3.441 1.993 ( 0.000 0.000 -4.781) 4.781 2.059 ( 0.000 0.000 2.938) 2.938 2.069 ( 0.000 0.000 2.953) 2.953 2.137 ( 0.000 0.000 6.569) 6.569 2.143 ( -0.000 -0.000 -2.431) 2.431 2.161 ( 0.000 0.000 -4.663) 4.663 2.203 ( 0.000 0.000 4.969) 4.969 2.279 ( 0.000 0.000 6.483) 6.483 2.305 ( 0.000 0.000 -3.659) 3.659 2.307 ( 0.000 0.000 -8.075) 8.075 2.426 ( 0.000 0.000 -1.587) 1.587 2.449 ( 0.000 0.000 -0.756) 0.756 2.469 ( 0.000 0.000 -0.858) 0.858 2.535 ( 0.000 0.000 0.732) 0.732 2.590 ( -0.000 -0.000 4.619) 4.619 2.619 ( 0.000 0.000 -9.089) 9.089 2.620 ( 0.000 0.000 2.054) 2.054 2.653 ( 0.000 0.000 6.862) 6.862 2.700 ( 0.000 0.000 -4.200) 4.200 2.705 ( 0.000 0.000 -2.104) 2.104 2.765 ( 0.000 0.000 0.136) 0.136 2.820 ( -0.000 -0.000 -0.545) 0.545 2.859 ( 0.000 0.000 2.680) 2.680 2.894 ( 0.000 0.000 -6.029) 6.029 2.911 ( 0.000 0.000 -3.147) 3.147 2.931 ( 0.000 0.000 3.121) 3.121 2.947 ( -0.000 -0.000 6.125) 6.125 3.005 ( 0.000 0.000 4.375) 4.375 3.025 ( 0.000 0.000 -4.078) 4.078 3.083 ( 0.000 0.000 -2.135) 2.135 3.103 ( 0.000 0.000 -5.015) 5.015 3.152 ( 0.000 0.000 0.750) 0.750 3.197 ( 0.000 0.000 2.927) 2.927 3.212 ( 0.000 0.000 -3.462) 3.462 3.214 ( 0.000 0.000 1.866) 1.866 3.268 ( 0.000 0.000 -2.684) 2.684 3.293 ( -0.000 -0.000 -5.088) 5.088 3.347 ( 0.000 0.000 1.281) 1.281 3.390 ( 0.000 0.000 -1.448) 1.448 3.449 ( 0.000 0.000 -1.010) 1.010 3.449 ( 0.000 0.000 -0.361) 0.361 3.456 ( -0.000 -0.000 3.867) 3.867 3.485 ( 0.000 0.000 2.209) 2.209 3.553 ( 0.000 0.000 3.377) 3.377 3.649 ( 0.000 0.000 6.113) 6.113 3.657 ( 0.000 0.000 -5.774) 5.774 3.680 ( 0.000 0.000 7.099) 7.099 3.749 ( 0.000 0.000 4.231) 4.231 3.799 ( 0.000 0.000 9.100) 9.100 3.814 ( 0.000 0.000 -6.481) 6.481 3.870 ( 0.000 0.000 2.181) 2.181 3.933 ( 0.000 0.000 0.541) 0.541 3.935 ( 0.000 0.000 -0.769) 0.769 3.956 ( -0.000 -0.000 -4.951) 4.951 3.965 ( 0.000 0.000 -2.000) 2.000 4.141 ( 0.000 0.000 -1.557) 1.557 4.143 ( 0.000 0.000 -1.641) 1.641 4.332 ( 0.000 0.000 0.849) 0.849 4.351 ( 0.000 0.000 -0.822) 0.822 4.574 ( 0.000 0.000 0.352) 0.352 4.583 ( 0.000 0.000 -0.388) 0.388 4.842 ( 0.000 0.000 -0.238) 0.238 4.858 ( 0.000 0.000 -1.633) 1.633 4.942 ( 0.000 0.000 -0.154) 0.154 4.944 ( 0.000 0.000 -0.381) 0.381 4.963 ( 0.000 0.000 0.635) 0.635 4.967 ( 0.000 0.000 0.354) 0.354 5.141 ( 0.000 0.000 0.710) 0.710 5.157 ( 0.000 0.000 -0.650) 0.650 5.186 ( 0.000 0.000 0.347) 0.347 5.194 ( 0.000 0.000 -0.382) 0.382 5.313 ( 0.000 0.000 0.435) 0.435 5.320 ( 0.000 0.000 -0.213) 0.213 5.499 ( -0.000 -0.000 0.593) 0.593 5.513 ( 0.000 0.000 -0.563) 0.563 5.733 ( -0.000 -0.000 2.692) 2.692 5.740 ( 0.000 0.000 0.196) 0.196 5.783 ( -0.000 -0.000 3.690) 3.690 5.786 ( 0.000 0.000 1.540) 1.540 5.826 ( 0.000 0.000 1.597) 1.597 5.841 ( 0.000 0.000 0.973) 0.973 5.844 ( -0.000 -0.000 1.603) 1.603 5.873 ( 0.000 0.000 -0.287) 0.287 5.904 ( 0.000 0.000 -3.777) 3.777 6.041 ( 0.000 0.000 -11.902) 11.902 6.146 ( 0.000 0.000 3.089) 3.089 6.209 ( -0.000 -0.000 -2.451) 2.451 6.434 ( 0.000 0.000 1.877) 1.877 6.478 ( 0.000 0.000 -1.783) 1.783 6.482 ( 0.000 0.000 1.460) 1.460 6.499 ( 0.000 0.000 6.396) 6.396 6.515 ( 0.000 0.000 -1.355) 1.355 6.611 ( 0.000 0.000 -3.732) 3.732 =================== 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 3/20736 10.0 415.146 245.117 161.993 0.000 0.000 0.000 3/20736 20.0 46.208 42.849 23.802 0.000 0.000 0.000 3/20736 30.0 17.190 17.580 9.024 0.000 0.000 0.000 3/20736 40.0 9.651 10.298 5.184 0.000 0.000 0.000 3/20736 50.0 6.549 7.162 3.598 0.000 0.000 0.000 3/20736 60.0 4.937 5.480 2.759 0.000 0.000 0.000 3/20736 70.0 3.970 4.447 2.245 0.000 0.000 0.000 3/20736 80.0 3.331 3.751 1.897 0.000 0.000 0.000 3/20736 90.0 2.877 3.250 1.647 0.000 0.000 0.000 3/20736 100.0 2.537 2.872 1.457 0.000 0.000 0.000 3/20736 110.0 2.273 2.576 1.309 0.000 0.000 0.000 3/20736 120.0 2.061 2.338 1.188 0.000 0.000 0.000 3/20736 130.0 1.887 2.141 1.089 0.000 0.000 0.000 3/20736 140.0 1.741 1.976 1.006 0.000 0.000 0.000 3/20736 150.0 1.616 1.836 0.934 0.000 0.000 0.000 3/20736 160.0 1.509 1.714 0.873 0.000 0.000 0.000 3/20736 170.0 1.416 1.608 0.819 0.000 0.000 0.000 3/20736 180.0 1.334 1.515 0.772 0.000 0.000 0.000 3/20736 190.0 1.261 1.432 0.729 0.000 0.000 0.000 3/20736 200.0 1.195 1.358 0.692 0.000 0.000 0.000 3/20736 210.0 1.137 1.291 0.658 0.000 0.000 0.000 3/20736 220.0 1.084 1.231 0.627 0.000 0.000 0.000 3/20736 230.0 1.035 1.176 0.599 0.000 0.000 0.000 3/20736 240.0 0.991 1.126 0.574 0.000 0.000 0.000 3/20736 250.0 0.951 1.080 0.550 0.000 0.000 0.000 3/20736 260.0 0.913 1.037 0.529 0.000 0.000 0.000 3/20736 270.0 0.879 0.998 0.509 0.000 0.000 0.000 3/20736 280.0 0.847 0.962 0.490 0.000 0.000 0.000 3/20736 290.0 0.817 0.928 0.473 0.000 0.000 0.000 3/20736 300.0 0.790 0.897 0.457 0.000 0.000 0.000 3/20736 310.0 0.764 0.868 0.442 0.000 0.000 0.000 3/20736 320.0 0.740 0.840 0.428 0.000 0.000 0.000 3/20736 330.0 0.717 0.814 0.415 0.000 0.000 0.000 3/20736 340.0 0.696 0.790 0.403 0.000 0.000 0.000 3/20736 350.0 0.676 0.767 0.391 0.000 0.000 0.000 3/20736 360.0 0.657 0.746 0.380 0.000 0.000 0.000 3/20736 370.0 0.639 0.726 0.370 0.000 0.000 0.000 3/20736 380.0 0.622 0.706 0.360 0.000 0.000 0.000 3/20736 390.0 0.606 0.688 0.351 0.000 0.000 0.000 3/20736 400.0 0.591 0.671 0.342 0.000 0.000 0.000 3/20736 410.0 0.576 0.654 0.334 0.000 0.000 0.000 3/20736 420.0 0.562 0.639 0.326 0.000 0.000 0.000 3/20736 430.0 0.549 0.624 0.318 0.000 0.000 0.000 3/20736 440.0 0.537 0.609 0.311 0.000 0.000 0.000 3/20736 450.0 0.525 0.596 0.304 0.000 0.000 0.000 3/20736 460.0 0.513 0.583 0.297 0.000 0.000 0.000 3/20736 470.0 0.502 0.570 0.291 0.000 0.000 0.000 3/20736 480.0 0.492 0.558 0.285 0.000 0.000 0.000 3/20736 490.0 0.482 0.547 0.279 0.000 0.000 0.000 3/20736 500.0 0.472 0.536 0.273 0.000 0.000 0.000 3/20736 510.0 0.463 0.525 0.268 0.000 0.000 0.000 3/20736 520.0 0.454 0.515 0.263 0.000 0.000 0.000 3/20736 530.0 0.445 0.506 0.258 0.000 0.000 0.000 3/20736 540.0 0.437 0.496 0.253 0.000 0.000 0.000 3/20736 550.0 0.429 0.487 0.248 0.000 0.000 0.000 3/20736 560.0 0.421 0.478 0.244 0.000 0.000 0.000 3/20736 570.0 0.414 0.470 0.240 0.000 0.000 0.000 3/20736 580.0 0.407 0.462 0.236 0.000 0.000 0.000 3/20736 590.0 0.400 0.454 0.232 0.000 0.000 0.000 3/20736 600.0 0.393 0.446 0.228 0.000 0.000 0.000 3/20736 610.0 0.387 0.439 0.224 0.000 0.000 0.000 3/20736 620.0 0.380 0.432 0.220 0.000 0.000 0.000 3/20736 630.0 0.374 0.425 0.217 0.000 0.000 0.000 3/20736 640.0 0.369 0.418 0.213 0.000 0.000 0.000 3/20736 650.0 0.363 0.412 0.210 0.000 0.000 0.000 3/20736 660.0 0.357 0.406 0.207 0.000 0.000 0.000 3/20736 670.0 0.352 0.400 0.204 0.000 0.000 0.000 3/20736 680.0 0.347 0.394 0.201 0.000 0.000 0.000 3/20736 690.0 0.342 0.388 0.198 0.000 0.000 0.000 3/20736 700.0 0.337 0.383 0.195 0.000 0.000 0.000 3/20736 710.0 0.332 0.377 0.192 0.000 0.000 0.000 3/20736 720.0 0.328 0.372 0.190 0.000 0.000 0.000 3/20736 730.0 0.323 0.367 0.187 0.000 0.000 0.000 3/20736 740.0 0.319 0.362 0.185 0.000 0.000 0.000 3/20736 750.0 0.314 0.357 0.182 0.000 0.000 0.000 3/20736 760.0 0.310 0.352 0.180 0.000 0.000 0.000 3/20736 770.0 0.306 0.348 0.177 0.000 0.000 0.000 3/20736 780.0 0.302 0.343 0.175 0.000 0.000 0.000 3/20736 790.0 0.298 0.339 0.173 0.000 0.000 0.000 3/20736 800.0 0.295 0.335 0.171 0.000 0.000 0.000 3/20736 810.0 0.291 0.330 0.169 0.000 0.000 0.000 3/20736 820.0 0.288 0.326 0.167 0.000 0.000 0.000 3/20736 830.0 0.284 0.323 0.165 0.000 0.000 0.000 3/20736 840.0 0.281 0.319 0.163 0.000 0.000 0.000 3/20736 850.0 0.277 0.315 0.161 0.000 0.000 0.000 3/20736 860.0 0.274 0.311 0.159 0.000 0.000 0.000 3/20736 870.0 0.271 0.308 0.157 0.000 0.000 0.000 3/20736 880.0 0.268 0.304 0.155 0.000 0.000 0.000 3/20736 890.0 0.265 0.301 0.153 0.000 0.000 0.000 3/20736 900.0 0.262 0.297 0.152 0.000 0.000 0.000 3/20736 910.0 0.259 0.294 0.150 0.000 0.000 0.000 3/20736 920.0 0.256 0.291 0.148 0.000 0.000 0.000 3/20736 930.0 0.253 0.288 0.147 0.000 0.000 0.000 3/20736 940.0 0.251 0.285 0.145 0.000 0.000 0.000 3/20736 950.0 0.248 0.282 0.144 0.000 0.000 0.000 3/20736 960.0 0.246 0.279 0.142 0.000 0.000 0.000 3/20736 970.0 0.243 0.276 0.141 0.000 0.000 0.000 3/20736 980.0 0.241 0.273 0.139 0.000 0.000 0.000 3/20736 990.0 0.238 0.270 0.138 0.000 0.000 0.000 3/20736 1000.0 0.236 0.268 0.137 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:43:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|