----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:14:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.702936310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.702936310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 2 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 *3 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 4 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 *9 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 10 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37383149775783 208.980 12 Bi 0.50000000000000 0.50000000000000 0.62616850224217 208.980 *13 Se 0.66207027963495 0.82122861330942 0.87535243932300 78.960 14 Se 0.16207027963494 0.32122861330942 0.62464756067700 78.960 15 Se 0.83792972036505 0.67877138669058 0.62464756067700 78.960 16 Se 0.16207027963494 0.67877138669058 0.37535243932300 78.960 17 Se 0.67877138669058 0.16207027963494 0.62464756067700 78.960 18 Se 0.82122861330942 0.33792972036505 0.87535243932300 78.960 19 Se 0.67877138669058 0.83792972036505 0.37535243932300 78.960 20 Se 0.66207027963495 0.17877138669058 0.12464756067700 78.960 21 Se 0.17877138669058 0.33792972036505 0.12464756067700 78.960 22 Se 0.32122861330942 0.83792972036505 0.62464756067700 78.960 23 Se 0.17877138669058 0.66207027963495 0.87535243932300 78.960 24 Se 0.83792972036505 0.32122861330942 0.37535243932300 78.960 25 Se 0.82122861330942 0.66207027963495 0.12464756067700 78.960 26 Se 0.33792972036505 0.17877138669058 0.87535243932300 78.960 27 Se 0.32122861330942 0.16207027963494 0.37535243932300 78.960 28 Se 0.33792972036505 0.82122861330942 0.12464756067700 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.702936310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.702936310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *3 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 3 4 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 4 5 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 5 6 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 6 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 7 8 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 8 *9 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 > 9 10 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 > 10 11 Bi 0.50000000000000 0.50000000000000 0.37383149775783 208.980 > 11 12 Bi 0.50000000000000 0.50000000000000 0.62616850224217 208.980 > 12 *13 Se 0.66207027963495 0.82122861330942 0.87535243932300 78.960 > 13 14 Se 0.16207027963494 0.32122861330942 0.62464756067700 78.960 > 14 15 Se 0.83792972036505 0.67877138669058 0.62464756067700 78.960 > 15 16 Se 0.16207027963494 0.67877138669058 0.37535243932300 78.960 > 16 17 Se 0.67877138669058 0.16207027963494 0.62464756067700 78.960 > 17 18 Se 0.82122861330942 0.33792972036505 0.87535243932300 78.960 > 18 19 Se 0.67877138669058 0.83792972036505 0.37535243932300 78.960 > 19 20 Se 0.66207027963495 0.17877138669058 0.12464756067700 78.960 > 20 21 Se 0.17877138669058 0.33792972036505 0.12464756067700 78.960 > 21 22 Se 0.32122861330942 0.83792972036505 0.62464756067700 78.960 > 22 23 Se 0.17877138669058 0.66207027963495 0.87535243932300 78.960 > 23 24 Se 0.83792972036505 0.32122861330942 0.37535243932300 78.960 > 24 25 Se 0.82122861330942 0.66207027963495 0.12464756067700 78.960 > 25 26 Se 0.33792972036505 0.17877138669058 0.87535243932300 78.960 > 26 27 Se 0.32122861330942 0.16207027963494 0.37535243932300 78.960 > 27 28 Se 0.33792972036505 0.82122861330942 0.12464756067700 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.405872620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.405872620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): *1 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 1 5 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 2 6 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 2 7 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 2 8 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 2 *9 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 3 10 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 3 11 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 3 12 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 3 13 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 4 14 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 4 15 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 4 16 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 4 17 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 5 18 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 5 19 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 5 20 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 5 21 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 6 22 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 6 23 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 6 24 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 6 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 7 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 7 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 7 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 7 29 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 8 30 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 8 31 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 8 32 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 8 *33 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 > 9 34 Bi 0.50000000000000 0.00000000000000 0.12616850224217 208.980 > 9 35 Bi 0.00000000000000 0.50000000000000 0.12616850224217 208.980 > 9 36 Bi 0.50000000000000 0.50000000000000 0.12616850224217 208.980 > 9 37 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 > 10 38 Bi 0.50000000000000 0.00000000000000 0.87383149775783 208.980 > 10 39 Bi 0.00000000000000 0.50000000000000 0.87383149775783 208.980 > 10 40 Bi 0.50000000000000 0.50000000000000 0.87383149775783 208.980 > 10 41 Bi 0.25000000000000 0.25000000000000 0.37383149775783 208.980 > 11 42 Bi 0.75000000000000 0.25000000000000 0.37383149775783 208.980 > 11 43 Bi 0.25000000000000 0.75000000000000 0.37383149775783 208.980 > 11 44 Bi 0.75000000000000 0.75000000000000 0.37383149775783 208.980 > 11 45 Bi 0.25000000000000 0.25000000000000 0.62616850224217 208.980 > 12 46 Bi 0.75000000000000 0.25000000000000 0.62616850224217 208.980 > 12 47 Bi 0.25000000000000 0.75000000000000 0.62616850224217 208.980 > 12 48 Bi 0.75000000000000 0.75000000000000 0.62616850224217 208.980 > 12 *49 Se 0.33103513981747 0.41061430665471 0.87535243932300 78.960 > 13 50 Se 0.83103513981747 0.41061430665471 0.87535243932300 78.960 > 13 51 Se 0.33103513981747 0.91061430665471 0.87535243932300 78.960 > 13 52 Se 0.83103513981747 0.91061430665471 0.87535243932300 78.960 > 13 53 Se 0.08103513981747 0.16061430665471 0.62464756067700 78.960 > 14 54 Se 0.58103513981747 0.16061430665471 0.62464756067700 78.960 > 14 55 Se 0.08103513981747 0.66061430665471 0.62464756067700 78.960 > 14 56 Se 0.58103513981747 0.66061430665471 0.62464756067700 78.960 > 14 57 Se 0.41896486018253 0.33938569334529 0.62464756067700 78.960 > 15 58 Se 0.91896486018253 0.33938569334529 0.62464756067700 78.960 > 15 59 Se 0.41896486018253 0.83938569334529 0.62464756067700 78.960 > 15 60 Se 0.91896486018253 0.83938569334529 0.62464756067700 78.960 > 15 61 Se 0.08103513981747 0.33938569334529 0.37535243932300 78.960 > 16 62 Se 0.58103513981747 0.33938569334529 0.37535243932300 78.960 > 16 63 Se 0.08103513981747 0.83938569334529 0.37535243932300 78.960 > 16 64 Se 0.58103513981747 0.83938569334529 0.37535243932300 78.960 > 16 65 Se 0.33938569334529 0.08103513981747 0.62464756067700 78.960 > 17 66 Se 0.83938569334529 0.08103513981747 0.62464756067700 78.960 > 17 67 Se 0.33938569334529 0.58103513981747 0.62464756067700 78.960 > 17 68 Se 0.83938569334529 0.58103513981747 0.62464756067700 78.960 > 17 69 Se 0.41061430665471 0.16896486018253 0.87535243932300 78.960 > 18 70 Se 0.91061430665471 0.16896486018253 0.87535243932300 78.960 > 18 71 Se 0.41061430665471 0.66896486018253 0.87535243932300 78.960 > 18 72 Se 0.91061430665471 0.66896486018253 0.87535243932300 78.960 > 18 73 Se 0.33938569334529 0.41896486018253 0.37535243932300 78.960 > 19 74 Se 0.83938569334529 0.41896486018253 0.37535243932300 78.960 > 19 75 Se 0.33938569334529 0.91896486018253 0.37535243932300 78.960 > 19 76 Se 0.83938569334529 0.91896486018253 0.37535243932300 78.960 > 19 77 Se 0.33103513981747 0.08938569334529 0.12464756067700 78.960 > 20 78 Se 0.83103513981747 0.08938569334529 0.12464756067700 78.960 > 20 79 Se 0.33103513981747 0.58938569334529 0.12464756067700 78.960 > 20 80 Se 0.83103513981747 0.58938569334529 0.12464756067700 78.960 > 20 81 Se 0.08938569334529 0.16896486018253 0.12464756067700 78.960 > 21 82 Se 0.58938569334529 0.16896486018253 0.12464756067700 78.960 > 21 83 Se 0.08938569334529 0.66896486018253 0.12464756067700 78.960 > 21 84 Se 0.58938569334529 0.66896486018253 0.12464756067700 78.960 > 21 85 Se 0.16061430665471 0.41896486018253 0.62464756067700 78.960 > 22 86 Se 0.66061430665471 0.41896486018253 0.62464756067700 78.960 > 22 87 Se 0.16061430665471 0.91896486018253 0.62464756067700 78.960 > 22 88 Se 0.66061430665471 0.91896486018253 0.62464756067700 78.960 > 22 89 Se 0.08938569334529 0.33103513981747 0.87535243932300 78.960 > 23 90 Se 0.58938569334529 0.33103513981747 0.87535243932300 78.960 > 23 91 Se 0.08938569334529 0.83103513981747 0.87535243932300 78.960 > 23 92 Se 0.58938569334529 0.83103513981747 0.87535243932300 78.960 > 23 93 Se 0.41896486018253 0.16061430665471 0.37535243932300 78.960 > 24 94 Se 0.91896486018253 0.16061430665471 0.37535243932300 78.960 > 24 95 Se 0.41896486018253 0.66061430665471 0.37535243932300 78.960 > 24 96 Se 0.91896486018253 0.66061430665471 0.37535243932300 78.960 > 24 97 Se 0.41061430665471 0.33103513981747 0.12464756067700 78.960 > 25 98 Se 0.91061430665471 0.33103513981747 0.12464756067700 78.960 > 25 99 Se 0.41061430665471 0.83103513981747 0.12464756067700 78.960 > 25 100 Se 0.91061430665471 0.83103513981747 0.12464756067700 78.960 > 25 101 Se 0.16896486018253 0.08938569334529 0.87535243932300 78.960 > 26 102 Se 0.66896486018253 0.08938569334529 0.87535243932300 78.960 > 26 103 Se 0.16896486018253 0.58938569334529 0.87535243932300 78.960 > 26 104 Se 0.66896486018253 0.58938569334529 0.87535243932300 78.960 > 26 105 Se 0.16061430665471 0.08103513981747 0.37535243932300 78.960 > 27 106 Se 0.66061430665471 0.08103513981747 0.37535243932300 78.960 > 27 107 Se 0.16061430665471 0.58103513981747 0.37535243932300 78.960 > 27 108 Se 0.66061430665471 0.58103513981747 0.37535243932300 78.960 > 27 109 Se 0.16896486018253 0.41061430665471 0.12464756067700 78.960 > 28 110 Se 0.66896486018253 0.41061430665471 0.12464756067700 78.960 > 28 111 Se 0.16896486018253 0.91061430665471 0.12464756067700 78.960 > 28 112 Se 0.66896486018253 0.91061430665471 0.12464756067700 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4197886 0.0000000 0.0000000 0.0000000 9.4197886 0.0000000 0.0000000 0.0000000 9.1678850 -------------------------- Born effective charges -------------------------- 1 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 2 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 3 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 4 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 5 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 6 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 7 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 8 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 9 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 10 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 11 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 12 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 13 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 14 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 15 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 16 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 17 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 18 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 19 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 20 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 21 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 22 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 23 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 24 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 25 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 26 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 27 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 28 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.994 Solver_block: 200 / 240 - Time: 1.032 Solver_block: 240 / 240 - Time: 0.474 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.518 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 945), data: False |-- (133, 129), data: True |-- (213, 209), data: True |-- (245, 239), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:14:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:14:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.702936310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.702936310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): 1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 2 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 3 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 4 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 9 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 10 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37383149775783 208.980 12 Bi 0.50000000000000 0.50000000000000 0.62616850224217 208.980 13 Se 0.66207027963495 0.82122861330942 0.87535243932300 78.960 14 Se 0.16207027963494 0.32122861330942 0.62464756067700 78.960 15 Se 0.83792972036505 0.67877138669058 0.62464756067700 78.960 16 Se 0.16207027963494 0.67877138669058 0.37535243932300 78.960 17 Se 0.67877138669058 0.16207027963494 0.62464756067700 78.960 18 Se 0.82122861330942 0.33792972036505 0.87535243932300 78.960 19 Se 0.67877138669058 0.83792972036505 0.37535243932300 78.960 20 Se 0.66207027963495 0.17877138669058 0.12464756067700 78.960 21 Se 0.17877138669058 0.33792972036505 0.12464756067700 78.960 22 Se 0.32122861330942 0.83792972036505 0.62464756067700 78.960 23 Se 0.17877138669058 0.66207027963495 0.87535243932300 78.960 24 Se 0.83792972036505 0.32122861330942 0.37535243932300 78.960 25 Se 0.82122861330942 0.66207027963495 0.12464756067700 78.960 26 Se 0.33792972036505 0.17877138669058 0.87535243932300 78.960 27 Se 0.32122861330942 0.16207027963494 0.37535243932300 78.960 28 Se 0.33792972036505 0.82122861330942 0.12464756067700 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.405872620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.405872620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 1 5 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 5 6 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 5 7 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 5 8 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 5 9 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 13 14 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 13 15 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 13 16 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 13 17 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 17 18 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 17 19 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 17 20 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 17 21 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 21 22 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 21 23 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 21 24 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 21 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 25 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 25 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 25 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 29 30 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 29 31 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 29 32 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 29 33 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.12616850224217 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.12616850224217 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.12616850224217 208.980 > 33 37 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 > 37 38 Bi 0.50000000000000 0.00000000000000 0.87383149775783 208.980 > 37 39 Bi 0.00000000000000 0.50000000000000 0.87383149775783 208.980 > 37 40 Bi 0.50000000000000 0.50000000000000 0.87383149775783 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.37383149775783 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.37383149775783 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.37383149775783 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.37383149775783 208.980 > 41 45 Bi 0.25000000000000 0.25000000000000 0.62616850224217 208.980 > 45 46 Bi 0.75000000000000 0.25000000000000 0.62616850224217 208.980 > 45 47 Bi 0.25000000000000 0.75000000000000 0.62616850224217 208.980 > 45 48 Bi 0.75000000000000 0.75000000000000 0.62616850224217 208.980 > 45 49 Se 0.33103513981747 0.41061430665471 0.87535243932300 78.960 > 49 50 Se 0.83103513981747 0.41061430665471 0.87535243932300 78.960 > 49 51 Se 0.33103513981747 0.91061430665471 0.87535243932300 78.960 > 49 52 Se 0.83103513981747 0.91061430665471 0.87535243932300 78.960 > 49 53 Se 0.08103513981747 0.16061430665471 0.62464756067700 78.960 > 53 54 Se 0.58103513981747 0.16061430665471 0.62464756067700 78.960 > 53 55 Se 0.08103513981747 0.66061430665471 0.62464756067700 78.960 > 53 56 Se 0.58103513981747 0.66061430665471 0.62464756067700 78.960 > 53 57 Se 0.41896486018253 0.33938569334529 0.62464756067700 78.960 > 57 58 Se 0.91896486018253 0.33938569334529 0.62464756067700 78.960 > 57 59 Se 0.41896486018253 0.83938569334529 0.62464756067700 78.960 > 57 60 Se 0.91896486018253 0.83938569334529 0.62464756067700 78.960 > 57 61 Se 0.08103513981747 0.33938569334529 0.37535243932300 78.960 > 61 62 Se 0.58103513981747 0.33938569334529 0.37535243932300 78.960 > 61 63 Se 0.08103513981747 0.83938569334529 0.37535243932300 78.960 > 61 64 Se 0.58103513981747 0.83938569334529 0.37535243932300 78.960 > 61 65 Se 0.33938569334529 0.08103513981747 0.62464756067700 78.960 > 65 66 Se 0.83938569334529 0.08103513981747 0.62464756067700 78.960 > 65 67 Se 0.33938569334529 0.58103513981747 0.62464756067700 78.960 > 65 68 Se 0.83938569334529 0.58103513981747 0.62464756067700 78.960 > 65 69 Se 0.41061430665471 0.16896486018253 0.87535243932300 78.960 > 69 70 Se 0.91061430665471 0.16896486018253 0.87535243932300 78.960 > 69 71 Se 0.41061430665471 0.66896486018253 0.87535243932300 78.960 > 69 72 Se 0.91061430665471 0.66896486018253 0.87535243932300 78.960 > 69 73 Se 0.33938569334529 0.41896486018253 0.37535243932300 78.960 > 73 74 Se 0.83938569334529 0.41896486018253 0.37535243932300 78.960 > 73 75 Se 0.33938569334529 0.91896486018253 0.37535243932300 78.960 > 73 76 Se 0.83938569334529 0.91896486018253 0.37535243932300 78.960 > 73 77 Se 0.33103513981747 0.08938569334529 0.12464756067700 78.960 > 77 78 Se 0.83103513981747 0.08938569334529 0.12464756067700 78.960 > 77 79 Se 0.33103513981747 0.58938569334529 0.12464756067700 78.960 > 77 80 Se 0.83103513981747 0.58938569334529 0.12464756067700 78.960 > 77 81 Se 0.08938569334529 0.16896486018253 0.12464756067700 78.960 > 81 82 Se 0.58938569334529 0.16896486018253 0.12464756067700 78.960 > 81 83 Se 0.08938569334529 0.66896486018253 0.12464756067700 78.960 > 81 84 Se 0.58938569334529 0.66896486018253 0.12464756067700 78.960 > 81 85 Se 0.16061430665471 0.41896486018253 0.62464756067700 78.960 > 85 86 Se 0.66061430665471 0.41896486018253 0.62464756067700 78.960 > 85 87 Se 0.16061430665471 0.91896486018253 0.62464756067700 78.960 > 85 88 Se 0.66061430665471 0.91896486018253 0.62464756067700 78.960 > 85 89 Se 0.08938569334529 0.33103513981747 0.87535243932300 78.960 > 89 90 Se 0.58938569334529 0.33103513981747 0.87535243932300 78.960 > 89 91 Se 0.08938569334529 0.83103513981747 0.87535243932300 78.960 > 89 92 Se 0.58938569334529 0.83103513981747 0.87535243932300 78.960 > 89 93 Se 0.41896486018253 0.16061430665471 0.37535243932300 78.960 > 93 94 Se 0.91896486018253 0.16061430665471 0.37535243932300 78.960 > 93 95 Se 0.41896486018253 0.66061430665471 0.37535243932300 78.960 > 93 96 Se 0.91896486018253 0.66061430665471 0.37535243932300 78.960 > 93 97 Se 0.41061430665471 0.33103513981747 0.12464756067700 78.960 > 97 98 Se 0.91061430665471 0.33103513981747 0.12464756067700 78.960 > 97 99 Se 0.41061430665471 0.83103513981747 0.12464756067700 78.960 > 97 100 Se 0.91061430665471 0.83103513981747 0.12464756067700 78.960 > 97 101 Se 0.16896486018253 0.08938569334529 0.87535243932300 78.960 > 101 102 Se 0.66896486018253 0.08938569334529 0.87535243932300 78.960 > 101 103 Se 0.16896486018253 0.58938569334529 0.87535243932300 78.960 > 101 104 Se 0.66896486018253 0.58938569334529 0.87535243932300 78.960 > 101 105 Se 0.16061430665471 0.08103513981747 0.37535243932300 78.960 > 105 106 Se 0.66061430665471 0.08103513981747 0.37535243932300 78.960 > 105 107 Se 0.16061430665471 0.58103513981747 0.37535243932300 78.960 > 105 108 Se 0.66061430665471 0.58103513981747 0.37535243932300 78.960 > 105 109 Se 0.16896486018253 0.41061430665471 0.12464756067700 78.960 > 109 110 Se 0.66896486018253 0.41061430665471 0.12464756067700 78.960 > 109 111 Se 0.16896486018253 0.91061430665471 0.12464756067700 78.960 > 109 112 Se 0.66896486018253 0.91061430665471 0.12464756067700 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4197886 0.0000000 0.0000000 0.0000000 9.4197886 0.0000000 0.0000000 0.0000000 9.1678850 -------------------------- Born effective charges -------------------------- 1 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 2 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 3 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 4 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 5 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 6 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 7 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 8 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 9 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 10 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 11 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 12 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 13 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 14 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 15 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 16 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 17 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 18 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 19 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 20 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 21 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 22 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 23 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 24 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 25 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 26 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 27 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 28 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 19:15:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:15:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nnc (126) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.702936310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.702936310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): 1 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 2 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 3 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 4 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 5 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 7 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 9 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 10 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 11 Bi 0.50000000000000 0.50000000000000 0.37383149775783 208.980 12 Bi 0.50000000000000 0.50000000000000 0.62616850224217 208.980 13 Se 0.66207027963495 0.82122861330942 0.87535243932300 78.960 14 Se 0.16207027963494 0.32122861330942 0.62464756067700 78.960 15 Se 0.83792972036505 0.67877138669058 0.62464756067700 78.960 16 Se 0.16207027963494 0.67877138669058 0.37535243932300 78.960 17 Se 0.67877138669058 0.16207027963494 0.62464756067700 78.960 18 Se 0.82122861330942 0.33792972036505 0.87535243932300 78.960 19 Se 0.67877138669058 0.83792972036505 0.37535243932300 78.960 20 Se 0.66207027963495 0.17877138669058 0.12464756067700 78.960 21 Se 0.17877138669058 0.33792972036505 0.12464756067700 78.960 22 Se 0.32122861330942 0.83792972036505 0.62464756067700 78.960 23 Se 0.17877138669058 0.66207027963495 0.87535243932300 78.960 24 Se 0.83792972036505 0.32122861330942 0.37535243932300 78.960 25 Se 0.82122861330942 0.66207027963495 0.12464756067700 78.960 26 Se 0.33792972036505 0.17877138669058 0.87535243932300 78.960 27 Se 0.32122861330942 0.16207027963494 0.37535243932300 78.960 28 Se 0.33792972036505 0.82122861330942 0.12464756067700 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.405872620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.405872620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.498575180000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 1 5 Ga 0.00000000000000 0.25000000000000 0.75000000000000 69.723 > 5 6 Ga 0.50000000000000 0.25000000000000 0.75000000000000 69.723 > 5 7 Ga 0.00000000000000 0.75000000000000 0.75000000000000 69.723 > 5 8 Ga 0.50000000000000 0.75000000000000 0.75000000000000 69.723 > 5 9 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.00000000000000 0.25000000000000 0.25000000000000 69.723 > 13 14 Ga 0.50000000000000 0.25000000000000 0.25000000000000 69.723 > 13 15 Ga 0.00000000000000 0.75000000000000 0.25000000000000 69.723 > 13 16 Ga 0.50000000000000 0.75000000000000 0.25000000000000 69.723 > 13 17 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 17 18 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 17 19 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 17 20 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 17 21 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 21 22 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 21 23 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 21 24 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 21 25 Ga 0.00000000000000 0.25000000000000 0.50000000000000 69.723 > 25 26 Ga 0.50000000000000 0.25000000000000 0.50000000000000 69.723 > 25 27 Ga 0.00000000000000 0.75000000000000 0.50000000000000 69.723 > 25 28 Ga 0.50000000000000 0.75000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.00000000000000 69.723 > 29 30 Ga 0.75000000000000 0.00000000000000 0.00000000000000 69.723 > 29 31 Ga 0.25000000000000 0.50000000000000 0.00000000000000 69.723 > 29 32 Ga 0.75000000000000 0.50000000000000 0.00000000000000 69.723 > 29 33 Bi 0.00000000000000 0.00000000000000 0.12616850224217 208.980 > 33 34 Bi 0.50000000000000 0.00000000000000 0.12616850224217 208.980 > 33 35 Bi 0.00000000000000 0.50000000000000 0.12616850224217 208.980 > 33 36 Bi 0.50000000000000 0.50000000000000 0.12616850224217 208.980 > 33 37 Bi 0.00000000000000 0.00000000000000 0.87383149775783 208.980 > 37 38 Bi 0.50000000000000 0.00000000000000 0.87383149775783 208.980 > 37 39 Bi 0.00000000000000 0.50000000000000 0.87383149775783 208.980 > 37 40 Bi 0.50000000000000 0.50000000000000 0.87383149775783 208.980 > 37 41 Bi 0.25000000000000 0.25000000000000 0.37383149775783 208.980 > 41 42 Bi 0.75000000000000 0.25000000000000 0.37383149775783 208.980 > 41 43 Bi 0.25000000000000 0.75000000000000 0.37383149775783 208.980 > 41 44 Bi 0.75000000000000 0.75000000000000 0.37383149775783 208.980 > 41 45 Bi 0.25000000000000 0.25000000000000 0.62616850224217 208.980 > 45 46 Bi 0.75000000000000 0.25000000000000 0.62616850224217 208.980 > 45 47 Bi 0.25000000000000 0.75000000000000 0.62616850224217 208.980 > 45 48 Bi 0.75000000000000 0.75000000000000 0.62616850224217 208.980 > 45 49 Se 0.33103513981747 0.41061430665471 0.87535243932300 78.960 > 49 50 Se 0.83103513981747 0.41061430665471 0.87535243932300 78.960 > 49 51 Se 0.33103513981747 0.91061430665471 0.87535243932300 78.960 > 49 52 Se 0.83103513981747 0.91061430665471 0.87535243932300 78.960 > 49 53 Se 0.08103513981747 0.16061430665471 0.62464756067700 78.960 > 53 54 Se 0.58103513981747 0.16061430665471 0.62464756067700 78.960 > 53 55 Se 0.08103513981747 0.66061430665471 0.62464756067700 78.960 > 53 56 Se 0.58103513981747 0.66061430665471 0.62464756067700 78.960 > 53 57 Se 0.41896486018253 0.33938569334529 0.62464756067700 78.960 > 57 58 Se 0.91896486018253 0.33938569334529 0.62464756067700 78.960 > 57 59 Se 0.41896486018253 0.83938569334529 0.62464756067700 78.960 > 57 60 Se 0.91896486018253 0.83938569334529 0.62464756067700 78.960 > 57 61 Se 0.08103513981747 0.33938569334529 0.37535243932300 78.960 > 61 62 Se 0.58103513981747 0.33938569334529 0.37535243932300 78.960 > 61 63 Se 0.08103513981747 0.83938569334529 0.37535243932300 78.960 > 61 64 Se 0.58103513981747 0.83938569334529 0.37535243932300 78.960 > 61 65 Se 0.33938569334529 0.08103513981747 0.62464756067700 78.960 > 65 66 Se 0.83938569334529 0.08103513981747 0.62464756067700 78.960 > 65 67 Se 0.33938569334529 0.58103513981747 0.62464756067700 78.960 > 65 68 Se 0.83938569334529 0.58103513981747 0.62464756067700 78.960 > 65 69 Se 0.41061430665471 0.16896486018253 0.87535243932300 78.960 > 69 70 Se 0.91061430665471 0.16896486018253 0.87535243932300 78.960 > 69 71 Se 0.41061430665471 0.66896486018253 0.87535243932300 78.960 > 69 72 Se 0.91061430665471 0.66896486018253 0.87535243932300 78.960 > 69 73 Se 0.33938569334529 0.41896486018253 0.37535243932300 78.960 > 73 74 Se 0.83938569334529 0.41896486018253 0.37535243932300 78.960 > 73 75 Se 0.33938569334529 0.91896486018253 0.37535243932300 78.960 > 73 76 Se 0.83938569334529 0.91896486018253 0.37535243932300 78.960 > 73 77 Se 0.33103513981747 0.08938569334529 0.12464756067700 78.960 > 77 78 Se 0.83103513981747 0.08938569334529 0.12464756067700 78.960 > 77 79 Se 0.33103513981747 0.58938569334529 0.12464756067700 78.960 > 77 80 Se 0.83103513981747 0.58938569334529 0.12464756067700 78.960 > 77 81 Se 0.08938569334529 0.16896486018253 0.12464756067700 78.960 > 81 82 Se 0.58938569334529 0.16896486018253 0.12464756067700 78.960 > 81 83 Se 0.08938569334529 0.66896486018253 0.12464756067700 78.960 > 81 84 Se 0.58938569334529 0.66896486018253 0.12464756067700 78.960 > 81 85 Se 0.16061430665471 0.41896486018253 0.62464756067700 78.960 > 85 86 Se 0.66061430665471 0.41896486018253 0.62464756067700 78.960 > 85 87 Se 0.16061430665471 0.91896486018253 0.62464756067700 78.960 > 85 88 Se 0.66061430665471 0.91896486018253 0.62464756067700 78.960 > 85 89 Se 0.08938569334529 0.33103513981747 0.87535243932300 78.960 > 89 90 Se 0.58938569334529 0.33103513981747 0.87535243932300 78.960 > 89 91 Se 0.08938569334529 0.83103513981747 0.87535243932300 78.960 > 89 92 Se 0.58938569334529 0.83103513981747 0.87535243932300 78.960 > 89 93 Se 0.41896486018253 0.16061430665471 0.37535243932300 78.960 > 93 94 Se 0.91896486018253 0.16061430665471 0.37535243932300 78.960 > 93 95 Se 0.41896486018253 0.66061430665471 0.37535243932300 78.960 > 93 96 Se 0.91896486018253 0.66061430665471 0.37535243932300 78.960 > 93 97 Se 0.41061430665471 0.33103513981747 0.12464756067700 78.960 > 97 98 Se 0.91061430665471 0.33103513981747 0.12464756067700 78.960 > 97 99 Se 0.41061430665471 0.83103513981747 0.12464756067700 78.960 > 97 100 Se 0.91061430665471 0.83103513981747 0.12464756067700 78.960 > 97 101 Se 0.16896486018253 0.08938569334529 0.87535243932300 78.960 > 101 102 Se 0.66896486018253 0.08938569334529 0.87535243932300 78.960 > 101 103 Se 0.16896486018253 0.58938569334529 0.87535243932300 78.960 > 101 104 Se 0.66896486018253 0.58938569334529 0.87535243932300 78.960 > 101 105 Se 0.16061430665471 0.08103513981747 0.37535243932300 78.960 > 105 106 Se 0.66061430665471 0.08103513981747 0.37535243932300 78.960 > 105 107 Se 0.16061430665471 0.58103513981747 0.37535243932300 78.960 > 105 108 Se 0.66061430665471 0.58103513981747 0.37535243932300 78.960 > 105 109 Se 0.16896486018253 0.41061430665471 0.12464756067700 78.960 > 109 110 Se 0.66896486018253 0.41061430665471 0.12464756067700 78.960 > 109 111 Se 0.16896486018253 0.91061430665471 0.12464756067700 78.960 > 109 112 Se 0.66896486018253 0.91061430665471 0.12464756067700 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4197886 0.0000000 0.0000000 0.0000000 9.4197886 0.0000000 0.0000000 0.0000000 9.1678850 -------------------------- Born effective charges -------------------------- 1 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 2 Ga 2.2666200 -1.0915849 0.0000000 1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 3 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 4 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 5 Ga 1.2346894 0.0000000 0.0000000 -0.0000000 3.2145286 0.0000000 0.0000000 0.0000000 3.4144171 6 Ga 2.2666200 1.0915849 0.0000000 -1.0915849 2.2666200 0.0000000 0.0000000 0.0000000 3.6523996 7 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 8 Ga 3.2145286 0.0000000 0.0000000 -0.0000000 1.2346894 0.0000000 0.0000000 0.0000000 3.4144171 9 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 10 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 11 Bi 4.7132305 -1.0986229 0.0000000 1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 12 Bi 4.7132305 1.0986229 0.0000000 -1.0986229 4.7132305 0.0000000 0.0000000 0.0000000 0.7288497 13 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 14 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 15 Se -3.4337601 0.2978429 -0.0056572 -0.0600868 -1.1684696 -0.0389944 -0.1086632 -0.0083146 -1.9489166 16 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 17 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 18 Se -1.1684696 0.0600868 -0.0389944 -0.2978429 -3.4337601 0.0056572 -0.0083146 0.1086632 -1.9489166 19 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 20 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 21 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 22 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 23 Se -1.1684696 0.0600868 0.0389944 -0.2978429 -3.4337601 -0.0056572 0.0083146 -0.1086632 -1.9489166 24 Se -3.4337601 -0.2978429 0.0056572 0.0600868 -1.1684696 -0.0389944 0.1086632 -0.0083146 -1.9489166 25 Se -1.1684696 -0.0600868 0.0389944 0.2978429 -3.4337601 0.0056572 0.0083146 0.1086632 -1.9489166 26 Se -3.4337601 0.2978429 0.0056572 -0.0600868 -1.1684696 0.0389944 0.1086632 0.0083146 -1.9489166 27 Se -1.1684696 -0.0600868 -0.0389944 0.2978429 -3.4337601 -0.0056572 -0.0083146 -0.1086632 -1.9489166 28 Se -3.4337601 -0.2978429 -0.0056572 0.0600868 -1.1684696 0.0389944 -0.1086632 0.0083146 -1.9489166 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 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 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( -0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 -0.000) 0.000 1.173 ( 0.000 0.000 -0.000) 0.000 1.211 ( 0.000 0.000 -0.000) 0.000 1.410 ( 0.000 0.000 -0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.447 ( -0.000 0.000 0.000) 0.000 1.447 ( -0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.572 ( -0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 -0.000) 0.000 1.893 ( 0.000 0.000 -0.000) 0.000 2.143 ( 0.000 0.000 -0.000) 0.000 2.143 ( -0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 -0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 -0.000) 0.000 2.286 ( 0.000 -0.000 -0.000) 0.000 2.537 ( 0.000 0.000 -0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 -0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 -0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 -0.000) 0.000 3.048 ( 0.000 0.000 -0.000) 0.000 3.232 ( 0.000 0.000 -0.000) 0.000 3.338 ( 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 3.620 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 -0.000 -0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 -0.000) 0.000 3.834 ( 0.000 -0.000 0.000) 0.000 3.834 ( 0.000 -0.000 -0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 -0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 6.006 ( -0.000 0.000 -0.000) 0.000 6.006 ( 0.000 -0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.217 ( -0.000 0.000 0.000) 0.000 6.246 ( 0.000 -0.000 -0.000) 0.000 6.246 ( 0.000 0.000 -0.000) 0.000 6.539 ( 0.000 0.000 -0.000) 0.000 6.633 ( 0.000 0.000 -0.000) 0.000 7.071 ( 0.000 0.000 -0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 -0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 -0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.612 ( -0.000 0.000 -0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 8.107 ( 0.000 0.000 -0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 -0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 12.079 0.000 0.000) 12.079 0.302 ( 14.840 0.000 0.000) 14.840 0.538 ( 22.633 0.000 0.000) 22.633 0.843 ( 2.928 0.000 0.000) 2.928 0.974 ( 12.897 0.000 0.000) 12.897 1.149 ( -0.542 0.000 0.000) 0.542 1.221 ( 4.233 0.000 0.000) 4.233 1.292 ( 4.904 0.000 0.000) 4.904 1.418 ( -0.260 0.000 0.000) 0.260 1.423 ( -1.710 0.000 0.000) 1.710 1.432 ( -1.194 0.000 0.000) 1.194 1.471 ( 2.855 0.000 0.000) 2.855 1.529 ( -3.053 0.000 0.000) 3.053 1.576 ( 0.167 0.000 0.000) 0.167 1.587 ( -0.349 0.000 0.000) 0.349 1.655 ( -3.848 0.000 0.000) 3.848 1.904 ( 1.601 0.000 0.000) 1.601 1.935 ( 3.567 0.000 0.000) 3.567 2.166 ( -1.600 0.000 0.000) 1.600 2.168 ( 1.416 0.000 0.000) 1.416 2.226 ( -4.228 0.000 0.000) 4.228 2.268 ( -1.657 0.000 0.000) 1.657 2.269 ( -1.713 0.000 0.000) 1.713 2.284 ( -0.237 0.000 0.000) 0.237 2.547 ( 0.748 0.000 0.000) 0.748 2.573 ( -4.291 0.000 0.000) 4.291 2.599 ( -2.850 0.000 0.000) 2.850 2.647 ( -2.612 0.000 0.000) 2.612 2.709 ( 1.453 0.000 0.000) 1.453 2.768 ( 1.194 0.000 0.000) 1.194 2.990 ( -4.878 0.000 0.000) 4.878 2.992 ( -1.658 0.000 0.000) 1.658 3.247 ( 1.276 0.000 0.000) 1.276 3.334 ( -0.235 0.000 0.000) 0.235 3.480 ( -7.143 0.000 0.000) 7.143 3.539 ( -7.508 0.000 0.000) 7.508 3.555 ( -0.281 0.000 0.000) 0.281 3.632 ( 0.583 0.000 0.000) 0.583 3.638 ( -1.594 0.000 0.000) 1.594 3.705 ( 0.884 0.000 0.000) 0.884 3.709 ( 0.217 0.000 0.000) 0.217 3.792 ( -1.615 0.000 0.000) 1.615 3.835 ( 4.465 0.000 0.000) 4.465 3.873 ( 2.003 0.000 0.000) 2.003 3.880 ( 0.909 0.000 0.000) 0.909 4.008 ( 10.023 0.000 0.000) 10.023 4.010 ( -0.271 0.000 0.000) 0.271 4.029 ( 9.443 0.000 0.000) 9.443 4.087 ( -0.988 0.000 0.000) 0.988 4.283 ( -3.188 0.000 0.000) 3.188 4.554 ( 0.352 0.000 0.000) 0.352 4.605 ( -0.700 0.000 0.000) 0.700 4.855 ( 0.034 0.000 0.000) 0.034 4.973 ( -1.658 0.000 0.000) 1.658 5.489 ( -0.748 0.000 0.000) 0.748 5.493 ( -0.654 0.000 0.000) 0.654 5.571 ( -0.694 0.000 0.000) 0.694 5.611 ( -0.926 0.000 0.000) 0.926 5.890 ( -1.199 0.000 0.000) 1.199 5.916 ( -1.900 0.000 0.000) 1.900 5.939 ( 0.790 0.000 0.000) 0.790 5.950 ( 1.478 0.000 0.000) 1.478 6.004 ( -0.266 0.000 0.000) 0.266 6.013 ( 0.495 0.000 0.000) 0.495 6.222 ( 0.442 0.000 0.000) 0.442 6.226 ( 0.750 0.000 0.000) 0.750 6.248 ( 0.153 0.000 0.000) 0.153 6.250 ( 0.348 0.000 0.000) 0.348 6.544 ( 0.467 0.000 0.000) 0.467 6.625 ( -0.650 0.000 0.000) 0.650 7.101 ( 2.298 0.000 0.000) 2.298 7.285 ( 0.077 0.000 0.000) 0.077 7.317 ( 3.174 0.000 0.000) 3.174 7.331 ( 2.410 0.000 0.000) 2.410 7.369 ( 5.721 0.000 0.000) 5.721 7.608 ( -0.294 0.000 0.000) 0.294 7.632 ( 2.006 0.000 0.000) 2.006 7.687 ( -0.534 0.000 0.000) 0.534 7.734 ( 0.821 0.000 0.000) 0.821 7.764 ( -1.195 0.000 0.000) 1.195 8.051 ( -4.899 0.000 0.000) 4.899 8.085 ( -4.765 0.000 0.000) 4.765 8.452 ( -1.522 0.000 0.000) 1.522 8.598 ( -3.837 0.000 0.000) 3.837 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 11.579 0.000 0.000) 11.579 0.631 ( 14.797 0.000 0.000) 14.797 0.875 ( -0.753 0.000 0.000) 0.753 0.935 ( 13.367 0.000 0.000) 13.367 1.140 ( -1.864 0.000 0.000) 1.864 1.180 ( 2.529 0.000 0.000) 2.529 1.314 ( -4.194 0.000 0.000) 4.194 1.344 ( 6.684 0.000 0.000) 6.684 1.397 ( -2.884 0.000 0.000) 2.884 1.419 ( 2.744 0.000 0.000) 2.744 1.439 ( 4.854 0.000 0.000) 4.854 1.457 ( -1.787 0.000 0.000) 1.787 1.541 ( -3.253 0.000 0.000) 3.253 1.553 ( 4.059 0.000 0.000) 4.059 1.570 ( -0.706 0.000 0.000) 0.706 1.582 ( -3.403 0.000 0.000) 3.403 1.964 ( 3.303 0.000 0.000) 3.303 2.025 ( 4.199 0.000 0.000) 4.199 2.096 ( -4.700 0.000 0.000) 4.700 2.117 ( -2.479 0.000 0.000) 2.479 2.210 ( -3.607 0.000 0.000) 3.607 2.215 ( -3.121 0.000 0.000) 3.121 2.226 ( 1.885 0.000 0.000) 1.885 2.276 ( -0.554 0.000 0.000) 0.554 2.494 ( -2.059 0.000 0.000) 2.059 2.556 ( -0.936 0.000 0.000) 0.936 2.560 ( 0.256 0.000 0.000) 0.256 2.566 ( -4.251 0.000 0.000) 4.251 2.736 ( 1.327 0.000 0.000) 1.327 2.806 ( 2.298 0.000 0.000) 2.298 2.869 ( -5.494 0.000 0.000) 5.494 2.938 ( -3.150 0.000 0.000) 3.150 3.282 ( 1.750 0.000 0.000) 1.750 3.330 ( -0.318 0.000 0.000) 0.318 3.358 ( -3.580 0.000 0.000) 3.580 3.397 ( -5.038 0.000 0.000) 5.038 3.560 ( 0.510 0.000 0.000) 0.510 3.606 ( -1.477 0.000 0.000) 1.477 3.659 ( 1.875 0.000 0.000) 1.875 3.723 ( 0.818 0.000 0.000) 0.818 3.726 ( 0.820 0.000 0.000) 0.820 3.754 ( -1.986 0.000 0.000) 1.986 3.899 ( 1.086 0.000 0.000) 1.086 3.907 ( 0.988 0.000 0.000) 0.988 3.937 ( 3.639 0.000 0.000) 3.639 4.003 ( -0.374 0.000 0.000) 0.374 4.077 ( 0.687 0.000 0.000) 0.687 4.192 ( 6.411 0.000 0.000) 6.411 4.198 ( -4.161 0.000 0.000) 4.161 4.205 ( 6.096 0.000 0.000) 6.096 4.565 ( 0.577 0.000 0.000) 0.577 4.588 ( -0.781 0.000 0.000) 0.781 4.861 ( 0.607 0.000 0.000) 0.607 4.929 ( -2.248 0.000 0.000) 2.248 5.474 ( -0.478 0.000 0.000) 0.478 5.478 ( -0.599 0.000 0.000) 0.599 5.558 ( -0.312 0.000 0.000) 0.312 5.587 ( -1.238 0.000 0.000) 1.238 5.863 ( -1.085 0.000 0.000) 1.085 5.873 ( -1.703 0.000 0.000) 1.703 5.959 ( 0.957 0.000 0.000) 0.957 5.987 ( 1.661 0.000 0.000) 1.661 5.994 ( -0.600 0.000 0.000) 0.600 6.021 ( 0.155 0.000 0.000) 0.155 6.234 ( 0.526 0.000 0.000) 0.526 6.245 ( 0.831 0.000 0.000) 0.831 6.249 ( -0.097 0.000 0.000) 0.097 6.257 ( 0.259 0.000 0.000) 0.259 6.559 ( 0.907 0.000 0.000) 0.907 6.606 ( -1.073 0.000 0.000) 1.073 7.156 ( 2.684 0.000 0.000) 2.684 7.267 ( -1.795 0.000 0.000) 1.795 7.389 ( 2.574 0.000 0.000) 2.574 7.393 ( 3.101 0.000 0.000) 3.101 7.521 ( 7.326 0.000 0.000) 7.326 7.601 ( -0.187 0.000 0.000) 0.187 7.651 ( -2.134 0.000 0.000) 2.134 7.692 ( 2.511 0.000 0.000) 2.511 7.732 ( -0.994 0.000 0.000) 0.994 7.781 ( 3.034 0.000 0.000) 3.034 7.919 ( -6.537 0.000 0.000) 6.537 7.964 ( -5.692 0.000 0.000) 5.692 8.424 ( -0.697 0.000 0.000) 0.697 8.503 ( -4.318 0.000 0.000) 4.318 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -7.374 0.000 0.000) 7.374 0.738 ( 7.374 0.000 0.000) 7.374 0.973 ( -11.866 0.000 0.000) 11.866 0.973 ( 11.866 0.000 0.000) 11.866 1.129 ( -5.511 0.000 0.000) 5.511 1.129 ( 5.511 0.000 0.000) 5.511 1.308 ( -3.568 0.000 0.000) 3.568 1.308 ( 3.568 0.000 0.000) 3.568 1.471 ( -3.917 0.000 0.000) 3.917 1.471 ( 3.917 0.000 0.000) 3.917 1.476 ( -2.322 0.000 0.000) 2.322 1.476 ( 2.322 0.000 0.000) 2.322 1.493 ( -3.779 0.000 0.000) 3.779 1.493 ( 3.779 0.000 0.000) 3.779 1.592 ( -1.556 0.000 0.000) 1.556 1.592 ( 1.556 0.000 0.000) 1.556 2.026 ( -2.444 0.000 0.000) 2.444 2.026 ( 2.444 0.000 0.000) 2.444 2.088 ( -0.727 0.000 0.000) 0.727 2.088 ( 0.727 0.000 0.000) 0.727 2.157 ( -0.840 0.000 0.000) 0.840 2.157 ( 0.840 0.000 0.000) 0.840 2.259 ( -1.089 0.000 0.000) 1.089 2.259 ( 1.089 0.000 0.000) 1.089 2.494 ( -1.915 0.000 0.000) 1.915 2.494 ( 1.915 0.000 0.000) 1.915 2.555 ( -0.506 0.000 0.000) 0.506 2.555 ( 0.506 0.000 0.000) 0.506 2.778 ( -2.819 0.000 0.000) 2.819 2.778 ( 2.819 0.000 0.000) 2.819 2.867 ( -3.208 0.000 0.000) 3.208 2.867 ( 3.208 0.000 0.000) 3.208 3.314 ( -1.154 0.000 0.000) 1.154 3.314 ( 1.154 0.000 0.000) 1.154 3.330 ( -0.989 0.000 0.000) 0.989 3.330 ( 0.989 0.000 0.000) 0.989 3.577 ( -1.065 0.000 0.000) 1.065 3.577 ( 1.065 0.000 0.000) 1.065 3.706 ( -2.351 0.000 0.000) 2.351 3.706 ( 2.351 0.000 0.000) 2.351 3.735 ( -0.097 0.000 0.000) 0.097 3.735 ( 0.097 0.000 0.000) 0.097 3.915 ( -0.260 0.000 0.000) 0.260 3.915 ( 0.260 0.000 0.000) 0.260 3.986 ( -1.328 0.000 0.000) 1.328 3.986 ( 1.328 0.000 0.000) 1.328 4.120 ( -2.897 0.000 0.000) 2.897 4.120 ( 2.897 0.000 0.000) 2.897 4.269 ( -0.410 0.000 0.000) 0.410 4.269 ( 0.410 0.000 0.000) 0.410 4.575 ( -0.411 0.000 0.000) 0.411 4.575 ( 0.411 0.000 0.000) 0.411 4.885 ( -1.630 0.000 0.000) 1.630 4.885 ( 1.630 0.000 0.000) 1.630 5.470 ( -0.116 0.000 0.000) 0.116 5.470 ( 0.116 0.000 0.000) 0.116 5.563 ( -0.782 0.000 0.000) 0.782 5.563 ( 0.782 0.000 0.000) 0.782 5.852 ( -0.196 0.000 0.000) 0.196 5.852 ( 0.196 0.000 0.000) 0.196 5.979 ( -0.824 0.000 0.000) 0.824 5.979 ( 0.824 0.000 0.000) 0.824 6.015 ( -0.833 0.000 0.000) 0.833 6.015 ( 0.833 0.000 0.000) 0.833 6.244 ( -0.382 0.000 0.000) 0.382 6.244 ( 0.382 0.000 0.000) 0.382 6.257 ( -0.303 0.000 0.000) 0.303 6.257 ( 0.303 0.000 0.000) 0.303 6.581 ( -1.158 0.000 0.000) 1.158 6.581 ( 1.158 0.000 0.000) 1.158 7.215 ( -2.719 0.000 0.000) 2.719 7.215 ( 2.719 0.000 0.000) 2.719 7.425 ( -0.324 0.000 0.000) 0.324 7.425 ( 0.324 0.000 0.000) 0.324 7.611 ( -1.267 0.000 0.000) 1.267 7.611 ( 1.267 0.000 0.000) 1.267 7.652 ( -4.371 0.000 0.000) 4.371 7.652 ( 4.371 0.000 0.000) 4.371 7.795 ( -4.743 0.000 0.000) 4.743 7.795 ( 4.743 0.000 0.000) 4.743 7.857 ( -4.095 0.000 0.000) 4.095 7.857 ( 4.095 0.000 0.000) 4.095 8.434 ( -1.807 0.000 0.000) 1.807 8.434 ( 1.807 0.000 0.000) 1.807 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 10.152 10.152 0.000) 14.357 0.515 ( 10.884 10.884 0.000) 15.392 0.678 ( 14.807 14.807 0.000) 20.941 0.973 ( 6.676 6.676 0.000) 9.441 1.037 ( 7.601 7.601 0.000) 10.750 1.140 ( -0.380 -0.380 0.000) 0.537 1.251 ( 2.512 2.512 0.000) 3.553 1.353 ( 4.448 4.448 0.000) 6.290 1.355 ( -3.298 -3.298 0.000) 4.665 1.438 ( -0.473 -0.473 0.000) 0.669 1.460 ( 0.375 0.375 0.000) 0.530 1.477 ( 2.294 2.294 0.000) 3.244 1.493 ( -2.834 -2.834 0.000) 4.008 1.573 ( 0.250 0.250 0.000) 0.353 1.624 ( 1.224 1.224 0.000) 1.731 1.634 ( -1.859 -1.859 0.000) 2.629 1.932 ( 1.605 1.605 0.000) 2.270 1.946 ( 2.201 2.201 0.000) 3.113 2.118 ( -1.182 -1.182 0.000) 1.671 2.195 ( -1.060 -1.060 0.000) 1.500 2.200 ( -3.048 -3.048 0.000) 4.311 2.237 ( -1.113 -1.113 0.000) 1.574 2.258 ( -1.469 -1.469 0.000) 2.078 2.270 ( -0.804 -0.804 0.000) 1.136 2.527 ( -0.203 -0.203 0.000) 0.286 2.557 ( -2.609 -2.609 0.000) 3.690 2.563 ( -2.594 -2.594 0.000) 3.669 2.663 ( -0.810 -0.810 0.000) 1.146 2.686 ( -0.713 -0.713 0.000) 1.008 2.777 ( 0.843 0.843 0.000) 1.192 2.943 ( -4.130 -4.130 0.000) 5.840 2.971 ( -1.864 -1.864 0.000) 2.637 3.260 ( 1.123 1.123 0.000) 1.588 3.334 ( 0.047 0.047 0.000) 0.066 3.420 ( -5.763 -5.763 0.000) 8.150 3.527 ( -6.054 -6.054 0.000) 8.562 3.540 ( -0.317 -0.317 0.000) 0.448 3.564 ( -1.791 -1.791 0.000) 2.533 3.630 ( 1.882 1.882 0.000) 2.661 3.651 ( -0.942 -0.942 0.000) 1.333 3.695 ( 1.032 1.032 0.000) 1.460 3.865 ( 2.742 2.742 0.000) 3.878 3.866 ( 1.658 1.658 0.000) 2.345 3.989 ( 4.041 4.041 0.000) 5.715 3.995 ( 2.296 2.296 0.000) 3.247 4.007 ( 4.081 4.081 0.000) 5.772 4.036 ( 3.353 3.353 0.000) 4.743 4.056 ( 5.322 5.322 0.000) 7.527 4.082 ( -0.148 -0.148 0.000) 0.209 4.203 ( -2.547 -2.547 0.000) 3.601 4.597 ( -0.715 -0.715 0.000) 1.012 4.629 ( 1.141 1.141 0.000) 1.614 4.855 ( -0.001 -0.001 0.000) 0.002 4.957 ( -1.445 -1.445 0.000) 2.043 5.482 ( -0.524 -0.524 0.000) 0.742 5.488 ( -0.421 -0.421 0.000) 0.595 5.565 ( -0.511 -0.511 0.000) 0.723 5.590 ( -1.041 -1.041 0.000) 1.472 5.878 ( -1.024 -1.024 0.000) 1.448 5.895 ( -1.668 -1.668 0.000) 2.359 5.953 ( 0.789 0.789 0.000) 1.116 5.959 ( 0.999 0.999 0.000) 1.413 6.004 ( -0.143 -0.143 0.000) 0.203 6.014 ( 0.248 0.248 0.000) 0.351 6.225 ( 0.258 0.258 0.000) 0.364 6.234 ( 0.679 0.679 0.000) 0.961 6.242 ( -0.150 -0.150 0.000) 0.212 6.260 ( 0.509 0.509 0.000) 0.720 6.548 ( 0.391 0.391 0.000) 0.553 6.619 ( -0.578 -0.578 0.000) 0.817 7.144 ( 2.920 2.920 0.000) 4.129 7.327 ( 1.810 1.810 0.000) 2.560 7.327 ( 2.117 2.117 0.000) 2.995 7.370 ( 2.715 2.715 0.000) 3.839 7.391 ( 3.525 3.525 0.000) 4.985 7.589 ( -0.865 -0.865 0.000) 1.223 7.659 ( 1.692 1.692 0.000) 2.392 7.702 ( 1.162 1.162 0.000) 1.644 7.707 ( -1.200 -1.200 0.000) 1.698 7.756 ( -0.626 -0.626 0.000) 0.885 8.003 ( -4.279 -4.279 0.000) 6.051 8.033 ( -4.338 -4.338 0.000) 6.135 8.429 ( -1.775 -1.775 0.000) 2.511 8.554 ( -3.726 -3.726 0.000) 5.269 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 13.229 5.015 0.000) 14.148 0.712 ( 9.063 11.741 0.000) 14.832 1.001 ( 11.143 7.084 0.000) 13.204 1.021 ( -1.490 11.191 0.000) 11.290 1.131 ( -1.410 -0.303 0.000) 1.442 1.192 ( 1.800 1.043 0.000) 2.080 1.280 ( -1.056 -1.276 0.000) 1.656 1.336 ( 1.110 -4.124 0.000) 4.271 1.420 ( 1.202 2.980 0.000) 3.213 1.425 ( -1.698 -1.895 0.000) 2.544 1.454 ( 4.403 3.569 0.000) 5.668 1.482 ( 2.633 1.863 0.000) 3.225 1.525 ( 0.496 -1.616 0.000) 1.690 1.561 ( -2.129 1.780 0.000) 2.775 1.604 ( -0.522 1.044 0.000) 1.167 1.611 ( -1.368 2.419 0.000) 2.780 1.983 ( 2.899 1.067 0.000) 3.089 2.014 ( 3.354 -0.259 0.000) 3.364 2.078 ( -2.846 -0.936 0.000) 2.996 2.113 ( -2.559 -0.647 0.000) 2.639 2.168 ( -2.072 -3.688 0.000) 4.230 2.200 ( -3.543 -1.000 0.000) 3.682 2.230 ( 0.310 -0.192 0.000) 0.364 2.256 ( -0.650 -1.618 0.000) 1.744 2.490 ( -2.160 -0.482 0.000) 2.213 2.507 ( -1.896 -2.411 0.000) 3.068 2.545 ( 0.674 -1.137 0.000) 1.322 2.600 ( -3.042 1.255 0.000) 3.291 2.702 ( 1.196 -2.865 0.000) 3.105 2.799 ( 0.267 -0.814 0.000) 0.856 2.841 ( -3.622 -2.148 0.000) 4.211 2.918 ( -2.822 -1.669 0.000) 3.279 3.281 ( -0.071 -1.303 0.000) 1.305 3.322 ( -1.525 -2.095 0.000) 2.591 3.334 ( -0.522 0.361 0.000) 0.635 3.378 ( -5.444 -3.201 0.000) 6.316 3.540 ( 0.209 -1.144 0.000) 1.163 3.551 ( -0.270 -2.347 0.000) 2.362 3.654 ( 0.778 -0.928 0.000) 1.211 3.695 ( -0.638 0.764 0.000) 0.995 3.715 ( 4.539 3.174 0.000) 5.539 3.870 ( -1.486 4.823 0.000) 5.046 3.933 ( 2.656 1.272 0.000) 2.944 3.976 ( -0.380 4.171 0.000) 4.188 4.038 ( 1.014 7.125 0.000) 7.197 4.039 ( 0.951 3.832 0.000) 3.949 4.085 ( 0.941 1.220 0.000) 1.541 4.163 ( -0.525 -1.267 0.000) 1.371 4.196 ( 5.301 0.141 0.000) 5.302 4.211 ( 5.801 0.566 0.000) 5.828 4.580 ( -0.607 -0.682 0.000) 0.913 4.607 ( -1.787 1.803 0.000) 2.538 4.859 ( 0.497 -0.149 0.000) 0.519 4.918 ( -1.971 -0.958 0.000) 2.192 5.472 ( -0.267 -0.115 0.000) 0.291 5.478 ( -0.433 -0.022 0.000) 0.433 5.556 ( -0.182 -0.199 0.000) 0.270 5.574 ( -0.639 -0.891 0.000) 1.097 5.854 ( -1.004 -0.734 0.000) 1.244 5.859 ( -1.405 -1.152 0.000) 1.817 5.968 ( 0.645 0.633 0.000) 0.904 5.989 ( 1.441 0.229 0.000) 1.459 5.996 ( -0.578 0.050 0.000) 0.580 6.020 ( 0.093 -0.099 0.000) 0.136 6.232 ( 0.281 -0.107 0.000) 0.301 6.240 ( -0.106 -0.419 0.000) 0.432 6.251 ( 0.806 0.525 0.000) 0.962 6.268 ( 0.148 0.528 0.000) 0.548 6.560 ( 0.771 0.177 0.000) 0.791 6.602 ( -0.952 -0.384 0.000) 1.026 7.205 ( 2.758 3.655 0.000) 4.579 7.313 ( -1.664 3.774 0.000) 4.125 7.414 ( 3.876 1.302 0.000) 4.089 7.430 ( 2.653 3.308 0.000) 4.241 7.499 ( 4.612 -0.559 0.000) 4.646 7.571 ( -1.041 -1.149 0.000) 1.550 7.670 ( -0.541 0.623 0.000) 0.825 7.703 ( 2.397 -0.779 0.000) 2.521 7.741 ( -0.846 1.424 0.000) 1.656 7.763 ( 3.150 -0.501 0.000) 3.190 7.887 ( -5.681 -2.964 0.000) 6.408 7.926 ( -4.872 -3.042 0.000) 5.744 8.395 ( -1.034 -2.403 0.000) 2.616 8.462 ( -4.143 -3.460 0.000) 5.398 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -4.963 10.680 0.000) 11.776 0.899 ( 4.963 10.680 0.000) 11.776 0.973 ( -5.923 0.914 0.000) 5.993 0.973 ( 5.923 0.914 0.000) 5.993 1.169 ( -1.630 3.954 0.000) 4.276 1.169 ( 1.630 3.954 0.000) 4.276 1.295 ( -2.801 -1.489 0.000) 3.172 1.295 ( 2.801 -1.489 0.000) 3.172 1.464 ( -2.184 -2.105 0.000) 3.033 1.464 ( 2.184 -2.105 0.000) 3.033 1.484 ( -1.785 1.786 0.000) 2.524 1.484 ( 1.785 1.786 0.000) 2.524 1.526 ( -0.495 2.826 0.000) 2.869 1.526 ( 0.495 2.826 0.000) 2.869 1.609 ( -0.362 1.182 0.000) 1.236 1.609 ( 0.362 1.182 0.000) 1.236 2.032 ( -0.547 0.518 0.000) 0.753 2.032 ( 0.547 0.518 0.000) 0.753 2.075 ( -1.127 -1.424 0.000) 1.815 2.075 ( 1.127 -1.424 0.000) 1.815 2.139 ( -0.722 -1.226 0.000) 1.423 2.139 ( 0.722 -1.226 0.000) 1.423 2.242 ( -0.408 -1.344 0.000) 1.404 2.242 ( 0.408 -1.344 0.000) 1.404 2.476 ( -0.725 -1.376 0.000) 1.555 2.476 ( 0.725 -1.376 0.000) 1.555 2.560 ( -0.191 0.357 0.000) 0.405 2.560 ( 0.191 0.357 0.000) 0.405 2.741 ( -0.625 -2.911 0.000) 2.977 2.741 ( 0.625 -2.911 0.000) 2.977 2.859 ( -0.579 -0.744 0.000) 0.942 2.859 ( 0.579 -0.744 0.000) 0.942 3.284 ( -0.542 -3.600 0.000) 3.641 3.284 ( 0.542 -3.600 0.000) 3.641 3.333 ( -0.513 0.428 0.000) 0.668 3.333 ( 0.513 0.428 0.000) 0.668 3.546 ( -0.019 -1.463 0.000) 1.463 3.546 ( 0.019 -1.463 0.000) 1.463 3.675 ( -0.414 -0.292 0.000) 0.507 3.675 ( 0.414 -0.292 0.000) 0.507 3.809 ( -1.654 5.087 0.000) 5.350 3.809 ( 1.654 5.087 0.000) 5.350 3.966 ( -0.265 2.267 0.000) 2.283 3.966 ( 0.265 2.267 0.000) 2.283 4.052 ( -0.000 5.769 0.000) 5.769 4.052 ( 0.000 5.769 0.000) 5.769 4.123 ( -2.034 0.612 0.000) 2.124 4.123 ( 2.034 0.612 0.000) 2.124 4.270 ( -0.435 0.183 0.000) 0.472 4.270 ( 0.435 0.183 0.000) 0.472 4.580 ( -0.171 -0.034 0.000) 0.174 4.580 ( 0.171 -0.034 0.000) 0.174 4.880 ( -0.772 -0.472 0.000) 0.905 4.880 ( 0.772 -0.472 0.000) 0.905 5.471 ( -0.019 0.113 0.000) 0.115 5.471 ( 0.019 0.113 0.000) 0.115 5.560 ( -0.125 -0.249 0.000) 0.279 5.560 ( 0.125 -0.249 0.000) 0.279 5.842 ( -0.003 -0.745 0.000) 0.745 5.842 ( 0.003 -0.745 0.000) 0.745 5.982 ( -0.281 0.223 0.000) 0.359 5.982 ( 0.281 0.223 0.000) 0.359 6.013 ( -0.474 -0.082 0.000) 0.481 6.013 ( 0.474 -0.082 0.000) 0.481 6.237 ( -0.183 -0.396 0.000) 0.436 6.237 ( 0.183 -0.396 0.000) 0.436 6.265 ( -0.231 0.469 0.000) 0.523 6.265 ( 0.231 0.469 0.000) 0.523 6.580 ( -0.813 -0.112 0.000) 0.821 6.580 ( 0.813 -0.112 0.000) 0.821 7.264 ( -1.524 3.773 0.000) 4.069 7.264 ( 1.524 3.773 0.000) 4.069 7.465 ( -0.066 3.165 0.000) 3.165 7.465 ( 0.066 3.165 0.000) 3.165 7.547 ( -0.047 -2.609 0.000) 2.610 7.547 ( 0.047 -2.609 0.000) 2.610 7.702 ( -0.228 1.618 0.000) 1.635 7.702 ( 0.228 1.618 0.000) 1.635 7.769 ( -0.628 -2.338 0.000) 2.421 7.769 ( 0.628 -2.338 0.000) 2.421 7.842 ( -1.176 -0.676 0.000) 1.356 7.842 ( 1.176 -0.676 0.000) 1.356 8.398 ( -1.536 -3.039 0.000) 3.405 8.398 ( 1.536 -3.039 0.000) 3.405 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 8.603 8.603 0.000) 12.167 0.899 ( 6.882 6.882 0.000) 9.733 1.133 ( -0.091 -0.091 0.000) 0.129 1.185 ( -1.174 -1.174 0.000) 1.661 1.211 ( 6.909 6.909 0.000) 9.771 1.233 ( -0.799 -0.799 0.000) 1.130 1.247 ( -0.576 -0.576 0.000) 0.815 1.256 ( 3.670 3.670 0.000) 5.190 1.376 ( -1.461 -1.461 0.000) 2.066 1.471 ( -3.150 -3.150 0.000) 4.454 1.480 ( 2.593 2.593 0.000) 3.668 1.536 ( 3.182 3.182 0.000) 4.500 1.537 ( 3.164 3.164 0.000) 4.475 1.596 ( 0.592 0.592 0.000) 0.837 1.620 ( 0.410 0.410 0.000) 0.579 1.621 ( -1.362 -1.362 0.000) 1.927 1.990 ( 0.525 0.525 0.000) 0.742 2.041 ( 1.685 1.685 0.000) 2.383 2.066 ( -0.414 -0.414 0.000) 0.586 2.068 ( -3.232 -3.232 0.000) 4.570 2.109 ( -0.859 -0.859 0.000) 1.214 2.160 ( -2.623 -2.623 0.000) 3.709 2.221 ( -0.333 -0.333 0.000) 0.470 2.225 ( -0.821 -0.821 0.000) 1.161 2.463 ( -1.539 -1.539 0.000) 2.177 2.464 ( -1.506 -1.506 0.000) 2.129 2.543 ( 0.959 0.959 0.000) 1.356 2.608 ( -1.218 -1.218 0.000) 1.722 2.650 ( -0.495 -0.495 0.000) 0.700 2.744 ( -3.690 -3.690 0.000) 5.218 2.823 ( 0.366 0.366 0.000) 0.517 2.877 ( -1.911 -1.911 0.000) 2.702 3.203 ( -3.282 -3.282 0.000) 4.642 3.262 ( -5.445 -5.445 0.000) 7.701 3.330 ( 1.214 1.214 0.000) 1.718 3.349 ( 0.474 0.474 0.000) 0.670 3.532 ( 0.271 0.271 0.000) 0.384 3.536 ( 0.225 0.225 0.000) 0.318 3.657 ( 0.639 0.639 0.000) 0.904 3.698 ( -0.788 -0.788 0.000) 1.114 3.824 ( 5.907 5.907 0.000) 8.354 3.945 ( 1.714 1.714 0.000) 2.424 3.973 ( 2.106 2.106 0.000) 2.978 4.019 ( 0.259 0.259 0.000) 0.366 4.102 ( 1.512 1.512 0.000) 2.139 4.114 ( 1.677 1.677 0.000) 2.372 4.167 ( 2.302 2.302 0.000) 3.255 4.176 ( 0.952 0.952 0.000) 1.346 4.226 ( 3.405 3.405 0.000) 4.815 4.245 ( 2.936 2.936 0.000) 4.153 4.562 ( -0.751 -0.751 0.000) 1.062 4.601 ( -1.870 -1.870 0.000) 2.645 4.858 ( 0.134 0.134 0.000) 0.189 4.892 ( -1.287 -1.287 0.000) 1.820 5.472 ( 0.097 0.097 0.000) 0.137 5.477 ( -0.053 -0.053 0.000) 0.075 5.553 ( 0.029 0.029 0.000) 0.041 5.561 ( -0.269 -0.269 0.000) 0.381 5.835 ( -0.815 -0.815 0.000) 1.152 5.837 ( -0.701 -0.701 0.000) 0.991 5.978 ( 0.296 0.296 0.000) 0.419 5.992 ( -0.349 -0.349 0.000) 0.494 5.999 ( 0.717 0.717 0.000) 1.015 6.019 ( -0.071 -0.071 0.000) 0.100 6.230 ( -0.064 -0.064 0.000) 0.090 6.233 ( -0.244 -0.244 0.000) 0.346 6.264 ( 0.567 0.567 0.000) 0.802 6.275 ( 0.139 0.139 0.000) 0.196 6.567 ( 0.395 0.395 0.000) 0.558 6.591 ( -0.609 -0.609 0.000) 0.861 7.275 ( 2.649 2.649 0.000) 3.746 7.369 ( -0.495 -0.495 0.000) 0.699 7.448 ( 3.248 3.248 0.000) 4.594 7.504 ( 3.107 3.107 0.000) 4.394 7.529 ( 2.197 2.197 0.000) 3.107 7.580 ( 0.889 0.889 0.000) 1.258 7.649 ( -1.222 -1.222 0.000) 1.728 7.677 ( -0.645 -0.645 0.000) 0.913 7.746 ( -1.963 -1.963 0.000) 2.777 7.801 ( -4.419 -4.419 0.000) 6.249 7.804 ( 3.225 3.225 0.000) 4.561 7.875 ( -0.739 -0.739 0.000) 1.046 8.341 ( -2.034 -2.034 0.000) 2.876 8.377 ( -3.747 -3.747 0.000) 5.299 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -7.427 4.424 0.000) 8.645 1.032 ( 7.427 4.424 0.000) 8.645 1.056 ( -6.232 4.292 0.000) 7.567 1.056 ( 6.232 4.292 0.000) 7.567 1.233 ( -2.170 -3.605 0.000) 4.208 1.233 ( 2.170 -3.605 0.000) 4.208 1.309 ( -0.189 5.372 0.000) 5.376 1.309 ( 0.189 5.372 0.000) 5.376 1.395 ( -1.455 -3.202 0.000) 3.517 1.395 ( 1.455 -3.202 0.000) 3.517 1.538 ( -1.870 2.621 0.000) 3.220 1.538 ( 1.870 2.621 0.000) 3.220 1.584 ( -0.047 2.478 0.000) 2.478 1.584 ( 0.047 2.478 0.000) 2.478 1.622 ( -0.061 -0.281 0.000) 0.288 1.622 ( 0.061 -0.281 0.000) 0.288 2.014 ( -0.956 -2.197 0.000) 2.396 2.014 ( 0.956 -2.197 0.000) 2.396 2.061 ( -0.043 0.526 0.000) 0.528 2.061 ( 0.043 0.526 0.000) 0.528 2.113 ( -0.668 -1.126 0.000) 1.309 2.113 ( 0.668 -1.126 0.000) 1.309 2.218 ( -0.003 -0.462 0.000) 0.462 2.218 ( 0.003 -0.462 0.000) 0.462 2.446 ( -0.040 -1.178 0.000) 1.178 2.446 ( 0.040 -1.178 0.000) 1.178 2.571 ( -0.576 0.701 0.000) 0.907 2.571 ( 0.576 0.701 0.000) 0.907 2.675 ( -1.375 -2.669 0.000) 3.003 2.675 ( 1.375 -2.669 0.000) 3.003 2.841 ( -0.827 -0.683 0.000) 1.073 2.841 ( 0.827 -0.683 0.000) 1.073 3.182 ( -0.463 -4.420 0.000) 4.444 3.182 ( 0.463 -4.420 0.000) 4.444 3.350 ( -0.364 0.885 0.000) 0.957 3.350 ( 0.364 0.885 0.000) 0.957 3.539 ( -0.032 0.418 0.000) 0.420 3.539 ( 0.032 0.418 0.000) 0.420 3.676 ( -0.420 -0.044 0.000) 0.423 3.676 ( 0.420 -0.044 0.000) 0.423 3.929 ( -1.607 4.979 0.000) 5.231 3.929 ( 1.607 4.979 0.000) 5.231 4.009 ( -0.957 1.488 0.000) 1.769 4.009 ( 0.957 1.488 0.000) 1.769 4.127 ( -0.422 1.381 0.000) 1.444 4.127 ( 0.422 1.381 0.000) 1.444 4.182 ( -0.000 3.430 0.000) 3.430 4.182 ( 0.000 3.430 0.000) 3.430 4.282 ( -0.558 1.012 0.000) 1.156 4.282 ( 0.558 1.012 0.000) 1.156 4.563 ( -0.306 -1.332 0.000) 1.367 4.563 ( 0.306 -1.332 0.000) 1.367 4.868 ( -0.203 -0.499 0.000) 0.538 4.868 ( 0.203 -0.499 0.000) 0.538 5.475 ( -0.013 0.207 0.000) 0.207 5.475 ( 0.013 0.207 0.000) 0.207 5.557 ( -0.017 -0.015 0.000) 0.023 5.557 ( 0.017 -0.015 0.000) 0.023 5.827 ( -0.007 -0.497 0.000) 0.497 5.827 ( 0.007 -0.497 0.000) 0.497 5.984 ( -0.116 -0.035 0.000) 0.121 5.984 ( 0.116 -0.035 0.000) 0.121 6.013 ( -0.284 0.086 0.000) 0.297 6.013 ( 0.284 0.086 0.000) 0.297 6.230 ( -0.074 -0.259 0.000) 0.269 6.230 ( 0.074 -0.259 0.000) 0.269 6.274 ( -0.219 0.283 0.000) 0.358 6.274 ( 0.219 0.283 0.000) 0.358 6.577 ( -0.245 -0.118 0.000) 0.272 6.577 ( 0.245 -0.118 0.000) 0.272 7.329 ( -1.671 1.407 0.000) 2.185 7.329 ( 1.671 1.407 0.000) 2.185 7.521 ( -1.603 2.467 0.000) 2.943 7.521 ( 1.603 2.467 0.000) 2.943 7.562 ( -0.701 3.172 0.000) 3.249 7.562 ( 0.701 3.172 0.000) 3.249 7.678 ( -1.119 -3.304 0.000) 3.489 7.678 ( 1.119 -3.304 0.000) 3.489 7.711 ( -3.264 -2.780 0.000) 4.287 7.711 ( 3.264 -2.780 0.000) 4.287 7.863 ( -1.338 2.265 0.000) 2.631 7.863 ( 1.338 2.265 0.000) 2.631 8.324 ( -0.704 -3.139 0.000) 3.217 8.324 ( 0.704 -3.139 0.000) 3.217 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -0.000 -0.000 0.000) 0.000 1.125 ( -0.000 -0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 7.615 ( 0.000 0.000 0.000) 0.000 7.615 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 0.000 15.253) 15.253 0.325 ( -0.000 0.000 15.253) 15.253 0.670 ( 0.000 0.000 29.186) 29.186 0.754 ( 0.000 0.000 -5.011) 5.011 0.754 ( 0.000 0.000 -5.011) 5.011 1.190 ( -0.000 0.000 -2.419) 2.419 1.194 ( 0.000 0.000 2.700) 2.700 1.194 ( 0.000 0.000 2.700) 2.700 1.403 ( 0.000 0.000 -3.912) 3.912 1.403 ( 0.000 0.000 -3.912) 3.912 1.429 ( -0.000 0.000 1.331) 1.331 1.429 ( -0.000 -0.000 1.331) 1.331 1.541 ( -0.000 0.000 -2.951) 2.951 1.541 ( 0.000 0.000 -2.951) 2.951 1.654 ( 0.000 0.000 8.453) 8.453 1.792 ( 0.000 0.000 8.139) 8.139 1.930 ( 0.000 0.000 4.398) 4.398 1.930 ( -0.000 0.000 4.398) 4.398 2.171 ( 0.000 0.000 -1.426) 1.426 2.171 ( 0.000 0.000 -1.426) 1.426 2.220 ( 0.000 0.000 -0.408) 0.408 2.220 ( 0.000 0.000 -0.408) 0.408 2.306 ( 0.000 0.000 -0.331) 0.331 2.306 ( -0.000 0.000 -0.331) 0.331 2.333 ( 0.000 0.000 -17.289) 17.289 2.530 ( -0.000 0.000 -27.882) 27.882 2.556 ( 0.000 0.000 1.799) 1.799 2.556 ( -0.000 0.000 1.799) 1.799 2.652 ( 0.000 0.000 -1.954) 1.954 2.652 ( 0.000 0.000 -1.954) 1.954 3.082 ( 0.000 0.000 17.477) 17.477 3.225 ( -0.000 0.000 2.063) 2.063 3.234 ( 0.000 0.000 0.166) 0.166 3.451 ( -0.000 0.000 7.806) 7.806 3.553 ( 0.000 0.000 1.000) 1.000 3.553 ( 0.000 0.000 1.000) 1.000 3.554 ( 0.000 0.000 -6.044) 6.044 3.614 ( 0.000 0.000 -1.335) 1.335 3.614 ( 0.000 0.000 -1.335) 1.335 3.664 ( -0.000 -0.000 -4.313) 4.313 3.714 ( -0.000 -0.000 3.516) 3.516 3.802 ( 0.000 0.000 1.236) 1.236 3.829 ( -0.000 0.000 9.088) 9.088 3.839 ( 0.000 0.000 0.573) 0.573 3.839 ( 0.000 0.000 0.573) 0.573 3.868 ( 0.000 0.000 -0.290) 0.290 3.868 ( -0.000 -0.000 -0.290) 0.290 3.886 ( 0.000 0.000 3.438) 3.438 4.020 ( 0.000 0.000 1.024) 1.024 4.104 ( 0.000 0.000 1.302) 1.302 4.337 ( 0.000 -0.000 -14.539) 14.539 4.483 ( 0.000 0.000 -11.021) 11.021 5.038 ( 0.000 0.000 12.023) 12.023 5.088 ( 0.000 0.000 7.433) 7.433 5.392 ( 0.000 0.000 -7.024) 7.024 5.421 ( 0.000 0.000 -6.528) 6.528 5.677 ( 0.000 0.000 5.985) 5.985 5.682 ( -0.000 -0.000 4.433) 4.433 5.873 ( 0.000 0.000 -3.061) 3.061 5.883 ( 0.000 0.000 -4.757) 4.757 5.941 ( 0.000 0.000 1.096) 1.096 5.941 ( 0.000 0.000 1.096) 1.096 5.996 ( 0.000 0.000 -1.018) 1.018 5.996 ( 0.000 0.000 -1.018) 1.018 6.221 ( 0.000 0.000 0.409) 0.409 6.221 ( 0.000 0.000 0.409) 0.409 6.243 ( 0.000 0.000 -0.302) 0.302 6.243 ( 0.000 0.000 -0.302) 0.302 6.759 ( -0.000 0.000 11.570) 11.570 7.089 ( -0.000 -0.000 1.781) 1.781 7.089 ( -0.000 0.000 1.781) 1.781 7.208 ( 0.000 0.000 -3.779) 3.779 7.208 ( 0.000 0.000 -3.779) 3.779 7.391 ( -0.000 -0.000 5.151) 5.151 7.391 ( 0.000 0.000 5.151) 5.151 7.406 ( 0.000 0.000 -18.014) 18.014 7.579 ( -0.000 0.000 -3.154) 3.154 7.579 ( -0.000 -0.000 -3.154) 3.154 7.604 ( 0.000 0.000 4.642) 4.642 7.917 ( 0.000 0.000 -9.958) 9.958 8.058 ( 0.000 0.000 13.326) 13.326 8.326 ( -0.000 0.000 9.403) 9.403 8.425 ( -0.000 0.000 -4.704) 4.704 8.605 ( 0.000 0.000 -3.878) 3.878 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 6.802 0.000 11.297) 13.187 0.581 ( 12.472 0.000 12.055) 17.346 0.727 ( 7.885 0.000 14.305) 16.334 0.806 ( 4.937 0.000 0.660) 4.981 0.928 ( 12.676 0.000 -4.679) 13.511 1.138 ( -0.906 0.000 -1.359) 1.633 1.244 ( 4.056 0.000 2.452) 4.740 1.283 ( 3.436 0.000 -0.298) 3.449 1.389 ( -0.521 0.000 -2.393) 2.450 1.401 ( -0.028 0.000 -2.764) 2.764 1.450 ( 1.431 0.000 2.508) 2.888 1.470 ( 2.700 0.000 0.426) 2.734 1.556 ( 1.135 0.000 -1.964) 2.269 1.561 ( 0.876 0.000 -2.081) 2.258 1.613 ( -3.097 0.000 9.116) 9.628 1.757 ( -3.031 0.000 9.170) 9.658 1.950 ( 1.257 0.000 4.125) 4.312 1.964 ( 2.851 0.000 3.402) 4.438 2.150 ( -2.662 0.000 -3.737) 4.589 2.156 ( -1.532 0.000 -1.557) 2.184 2.222 ( 0.331 0.000 1.843) 1.873 2.223 ( -0.953 0.000 -2.149) 2.351 2.269 ( -2.675 0.000 -0.774) 2.785 2.284 ( -1.240 0.000 -4.189) 4.368 2.341 ( 0.256 0.000 -13.113) 13.115 2.495 ( -2.685 0.000 -24.278) 24.426 2.560 ( -2.199 0.000 -0.226) 2.210 2.569 ( 0.759 0.000 -0.861) 1.148 2.629 ( -2.269 0.000 -2.237) 3.187 2.642 ( -0.815 0.000 -1.735) 1.917 3.073 ( -0.653 0.000 15.639) 15.653 3.223 ( -0.740 0.000 3.706) 3.779 3.248 ( 1.182 0.000 0.098) 1.186 3.366 ( -6.380 0.000 2.107) 6.719 3.497 ( -2.143 0.000 -0.062) 2.143 3.545 ( -6.134 0.000 -0.150) 6.136 3.557 ( 0.081 0.000 0.867) 0.871 3.619 ( -1.140 0.000 -1.698) 2.045 3.632 ( 1.009 0.000 0.684) 1.219 3.699 ( 0.159 0.000 -0.490) 0.515 3.791 ( 1.239 0.000 -0.263) 1.266 3.809 ( -0.562 0.000 8.268) 8.287 3.848 ( 4.224 0.000 1.978) 4.664 3.878 ( 1.127 0.000 -0.050) 1.128 3.888 ( 1.939 0.000 0.602) 2.030 3.958 ( 9.971 0.000 -9.326) 13.652 3.993 ( 8.598 0.000 -1.377) 8.707 4.009 ( 4.120 0.000 -0.426) 4.142 4.057 ( 7.993 0.000 -0.988) 8.054 4.097 ( 0.090 0.000 1.507) 1.510 4.344 ( 0.620 0.000 -14.316) 14.330 4.464 ( -1.619 0.000 -11.618) 11.730 5.034 ( -0.264 0.000 11.808) 11.811 5.077 ( -0.895 0.000 7.942) 7.993 5.388 ( -0.305 0.000 -6.839) 6.846 5.412 ( -0.631 0.000 -6.539) 6.569 5.659 ( -1.366 0.000 5.534) 5.700 5.665 ( -1.249 0.000 4.223) 4.404 5.848 ( -1.868 0.000 -3.320) 3.809 5.860 ( -1.891 0.000 -4.625) 4.996 5.953 ( 0.903 0.000 1.092) 1.417 5.958 ( 1.373 0.000 0.878) 1.630 5.999 ( 0.219 0.000 -0.661) 0.697 6.004 ( 0.617 0.000 -0.861) 1.059 6.225 ( 0.352 0.000 0.321) 0.476 6.231 ( 0.867 0.000 0.467) 0.985 6.245 ( 0.125 0.000 -0.313) 0.337 6.250 ( 0.519 0.000 -0.119) 0.533 6.750 ( -0.732 0.000 11.480) 11.503 6.881 ( -9.702 0.000 18.569) 20.951 7.118 ( 2.160 0.000 1.634) 2.709 7.229 ( 1.460 0.000 -3.369) 3.672 7.252 ( 3.603 0.000 -4.371) 5.665 7.390 ( -1.031 0.000 -12.486) 12.528 7.405 ( 0.916 0.000 -0.531) 1.059 7.438 ( 4.012 0.000 4.412) 5.963 7.579 ( 0.114 0.000 -2.762) 2.765 7.604 ( 2.285 0.000 -2.719) 3.552 7.642 ( 2.688 0.000 -2.471) 3.651 7.853 ( -5.097 0.000 -10.322) 11.512 8.040 ( -1.573 0.000 13.096) 13.190 8.272 ( -4.828 0.000 9.182) 10.374 8.407 ( -1.240 0.000 -4.323) 4.497 8.559 ( -3.866 0.000 -3.886) 5.481 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 8.637 0.000 5.605) 10.296 0.763 ( 6.615 0.000 7.827) 10.248 0.832 ( 2.473 0.000 -2.119) 3.257 1.041 ( 10.838 0.000 8.232) 13.610 1.075 ( -1.087 0.000 -5.100) 5.215 1.192 ( 3.532 0.000 0.012) 3.532 1.324 ( 1.763 0.000 0.142) 1.769 1.333 ( 3.069 0.000 -0.548) 3.118 1.423 ( 2.027 0.000 1.596) 2.580 1.424 ( 2.347 0.000 0.721) 2.455 1.457 ( 0.437 0.000 1.542) 1.602 1.514 ( -1.897 0.000 -0.355) 1.930 1.543 ( 0.712 0.000 5.827) 5.870 1.568 ( 0.281 0.000 3.730) 3.740 1.579 ( 0.953 0.000 0.655) 1.156 1.675 ( -4.414 0.000 9.184) 10.189 1.971 ( 0.201 0.000 0.615) 0.647 2.036 ( 3.338 0.000 1.293) 3.580 2.058 ( -4.636 0.000 -3.059) 5.554 2.120 ( -1.156 0.000 -0.019) 1.157 2.187 ( -1.930 0.000 -1.819) 2.653 2.199 ( -2.276 0.000 -0.437) 2.317 2.254 ( 0.979 0.000 1.225) 1.568 2.271 ( -0.045 0.000 -3.255) 3.255 2.343 ( 0.210 0.000 -13.917) 13.919 2.427 ( -3.298 0.000 -22.130) 22.375 2.501 ( -2.105 0.000 0.054) 2.106 2.548 ( -3.443 0.000 -1.441) 3.733 2.595 ( 0.454 0.000 -1.553) 1.618 2.624 ( -0.787 0.000 -1.491) 1.686 3.063 ( -0.049 0.000 11.409) 11.410 3.155 ( -4.580 0.000 6.404) 7.874 3.277 ( 1.214 0.000 -0.294) 1.249 3.294 ( -0.553 0.000 -1.354) 1.463 3.440 ( -2.953 0.000 3.485) 4.568 3.454 ( -1.979 0.000 4.527) 4.940 3.559 ( 0.241 0.000 0.381) 0.451 3.594 ( -1.233 0.000 -0.969) 1.568 3.650 ( 0.849 0.000 0.121) 0.857 3.695 ( -0.667 0.000 -1.969) 2.079 3.795 ( 0.206 0.000 3.671) 3.677 3.803 ( -0.045 0.000 7.276) 7.276 3.902 ( 1.064 0.000 0.199) 1.082 3.915 ( 0.681 0.000 0.558) 0.881 3.952 ( 3.870 0.000 2.077) 4.392 4.007 ( 0.102 0.000 0.317) 0.333 4.068 ( 0.919 0.000 -0.653) 1.127 4.112 ( 1.797 0.000 -5.071) 5.380 4.196 ( 6.172 0.000 -0.101) 6.172 4.218 ( 5.370 0.000 0.029) 5.371 4.362 ( 0.959 0.000 -13.827) 13.860 4.421 ( -2.108 0.000 -12.982) 13.152 5.031 ( 0.009 0.000 11.263) 11.263 5.054 ( -1.054 0.000 9.100) 9.161 5.383 ( -0.058 0.000 -6.548) 6.549 5.398 ( -0.610 0.000 -6.463) 6.492 5.631 ( -1.032 0.000 4.693) 4.805 5.638 ( -1.147 0.000 3.796) 3.966 5.810 ( -1.398 0.000 -4.023) 4.259 5.817 ( -1.725 0.000 -4.492) 4.812 5.974 ( 0.942 0.000 0.986) 1.364 5.990 ( 1.294 0.000 0.332) 1.336 6.001 ( -0.033 0.000 0.216) 0.219 6.016 ( 0.378 0.000 -0.456) 0.592 6.234 ( 0.395 0.000 0.082) 0.403 6.245 ( -0.037 0.000 -0.304) 0.306 6.252 ( 0.829 0.000 0.555) 0.997 6.261 ( 0.443 0.000 0.230) 0.500 6.733 ( -0.732 0.000 11.655) 11.678 6.756 ( -2.885 0.000 16.262) 16.516 7.168 ( 2.341 0.000 1.074) 2.576 7.244 ( -0.368 0.000 -1.937) 1.971 7.327 ( 2.619 0.000 -7.024) 7.496 7.367 ( -0.797 0.000 -14.483) 14.504 7.432 ( 1.574 0.000 0.333) 1.609 7.507 ( 0.253 0.000 -1.265) 1.290 7.614 ( 4.197 0.000 1.288) 4.390 7.664 ( 2.675 0.000 -2.740) 3.830 7.703 ( 2.383 0.000 -1.891) 3.042 7.749 ( -3.486 0.000 -7.831) 8.572 8.004 ( -1.129 0.000 11.982) 12.035 8.140 ( -6.504 0.000 8.517) 10.716 8.386 ( -0.431 0.000 -3.404) 3.432 8.465 ( -4.201 0.000 -3.723) 5.613 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -4.379 0.000 0.663) 4.429 0.748 ( 4.379 0.000 0.663) 4.429 0.976 ( -6.381 0.000 0.151) 6.383 0.976 ( 6.381 0.000 0.151) 6.383 1.188 ( -1.995 0.000 3.646) 4.156 1.188 ( 1.995 0.000 3.646) 4.156 1.342 ( -1.461 0.000 2.764) 3.127 1.342 ( 1.461 0.000 2.764) 3.127 1.431 ( -0.027 0.000 -1.793) 1.793 1.431 ( 0.027 0.000 -1.793) 1.793 1.509 ( -0.617 0.000 1.342) 1.477 1.509 ( 0.617 0.000 1.342) 1.477 1.571 ( -3.444 0.000 8.649) 9.309 1.571 ( 3.444 0.000 8.649) 9.309 1.603 ( -0.053 0.000 1.275) 1.276 1.603 ( 0.053 0.000 1.275) 1.276 1.981 ( -1.744 0.000 -2.839) 3.332 1.981 ( 1.744 0.000 -2.839) 3.332 2.097 ( -1.851 0.000 -0.110) 1.854 2.097 ( 1.851 0.000 -0.110) 1.854 2.164 ( -0.346 0.000 0.838) 0.906 2.164 ( 0.346 0.000 0.838) 0.906 2.270 ( -0.103 0.000 0.061) 0.120 2.270 ( 0.103 0.000 0.061) 0.120 2.366 ( -1.789 0.000 -18.341) 18.428 2.366 ( 1.789 0.000 -18.341) 18.428 2.491 ( -0.865 0.000 -1.069) 1.375 2.491 ( 0.865 0.000 -1.069) 1.375 2.608 ( -0.136 0.000 -1.489) 1.496 2.608 ( 0.136 0.000 -1.489) 1.496 3.081 ( -0.978 0.000 7.735) 7.797 3.081 ( 0.978 0.000 7.735) 7.797 3.291 ( -0.017 0.000 -0.766) 0.766 3.291 ( 0.017 0.000 -0.766) 0.766 3.420 ( -0.668 0.000 5.671) 5.710 3.420 ( 0.668 0.000 5.671) 5.710 3.570 ( -0.314 0.000 -0.368) 0.484 3.570 ( 0.314 0.000 -0.368) 0.484 3.673 ( -1.014 0.000 -1.540) 1.844 3.673 ( 1.014 0.000 -1.540) 1.844 3.801 ( -0.007 0.000 5.566) 5.566 3.801 ( 0.007 0.000 5.566) 5.566 3.918 ( -0.126 0.000 0.253) 0.282 3.918 ( 0.126 0.000 0.253) 0.282 3.999 ( -0.196 0.000 1.522) 1.535 3.999 ( 0.196 0.000 1.522) 1.535 4.102 ( -1.640 0.000 -1.358) 2.129 4.102 ( 1.640 0.000 -1.358) 2.129 4.275 ( -0.584 0.000 0.355) 0.683 4.275 ( 0.584 0.000 0.355) 0.683 4.384 ( -1.119 0.000 -14.082) 14.126 4.384 ( 1.119 0.000 -14.082) 14.126 5.036 ( -0.394 0.000 10.355) 10.362 5.036 ( 0.394 0.000 10.355) 10.362 5.387 ( -0.333 0.000 -6.407) 6.415 5.387 ( 0.333 0.000 -6.407) 6.415 5.622 ( -0.059 0.000 3.991) 3.991 5.622 ( 0.059 0.000 3.991) 3.991 5.796 ( -0.031 0.000 -4.377) 4.377 5.796 ( 0.031 0.000 -4.377) 4.377 5.991 ( -0.333 0.000 0.594) 0.681 5.991 ( 0.333 0.000 0.594) 0.681 6.015 ( -0.472 0.000 0.087) 0.480 6.015 ( 0.472 0.000 0.087) 0.480 6.241 ( -0.189 0.000 -0.172) 0.256 6.241 ( 0.189 0.000 -0.172) 0.256 6.264 ( -0.071 0.000 0.487) 0.492 6.264 ( 0.071 0.000 0.487) 0.492 6.726 ( -0.226 0.000 13.013) 13.015 6.726 ( 0.226 0.000 13.013) 13.015 7.216 ( -1.310 0.000 -0.152) 1.319 7.216 ( 1.310 0.000 -0.152) 1.319 7.357 ( -0.246 0.000 -11.753) 11.755 7.357 ( 0.246 0.000 -11.753) 11.755 7.473 ( -0.702 0.000 -2.147) 2.259 7.473 ( 0.702 0.000 -2.147) 2.259 7.699 ( -0.389 0.000 -2.278) 2.311 7.699 ( 0.389 0.000 -2.278) 2.311 7.711 ( -0.155 0.000 -0.309) 0.346 7.711 ( 0.155 0.000 -0.309) 0.346 8.025 ( -3.443 0.000 9.400) 10.011 8.025 ( 3.443 0.000 9.400) 10.011 8.398 ( -1.742 0.000 -3.324) 3.753 8.398 ( 1.742 0.000 -3.324) 3.753 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 9.082 9.082 7.795) 15.024 0.659 ( 7.455 7.455 12.377) 16.258 0.813 ( 9.282 9.282 13.461) 18.802 0.922 ( 6.452 6.452 -4.392) 10.126 0.989 ( 7.234 7.234 -4.663) 11.243 1.131 ( 0.304 0.304 -1.302) 1.371 1.284 ( 2.699 2.699 2.500) 4.563 1.329 ( 3.017 3.017 -1.962) 4.696 1.331 ( -2.100 -2.100 -0.702) 3.052 1.438 ( 1.288 1.288 -2.189) 2.847 1.471 ( 0.915 0.915 2.423) 2.748 1.495 ( 2.418 2.418 1.791) 3.861 1.561 ( 0.917 0.917 -1.179) 1.752 1.580 ( -1.671 -1.671 8.539) 8.860 1.601 ( 0.755 0.755 -0.588) 1.218 1.732 ( -2.247 -2.247 9.009) 9.553 1.958 ( 0.858 0.858 2.741) 2.998 1.986 ( 1.668 1.668 3.576) 4.284 2.128 ( -2.019 -2.019 -0.907) 2.996 2.143 ( -1.543 -1.543 -4.201) 4.734 2.186 ( -1.531 -1.531 0.177) 2.172 2.230 ( -0.753 -0.753 -0.220) 1.087 2.258 ( -0.946 -0.946 -2.472) 2.810 2.267 ( -1.355 -1.355 -0.162) 1.923 2.325 ( -0.775 -0.775 -15.573) 15.612 2.466 ( -2.426 -2.426 -23.234) 23.486 2.553 ( -2.013 -2.013 -0.510) 2.892 2.566 ( 0.140 0.140 -1.106) 1.124 2.589 ( -2.658 -2.658 -1.932) 4.226 2.644 ( -0.685 -0.685 -1.790) 2.036 3.061 ( -0.796 -0.796 14.341) 14.385 3.217 ( -1.105 -1.105 5.735) 5.944 3.260 ( 1.049 1.049 -0.023) 1.483 3.357 ( -2.251 -2.251 2.995) 4.370 3.386 ( -5.168 -5.168 -3.377) 8.051 3.507 ( -5.406 -5.406 -2.121) 7.935 3.553 ( -0.235 -0.235 1.214) 1.259 3.614 ( 1.477 1.477 -1.474) 2.557 3.628 ( 0.531 0.531 4.927) 4.984 3.708 ( 0.558 0.558 3.680) 3.764 3.787 ( -0.703 -0.703 11.026) 11.071 3.830 ( 1.665 1.665 -3.789) 4.461 3.874 ( 2.279 2.279 -0.180) 3.228 3.970 ( 2.524 2.524 -1.416) 3.840 3.979 ( 4.062 4.062 -0.885) 5.813 4.014 ( 4.499 4.499 -0.632) 6.394 4.026 ( 4.410 4.410 -4.696) 7.807 4.045 ( 1.599 1.599 1.942) 2.981 4.075 ( 4.663 4.663 -4.247) 7.843 4.102 ( 1.172 1.172 1.954) 2.562 4.378 ( 1.713 1.713 -15.583) 15.770 4.447 ( -1.466 -1.466 -12.130) 12.307 5.039 ( 0.154 0.154 11.436) 11.438 5.068 ( -0.762 -0.762 8.363) 8.432 5.385 ( -0.235 -0.235 -6.726) 6.734 5.406 ( -0.461 -0.461 -6.436) 6.469 5.644 ( -1.108 -1.108 4.859) 5.105 5.655 ( -0.836 -0.836 4.749) 4.894 5.831 ( -1.382 -1.382 -3.758) 4.236 5.844 ( -1.324 -1.324 -4.230) 4.625 5.965 ( 0.817 0.817 0.679) 1.340 5.965 ( 0.754 0.754 1.044) 1.493 6.005 ( 0.230 0.230 -0.284) 0.432 6.006 ( 0.336 0.336 -0.802) 0.932 6.230 ( 0.293 0.293 0.409) 0.582 6.237 ( 0.513 0.513 0.220) 0.757 6.245 ( 0.087 0.087 0.123) 0.175 6.256 ( 0.452 0.452 -0.364) 0.735 6.742 ( -0.683 -0.683 11.379) 11.420 6.810 ( -4.403 -4.403 18.343) 19.371 7.159 ( 2.707 2.707 1.326) 4.051 7.261 ( 2.080 2.080 -4.695) 5.541 7.277 ( 2.577 2.577 -3.203) 4.852 7.385 ( -0.823 -0.823 -17.385) 17.424 7.431 ( 1.714 1.714 3.817) 4.521 7.458 ( 2.653 2.653 4.835) 6.120 7.566 ( -0.422 -0.422 -2.173) 2.253 7.638 ( 2.441 2.441 -2.694) 4.379 7.651 ( 1.700 1.700 -3.183) 3.988 7.800 ( -4.210 -4.210 -10.307) 11.903 8.022 ( -1.476 -1.476 12.951) 13.118 8.228 ( -4.093 -4.093 9.693) 11.289 8.382 ( -1.766 -1.766 -4.678) 5.303 8.514 ( -3.783 -3.783 -3.971) 6.663 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 6.858 11.309 4.534) 13.981 0.823 ( 8.023 4.724 8.935) 12.904 0.990 ( 0.888 11.973 -2.441) 12.252 1.062 ( 8.427 3.324 4.974) 10.334 1.093 ( 0.445 2.087 -3.854) 4.405 1.188 ( 2.112 -0.006 -0.346) 2.140 1.321 ( 2.563 -1.915 -0.112) 3.202 1.341 ( 0.700 0.919 4.406) 4.555 1.417 ( 4.931 1.843 -2.118) 5.675 1.462 ( 0.757 1.621 1.482) 2.323 1.488 ( 1.098 2.082 1.830) 2.982 1.523 ( -0.622 -1.706 6.772) 7.011 1.531 ( -1.221 1.034 2.227) 2.742 1.575 ( 0.328 0.791 1.938) 2.119 1.608 ( 0.274 1.483 0.132) 1.513 1.672 ( -3.147 -0.123 7.566) 8.195 1.975 ( 0.239 0.060 -0.287) 0.379 2.029 ( 2.009 -0.372 1.290) 2.416 2.055 ( -3.783 -0.200 -2.446) 4.510 2.104 ( -1.367 -1.803 -1.305) 2.612 2.161 ( -0.865 -1.800 0.445) 2.046 2.194 ( -2.165 -0.727 -0.269) 2.299 2.244 ( 0.232 -0.454 0.010) 0.510 2.256 ( -0.023 -1.280 -0.720) 1.469 2.319 ( 0.258 -1.635 -16.759) 16.840 2.404 ( -2.973 -1.980 -22.113) 22.400 2.491 ( -2.418 -1.095 -0.219) 2.664 2.524 ( -3.008 -2.465 -1.806) 4.288 2.575 ( 0.224 -0.647 -0.726) 0.998 2.623 ( -0.791 -0.823 -1.483) 1.871 3.047 ( -0.396 -0.981 10.640) 10.693 3.146 ( -4.267 -0.998 7.516) 8.700 3.281 ( 0.367 -0.983 0.141) 1.059 3.305 ( 0.333 -0.132 -0.754) 0.835 3.352 ( -0.852 -4.744 0.488) 4.845 3.390 ( -4.318 -4.957 0.632) 6.604 3.553 ( 0.144 0.496 1.595) 1.676 3.617 ( 0.227 3.308 3.997) 5.193 3.692 ( 2.814 2.205 -1.166) 3.761 3.708 ( -0.031 0.548 4.216) 4.252 3.764 ( -0.957 0.080 8.426) 8.480 3.852 ( -0.234 2.405 -0.970) 2.604 3.929 ( 2.310 1.234 -0.356) 2.643 3.979 ( 0.137 2.720 0.271) 2.737 4.022 ( 0.885 7.053 -0.350) 7.117 4.065 ( 1.300 3.620 1.157) 4.016 4.080 ( 1.355 1.962 -0.492) 2.434 4.108 ( 1.704 0.586 -3.875) 4.274 4.198 ( 5.956 0.410 0.320) 5.978 4.216 ( 5.477 0.084 -0.311) 5.487 4.388 ( -0.481 1.003 -14.083) 14.127 4.409 ( -1.807 -1.070 -13.352) 13.517 5.036 ( -0.343 0.170 11.147) 11.154 5.050 ( -0.765 -0.371 9.452) 9.490 5.382 ( -0.001 -0.112 -6.546) 6.547 5.396 ( -0.444 -0.192 -6.394) 6.413 5.622 ( -0.757 -0.478 4.314) 4.406 5.637 ( -0.656 -0.159 4.436) 4.487 5.800 ( -1.232 -0.697 -4.153) 4.388 5.814 ( -1.210 -0.393 -3.840) 4.045 5.977 ( 0.487 0.300 0.616) 0.841 5.991 ( 1.184 -0.027 0.348) 1.234 6.004 ( -0.143 0.306 0.352) 0.488 6.016 ( 0.339 -0.014 -0.302) 0.455 6.235 ( 0.180 0.081 0.177) 0.265 6.243 ( -0.003 -0.266 0.221) 0.346 6.254 ( 0.631 0.339 0.149) 0.732 6.266 ( 0.359 0.252 -0.105) 0.451 6.725 ( -0.731 -0.625 11.586) 11.626 6.740 ( -1.940 -1.151 15.123) 15.290 7.213 ( 2.258 3.294 0.450) 4.020 7.290 ( 0.403 3.342 -3.637) 4.956 7.335 ( 1.758 0.591 -5.961) 6.242 7.360 ( -1.050 -0.461 -15.940) 15.981 7.452 ( 0.572 2.515 1.328) 2.901 7.548 ( 3.043 1.874 1.717) 3.965 7.572 ( 1.853 -2.039 0.243) 2.766 7.659 ( -0.609 -0.030 -4.477) 4.518 7.731 ( 0.462 -0.749 -5.112) 5.187 7.732 ( 3.138 1.886 -2.669) 4.531 7.987 ( -1.250 -1.414 12.134) 12.280 8.110 ( -6.003 -2.745 9.314) 11.416 8.352 ( -0.753 -2.733 -4.048) 4.942 8.422 ( -4.084 -3.613 -3.942) 6.729 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 10.372 -0.609) 10.390 0.945 ( -0.000 10.469 3.364) 10.997 0.973 ( 0.000 2.538 1.352) 2.876 1.064 ( -0.000 6.153 1.441) 6.319 1.147 ( 0.000 1.187 0.818) 1.442 1.211 ( -0.000 -0.187 1.540) 1.551 1.334 ( 0.000 -0.650 3.119) 3.186 1.341 ( 0.000 -0.549 4.281) 4.317 1.452 ( -0.000 2.652 -1.185) 2.905 1.478 ( 0.000 0.242 0.680) 0.722 1.508 ( -0.000 0.979 3.131) 3.281 1.532 ( -0.000 0.790 -0.420) 0.895 1.539 ( 0.000 -0.186 4.412) 4.416 1.570 ( -0.000 -0.447 7.688) 7.701 1.620 ( -0.000 0.732 1.216) 1.419 1.629 ( 0.000 1.975 3.328) 3.870 1.974 ( 0.000 -0.372 -3.037) 3.059 2.000 ( 0.000 0.948 -2.988) 3.135 2.069 ( -0.000 -2.115 -0.447) 2.162 2.079 ( 0.000 -1.543 -0.466) 1.612 2.156 ( 0.000 -0.867 0.907) 1.255 2.163 ( -0.000 -0.340 1.725) 1.758 2.250 ( 0.000 -0.724 0.167) 0.743 2.257 ( 0.000 -1.454 0.821) 1.670 2.335 ( 0.000 -1.889 -20.184) 20.273 2.356 ( -0.000 -1.431 -18.932) 18.986 2.467 ( 0.000 -1.382 -0.668) 1.535 2.484 ( 0.000 -1.545 -1.594) 2.220 2.576 ( 0.000 -0.949 -0.713) 1.187 2.616 ( 0.000 -0.888 -1.486) 1.731 3.043 ( 0.000 -1.331 6.599) 6.731 3.095 ( 0.000 -0.667 9.144) 9.169 3.282 ( 0.000 -2.875 1.269) 3.143 3.323 ( -0.000 1.292 -0.251) 1.316 3.337 ( 0.000 -3.343 -0.259) 3.353 3.341 ( 0.000 -6.057 2.669) 6.619 3.556 ( 0.000 1.091 1.829) 2.130 3.621 ( 0.000 3.423 4.979) 6.042 3.703 ( 0.000 1.124 3.942) 4.099 3.730 ( 0.000 4.667 -4.374) 6.396 3.756 ( 0.000 -0.766 7.724) 7.762 3.842 ( 0.000 2.137 1.418) 2.565 3.954 ( -0.000 2.306 -0.519) 2.364 3.979 ( 0.000 1.086 0.716) 1.301 4.033 ( 0.000 7.168 -0.285) 7.174 4.082 ( 0.000 4.603 1.403) 4.812 4.106 ( -0.000 0.719 -1.072) 1.291 4.113 ( 0.000 1.233 -1.179) 1.706 4.273 ( 0.000 0.046 0.217) 0.222 4.276 ( -0.000 0.002 0.200) 0.200 4.378 ( 0.000 -0.604 -13.938) 13.951 4.385 ( -0.000 -0.347 -14.475) 14.479 5.031 ( 0.000 -0.287 10.585) 10.589 5.041 ( -0.000 0.034 10.451) 10.451 5.384 ( -0.000 -0.120 -6.384) 6.386 5.389 ( 0.000 -0.000 -6.487) 6.487 5.614 ( 0.000 -0.154 3.993) 3.996 5.630 ( 0.000 0.247 4.312) 4.319 5.786 ( 0.000 -0.401 -4.212) 4.231 5.800 ( 0.000 -0.005 -3.768) 3.768 5.983 ( 0.000 -0.238 0.204) 0.314 6.002 ( 0.000 0.510 0.858) 0.998 6.007 ( 0.000 -0.524 -0.024) 0.525 6.018 ( 0.000 0.132 0.162) 0.209 6.237 ( 0.000 -0.164 -0.084) 0.184 6.242 ( 0.000 -0.173 0.396) 0.432 6.262 ( 0.000 0.136 -0.132) 0.189 6.270 ( -0.000 0.162 0.277) 0.321 6.716 ( 0.000 -0.720 12.614) 12.635 6.721 ( 0.000 -0.428 12.547) 12.555 7.246 ( 0.000 3.311 -0.598) 3.365 7.287 ( -0.000 4.625 -0.618) 4.666 7.346 ( -0.000 -1.637 -11.880) 11.992 7.350 ( 0.000 -0.403 -13.919) 13.925 7.459 ( -0.000 2.230 -0.583) 2.305 7.556 ( -0.000 3.679 -0.027) 3.679 7.623 ( 0.000 -2.989 1.639) 3.409 7.646 ( 0.000 -2.692 -3.682) 4.561 7.741 ( 0.000 1.638 -3.945) 4.271 7.783 ( 0.000 3.020 0.494) 3.060 7.998 ( 0.000 -2.010 9.830) 10.033 8.007 ( -0.000 -1.910 10.097) 10.276 8.359 ( 0.000 -3.255 -3.769) 4.980 8.359 ( -0.000 -3.359 -3.670) 4.975 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 6.058 6.058 3.899) 9.413 0.947 ( 6.546 6.546 7.124) 11.681 1.108 ( 0.689 0.689 -1.581) 1.857 1.177 ( 4.475 4.475 -3.787) 7.375 1.211 ( -0.167 -0.167 1.538) 1.556 1.221 ( 3.580 3.580 -0.754) 5.118 1.306 ( 4.605 4.605 4.307) 7.808 1.342 ( -1.486 -1.486 8.408) 8.667 1.471 ( -1.792 -1.792 -0.522) 2.588 1.480 ( -1.841 -1.841 10.630) 10.944 1.482 ( 3.728 3.728 -3.165) 6.150 1.516 ( 1.312 1.312 3.638) 4.084 1.559 ( 1.874 1.874 0.543) 2.705 1.603 ( 0.785 0.785 0.276) 1.143 1.606 ( -0.668 -0.668 -0.035) 0.945 1.668 ( -0.624 -0.624 4.664) 4.746 1.967 ( -0.717 -0.717 -1.339) 1.680 2.015 ( -1.881 -1.881 -1.745) 3.182 2.052 ( -0.554 -0.554 -1.636) 1.814 2.056 ( -0.622 -0.622 -1.617) 1.841 2.131 ( -0.716 -0.716 1.733) 2.007 2.164 ( -1.822 -1.822 0.861) 2.717 2.240 ( 0.202 0.202 1.278) 1.310 2.243 ( 0.131 0.131 0.709) 0.733 2.294 ( -0.457 -0.457 -19.808) 19.818 2.353 ( -2.417 -2.417 -22.383) 22.642 2.456 ( -1.718 -1.718 -0.547) 2.490 2.465 ( -2.195 -2.195 -1.428) 3.417 2.572 ( 0.101 0.101 -0.562) 0.579 2.597 ( -1.024 -1.024 -0.959) 1.737 3.031 ( -0.518 -0.518 9.132) 9.161 3.106 ( -2.765 -2.765 9.453) 10.230 3.186 ( -3.419 -3.419 -1.539) 5.074 3.260 ( -4.266 -4.266 -0.540) 6.057 3.332 ( 0.744 0.744 0.179) 1.067 3.342 ( 0.600 0.600 -0.461) 0.965 3.582 ( 1.520 1.520 3.891) 4.445 3.658 ( 0.488 0.488 10.917) 10.939 3.722 ( 0.564 0.564 5.202) 5.263 3.757 ( -0.814 -0.814 8.251) 8.331 3.776 ( 4.985 4.985 -4.383) 8.301 3.904 ( 1.771 1.771 -3.853) 4.595 3.969 ( 1.958 1.958 -0.647) 2.843 4.015 ( 0.317 0.317 -0.228) 0.503 4.105 ( 1.696 1.696 0.303) 2.417 4.106 ( 1.933 1.933 -0.813) 2.853 4.157 ( 2.367 2.367 -2.034) 3.917 4.175 ( 2.318 2.318 0.689) 3.350 4.233 ( 2.886 2.886 0.768) 4.154 4.237 ( 2.746 2.746 -1.695) 4.237 4.374 ( -1.535 -1.535 -12.948) 13.129 4.385 ( -1.357 -1.357 -14.639) 14.764 5.030 ( -0.544 -0.544 10.795) 10.823 5.042 ( -0.378 -0.378 10.439) 10.452 5.380 ( 0.046 0.046 -6.599) 6.599 5.391 ( -0.210 -0.210 -6.453) 6.460 5.616 ( -0.091 -0.091 4.260) 4.262 5.634 ( -0.055 -0.055 4.646) 4.647 5.786 ( -0.488 -0.488 -3.808) 3.870 5.803 ( -0.448 -0.448 -3.233) 3.295 5.984 ( 0.058 0.058 0.363) 0.372 5.988 ( -0.003 -0.003 -0.168) 0.168 6.012 ( 0.251 0.251 0.700) 0.785 6.017 ( 0.154 0.154 -0.024) 0.219 6.236 ( -0.044 -0.044 0.405) 0.410 6.238 ( -0.169 -0.169 0.268) 0.359 6.263 ( 0.393 0.393 -0.014) 0.556 6.270 ( 0.130 0.130 -0.404) 0.444 6.709 ( -0.741 -0.741 11.963) 12.008 6.719 ( -0.681 -0.681 12.664) 12.701 7.272 ( 2.087 2.087 -3.251) 4.391 7.335 ( 0.439 0.439 -11.452) 11.469 7.353 ( -0.266 -0.266 -12.805) 12.811 7.356 ( 0.414 0.414 -1.157) 1.296 7.514 ( 1.848 1.848 0.836) 2.745 7.539 ( 0.889 0.889 0.468) 1.342 7.590 ( 1.656 1.656 1.262) 2.660 7.645 ( -1.292 -1.292 -2.538) 3.128 7.773 ( 3.508 3.508 -2.485) 5.549 7.778 ( 2.790 2.790 -2.061) 4.452 7.952 ( -1.546 -1.546 11.933) 12.132 8.029 ( -4.374 -4.374 10.026) 11.781 8.295 ( -2.015 -2.015 -4.593) 5.405 8.334 ( -3.810 -3.810 -4.248) 6.861 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 5.187 1.125) 5.308 1.080 ( -0.000 4.126 2.401) 4.774 1.081 ( 0.000 4.216 1.945) 4.643 1.136 ( -0.000 3.226 4.341) 5.409 1.230 ( 0.000 2.182 -4.272) 4.797 1.299 ( 0.000 -0.775 3.155) 3.249 1.319 ( -0.000 -0.946 6.627) 6.694 1.339 ( 0.000 5.408 4.154) 6.819 1.430 ( 0.000 -5.024 4.908) 7.023 1.446 ( -0.000 -0.078 2.956) 2.957 1.531 ( 0.000 0.940 2.227) 2.418 1.561 ( 0.000 1.198 -0.306) 1.237 1.571 ( 0.000 3.071 1.474) 3.406 1.597 ( -0.000 2.360 0.694) 2.460 1.623 ( 0.000 -0.483 0.814) 0.946 1.656 ( 0.000 0.282 3.221) 3.233 1.955 ( -0.000 -1.421 -3.105) 3.415 1.980 ( 0.000 -3.102 -2.319) 3.873 2.047 ( 0.000 0.640 -2.377) 2.461 2.057 ( 0.000 -0.212 -1.234) 1.252 2.129 ( 0.000 -1.133 1.246) 1.684 2.139 ( -0.000 -1.649 2.544) 3.032 2.243 ( 0.000 0.484 1.571) 1.644 2.248 ( 0.000 0.314 1.758) 1.785 2.297 ( 0.000 -1.435 -21.731) 21.778 2.317 ( -0.000 -1.743 -21.529) 21.599 2.436 ( 0.000 -1.295 -0.944) 1.603 2.440 ( 0.000 -1.785 -1.118) 2.106 2.572 ( 0.000 0.284 -0.486) 0.563 2.588 ( 0.000 -1.109 -0.828) 1.384 3.024 ( 0.000 -0.624 6.464) 6.494 3.066 ( 0.000 -1.542 9.801) 9.921 3.156 ( 0.000 -5.186 -0.843) 5.254 3.209 ( -0.000 -4.662 0.857) 4.740 3.344 ( 0.000 1.181 -0.369) 1.237 3.349 ( 0.000 0.799 -0.128) 0.809 3.601 ( 0.000 2.147 4.580) 5.058 3.662 ( 0.000 0.429 11.931) 11.939 3.730 ( -0.000 1.254 4.174) 4.358 3.744 ( 0.000 -0.414 8.904) 8.914 3.845 ( 0.000 4.879 -6.082) 7.797 3.915 ( -0.000 3.745 -2.845) 4.703 4.001 ( -0.000 1.677 -0.502) 1.750 4.006 ( 0.000 1.142 -0.340) 1.191 4.128 ( -0.000 1.675 0.054) 1.676 4.131 ( 0.000 1.439 0.241) 1.459 4.178 ( 0.000 4.463 -0.218) 4.469 4.188 ( 0.000 3.251 -0.574) 3.301 4.280 ( 0.000 0.737 -0.478) 0.879 4.281 ( -0.000 0.629 -0.018) 0.629 4.351 ( -0.000 -1.680 -13.707) 13.810 4.362 ( 0.000 -1.574 -15.230) 15.311 5.022 ( 0.000 -0.457 10.910) 10.920 5.037 ( 0.000 -0.343 10.667) 10.672 5.382 ( -0.000 -0.061 -6.585) 6.585 5.388 ( 0.000 0.004 -6.634) 6.634 5.616 ( 0.000 0.249 4.237) 4.244 5.634 ( 0.000 0.220 4.622) 4.627 5.781 ( 0.000 -0.048 -3.571) 3.572 5.798 ( 0.000 -0.083 -3.011) 3.012 5.981 ( 0.000 0.012 -0.130) 0.131 5.991 ( 0.000 -0.752 0.115) 0.761 6.014 ( 0.000 0.467 0.417) 0.626 6.020 ( 0.000 0.022 0.398) 0.398 6.234 ( 0.000 -0.118 0.251) 0.277 6.236 ( 0.000 -0.277 0.477) 0.552 6.268 ( 0.000 0.290 -0.377) 0.476 6.271 ( -0.000 0.011 -0.173) 0.173 6.700 ( 0.000 -0.605 11.773) 11.789 6.712 ( 0.000 -0.387 11.904) 11.911 7.318 ( 0.000 -0.394 -12.220) 12.226 7.320 ( -0.000 2.688 -0.244) 2.699 7.335 ( 0.000 -0.826 -15.983) 16.004 7.359 ( -0.000 0.825 -1.738) 1.924 7.525 ( 0.000 3.039 -0.765) 3.133 7.569 ( 0.000 -0.725 0.349) 0.805 7.620 ( -0.000 0.549 -0.528) 0.762 7.624 ( 0.000 1.171 1.895) 2.228 7.802 ( 0.000 3.877 -2.234) 4.474 7.840 ( 0.000 2.281 -1.063) 2.516 7.946 ( 0.000 -2.597 10.208) 10.533 7.951 ( -0.000 -2.794 11.171) 11.515 8.278 ( 0.000 -3.416 -4.425) 5.590 8.283 ( -0.000 -3.140 -4.264) 5.296 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 0.000 0.690) 0.690 1.133 ( 0.000 0.000 0.623) 0.623 1.133 ( 0.000 0.000 0.623) 0.623 1.213 ( 0.000 0.000 5.283) 5.283 1.267 ( -0.000 -0.000 -4.305) 4.305 1.279 ( 0.000 0.000 10.401) 10.401 1.304 ( 0.000 0.000 1.339) 1.339 1.304 ( 0.000 0.000 1.339) 1.339 1.339 ( -0.000 -0.000 12.729) 12.729 1.482 ( 0.000 0.000 -0.928) 0.928 1.555 ( 0.000 0.000 5.588) 5.588 1.585 ( 0.000 0.000 -2.034) 2.034 1.615 ( 0.000 0.000 0.634) 0.634 1.615 ( 0.000 0.000 0.634) 0.634 1.630 ( 0.000 0.000 -0.163) 0.163 1.652 ( 0.000 0.000 4.219) 4.219 1.933 ( 0.000 0.000 -3.105) 3.105 1.933 ( 0.000 0.000 -3.105) 3.105 2.057 ( 0.000 0.000 -2.521) 2.521 2.057 ( 0.000 0.000 -2.521) 2.521 2.119 ( 0.000 0.000 2.669) 2.669 2.119 ( 0.000 0.000 2.669) 2.669 2.253 ( 0.000 0.000 2.466) 2.466 2.253 ( 0.000 0.000 2.466) 2.466 2.280 ( 0.000 0.000 -22.906) 22.906 2.296 ( 0.000 0.000 -23.084) 23.084 2.420 ( 0.000 0.000 -1.045) 1.045 2.420 ( 0.000 0.000 -1.045) 1.045 2.577 ( 0.000 0.000 -0.478) 0.478 2.577 ( 0.000 0.000 -0.478) 0.478 3.014 ( 0.000 0.000 6.057) 6.057 3.046 ( 0.000 0.000 9.664) 9.664 3.100 ( 0.000 0.000 -1.337) 1.337 3.158 ( 0.000 0.000 0.949) 0.949 3.358 ( 0.000 0.000 -0.213) 0.213 3.358 ( 0.000 0.000 -0.213) 0.213 3.626 ( 0.000 0.000 5.181) 5.181 3.665 ( 0.000 0.000 12.752) 12.752 3.740 ( 0.000 0.000 9.309) 9.309 3.744 ( 0.000 0.000 5.026) 5.026 3.903 ( 0.000 0.000 -6.545) 6.545 3.961 ( 0.000 0.000 -3.824) 3.824 4.019 ( 0.000 0.000 -0.439) 0.439 4.019 ( 0.000 0.000 -0.439) 0.439 4.150 ( 0.000 0.000 0.517) 0.517 4.150 ( 0.000 0.000 0.517) 0.517 4.221 ( 0.000 0.000 0.452) 0.452 4.221 ( 0.000 0.000 0.452) 0.452 4.297 ( 0.000 0.000 -0.259) 0.259 4.297 ( 0.000 0.000 -0.259) 0.259 4.323 ( -0.000 -0.000 -15.439) 15.439 4.338 ( 0.000 0.000 -16.120) 16.120 5.016 ( 0.000 0.000 11.021) 11.021 5.032 ( 0.000 0.000 10.789) 10.789 5.382 ( 0.000 0.000 -6.739) 6.739 5.389 ( 0.000 0.000 -6.764) 6.764 5.620 ( 0.000 0.000 4.371) 4.371 5.637 ( 0.000 0.000 4.700) 4.700 5.781 ( 0.000 0.000 -3.218) 3.218 5.798 ( 0.000 0.000 -2.699) 2.699 5.981 ( 0.000 0.000 -0.174) 0.174 5.981 ( 0.000 0.000 -0.174) 0.174 6.020 ( 0.000 0.000 0.452) 0.452 6.020 ( 0.000 0.000 0.452) 0.452 6.233 ( 0.000 0.000 0.404) 0.404 6.233 ( 0.000 0.000 0.404) 0.404 6.271 ( 0.000 0.000 -0.373) 0.373 6.271 ( 0.000 0.000 -0.373) 0.373 6.693 ( 0.000 0.000 11.377) 11.377 6.707 ( 0.000 0.000 11.637) 11.637 7.324 ( 0.000 0.000 -16.223) 16.223 7.325 ( 0.000 0.000 -16.825) 16.825 7.348 ( -0.000 -0.000 0.719) 0.719 7.348 ( 0.000 0.000 0.719) 0.719 7.565 ( 0.000 0.000 -0.675) 0.675 7.565 ( 0.000 0.000 -0.675) 0.675 7.635 ( 0.000 0.000 1.615) 1.615 7.635 ( 0.000 0.000 1.615) 1.615 7.869 ( 0.000 0.000 -2.222) 2.222 7.869 ( 0.000 0.000 -2.222) 2.222 7.898 ( 0.000 0.000 11.774) 11.774 7.914 ( 0.000 0.000 11.857) 11.857 8.237 ( 0.000 0.000 -4.667) 4.667 8.245 ( 0.000 0.000 -4.290) 4.290 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 0.000 -11.021) 11.021 0.592 ( 0.000 0.000 -11.021) 11.021 0.592 ( -0.000 0.000 11.021) 11.021 0.592 ( 0.000 0.000 11.021) 11.021 1.075 ( 0.000 0.000 -11.036) 11.036 1.075 ( 0.000 0.000 11.036) 11.036 1.289 ( 0.000 0.000 -6.248) 6.248 1.289 ( 0.000 0.000 -6.248) 6.248 1.289 ( 0.000 0.000 6.248) 6.248 1.289 ( 0.000 -0.000 6.248) 6.248 1.477 ( 0.000 0.000 -3.033) 3.033 1.477 ( -0.000 -0.000 -3.033) 3.033 1.477 ( 0.000 0.000 3.033) 3.033 1.477 ( -0.000 0.000 3.033) 3.033 1.983 ( 0.000 0.000 -24.334) 24.334 1.983 ( 0.000 0.000 24.334) 24.334 2.017 ( -0.000 0.000 -13.914) 13.914 2.017 ( 0.000 0.000 13.914) 13.914 2.055 ( 0.000 0.000 -7.139) 7.139 2.055 ( 0.000 0.000 -7.139) 7.139 2.055 ( 0.000 0.000 7.139) 7.139 2.055 ( 0.000 0.000 7.139) 7.139 2.274 ( 0.000 0.000 -2.770) 2.770 2.274 ( 0.000 0.000 -2.770) 2.770 2.274 ( 0.000 0.000 2.770) 2.770 2.274 ( -0.000 0.000 2.770) 2.770 2.603 ( 0.000 0.000 -2.691) 2.691 2.603 ( 0.000 0.000 -2.691) 2.691 2.603 ( 0.000 0.000 2.691) 2.691 2.603 ( -0.000 -0.000 2.691) 2.691 3.237 ( 0.000 0.000 -0.034) 0.034 3.237 ( 0.000 -0.000 0.034) 0.034 3.380 ( 0.000 0.000 -11.707) 11.707 3.380 ( -0.000 0.000 11.707) 11.707 3.572 ( -0.000 0.000 -4.907) 4.907 3.572 ( 0.000 0.000 4.907) 4.907 3.581 ( 0.000 0.000 -1.711) 1.711 3.581 ( 0.000 0.000 -1.711) 1.711 3.581 ( -0.000 -0.000 1.711) 1.711 3.581 ( 0.000 0.000 1.711) 1.711 3.792 ( -0.000 -0.000 -2.860) 2.860 3.792 ( 0.000 0.000 2.860) 2.860 3.855 ( -0.000 -0.000 -0.863) 0.863 3.855 ( -0.000 0.000 -0.863) 0.863 3.855 ( 0.000 0.000 0.863) 0.863 3.855 ( 0.000 0.000 0.863) 0.863 3.934 ( 0.000 0.000 -0.249) 0.249 3.934 ( 0.000 -0.000 0.249) 0.249 4.094 ( 0.000 0.000 -7.939) 7.939 4.094 ( 0.000 0.000 7.939) 7.939 4.237 ( 0.000 0.000 -11.956) 11.956 4.237 ( 0.000 0.000 11.956) 11.956 5.243 ( 0.000 0.000 -7.757) 7.757 5.243 ( -0.000 0.000 7.757) 7.757 5.258 ( 0.000 0.000 -9.665) 9.665 5.258 ( 0.000 0.000 9.665) 9.665 5.780 ( 0.000 0.000 -5.220) 5.220 5.780 ( 0.000 0.000 5.220) 5.220 5.790 ( 0.000 0.000 -5.118) 5.118 5.790 ( -0.000 -0.000 5.118) 5.118 5.969 ( 0.000 0.000 -1.522) 1.522 5.969 ( 0.000 -0.000 -1.522) 1.522 5.969 ( -0.000 -0.000 1.522) 1.522 5.969 ( 0.000 0.000 1.522) 1.522 6.233 ( 0.000 0.000 -0.683) 0.683 6.233 ( -0.000 -0.000 -0.683) 0.683 6.233 ( -0.000 0.000 0.683) 0.683 6.233 ( 0.000 0.000 0.683) 0.683 7.052 ( -0.000 0.000 -16.853) 16.853 7.052 ( 0.000 0.000 16.853) 16.853 7.139 ( 0.000 0.000 -3.052) 3.052 7.139 ( 0.000 0.000 -3.052) 3.052 7.139 ( 0.000 0.000 3.052) 3.052 7.139 ( -0.000 0.000 3.052) 3.052 7.495 ( -0.000 0.000 -4.989) 4.989 7.495 ( 0.000 0.000 -4.989) 4.989 7.495 ( -0.000 -0.000 4.989) 4.989 7.495 ( 0.000 0.000 4.989) 4.989 7.734 ( 0.000 -0.000 -8.088) 8.088 7.734 ( -0.000 -0.000 8.088) 8.088 8.285 ( 0.000 0.000 -9.241) 9.241 8.285 ( -0.000 0.000 9.241) 9.241 8.493 ( 0.000 0.000 -7.169) 7.169 8.493 ( 0.000 -0.000 7.169) 7.169 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 3.190 0.000 -9.801) 10.307 0.630 ( 3.190 0.000 9.801) 10.307 0.788 ( 13.089 0.000 -8.991) 15.879 0.788 ( 13.089 0.000 8.991) 15.879 1.055 ( 0.461 0.000 -8.451) 8.464 1.055 ( 0.461 0.000 8.451) 8.464 1.292 ( 0.401 0.000 -0.147) 0.427 1.292 ( 0.401 0.000 0.147) 0.427 1.352 ( 4.071 0.000 -0.036) 4.071 1.352 ( 4.071 0.000 0.036) 4.071 1.495 ( 1.332 0.000 -0.242) 1.354 1.495 ( 1.332 0.000 0.242) 1.354 1.515 ( 2.793 0.000 -0.554) 2.848 1.515 ( 2.793 0.000 0.554) 2.848 1.942 ( -3.584 0.000 -16.966) 17.340 1.942 ( -3.584 0.000 16.966) 17.340 2.007 ( -0.375 0.000 -6.544) 6.555 2.007 ( -0.375 0.000 6.544) 6.555 2.058 ( -0.569 0.000 -4.796) 4.829 2.058 ( -0.569 0.000 4.796) 4.829 2.067 ( 0.900 0.000 -5.871) 5.940 2.067 ( 0.900 0.000 5.871) 5.940 2.237 ( -2.947 0.000 -2.004) 3.564 2.237 ( -2.947 0.000 2.004) 3.564 2.276 ( 0.203 0.000 -2.088) 2.098 2.276 ( 0.203 0.000 2.088) 2.098 2.581 ( -2.294 0.000 -1.695) 2.852 2.581 ( -2.294 0.000 1.695) 2.852 2.604 ( -0.010 0.000 -1.662) 1.662 2.604 ( -0.010 0.000 1.662) 1.662 3.246 ( 0.505 0.000 -0.016) 0.505 3.246 ( 0.505 0.000 0.016) 0.505 3.318 ( -4.829 0.000 -7.650) 9.047 3.318 ( -4.829 0.000 7.650) 9.047 3.512 ( -2.467 0.000 -2.264) 3.349 3.512 ( -2.467 0.000 2.264) 3.349 3.585 ( -0.109 0.000 -1.442) 1.447 3.585 ( -0.109 0.000 1.442) 1.447 3.661 ( 2.243 0.000 -1.708) 2.820 3.661 ( 2.243 0.000 1.708) 2.820 3.829 ( 4.731 0.000 -2.195) 5.215 3.829 ( 4.731 0.000 2.195) 5.215 3.871 ( 1.804 0.000 -0.209) 1.816 3.871 ( 1.804 0.000 0.209) 1.816 3.932 ( 2.273 0.000 -1.015) 2.489 3.932 ( 2.273 0.000 1.015) 2.489 3.996 ( 6.692 0.000 -1.900) 6.956 3.996 ( 6.692 0.000 1.900) 6.956 4.111 ( 2.040 0.000 -6.868) 7.165 4.111 ( 2.040 0.000 6.868) 7.165 4.214 ( -1.794 0.000 -11.353) 11.494 4.214 ( -1.794 0.000 11.353) 11.494 5.239 ( -0.487 0.000 -6.599) 6.617 5.239 ( -0.487 0.000 6.599) 6.617 5.252 ( -0.373 0.000 -8.219) 8.227 5.252 ( -0.373 0.000 8.219) 8.227 5.759 ( -1.629 0.000 -5.041) 5.298 5.759 ( -1.629 0.000 5.041) 5.298 5.765 ( -1.928 0.000 -4.865) 5.233 5.765 ( -1.928 0.000 4.865) 5.233 5.977 ( 0.635 0.000 -0.741) 0.976 5.977 ( 0.635 0.000 0.741) 0.976 5.982 ( 1.060 0.000 -0.680) 1.259 5.982 ( 1.060 0.000 0.680) 1.259 6.235 ( 0.168 0.000 -0.530) 0.556 6.235 ( 0.168 0.000 0.530) 0.556 6.243 ( 0.822 0.000 -0.476) 0.950 6.243 ( 0.822 0.000 0.476) 0.950 7.040 ( -0.905 0.000 -16.168) 16.193 7.040 ( -0.905 0.000 16.168) 16.193 7.134 ( -0.922 0.000 -5.937) 6.008 7.134 ( -0.922 0.000 5.937) 6.008 7.170 ( 2.227 0.000 -1.141) 2.503 7.170 ( 2.227 0.000 1.141) 2.503 7.490 ( -0.391 0.000 -2.763) 2.790 7.490 ( -0.391 0.000 2.763) 2.790 7.540 ( 3.949 0.000 -2.497) 4.672 7.540 ( 3.949 0.000 2.497) 4.672 7.678 ( -3.117 0.000 -6.202) 6.941 7.678 ( -3.117 0.000 6.202) 6.941 8.262 ( -2.143 0.000 -8.931) 9.185 8.262 ( -2.143 0.000 8.931) 9.185 8.448 ( -3.680 0.000 -7.017) 7.924 8.448 ( -3.680 0.000 7.017) 7.924 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 3.631 0.000 -6.054) 7.059 0.710 ( 3.631 0.000 6.054) 7.059 0.950 ( 2.536 0.000 -7.247) 7.678 0.950 ( 2.536 0.000 7.247) 7.678 1.164 ( 6.036 0.000 -3.261) 6.861 1.164 ( 6.036 0.000 3.261) 6.861 1.324 ( 2.856 0.000 -0.225) 2.865 1.324 ( 2.856 0.000 0.225) 2.865 1.439 ( 4.561 0.000 -0.075) 4.562 1.439 ( 4.561 0.000 0.075) 4.562 1.486 ( -3.066 0.000 -1.284) 3.324 1.486 ( -3.066 0.000 1.284) 3.324 1.578 ( 2.921 0.000 -0.831) 3.037 1.578 ( 2.921 0.000 0.831) 3.037 1.851 ( -4.466 0.000 -8.004) 9.166 1.851 ( -4.466 0.000 8.004) 9.166 1.998 ( -0.721 0.000 -4.235) 4.296 1.998 ( -0.721 0.000 4.235) 4.296 2.022 ( -1.987 0.000 -3.116) 3.696 2.022 ( -1.987 0.000 3.116) 3.696 2.085 ( 0.585 0.000 -3.059) 3.115 2.085 ( 0.585 0.000 3.059) 3.115 2.187 ( -1.130 0.000 -1.067) 1.554 2.187 ( -1.130 0.000 1.067) 1.554 2.283 ( 0.451 0.000 -0.776) 0.898 2.283 ( 0.451 0.000 0.776) 0.898 2.516 ( -2.982 0.000 -1.352) 3.275 2.516 ( -2.982 0.000 1.352) 3.275 2.603 ( -0.090 0.000 -0.707) 0.713 2.603 ( -0.090 0.000 0.707) 0.713 3.198 ( -3.753 0.000 -1.759) 4.144 3.198 ( -3.753 0.000 1.759) 4.144 3.276 ( 0.515 0.000 -0.283) 0.587 3.276 ( 0.515 0.000 0.283) 0.587 3.481 ( -0.706 0.000 -0.120) 0.716 3.481 ( -0.706 0.000 0.120) 0.716 3.578 ( -0.386 0.000 -0.396) 0.553 3.578 ( -0.386 0.000 0.396) 0.553 3.664 ( -0.533 0.000 -0.402) 0.668 3.664 ( -0.533 0.000 0.402) 0.668 3.882 ( 1.216 0.000 -2.177) 2.494 3.882 ( 1.216 0.000 2.177) 2.494 3.916 ( 0.766 0.000 -1.245) 1.462 3.916 ( 0.766 0.000 1.245) 1.462 4.021 ( 4.572 0.000 -0.032) 4.572 4.021 ( 4.572 0.000 0.032) 4.572 4.086 ( 1.999 0.000 -3.380) 3.927 4.086 ( 1.999 0.000 3.380) 3.927 4.144 ( -1.778 0.000 -8.866) 9.042 4.144 ( -1.778 0.000 8.866) 9.042 4.228 ( 4.288 0.000 -0.314) 4.299 4.228 ( 4.288 0.000 0.314) 4.299 5.225 ( -0.594 0.000 -2.096) 2.178 5.225 ( -0.594 0.000 2.096) 2.178 5.248 ( -0.055 0.000 -3.035) 3.036 5.248 ( -0.055 0.000 3.035) 3.036 5.722 ( -1.580 0.000 -1.109) 1.930 5.722 ( -1.580 0.000 1.109) 1.930 5.725 ( -1.459 0.000 -1.033) 1.788 5.725 ( -1.459 0.000 1.033) 1.788 5.990 ( 0.480 0.000 -0.507) 0.698 5.990 ( 0.480 0.000 0.507) 0.698 6.006 ( 0.931 0.000 -0.473) 1.045 6.006 ( 0.931 0.000 0.473) 1.045 6.238 ( 0.103 0.000 -0.296) 0.314 6.238 ( 0.103 0.000 0.296) 0.314 6.261 ( 0.747 0.000 -0.190) 0.771 6.261 ( 0.747 0.000 0.190) 0.771 7.023 ( -0.375 0.000 -15.226) 15.231 7.023 ( -0.375 0.000 15.226) 15.231 7.089 ( -2.776 0.000 -13.132) 13.422 7.089 ( -2.776 0.000 13.132) 13.422 7.212 ( 1.409 0.000 -0.801) 1.621 7.212 ( 1.409 0.000 0.801) 1.621 7.478 ( -0.576 0.000 -1.413) 1.526 7.478 ( -0.576 0.000 1.413) 1.526 7.630 ( 2.737 0.000 -0.008) 2.737 7.630 ( 2.737 0.000 0.008) 2.737 7.671 ( 2.849 0.000 -0.266) 2.862 7.671 ( 2.849 0.000 0.266) 2.862 8.195 ( -3.664 0.000 -5.700) 6.776 8.195 ( -3.664 0.000 5.700) 6.776 8.371 ( -2.716 0.000 -4.312) 5.096 8.371 ( -2.716 0.000 4.312) 5.096 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 -0.000) 0.000 1.999 ( 0.000 0.000 -0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 -0.000) 0.000 3.574 ( 0.000 0.000 -0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.105 ( -0.000 0.000 0.000) 0.000 4.105 ( -0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 -0.000) 0.000 4.110 ( 0.000 0.000 -0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 -0.000) 0.000 5.703 ( 0.000 0.000 -0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.047 ( -0.000 0.000 -0.000) 0.000 7.047 ( -0.000 0.000 -0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.471 ( 0.000 0.000 0.000) 0.000 7.471 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 0.000 -0.000) 0.000 8.144 ( 0.000 0.000 -0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 6.665 6.665 -6.830) 11.641 0.771 ( 6.665 6.665 6.830) 11.641 0.864 ( 8.509 8.509 -6.719) 13.782 0.864 ( 8.509 8.509 6.719) 13.782 1.056 ( 1.576 1.576 -7.243) 7.578 1.056 ( 1.576 1.576 7.243) 7.578 1.299 ( 0.258 0.258 -0.505) 0.622 1.299 ( 0.258 0.258 0.505) 0.622 1.379 ( 2.626 2.626 -3.459) 5.075 1.379 ( 2.626 2.626 3.459) 5.075 1.518 ( 1.324 1.324 -1.704) 2.531 1.518 ( 1.324 1.324 1.704) 2.531 1.551 ( 2.616 2.616 -2.218) 4.313 1.551 ( 2.616 2.616 2.218) 4.313 1.929 ( -1.946 -1.946 -23.052) 23.215 1.929 ( -1.946 -1.946 23.052) 23.215 1.974 ( -1.751 -1.751 -13.490) 13.715 1.974 ( -1.751 -1.751 13.490) 13.715 2.053 ( -0.505 -0.505 -2.354) 2.460 2.053 ( -0.505 -0.505 2.354) 2.460 2.070 ( -0.311 -0.311 -4.123) 4.147 2.070 ( -0.311 -0.311 4.123) 4.147 2.232 ( -1.557 -1.557 -1.157) 2.488 2.232 ( -1.557 -1.557 1.157) 2.488 2.251 ( -0.667 -0.667 -0.340) 1.002 2.251 ( -0.667 -0.667 0.340) 1.002 2.559 ( -2.236 -2.236 -1.070) 3.338 2.559 ( -2.236 -2.236 1.070) 3.338 2.600 ( -0.315 -0.315 -2.344) 2.386 2.600 ( -0.315 -0.315 2.344) 2.386 3.257 ( 0.648 0.648 -0.505) 1.046 3.257 ( 0.648 0.648 0.505) 1.046 3.281 ( -3.268 -3.268 -7.391) 8.717 3.281 ( -3.268 -3.268 7.391) 8.717 3.440 ( -4.230 -4.230 -4.319) 7.378 3.440 ( -4.230 -4.230 4.319) 7.378 3.581 ( 0.503 0.503 -1.547) 1.702 3.581 ( 0.503 0.503 1.547) 1.702 3.726 ( 2.718 2.718 -4.915) 6.240 3.726 ( 2.718 2.718 4.915) 6.240 3.826 ( 1.734 1.734 -6.064) 6.542 3.826 ( 1.734 1.734 6.064) 6.542 3.955 ( 3.032 3.032 -0.581) 4.327 3.955 ( 3.032 3.032 0.581) 4.327 3.972 ( 2.133 2.133 -2.325) 3.808 3.972 ( 2.133 2.133 2.325) 3.808 4.019 ( 4.318 4.318 -2.886) 6.754 4.019 ( 4.318 4.318 2.886) 6.754 4.135 ( 1.984 1.984 -7.802) 8.291 4.135 ( 1.984 1.984 7.802) 8.291 4.199 ( -0.947 -0.947 -10.007) 10.096 4.199 ( -0.947 -0.947 10.007) 10.096 5.236 ( -0.269 -0.269 -8.063) 8.072 5.236 ( -0.269 -0.269 8.063) 8.072 5.249 ( -0.236 -0.236 -9.260) 9.266 5.249 ( -0.236 -0.236 9.260) 9.266 5.741 ( -1.403 -1.403 -4.890) 5.277 5.741 ( -1.403 -1.403 4.890) 5.277 5.753 ( -1.068 -1.068 -4.803) 5.035 5.753 ( -1.068 -1.068 4.803) 5.035 5.981 ( 0.372 0.372 -0.477) 0.710 5.981 ( 0.372 0.372 0.477) 0.710 5.993 ( 0.786 0.786 -0.473) 1.208 5.993 ( 0.786 0.786 0.473) 1.208 6.238 ( 0.159 0.159 -0.245) 0.332 6.238 ( 0.159 0.159 0.245) 0.332 6.248 ( 0.525 0.525 -0.341) 0.816 6.248 ( 0.525 0.525 0.341) 0.816 7.030 ( -0.809 -0.809 -16.265) 16.305 7.030 ( -0.809 -0.809 16.265) 16.305 7.109 ( -1.576 -1.576 -10.586) 10.818 7.109 ( -1.576 -1.576 10.586) 10.818 7.218 ( 2.953 2.953 -2.224) 4.732 7.218 ( 2.953 2.953 2.224) 4.732 7.505 ( 0.441 0.441 -3.168) 3.229 7.505 ( 0.441 0.441 3.168) 3.229 7.566 ( 2.916 2.916 -4.704) 6.255 7.566 ( 2.916 2.916 4.704) 6.255 7.643 ( -1.699 -1.699 -3.709) 4.419 7.643 ( -1.699 -1.699 3.709) 4.419 8.244 ( -1.698 -1.698 -9.087) 9.398 8.244 ( -1.698 -1.698 9.087) 9.398 8.400 ( -3.913 -3.913 -7.328) 9.183 8.400 ( -3.913 -3.913 7.328) 9.183 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.843 10.884 0.000) 11.249 0.925 ( 5.389 9.265 0.000) 10.719 0.966 ( 2.793 6.406 -0.000) 6.988 1.008 ( 2.313 3.502 -0.000) 4.197 1.144 ( 2.706 0.585 0.000) 2.769 1.170 ( 5.831 0.872 0.000) 5.896 1.333 ( 1.628 -0.236 0.000) 1.645 1.359 ( 6.637 2.273 0.000) 7.015 1.420 ( 3.141 0.954 -0.000) 3.283 1.455 ( 1.834 0.201 0.000) 1.845 1.515 ( -2.609 2.271 0.000) 3.459 1.528 ( 0.082 2.931 0.000) 2.932 1.586 ( 0.911 0.458 0.000) 1.020 1.604 ( 2.487 1.245 0.000) 2.781 1.837 ( -4.739 -0.127 0.000) 4.741 1.876 ( -3.330 0.882 0.000) 3.445 1.940 ( -0.762 -3.886 0.000) 3.960 1.967 ( -0.077 -3.222 -0.000) 3.223 2.014 ( -2.809 -0.765 0.000) 2.911 2.022 ( -1.798 0.042 0.000) 1.799 2.065 ( 0.480 -1.347 -0.000) 1.430 2.067 ( -0.248 -2.018 0.000) 2.034 2.186 ( -1.657 -0.482 0.000) 1.726 2.195 ( -0.561 0.316 -0.000) 0.644 2.260 ( 0.478 -1.705 -0.000) 1.771 2.260 ( 0.955 -0.998 0.000) 1.381 2.491 ( -2.785 -1.633 0.000) 3.228 2.505 ( -2.682 -1.975 0.000) 3.330 2.579 ( -0.768 -0.578 0.000) 0.961 2.605 ( 0.107 -0.949 0.000) 0.955 3.156 ( -4.964 -1.358 0.000) 5.146 3.213 ( -2.461 -0.540 0.000) 2.519 3.287 ( 1.356 0.662 -0.000) 1.509 3.295 ( 1.350 -1.402 0.000) 1.946 3.361 ( -2.342 -5.402 0.000) 5.888 3.387 ( -1.733 -6.854 0.000) 7.070 3.585 ( 0.574 3.123 -0.000) 3.176 3.621 ( 1.992 2.156 0.000) 2.935 3.699 ( -1.544 5.289 0.000) 5.510 3.772 ( -0.286 3.783 0.000) 3.794 3.875 ( 1.679 0.752 0.000) 1.839 3.897 ( 4.056 -0.084 -0.000) 4.057 3.956 ( -0.963 3.124 0.000) 3.269 3.987 ( 0.998 1.620 -0.000) 1.903 4.027 ( 1.728 6.210 0.000) 6.445 4.053 ( 3.717 0.533 -0.000) 3.754 4.059 ( 1.376 -1.281 -0.000) 1.880 4.123 ( 0.697 0.627 0.000) 0.938 4.134 ( -2.021 0.579 -0.000) 2.102 4.176 ( 1.062 2.276 0.000) 2.511 4.218 ( 4.189 0.120 0.000) 4.190 4.244 ( 3.563 0.536 0.000) 3.603 5.224 ( -0.729 0.130 0.000) 0.741 5.231 ( -0.122 0.081 -0.000) 0.146 5.241 ( -0.143 -0.232 -0.000) 0.273 5.248 ( -0.115 -0.267 0.000) 0.291 5.710 ( -1.211 -0.502 -0.000) 1.311 5.712 ( -1.052 -0.593 0.000) 1.208 5.728 ( -1.008 -0.036 -4.468) 4.580 5.728 ( -1.008 -0.035 4.468) 4.580 5.984 ( 0.058 -0.123 0.000) 0.136 5.995 ( 0.601 -0.004 0.000) 0.601 6.009 ( 0.627 0.268 0.000) 0.682 6.011 ( 0.740 0.419 -0.000) 0.851 6.236 ( -0.070 0.098 0.000) 0.120 6.246 ( 0.131 0.052 0.000) 0.141 6.255 ( 0.439 0.089 0.000) 0.448 6.266 ( 0.680 0.046 0.000) 0.682 7.010 ( -0.638 -0.701 0.000) 0.948 7.017 ( -0.186 -0.779 -0.000) 0.801 7.056 ( -2.272 -1.405 0.000) 2.671 7.078 ( -2.228 -2.281 -0.000) 3.189 7.233 ( 0.457 4.235 0.000) 4.259 7.296 ( 2.082 3.660 0.000) 4.211 7.470 ( -1.330 1.917 -0.000) 2.334 7.561 ( 1.500 1.129 0.000) 1.877 7.605 ( -0.404 -0.161 0.000) 0.434 7.612 ( 3.330 1.309 0.000) 3.578 7.639 ( 2.416 -0.582 0.000) 2.485 7.714 ( 5.274 1.453 0.000) 5.471 8.182 ( -3.740 -0.816 0.000) 3.828 8.189 ( -3.190 -0.723 -0.000) 3.271 8.316 ( -2.840 -4.475 -0.000) 5.300 8.320 ( -2.672 -4.464 0.000) 5.203 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.000 11.188 0.000) 11.188 0.986 ( 0.000 2.190 0.000) 2.190 1.011 ( 0.000 16.417 0.000) 16.417 1.029 ( 0.000 3.274 -0.000) 3.274 1.169 ( -0.000 -1.514 0.000) 1.514 1.222 ( -0.000 -2.046 0.000) 2.046 1.364 ( 0.000 0.020 0.000) 0.020 1.418 ( 0.000 3.039 0.000) 3.039 1.423 ( -0.000 0.999 -0.000) 0.999 1.472 ( -0.000 2.439 0.000) 2.439 1.513 ( -0.000 1.059 0.000) 1.059 1.539 ( 0.000 0.925 0.000) 0.925 1.616 ( -0.000 -0.353 0.000) 0.353 1.636 ( -0.000 0.758 0.000) 0.758 1.767 ( 0.000 0.141 0.000) 0.141 1.822 ( 0.000 1.843 0.000) 1.843 1.944 ( -0.000 -3.628 0.000) 3.628 1.968 ( 0.000 -3.301 -0.000) 3.301 1.968 ( 0.000 -1.356 0.000) 1.356 1.998 ( 0.000 0.565 -0.000) 0.565 2.063 ( 0.000 -2.575 0.000) 2.575 2.074 ( 0.000 -1.421 0.000) 1.421 2.170 ( 0.000 -0.704 0.000) 0.704 2.193 ( 0.000 0.521 0.000) 0.521 2.266 ( 0.000 -1.724 0.000) 1.724 2.273 ( 0.000 -0.647 0.000) 0.647 2.459 ( 0.000 -1.399 0.000) 1.399 2.472 ( 0.000 -1.486 0.000) 1.486 2.570 ( 0.000 -0.985 0.000) 0.985 2.606 ( 0.000 -0.922 0.000) 0.922 3.099 ( 0.000 -1.775 0.000) 1.775 3.184 ( 0.000 -0.175 0.000) 0.175 3.304 ( 0.000 1.634 -0.000) 1.634 3.322 ( -0.000 2.032 0.000) 2.032 3.326 ( 0.000 -9.005 0.000) 9.005 3.366 ( 0.000 -8.162 0.000) 8.162 3.594 ( 0.000 4.071 -0.000) 4.071 3.660 ( 0.000 2.227 0.000) 2.227 3.667 ( -0.000 6.410 0.000) 6.410 3.766 ( 0.000 4.282 0.000) 4.282 3.897 ( 0.000 0.736 0.000) 0.736 3.941 ( -0.000 2.643 0.000) 2.643 3.941 ( 0.000 2.693 -0.000) 2.693 4.006 ( 0.000 0.618 0.000) 0.618 4.051 ( 0.000 -1.846 -0.000) 1.846 4.064 ( -0.000 4.198 0.000) 4.198 4.093 ( 0.000 0.664 0.000) 0.664 4.107 ( 0.000 0.824 0.000) 0.824 4.125 ( 0.000 0.073 -0.000) 0.073 4.184 ( 0.000 2.962 0.000) 2.962 4.275 ( 0.000 -0.127 0.000) 0.127 4.286 ( 0.000 -0.148 0.000) 0.148 5.215 ( 0.000 0.172 0.000) 0.172 5.231 ( -0.000 0.439 0.000) 0.439 5.240 ( 0.000 -0.374 -0.000) 0.374 5.246 ( 0.000 -0.443 -0.000) 0.443 5.696 ( 0.000 -0.033 -0.000) 0.033 5.700 ( 0.000 -0.183 0.000) 0.183 5.717 ( 0.000 0.408 -4.339) 4.358 5.717 ( 0.000 0.412 4.339) 4.359 5.985 ( 0.000 -0.471 0.000) 0.471 6.002 ( 0.000 0.049 0.000) 0.049 6.017 ( 0.000 -0.068 0.000) 0.068 6.020 ( 0.000 0.282 0.000) 0.282 6.235 ( 0.000 -0.050 0.000) 0.050 6.247 ( 0.000 0.186 0.000) 0.186 6.261 ( 0.000 -0.305 0.000) 0.305 6.274 ( 0.000 -0.040 0.000) 0.040 7.006 ( 0.000 -0.785 0.000) 0.785 7.024 ( 0.000 -1.001 0.000) 1.001 7.026 ( -0.000 -1.289 -0.000) 1.289 7.039 ( -0.000 -1.110 -0.000) 1.110 7.240 ( 0.000 3.120 0.000) 3.120 7.315 ( 0.000 4.587 0.000) 4.587 7.455 ( -0.000 1.735 -0.000) 1.735 7.572 ( -0.000 4.070 0.000) 4.070 7.609 ( 0.000 -1.873 0.000) 1.873 7.660 ( 0.000 -0.512 0.000) 0.512 7.670 ( 0.000 -0.223 -0.000) 0.223 7.784 ( 0.000 2.310 0.000) 2.310 8.128 ( 0.000 -0.936 -0.000) 0.936 8.144 ( 0.000 -0.452 -0.000) 0.452 8.287 ( 0.000 -4.485 0.000) 4.485 8.292 ( 0.000 -4.385 0.000) 4.385 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 4.424 4.424 -1.302) 6.391 1.018 ( 4.424 4.424 1.302) 6.391 1.095 ( 3.080 3.080 -1.802) 4.714 1.095 ( 3.080 3.080 1.802) 4.714 1.225 ( 2.367 2.367 -0.043) 3.348 1.225 ( 2.367 2.367 0.043) 3.348 1.399 ( 4.885 4.885 -4.480) 8.234 1.399 ( 4.885 4.885 4.480) 8.234 1.449 ( -0.222 -0.222 -2.291) 2.312 1.449 ( -0.222 -0.222 2.291) 2.312 1.571 ( 0.756 0.756 -0.250) 1.098 1.571 ( 0.756 0.756 0.250) 1.098 1.591 ( 0.031 0.031 -1.569) 1.569 1.591 ( 0.031 0.031 1.569) 1.569 1.843 ( -1.580 -1.580 -20.076) 20.200 1.843 ( -1.580 -1.580 20.076) 20.200 1.891 ( -1.750 -1.750 -17.533) 17.706 1.891 ( -1.750 -1.750 17.533) 17.706 1.992 ( -2.448 -2.448 -0.919) 3.582 1.992 ( -2.448 -2.448 0.919) 3.582 2.034 ( -0.478 -0.478 -0.167) 0.697 2.034 ( -0.478 -0.478 0.167) 0.697 2.171 ( -1.046 -1.046 -0.518) 1.568 2.171 ( -1.046 -1.046 0.518) 1.568 2.259 ( 0.818 0.818 -0.308) 1.197 2.259 ( 0.818 0.818 0.308) 1.197 2.450 ( -2.087 -2.087 -0.163) 2.956 2.450 ( -2.087 -2.087 0.163) 2.956 2.578 ( -0.451 -0.451 -0.747) 0.982 2.578 ( -0.451 -0.451 0.747) 0.982 3.142 ( -2.654 -2.654 -3.021) 4.818 3.142 ( -2.654 -2.654 3.021) 4.818 3.227 ( -3.008 -3.008 -3.193) 5.319 3.227 ( -3.008 -3.008 3.193) 5.319 3.335 ( 0.527 0.527 -0.164) 0.763 3.335 ( 0.527 0.527 0.164) 0.763 3.673 ( 3.114 3.114 -5.267) 6.866 3.673 ( 3.114 3.114 5.267) 6.866 3.810 ( 1.678 1.678 -4.969) 5.507 3.810 ( 1.678 1.678 4.969) 5.507 3.909 ( 2.103 2.103 -8.972) 9.452 3.909 ( 2.103 2.103 8.972) 9.452 4.008 ( 0.001 0.001 -11.696) 11.696 4.008 ( 0.001 0.001 11.696) 11.696 4.051 ( 0.330 0.330 -7.277) 7.292 4.051 ( 0.330 0.330 7.277) 7.292 4.121 ( 1.013 1.013 -2.623) 2.988 4.121 ( 1.013 1.013 2.623) 2.988 4.196 ( 1.688 1.688 -1.922) 3.065 4.196 ( 1.688 1.688 1.922) 3.065 4.255 ( 1.671 1.671 -1.529) 2.815 4.255 ( 1.671 1.671 1.529) 2.815 5.226 ( -0.142 -0.142 -8.780) 8.783 5.226 ( -0.142 -0.142 8.780) 8.783 5.239 ( -0.296 -0.296 -8.834) 8.844 5.239 ( -0.296 -0.296 8.834) 8.844 5.703 ( -0.193 -0.193 -4.353) 4.361 5.703 ( -0.193 -0.193 4.353) 4.361 5.725 ( -0.152 -0.152 -4.354) 4.360 5.725 ( -0.152 -0.152 4.354) 4.360 5.987 ( -0.159 -0.159 -0.001) 0.225 5.987 ( -0.159 -0.159 0.001) 0.225 6.019 ( 0.367 0.367 -0.009) 0.518 6.019 ( 0.367 0.367 0.009) 0.518 6.240 ( -0.087 -0.087 -0.006) 0.123 6.240 ( -0.087 -0.087 0.006) 0.123 6.265 ( 0.197 0.197 -0.109) 0.299 6.265 ( 0.197 0.197 0.109) 0.299 6.999 ( -0.489 -0.489 -16.315) 16.330 6.999 ( -0.489 -0.489 16.315) 16.330 7.027 ( -1.654 -1.654 -16.317) 16.484 7.027 ( -1.654 -1.654 16.317) 16.484 7.328 ( 1.605 1.605 -1.256) 2.594 7.328 ( 1.605 1.605 1.256) 2.594 7.534 ( 0.843 0.843 -0.655) 1.360 7.534 ( 0.843 0.843 0.655) 1.360 7.622 ( 1.054 1.054 -1.042) 1.819 7.622 ( 1.054 1.054 1.042) 1.819 7.742 ( 3.679 3.679 -0.118) 5.205 7.742 ( 3.679 3.679 0.118) 5.205 8.161 ( -1.896 -1.896 -8.710) 9.114 8.161 ( -1.896 -1.896 8.710) 9.114 8.211 ( -4.043 -4.043 -7.846) 9.708 8.211 ( -4.043 -4.043 7.846) 9.708 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 4.569 0.000) 4.569 1.087 ( -0.000 6.712 0.000) 6.712 1.106 ( 0.000 3.244 0.000) 3.244 1.178 ( 0.000 -1.567 0.000) 1.567 1.184 ( 0.000 3.396 0.000) 3.396 1.294 ( 0.000 4.918 0.000) 4.918 1.384 ( -0.000 -3.740 0.000) 3.740 1.415 ( 0.000 7.485 -0.000) 7.485 1.467 ( -0.000 -3.844 0.000) 3.844 1.513 ( 0.000 5.394 0.000) 5.394 1.542 ( -0.000 -0.809 0.000) 0.809 1.572 ( -0.000 2.845 0.000) 2.845 1.611 ( -0.000 0.588 0.000) 0.588 1.629 ( 0.000 -1.276 0.000) 1.276 1.786 ( 0.000 1.574 0.000) 1.574 1.848 ( 0.000 0.396 0.000) 0.396 1.867 ( -0.000 -3.189 0.000) 3.189 1.888 ( 0.000 -3.278 -0.000) 3.278 1.930 ( 0.000 -2.013 0.000) 2.013 1.975 ( 0.000 -4.133 -0.000) 4.133 2.021 ( 0.000 0.254 0.000) 0.254 2.040 ( 0.000 -1.322 0.000) 1.322 2.153 ( 0.000 -0.506 0.000) 0.506 2.170 ( 0.000 -1.867 0.000) 1.867 2.265 ( 0.000 1.277 0.000) 1.277 2.276 ( 0.000 0.557 0.000) 0.557 2.424 ( 0.000 -1.547 0.000) 1.547 2.427 ( 0.000 -1.949 0.000) 1.949 2.566 ( 0.000 0.293 0.000) 0.293 2.580 ( 0.000 -0.954 0.000) 0.954 3.078 ( 0.000 -0.388 0.000) 0.388 3.149 ( 0.000 -6.464 -0.000) 6.464 3.167 ( -0.000 -1.009 0.000) 1.009 3.213 ( 0.000 -5.295 0.000) 5.295 3.339 ( 0.000 1.372 0.000) 1.372 3.347 ( 0.000 0.689 0.000) 0.689 3.704 ( 0.000 4.493 0.000) 4.493 3.719 ( 0.000 2.791 -0.000) 2.791 3.808 ( 0.000 5.127 0.000) 5.127 3.834 ( 0.000 2.113 -0.000) 2.113 3.925 ( 0.000 2.236 0.000) 2.236 3.989 ( 0.000 1.448 0.000) 1.448 3.991 ( -0.000 -0.325 0.000) 0.325 3.992 ( 0.000 1.735 -0.000) 1.735 4.018 ( 0.000 -1.030 -0.000) 1.030 4.076 ( 0.000 -2.504 0.000) 2.504 4.136 ( 0.000 1.562 0.000) 1.562 4.139 ( 0.000 1.314 0.000) 1.314 4.189 ( 0.000 4.383 0.000) 4.383 4.223 ( 0.000 0.654 0.000) 0.654 4.282 ( 0.000 0.138 0.000) 0.138 4.283 ( 0.000 0.789 0.000) 0.789 5.220 ( -0.000 0.210 0.000) 0.210 5.231 ( -0.000 -0.719 -0.000) 0.719 5.233 ( 0.000 -0.107 0.000) 0.107 5.234 ( 0.000 -0.214 -0.000) 0.214 5.700 ( 0.000 0.372 -0.000) 0.372 5.702 ( 0.000 0.260 0.000) 0.260 5.723 ( 0.000 0.299 -0.000) 0.299 5.724 ( 0.000 0.224 0.000) 0.224 5.979 ( 0.000 -0.076 0.000) 0.076 5.990 ( 0.000 -0.864 0.000) 0.864 6.021 ( 0.000 0.372 0.000) 0.372 6.025 ( 0.000 0.142 0.000) 0.142 6.236 ( 0.000 0.057 0.000) 0.057 6.241 ( 0.000 -0.412 0.000) 0.412 6.264 ( 0.000 0.329 0.000) 0.329 6.270 ( 0.000 -0.197 0.000) 0.197 6.996 ( 0.000 -0.164 0.000) 0.164 6.998 ( -0.000 -1.127 -16.799) 16.836 6.998 ( -0.000 -1.127 16.798) 16.836 7.010 ( 0.000 -1.254 -0.000) 1.254 7.320 ( 0.000 3.269 0.000) 3.269 7.367 ( 0.000 -0.057 0.000) 0.057 7.518 ( 0.000 3.151 -0.000) 3.151 7.572 ( 0.000 -1.319 0.000) 1.319 7.618 ( 0.000 2.563 0.000) 2.563 7.661 ( 0.000 -0.348 0.000) 0.348 7.758 ( 0.000 6.070 -0.000) 6.070 7.822 ( 0.000 1.310 0.000) 1.310 8.110 ( 0.000 -0.614 -0.000) 0.614 8.129 ( 0.000 -0.840 -0.000) 0.840 8.177 ( 0.000 -4.810 0.000) 4.810 8.177 ( 0.000 -5.473 0.000) 5.473 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.154 ( -0.000 -0.000 -4.711) 4.711 1.154 ( -0.000 -0.000 4.711) 4.711 1.319 ( -0.000 -0.000 -4.554) 4.554 1.319 ( -0.000 -0.000 4.554) 4.554 1.322 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 -3.615) 3.615 1.532 ( 0.000 0.000 3.615) 3.615 1.590 ( 0.000 0.000 -5.641) 5.641 1.590 ( 0.000 0.000 5.641) 5.641 1.624 ( 0.000 0.000 -0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 -20.798) 20.798 1.826 ( 0.000 0.000 20.798) 20.798 1.849 ( 0.000 0.000 -18.913) 18.913 1.849 ( 0.000 0.000 18.913) 18.913 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 -1.426) 1.426 3.075 ( 0.000 0.000 1.426) 1.426 3.154 ( 0.000 0.000 -1.940) 1.940 3.154 ( 0.000 0.000 1.940) 1.940 3.356 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 -7.582) 7.582 3.754 ( 0.000 0.000 7.582) 7.582 3.857 ( 0.000 0.000 -5.957) 5.957 3.857 ( 0.000 0.000 5.957) 5.957 3.990 ( 0.000 0.000 -17.900) 17.900 3.990 ( 0.000 0.000 17.900) 17.900 4.005 ( 0.000 0.000 -15.588) 15.588 4.005 ( 0.000 0.000 15.588) 15.588 4.013 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 -0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 -9.211) 9.211 5.222 ( 0.000 0.000 9.211) 9.211 5.231 ( 0.000 0.000 -8.954) 8.954 5.231 ( 0.000 0.000 8.954) 8.954 5.706 ( 0.000 0.000 -4.146) 4.146 5.706 ( 0.000 0.000 4.146) 4.146 5.727 ( 0.000 0.000 -4.140) 4.140 5.727 ( 0.000 0.000 4.140) 4.140 5.979 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.984 ( 0.000 0.000 -16.628) 16.628 6.984 ( 0.000 0.000 16.628) 16.628 6.995 ( 0.000 0.000 -16.167) 16.167 6.995 ( 0.000 0.000 16.167) 16.167 7.357 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 -0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 8.103 ( 0.000 0.000 -8.579) 8.579 8.103 ( 0.000 0.000 8.579) 8.579 8.117 ( 0.000 0.000 -8.370) 8.370 8.117 ( 0.000 0.000 8.370) 8.370 =================== 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 3/12096 10.0 83.438 83.438 98.013 0.000 0.000 0.000 3/12096 20.0 32.477 32.477 35.738 0.000 0.000 0.000 3/12096 30.0 17.573 17.573 22.440 0.000 0.000 0.000 3/12096 40.0 11.646 11.646 17.093 0.000 0.000 0.000 3/12096 50.0 8.637 8.637 14.010 0.000 0.000 0.000 3/12096 60.0 6.852 6.852 11.949 0.000 0.000 0.000 3/12096 70.0 5.679 5.679 10.459 0.000 0.000 0.000 3/12096 80.0 4.852 4.852 9.324 0.000 0.000 0.000 3/12096 90.0 4.239 4.239 8.425 0.000 0.000 0.000 3/12096 100.0 3.767 3.767 7.693 0.000 0.000 0.000 3/12096 110.0 3.391 3.391 7.083 0.000 0.000 0.000 3/12096 120.0 3.085 3.085 6.566 0.000 0.000 0.000 3/12096 130.0 2.832 2.832 6.120 0.000 0.000 0.000 3/12096 140.0 2.617 2.617 5.732 0.000 0.000 0.000 3/12096 150.0 2.434 2.434 5.390 0.000 0.000 0.000 3/12096 160.0 2.275 2.275 5.087 0.000 0.000 0.000 3/12096 170.0 2.136 2.136 4.817 0.000 0.000 0.000 3/12096 180.0 2.014 2.014 4.573 0.000 0.000 0.000 3/12096 190.0 1.905 1.905 4.354 0.000 0.000 0.000 3/12096 200.0 1.807 1.807 4.154 0.000 0.000 0.000 3/12096 210.0 1.719 1.719 3.971 0.000 0.000 0.000 3/12096 220.0 1.639 1.639 3.804 0.000 0.000 0.000 3/12096 230.0 1.567 1.567 3.650 0.000 0.000 0.000 3/12096 240.0 1.501 1.501 3.508 0.000 0.000 0.000 3/12096 250.0 1.440 1.440 3.377 0.000 0.000 0.000 3/12096 260.0 1.384 1.384 3.255 0.000 0.000 0.000 3/12096 270.0 1.332 1.332 3.142 0.000 0.000 0.000 3/12096 280.0 1.284 1.284 3.036 0.000 0.000 0.000 3/12096 290.0 1.239 1.239 2.937 0.000 0.000 0.000 3/12096 300.0 1.198 1.198 2.844 0.000 0.000 0.000 3/12096 310.0 1.159 1.159 2.757 0.000 0.000 0.000 3/12096 320.0 1.123 1.123 2.675 0.000 0.000 0.000 3/12096 330.0 1.088 1.088 2.598 0.000 0.000 0.000 3/12096 340.0 1.056 1.056 2.525 0.000 0.000 0.000 3/12096 350.0 1.026 1.026 2.456 0.000 0.000 0.000 3/12096 360.0 0.997 0.997 2.390 0.000 0.000 0.000 3/12096 370.0 0.970 0.970 2.328 0.000 0.000 0.000 3/12096 380.0 0.945 0.945 2.269 0.000 0.000 0.000 3/12096 390.0 0.921 0.921 2.213 0.000 0.000 0.000 3/12096 400.0 0.898 0.898 2.160 0.000 0.000 0.000 3/12096 410.0 0.876 0.876 2.109 0.000 0.000 0.000 3/12096 420.0 0.855 0.855 2.061 0.000 0.000 0.000 3/12096 430.0 0.835 0.835 2.015 0.000 0.000 0.000 3/12096 440.0 0.816 0.816 1.970 0.000 0.000 0.000 3/12096 450.0 0.798 0.798 1.928 0.000 0.000 0.000 3/12096 460.0 0.780 0.780 1.887 0.000 0.000 0.000 3/12096 470.0 0.764 0.764 1.848 0.000 0.000 0.000 3/12096 480.0 0.748 0.748 1.811 0.000 0.000 0.000 3/12096 490.0 0.733 0.733 1.775 0.000 0.000 0.000 3/12096 500.0 0.718 0.718 1.741 0.000 0.000 0.000 3/12096 510.0 0.704 0.704 1.707 0.000 0.000 0.000 3/12096 520.0 0.691 0.691 1.675 0.000 0.000 0.000 3/12096 530.0 0.678 0.678 1.645 0.000 0.000 0.000 3/12096 540.0 0.665 0.665 1.615 0.000 0.000 0.000 3/12096 550.0 0.653 0.653 1.586 0.000 0.000 0.000 3/12096 560.0 0.641 0.641 1.559 0.000 0.000 0.000 3/12096 570.0 0.630 0.630 1.532 0.000 0.000 0.000 3/12096 580.0 0.619 0.619 1.506 0.000 0.000 0.000 3/12096 590.0 0.609 0.609 1.481 0.000 0.000 0.000 3/12096 600.0 0.599 0.599 1.457 0.000 0.000 0.000 3/12096 610.0 0.589 0.589 1.434 0.000 0.000 0.000 3/12096 620.0 0.579 0.579 1.411 0.000 0.000 0.000 3/12096 630.0 0.570 0.570 1.389 0.000 0.000 0.000 3/12096 640.0 0.561 0.561 1.368 0.000 0.000 0.000 3/12096 650.0 0.553 0.553 1.348 0.000 0.000 0.000 3/12096 660.0 0.544 0.544 1.328 0.000 0.000 0.000 3/12096 670.0 0.536 0.536 1.308 0.000 0.000 0.000 3/12096 680.0 0.528 0.528 1.289 0.000 0.000 0.000 3/12096 690.0 0.521 0.521 1.271 0.000 0.000 0.000 3/12096 700.0 0.513 0.513 1.253 0.000 0.000 0.000 3/12096 710.0 0.506 0.506 1.236 0.000 0.000 0.000 3/12096 720.0 0.499 0.499 1.219 0.000 0.000 0.000 3/12096 730.0 0.492 0.492 1.203 0.000 0.000 0.000 3/12096 740.0 0.486 0.486 1.187 0.000 0.000 0.000 3/12096 750.0 0.479 0.479 1.171 0.000 0.000 0.000 3/12096 760.0 0.473 0.473 1.156 0.000 0.000 0.000 3/12096 770.0 0.467 0.467 1.141 0.000 0.000 0.000 3/12096 780.0 0.461 0.461 1.127 0.000 0.000 0.000 3/12096 790.0 0.455 0.455 1.113 0.000 0.000 0.000 3/12096 800.0 0.449 0.449 1.099 0.000 0.000 0.000 3/12096 810.0 0.444 0.444 1.086 0.000 0.000 0.000 3/12096 820.0 0.438 0.438 1.073 0.000 0.000 0.000 3/12096 830.0 0.433 0.433 1.060 0.000 0.000 0.000 3/12096 840.0 0.428 0.428 1.048 0.000 0.000 0.000 3/12096 850.0 0.423 0.423 1.035 0.000 0.000 0.000 3/12096 860.0 0.418 0.418 1.024 0.000 0.000 0.000 3/12096 870.0 0.413 0.413 1.012 0.000 0.000 0.000 3/12096 880.0 0.409 0.409 1.001 0.000 0.000 0.000 3/12096 890.0 0.404 0.404 0.990 0.000 0.000 0.000 3/12096 900.0 0.399 0.399 0.979 0.000 0.000 0.000 3/12096 910.0 0.395 0.395 0.968 0.000 0.000 0.000 3/12096 920.0 0.391 0.391 0.958 0.000 0.000 0.000 3/12096 930.0 0.387 0.387 0.948 0.000 0.000 0.000 3/12096 940.0 0.383 0.383 0.938 0.000 0.000 0.000 3/12096 950.0 0.378 0.378 0.928 0.000 0.000 0.000 3/12096 960.0 0.375 0.375 0.918 0.000 0.000 0.000 3/12096 970.0 0.371 0.371 0.909 0.000 0.000 0.000 3/12096 980.0 0.367 0.367 0.900 0.000 0.000 0.000 3/12096 990.0 0.363 0.363 0.891 0.000 0.000 0.000 3/12096 1000.0 0.360 0.360 0.882 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|