----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:40:04]------------------------- 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/nbm (125) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.104382970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.104382970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 2 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 3 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 4 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 *5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *7 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 8 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 *9 Sn 0.50000000000000 0.00000000000000 0.75472220833781 118.710 10 Sn 0.50000000000000 0.00000000000000 0.24527779166219 118.710 11 Sn 0.00000000000000 0.50000000000000 0.75472220833781 118.710 12 Sn 0.00000000000000 0.50000000000000 0.24527779166219 118.710 *13 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 14 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 *15 Se 0.33278789424319 0.83278789424319 0.62346801908207 78.960 *16 Se 0.18442423679624 0.68442423679624 0.85326208856392 78.960 17 Se 0.83278789424319 0.33278789424319 0.37653198091793 78.960 18 Se 0.33278789424319 0.16721210575681 0.37653198091793 78.960 19 Se 0.68442423679624 0.81557576320376 0.85326208856392 78.960 20 Se 0.68442423679624 0.18442423679624 0.14673791143608 78.960 21 Se 0.81557576320376 0.68442423679624 0.14673791143608 78.960 22 Se 0.31557576320376 0.81557576320376 0.14673791143608 78.960 23 Se 0.83278789424319 0.66721210575681 0.62346801908207 78.960 24 Se 0.81557576320376 0.31557576320376 0.85326208856392 78.960 25 Se 0.66721210575681 0.83278789424319 0.37653198091793 78.960 26 Se 0.66721210575681 0.16721210575681 0.62346801908207 78.960 27 Se 0.16721210575681 0.66721210575681 0.37653198091793 78.960 28 Se 0.18442423679624 0.31557576320376 0.14673791143608 78.960 29 Se 0.16721210575681 0.33278789424319 0.62346801908207 78.960 30 Se 0.31557576320376 0.18442423679624 0.85326208856392 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.104382970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.104382970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 > 2 3 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 > 4 *5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 *7 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 8 *9 Sn 0.50000000000000 0.00000000000000 0.75472220833781 118.710 > 9 10 Sn 0.50000000000000 0.00000000000000 0.24527779166219 118.710 > 10 11 Sn 0.00000000000000 0.50000000000000 0.75472220833781 118.710 > 11 12 Sn 0.00000000000000 0.50000000000000 0.24527779166219 118.710 > 12 *13 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 13 14 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 14 *15 Se 0.33278789424319 0.83278789424319 0.62346801908207 78.960 > 15 *16 Se 0.18442423679624 0.68442423679624 0.85326208856392 78.960 > 16 17 Se 0.83278789424319 0.33278789424319 0.37653198091793 78.960 > 17 18 Se 0.33278789424319 0.16721210575681 0.37653198091793 78.960 > 18 19 Se 0.68442423679624 0.81557576320376 0.85326208856392 78.960 > 19 20 Se 0.68442423679624 0.18442423679624 0.14673791143608 78.960 > 20 21 Se 0.81557576320376 0.68442423679624 0.14673791143608 78.960 > 21 22 Se 0.31557576320376 0.81557576320376 0.14673791143608 78.960 > 22 23 Se 0.83278789424319 0.66721210575681 0.62346801908207 78.960 > 23 24 Se 0.81557576320376 0.31557576320376 0.85326208856392 78.960 > 24 25 Se 0.66721210575681 0.83278789424319 0.37653198091793 78.960 > 25 26 Se 0.66721210575681 0.16721210575681 0.62346801908207 78.960 > 26 27 Se 0.16721210575681 0.66721210575681 0.37653198091793 78.960 > 27 28 Se 0.18442423679624 0.31557576320376 0.14673791143608 78.960 > 28 29 Se 0.16721210575681 0.33278789424319 0.62346801908207 78.960 > 29 30 Se 0.31557576320376 0.18442423679624 0.85326208856392 78.960 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.208765939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.208765939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.72412458849269 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.72412458849269 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.72412458849269 39.098 > 2 6 K 0.75000000000000 0.25000000000000 0.72412458849269 39.098 > 2 7 K 0.25000000000000 0.75000000000000 0.72412458849269 39.098 > 2 8 K 0.75000000000000 0.75000000000000 0.72412458849269 39.098 > 2 9 K 0.25000000000000 0.25000000000000 0.27587541150731 39.098 > 3 10 K 0.75000000000000 0.25000000000000 0.27587541150731 39.098 > 3 11 K 0.25000000000000 0.75000000000000 0.27587541150731 39.098 > 3 12 K 0.75000000000000 0.75000000000000 0.27587541150731 39.098 > 3 13 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 > 4 14 K 0.50000000000000 0.00000000000000 0.27587541150731 39.098 > 4 15 K 0.00000000000000 0.50000000000000 0.27587541150731 39.098 > 4 16 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 > 4 *17 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 5 18 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 5 19 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 5 20 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 5 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 6 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 6 24 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 6 *25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 7 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 7 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 7 29 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 8 30 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 8 31 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 8 32 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 8 *33 Sn 0.25000000000000 0.00000000000000 0.75472220833781 118.710 > 9 34 Sn 0.75000000000000 0.00000000000000 0.75472220833781 118.710 > 9 35 Sn 0.25000000000000 0.50000000000000 0.75472220833781 118.710 > 9 36 Sn 0.75000000000000 0.50000000000000 0.75472220833781 118.710 > 9 37 Sn 0.25000000000000 0.00000000000000 0.24527779166219 118.710 > 10 38 Sn 0.75000000000000 0.00000000000000 0.24527779166219 118.710 > 10 39 Sn 0.25000000000000 0.50000000000000 0.24527779166219 118.710 > 10 40 Sn 0.75000000000000 0.50000000000000 0.24527779166219 118.710 > 10 41 Sn 0.00000000000000 0.25000000000000 0.75472220833781 118.710 > 11 42 Sn 0.50000000000000 0.25000000000000 0.75472220833781 118.710 > 11 43 Sn 0.00000000000000 0.75000000000000 0.75472220833781 118.710 > 11 44 Sn 0.50000000000000 0.75000000000000 0.75472220833781 118.710 > 11 45 Sn 0.00000000000000 0.25000000000000 0.24527779166219 118.710 > 12 46 Sn 0.50000000000000 0.25000000000000 0.24527779166219 118.710 > 12 47 Sn 0.00000000000000 0.75000000000000 0.24527779166219 118.710 > 12 48 Sn 0.50000000000000 0.75000000000000 0.24527779166219 118.710 > 12 *49 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 13 50 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 13 51 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 13 52 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 13 53 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 14 54 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 14 55 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 14 56 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 14 *57 Se 0.16639394712160 0.41639394712160 0.62346801908207 78.960 > 15 58 Se 0.66639394712160 0.41639394712160 0.62346801908207 78.960 > 15 59 Se 0.16639394712160 0.91639394712160 0.62346801908207 78.960 > 15 60 Se 0.66639394712160 0.91639394712160 0.62346801908207 78.960 > 15 *61 Se 0.09221211839812 0.34221211839812 0.85326208856392 78.960 > 16 62 Se 0.59221211839812 0.34221211839812 0.85326208856392 78.960 > 16 63 Se 0.09221211839812 0.84221211839812 0.85326208856392 78.960 > 16 64 Se 0.59221211839812 0.84221211839812 0.85326208856392 78.960 > 16 65 Se 0.41639394712160 0.16639394712160 0.37653198091793 78.960 > 17 66 Se 0.91639394712160 0.16639394712160 0.37653198091793 78.960 > 17 67 Se 0.41639394712160 0.66639394712160 0.37653198091793 78.960 > 17 68 Se 0.91639394712160 0.66639394712160 0.37653198091793 78.960 > 17 69 Se 0.16639394712160 0.08360605287840 0.37653198091793 78.960 > 18 70 Se 0.66639394712160 0.08360605287840 0.37653198091793 78.960 > 18 71 Se 0.16639394712160 0.58360605287840 0.37653198091793 78.960 > 18 72 Se 0.66639394712160 0.58360605287840 0.37653198091793 78.960 > 18 73 Se 0.34221211839812 0.40778788160188 0.85326208856392 78.960 > 19 74 Se 0.84221211839812 0.40778788160188 0.85326208856392 78.960 > 19 75 Se 0.34221211839812 0.90778788160188 0.85326208856392 78.960 > 19 76 Se 0.84221211839812 0.90778788160188 0.85326208856392 78.960 > 19 77 Se 0.34221211839812 0.09221211839812 0.14673791143608 78.960 > 20 78 Se 0.84221211839812 0.09221211839812 0.14673791143608 78.960 > 20 79 Se 0.34221211839812 0.59221211839812 0.14673791143608 78.960 > 20 80 Se 0.84221211839812 0.59221211839812 0.14673791143608 78.960 > 20 81 Se 0.40778788160188 0.34221211839812 0.14673791143608 78.960 > 21 82 Se 0.90778788160188 0.34221211839812 0.14673791143608 78.960 > 21 83 Se 0.40778788160188 0.84221211839812 0.14673791143608 78.960 > 21 84 Se 0.90778788160188 0.84221211839812 0.14673791143608 78.960 > 21 85 Se 0.15778788160188 0.40778788160188 0.14673791143608 78.960 > 22 86 Se 0.65778788160188 0.40778788160188 0.14673791143608 78.960 > 22 87 Se 0.15778788160188 0.90778788160188 0.14673791143608 78.960 > 22 88 Se 0.65778788160188 0.90778788160188 0.14673791143608 78.960 > 22 89 Se 0.41639394712160 0.33360605287840 0.62346801908207 78.960 > 23 90 Se 0.91639394712160 0.33360605287840 0.62346801908207 78.960 > 23 91 Se 0.41639394712160 0.83360605287840 0.62346801908207 78.960 > 23 92 Se 0.91639394712160 0.83360605287840 0.62346801908207 78.960 > 23 93 Se 0.40778788160188 0.15778788160188 0.85326208856392 78.960 > 24 94 Se 0.90778788160188 0.15778788160188 0.85326208856392 78.960 > 24 95 Se 0.40778788160188 0.65778788160188 0.85326208856392 78.960 > 24 96 Se 0.90778788160188 0.65778788160188 0.85326208856392 78.960 > 24 97 Se 0.33360605287840 0.41639394712160 0.37653198091793 78.960 > 25 98 Se 0.83360605287840 0.41639394712160 0.37653198091793 78.960 > 25 99 Se 0.33360605287840 0.91639394712160 0.37653198091793 78.960 > 25 100 Se 0.83360605287840 0.91639394712160 0.37653198091793 78.960 > 25 101 Se 0.33360605287840 0.08360605287840 0.62346801908207 78.960 > 26 102 Se 0.83360605287840 0.08360605287840 0.62346801908207 78.960 > 26 103 Se 0.33360605287840 0.58360605287840 0.62346801908207 78.960 > 26 104 Se 0.83360605287840 0.58360605287840 0.62346801908207 78.960 > 26 105 Se 0.08360605287840 0.33360605287840 0.37653198091793 78.960 > 27 106 Se 0.58360605287840 0.33360605287840 0.37653198091793 78.960 > 27 107 Se 0.08360605287840 0.83360605287840 0.37653198091793 78.960 > 27 108 Se 0.58360605287840 0.83360605287840 0.37653198091793 78.960 > 27 109 Se 0.09221211839812 0.15778788160188 0.14673791143608 78.960 > 28 110 Se 0.59221211839812 0.15778788160188 0.14673791143608 78.960 > 28 111 Se 0.09221211839812 0.65778788160188 0.14673791143608 78.960 > 28 112 Se 0.59221211839812 0.65778788160188 0.14673791143608 78.960 > 28 113 Se 0.08360605287840 0.16639394712160 0.62346801908207 78.960 > 29 114 Se 0.58360605287840 0.16639394712160 0.62346801908207 78.960 > 29 115 Se 0.08360605287840 0.66639394712160 0.62346801908207 78.960 > 29 116 Se 0.58360605287840 0.66639394712160 0.62346801908207 78.960 > 29 117 Se 0.15778788160188 0.09221211839812 0.85326208856392 78.960 > 30 118 Se 0.65778788160188 0.09221211839812 0.85326208856392 78.960 > 30 119 Se 0.15778788160188 0.59221211839812 0.85326208856392 78.960 > 30 120 Se 0.65778788160188 0.59221211839812 0.85326208856392 78.960 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1040538 0.0000000 0.0000000 0.0000000 6.1040538 0.0000000 0.0000000 0.0000000 7.5774757 -------------------------- Born effective charges -------------------------- 1 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 2 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 3 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 4 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 5 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 6 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 7 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 8 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 9 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 10 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 11 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 12 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 13 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 14 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 15 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 16 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 17 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 18 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 19 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 20 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 21 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 22 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 23 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 24 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 25 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 26 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 27 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 28 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 29 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 30 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1136 Number of blocks in projector: 1136 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: 425 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1136, 1114), data: False |-- (187, 180), data: True |-- (240, 236), data: True |-- (284, 277), data: True |-- (425, 421), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.394 Solver_block: 200 / 240 - Time: 1.349 Solver_block: 240 / 240 - Time: 0.612 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.379 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1136 Number of blocks in projector: 1136 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: 425 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1136, 1114), data: False |-- (187, 180), data: True |-- (240, 236), data: True |-- (284, 277), data: True |-- (425, 421), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:40:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:40:19]------------------------- 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/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.104382970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.104382970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 2 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 3 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 4 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 8 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 9 Sn 0.50000000000000 0.00000000000000 0.75472220833781 118.710 10 Sn 0.50000000000000 0.00000000000000 0.24527779166219 118.710 11 Sn 0.00000000000000 0.50000000000000 0.75472220833781 118.710 12 Sn 0.00000000000000 0.50000000000000 0.24527779166219 118.710 13 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 14 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 15 Se 0.33278789424319 0.83278789424319 0.62346801908207 78.960 16 Se 0.18442423679624 0.68442423679624 0.85326208856392 78.960 17 Se 0.83278789424319 0.33278789424319 0.37653198091793 78.960 18 Se 0.33278789424319 0.16721210575681 0.37653198091793 78.960 19 Se 0.68442423679624 0.81557576320376 0.85326208856392 78.960 20 Se 0.68442423679624 0.18442423679624 0.14673791143608 78.960 21 Se 0.81557576320376 0.68442423679624 0.14673791143608 78.960 22 Se 0.31557576320376 0.81557576320376 0.14673791143608 78.960 23 Se 0.83278789424319 0.66721210575681 0.62346801908207 78.960 24 Se 0.81557576320376 0.31557576320376 0.85326208856392 78.960 25 Se 0.66721210575681 0.83278789424319 0.37653198091793 78.960 26 Se 0.66721210575681 0.16721210575681 0.62346801908207 78.960 27 Se 0.16721210575681 0.66721210575681 0.37653198091793 78.960 28 Se 0.18442423679624 0.31557576320376 0.14673791143608 78.960 29 Se 0.16721210575681 0.33278789424319 0.62346801908207 78.960 30 Se 0.31557576320376 0.18442423679624 0.85326208856392 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.208765939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.208765939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.72412458849269 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.72412458849269 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.72412458849269 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.72412458849269 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.72412458849269 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.72412458849269 39.098 > 5 9 K 0.25000000000000 0.25000000000000 0.27587541150731 39.098 > 9 10 K 0.75000000000000 0.25000000000000 0.27587541150731 39.098 > 9 11 K 0.25000000000000 0.75000000000000 0.27587541150731 39.098 > 9 12 K 0.75000000000000 0.75000000000000 0.27587541150731 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.27587541150731 39.098 > 13 15 K 0.00000000000000 0.50000000000000 0.27587541150731 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 > 13 17 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 17 18 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 17 19 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 17 20 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 21 25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 25 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 25 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 29 30 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 29 31 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 29 32 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 29 33 Sn 0.25000000000000 0.00000000000000 0.75472220833781 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.75472220833781 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.75472220833781 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.75472220833781 118.710 > 33 37 Sn 0.25000000000000 0.00000000000000 0.24527779166219 118.710 > 37 38 Sn 0.75000000000000 0.00000000000000 0.24527779166219 118.710 > 37 39 Sn 0.25000000000000 0.50000000000000 0.24527779166219 118.710 > 37 40 Sn 0.75000000000000 0.50000000000000 0.24527779166219 118.710 > 37 41 Sn 0.00000000000000 0.25000000000000 0.75472220833781 118.710 > 41 42 Sn 0.50000000000000 0.25000000000000 0.75472220833781 118.710 > 41 43 Sn 0.00000000000000 0.75000000000000 0.75472220833781 118.710 > 41 44 Sn 0.50000000000000 0.75000000000000 0.75472220833781 118.710 > 41 45 Sn 0.00000000000000 0.25000000000000 0.24527779166219 118.710 > 45 46 Sn 0.50000000000000 0.25000000000000 0.24527779166219 118.710 > 45 47 Sn 0.00000000000000 0.75000000000000 0.24527779166219 118.710 > 45 48 Sn 0.50000000000000 0.75000000000000 0.24527779166219 118.710 > 45 49 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 49 50 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 49 51 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 49 52 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 49 53 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 53 54 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 53 55 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 53 56 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 53 57 Se 0.16639394712160 0.41639394712160 0.62346801908207 78.960 > 57 58 Se 0.66639394712160 0.41639394712160 0.62346801908207 78.960 > 57 59 Se 0.16639394712160 0.91639394712160 0.62346801908207 78.960 > 57 60 Se 0.66639394712160 0.91639394712160 0.62346801908207 78.960 > 57 61 Se 0.09221211839812 0.34221211839812 0.85326208856392 78.960 > 61 62 Se 0.59221211839812 0.34221211839812 0.85326208856392 78.960 > 61 63 Se 0.09221211839812 0.84221211839812 0.85326208856392 78.960 > 61 64 Se 0.59221211839812 0.84221211839812 0.85326208856392 78.960 > 61 65 Se 0.41639394712160 0.16639394712160 0.37653198091793 78.960 > 65 66 Se 0.91639394712160 0.16639394712160 0.37653198091793 78.960 > 65 67 Se 0.41639394712160 0.66639394712160 0.37653198091793 78.960 > 65 68 Se 0.91639394712160 0.66639394712160 0.37653198091793 78.960 > 65 69 Se 0.16639394712160 0.08360605287840 0.37653198091793 78.960 > 69 70 Se 0.66639394712160 0.08360605287840 0.37653198091793 78.960 > 69 71 Se 0.16639394712160 0.58360605287840 0.37653198091793 78.960 > 69 72 Se 0.66639394712160 0.58360605287840 0.37653198091793 78.960 > 69 73 Se 0.34221211839812 0.40778788160188 0.85326208856392 78.960 > 73 74 Se 0.84221211839812 0.40778788160188 0.85326208856392 78.960 > 73 75 Se 0.34221211839812 0.90778788160188 0.85326208856392 78.960 > 73 76 Se 0.84221211839812 0.90778788160188 0.85326208856392 78.960 > 73 77 Se 0.34221211839812 0.09221211839812 0.14673791143608 78.960 > 77 78 Se 0.84221211839812 0.09221211839812 0.14673791143608 78.960 > 77 79 Se 0.34221211839812 0.59221211839812 0.14673791143608 78.960 > 77 80 Se 0.84221211839812 0.59221211839812 0.14673791143608 78.960 > 77 81 Se 0.40778788160188 0.34221211839812 0.14673791143608 78.960 > 81 82 Se 0.90778788160188 0.34221211839812 0.14673791143608 78.960 > 81 83 Se 0.40778788160188 0.84221211839812 0.14673791143608 78.960 > 81 84 Se 0.90778788160188 0.84221211839812 0.14673791143608 78.960 > 81 85 Se 0.15778788160188 0.40778788160188 0.14673791143608 78.960 > 85 86 Se 0.65778788160188 0.40778788160188 0.14673791143608 78.960 > 85 87 Se 0.15778788160188 0.90778788160188 0.14673791143608 78.960 > 85 88 Se 0.65778788160188 0.90778788160188 0.14673791143608 78.960 > 85 89 Se 0.41639394712160 0.33360605287840 0.62346801908207 78.960 > 89 90 Se 0.91639394712160 0.33360605287840 0.62346801908207 78.960 > 89 91 Se 0.41639394712160 0.83360605287840 0.62346801908207 78.960 > 89 92 Se 0.91639394712160 0.83360605287840 0.62346801908207 78.960 > 89 93 Se 0.40778788160188 0.15778788160188 0.85326208856392 78.960 > 93 94 Se 0.90778788160188 0.15778788160188 0.85326208856392 78.960 > 93 95 Se 0.40778788160188 0.65778788160188 0.85326208856392 78.960 > 93 96 Se 0.90778788160188 0.65778788160188 0.85326208856392 78.960 > 93 97 Se 0.33360605287840 0.41639394712160 0.37653198091793 78.960 > 97 98 Se 0.83360605287840 0.41639394712160 0.37653198091793 78.960 > 97 99 Se 0.33360605287840 0.91639394712160 0.37653198091793 78.960 > 97 100 Se 0.83360605287840 0.91639394712160 0.37653198091793 78.960 > 97 101 Se 0.33360605287840 0.08360605287840 0.62346801908207 78.960 > 101 102 Se 0.83360605287840 0.08360605287840 0.62346801908207 78.960 > 101 103 Se 0.33360605287840 0.58360605287840 0.62346801908207 78.960 > 101 104 Se 0.83360605287840 0.58360605287840 0.62346801908207 78.960 > 101 105 Se 0.08360605287840 0.33360605287840 0.37653198091793 78.960 > 105 106 Se 0.58360605287840 0.33360605287840 0.37653198091793 78.960 > 105 107 Se 0.08360605287840 0.83360605287840 0.37653198091793 78.960 > 105 108 Se 0.58360605287840 0.83360605287840 0.37653198091793 78.960 > 105 109 Se 0.09221211839812 0.15778788160188 0.14673791143608 78.960 > 109 110 Se 0.59221211839812 0.15778788160188 0.14673791143608 78.960 > 109 111 Se 0.09221211839812 0.65778788160188 0.14673791143608 78.960 > 109 112 Se 0.59221211839812 0.65778788160188 0.14673791143608 78.960 > 109 113 Se 0.08360605287840 0.16639394712160 0.62346801908207 78.960 > 113 114 Se 0.58360605287840 0.16639394712160 0.62346801908207 78.960 > 113 115 Se 0.08360605287840 0.66639394712160 0.62346801908207 78.960 > 113 116 Se 0.58360605287840 0.66639394712160 0.62346801908207 78.960 > 113 117 Se 0.15778788160188 0.09221211839812 0.85326208856392 78.960 > 117 118 Se 0.65778788160188 0.09221211839812 0.85326208856392 78.960 > 117 119 Se 0.15778788160188 0.59221211839812 0.85326208856392 78.960 > 117 120 Se 0.65778788160188 0.59221211839812 0.85326208856392 78.960 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1040538 0.0000000 0.0000000 0.0000000 6.1040538 0.0000000 0.0000000 0.0000000 7.5774757 -------------------------- Born effective charges -------------------------- 1 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 2 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 3 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 4 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 5 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 6 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 7 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 8 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 9 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 10 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 11 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 12 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 13 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 14 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 15 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 16 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 17 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 18 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 19 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 20 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 21 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 22 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 23 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 24 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 25 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 26 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 27 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 28 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 29 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 30 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 61, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 20:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:40:37]------------------------- 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/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.104382970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.104382970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 2 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 3 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 4 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 8 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 9 Sn 0.50000000000000 0.00000000000000 0.75472220833781 118.710 10 Sn 0.50000000000000 0.00000000000000 0.24527779166219 118.710 11 Sn 0.00000000000000 0.50000000000000 0.75472220833781 118.710 12 Sn 0.00000000000000 0.50000000000000 0.24527779166219 118.710 13 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 14 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 15 Se 0.33278789424319 0.83278789424319 0.62346801908207 78.960 16 Se 0.18442423679624 0.68442423679624 0.85326208856392 78.960 17 Se 0.83278789424319 0.33278789424319 0.37653198091793 78.960 18 Se 0.33278789424319 0.16721210575681 0.37653198091793 78.960 19 Se 0.68442423679624 0.81557576320376 0.85326208856392 78.960 20 Se 0.68442423679624 0.18442423679624 0.14673791143608 78.960 21 Se 0.81557576320376 0.68442423679624 0.14673791143608 78.960 22 Se 0.31557576320376 0.81557576320376 0.14673791143608 78.960 23 Se 0.83278789424319 0.66721210575681 0.62346801908207 78.960 24 Se 0.81557576320376 0.31557576320376 0.85326208856392 78.960 25 Se 0.66721210575681 0.83278789424319 0.37653198091793 78.960 26 Se 0.66721210575681 0.16721210575681 0.62346801908207 78.960 27 Se 0.16721210575681 0.66721210575681 0.37653198091793 78.960 28 Se 0.18442423679624 0.31557576320376 0.14673791143608 78.960 29 Se 0.16721210575681 0.33278789424319 0.62346801908207 78.960 30 Se 0.31557576320376 0.18442423679624 0.85326208856392 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.208765939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.208765939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.698456739999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.72412458849269 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.72412458849269 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.72412458849269 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.72412458849269 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.72412458849269 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.72412458849269 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.72412458849269 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.72412458849269 39.098 > 5 9 K 0.25000000000000 0.25000000000000 0.27587541150731 39.098 > 9 10 K 0.75000000000000 0.25000000000000 0.27587541150731 39.098 > 9 11 K 0.25000000000000 0.75000000000000 0.27587541150731 39.098 > 9 12 K 0.75000000000000 0.75000000000000 0.27587541150731 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.27587541150731 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.27587541150731 39.098 > 13 15 K 0.00000000000000 0.50000000000000 0.27587541150731 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.27587541150731 39.098 > 13 17 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 17 18 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 17 19 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 17 20 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 21 25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 25 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 25 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 29 30 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 29 31 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 29 32 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 29 33 Sn 0.25000000000000 0.00000000000000 0.75472220833781 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.75472220833781 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.75472220833781 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.75472220833781 118.710 > 33 37 Sn 0.25000000000000 0.00000000000000 0.24527779166219 118.710 > 37 38 Sn 0.75000000000000 0.00000000000000 0.24527779166219 118.710 > 37 39 Sn 0.25000000000000 0.50000000000000 0.24527779166219 118.710 > 37 40 Sn 0.75000000000000 0.50000000000000 0.24527779166219 118.710 > 37 41 Sn 0.00000000000000 0.25000000000000 0.75472220833781 118.710 > 41 42 Sn 0.50000000000000 0.25000000000000 0.75472220833781 118.710 > 41 43 Sn 0.00000000000000 0.75000000000000 0.75472220833781 118.710 > 41 44 Sn 0.50000000000000 0.75000000000000 0.75472220833781 118.710 > 41 45 Sn 0.00000000000000 0.25000000000000 0.24527779166219 118.710 > 45 46 Sn 0.50000000000000 0.25000000000000 0.24527779166219 118.710 > 45 47 Sn 0.00000000000000 0.75000000000000 0.24527779166219 118.710 > 45 48 Sn 0.50000000000000 0.75000000000000 0.24527779166219 118.710 > 45 49 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 49 50 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 49 51 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 49 52 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 49 53 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 53 54 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 53 55 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 53 56 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 53 57 Se 0.16639394712160 0.41639394712160 0.62346801908207 78.960 > 57 58 Se 0.66639394712160 0.41639394712160 0.62346801908207 78.960 > 57 59 Se 0.16639394712160 0.91639394712160 0.62346801908207 78.960 > 57 60 Se 0.66639394712160 0.91639394712160 0.62346801908207 78.960 > 57 61 Se 0.09221211839812 0.34221211839812 0.85326208856392 78.960 > 61 62 Se 0.59221211839812 0.34221211839812 0.85326208856392 78.960 > 61 63 Se 0.09221211839812 0.84221211839812 0.85326208856392 78.960 > 61 64 Se 0.59221211839812 0.84221211839812 0.85326208856392 78.960 > 61 65 Se 0.41639394712160 0.16639394712160 0.37653198091793 78.960 > 65 66 Se 0.91639394712160 0.16639394712160 0.37653198091793 78.960 > 65 67 Se 0.41639394712160 0.66639394712160 0.37653198091793 78.960 > 65 68 Se 0.91639394712160 0.66639394712160 0.37653198091793 78.960 > 65 69 Se 0.16639394712160 0.08360605287840 0.37653198091793 78.960 > 69 70 Se 0.66639394712160 0.08360605287840 0.37653198091793 78.960 > 69 71 Se 0.16639394712160 0.58360605287840 0.37653198091793 78.960 > 69 72 Se 0.66639394712160 0.58360605287840 0.37653198091793 78.960 > 69 73 Se 0.34221211839812 0.40778788160188 0.85326208856392 78.960 > 73 74 Se 0.84221211839812 0.40778788160188 0.85326208856392 78.960 > 73 75 Se 0.34221211839812 0.90778788160188 0.85326208856392 78.960 > 73 76 Se 0.84221211839812 0.90778788160188 0.85326208856392 78.960 > 73 77 Se 0.34221211839812 0.09221211839812 0.14673791143608 78.960 > 77 78 Se 0.84221211839812 0.09221211839812 0.14673791143608 78.960 > 77 79 Se 0.34221211839812 0.59221211839812 0.14673791143608 78.960 > 77 80 Se 0.84221211839812 0.59221211839812 0.14673791143608 78.960 > 77 81 Se 0.40778788160188 0.34221211839812 0.14673791143608 78.960 > 81 82 Se 0.90778788160188 0.34221211839812 0.14673791143608 78.960 > 81 83 Se 0.40778788160188 0.84221211839812 0.14673791143608 78.960 > 81 84 Se 0.90778788160188 0.84221211839812 0.14673791143608 78.960 > 81 85 Se 0.15778788160188 0.40778788160188 0.14673791143608 78.960 > 85 86 Se 0.65778788160188 0.40778788160188 0.14673791143608 78.960 > 85 87 Se 0.15778788160188 0.90778788160188 0.14673791143608 78.960 > 85 88 Se 0.65778788160188 0.90778788160188 0.14673791143608 78.960 > 85 89 Se 0.41639394712160 0.33360605287840 0.62346801908207 78.960 > 89 90 Se 0.91639394712160 0.33360605287840 0.62346801908207 78.960 > 89 91 Se 0.41639394712160 0.83360605287840 0.62346801908207 78.960 > 89 92 Se 0.91639394712160 0.83360605287840 0.62346801908207 78.960 > 89 93 Se 0.40778788160188 0.15778788160188 0.85326208856392 78.960 > 93 94 Se 0.90778788160188 0.15778788160188 0.85326208856392 78.960 > 93 95 Se 0.40778788160188 0.65778788160188 0.85326208856392 78.960 > 93 96 Se 0.90778788160188 0.65778788160188 0.85326208856392 78.960 > 93 97 Se 0.33360605287840 0.41639394712160 0.37653198091793 78.960 > 97 98 Se 0.83360605287840 0.41639394712160 0.37653198091793 78.960 > 97 99 Se 0.33360605287840 0.91639394712160 0.37653198091793 78.960 > 97 100 Se 0.83360605287840 0.91639394712160 0.37653198091793 78.960 > 97 101 Se 0.33360605287840 0.08360605287840 0.62346801908207 78.960 > 101 102 Se 0.83360605287840 0.08360605287840 0.62346801908207 78.960 > 101 103 Se 0.33360605287840 0.58360605287840 0.62346801908207 78.960 > 101 104 Se 0.83360605287840 0.58360605287840 0.62346801908207 78.960 > 101 105 Se 0.08360605287840 0.33360605287840 0.37653198091793 78.960 > 105 106 Se 0.58360605287840 0.33360605287840 0.37653198091793 78.960 > 105 107 Se 0.08360605287840 0.83360605287840 0.37653198091793 78.960 > 105 108 Se 0.58360605287840 0.83360605287840 0.37653198091793 78.960 > 105 109 Se 0.09221211839812 0.15778788160188 0.14673791143608 78.960 > 109 110 Se 0.59221211839812 0.15778788160188 0.14673791143608 78.960 > 109 111 Se 0.09221211839812 0.65778788160188 0.14673791143608 78.960 > 109 112 Se 0.59221211839812 0.65778788160188 0.14673791143608 78.960 > 109 113 Se 0.08360605287840 0.16639394712160 0.62346801908207 78.960 > 113 114 Se 0.58360605287840 0.16639394712160 0.62346801908207 78.960 > 113 115 Se 0.08360605287840 0.66639394712160 0.62346801908207 78.960 > 113 116 Se 0.58360605287840 0.66639394712160 0.62346801908207 78.960 > 113 117 Se 0.15778788160188 0.09221211839812 0.85326208856392 78.960 > 117 118 Se 0.65778788160188 0.09221211839812 0.85326208856392 78.960 > 117 119 Se 0.15778788160188 0.59221211839812 0.85326208856392 78.960 > 117 120 Se 0.65778788160188 0.59221211839812 0.85326208856392 78.960 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1040538 0.0000000 0.0000000 0.0000000 6.1040538 0.0000000 0.0000000 0.0000000 7.5774757 -------------------------- Born effective charges -------------------------- 1 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 2 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 3 K 1.3936626 -0.1169028 0.0000000 0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 4 K 1.3936626 0.1169028 0.0000000 -0.1169028 1.3936626 0.0000000 -0.0000000 -0.0000000 0.6309206 5 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 6 K 1.2852479 -0.0000000 0.0000000 -0.0000000 1.2852479 0.0000000 -0.0000000 -0.0000000 2.1573214 7 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 8 Na 0.9343467 -0.0000000 0.0000000 -0.0000000 0.9343467 0.0000000 -0.0000000 -0.0000000 2.1957444 9 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 10 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 11 Sn 2.8053189 0.2980881 0.0000000 0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 12 Sn 2.8053189 -0.2980881 0.0000000 -0.2980881 2.8053189 0.0000000 -0.0000000 -0.0000000 2.5879945 13 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 14 Sn 1.8804462 -0.0000000 0.0000000 -0.0000000 1.8804462 0.0000000 -0.0000000 -0.0000000 3.0137568 15 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 16 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 17 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 18 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 19 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 20 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 21 Se -1.8865594 0.4094746 -0.0350581 0.4094746 -1.8865594 0.0350581 -0.2225483 0.2225483 -2.1150499 22 Se -1.8865594 -0.4094746 -0.0350581 -0.4094746 -1.8865594 -0.0350581 -0.2225483 -0.2225483 -2.1150499 23 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 24 Se -1.8865594 -0.4094746 0.0350581 -0.4094746 -1.8865594 0.0350581 0.2225483 0.2225483 -2.1150499 25 Se -1.2379415 0.0518743 -0.4527746 0.0518743 -1.2379415 0.4527746 -0.2930908 0.2930908 -1.3361133 26 Se -1.2379415 -0.0518743 0.4527746 -0.0518743 -1.2379415 0.4527746 0.2930908 0.2930908 -1.3361133 27 Se -1.2379415 -0.0518743 -0.4527746 -0.0518743 -1.2379415 -0.4527746 -0.2930908 -0.2930908 -1.3361133 28 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 29 Se -1.2379415 0.0518743 0.4527746 0.0518743 -1.2379415 -0.4527746 0.2930908 -0.2930908 -1.3361133 30 Se -1.8865594 0.4094746 0.0350581 0.4094746 -1.8865594 -0.0350581 0.2225483 -0.2225483 -2.1150499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.43, Number of G-points: 303, Lambda: 0.12 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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 0.685 ( -0.000 0.000 0.000) 0.000 0.685 ( -0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 -0.000) 0.000 1.133 ( -0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.344 ( -0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 -0.000) 0.000 1.388 ( 0.000 -0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.804 ( -0.000 0.000 0.000) 0.000 1.804 ( -0.000 0.000 0.000) 0.000 1.846 ( -0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 -0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 2.012 ( -0.000 0.000 0.000) 0.000 2.161 ( -0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.213 ( 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 2.220 ( -0.000 0.000 0.000) 0.000 2.253 ( 0.000 -0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.416 ( -0.000 0.000 -0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 -0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( -0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.686 ( -0.000 0.000 0.000) 0.000 2.734 ( 0.000 -0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 -0.000 -0.000) 0.000 2.874 ( -0.000 0.000 0.000) 0.000 2.909 ( 0.000 -0.000 -0.000) 0.000 2.909 ( 0.000 0.000 -0.000) 0.000 3.243 ( -0.000 0.000 0.000) 0.000 3.258 ( -0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 -0.000) 0.000 3.475 ( -0.000 0.000 -0.000) 0.000 3.677 ( -0.000 0.000 -0.000) 0.000 3.707 ( -0.000 0.000 -0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.735 ( -0.000 0.000 0.000) 0.000 3.735 ( -0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 -0.000) 0.000 4.132 ( -0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 -0.000) 0.000 4.315 ( 0.000 -0.000 0.000) 0.000 4.315 ( -0.000 0.000 0.000) 0.000 4.390 ( -0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.074 ( -0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 -0.000) 0.000 5.320 ( -0.000 0.000 -0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 -0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 -0.000 -0.000) 0.000 5.754 ( 0.000 0.000 0.000) 0.000 5.850 ( 0.000 0.000 0.000) 0.000 5.868 ( -0.000 0.000 -0.000) 0.000 6.695 ( 0.000 0.000 0.000) 0.000 6.845 ( -0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 -0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 -0.000 0.000) 0.000 7.082 ( 0.000 0.000 -0.000) 0.000 7.145 ( 0.000 -0.000 -0.000) 0.000 7.312 ( 0.000 -0.000 0.000) 0.000 7.312 ( 0.000 -0.000 -0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.601 ( -0.000 0.000 -0.000) 0.000 7.732 ( 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.221 ( 11.645 0.000 0.000) 11.645 0.275 ( 12.793 0.000 0.000) 12.793 0.534 ( 24.071 0.000 0.000) 24.071 0.753 ( 5.841 0.000 0.000) 5.841 0.828 ( 11.812 0.000 0.000) 11.812 0.975 ( -3.242 0.000 0.000) 3.242 1.049 ( 3.563 0.000 0.000) 3.563 1.087 ( -4.957 0.000 0.000) 4.957 1.160 ( 0.454 0.000 0.000) 0.454 1.192 ( 4.279 0.000 0.000) 4.279 1.330 ( -2.977 0.000 0.000) 2.977 1.343 ( -0.327 0.000 0.000) 0.327 1.378 ( -1.037 0.000 0.000) 1.037 1.414 ( 5.038 0.000 0.000) 5.038 1.427 ( 3.194 0.000 0.000) 3.194 1.784 ( -1.938 0.000 0.000) 1.938 1.826 ( 1.866 0.000 0.000) 1.866 1.858 ( 1.136 0.000 0.000) 1.136 1.869 ( 1.692 0.000 0.000) 1.692 1.882 ( 0.797 0.000 0.000) 0.797 1.994 ( -1.618 0.000 0.000) 1.618 2.122 ( -2.881 0.000 0.000) 2.881 2.124 ( -2.871 0.000 0.000) 2.871 2.176 ( -0.296 0.000 0.000) 0.296 2.213 ( 0.343 0.000 0.000) 0.343 2.216 ( -0.125 0.000 0.000) 0.125 2.250 ( 0.142 0.000 0.000) 0.142 2.267 ( 0.886 0.000 0.000) 0.886 2.282 ( 1.849 0.000 0.000) 1.849 2.288 ( 3.481 0.000 0.000) 3.481 2.431 ( 1.789 0.000 0.000) 1.789 2.436 ( -6.965 0.000 0.000) 6.965 2.560 ( -3.709 0.000 0.000) 3.709 2.564 ( -3.318 0.000 0.000) 3.318 2.601 ( -1.697 0.000 0.000) 1.697 2.609 ( -2.430 0.000 0.000) 2.430 2.669 ( -1.002 0.000 0.000) 1.002 2.683 ( 0.889 0.000 0.000) 0.889 2.753 ( 1.762 0.000 0.000) 1.762 2.778 ( 2.467 0.000 0.000) 2.467 2.788 ( -3.117 0.000 0.000) 3.117 2.877 ( -0.028 0.000 0.000) 0.028 2.892 ( 1.415 0.000 0.000) 1.415 2.910 ( -0.034 0.000 0.000) 0.034 3.071 ( 2.930 0.000 0.000) 2.930 3.237 ( 0.530 0.000 0.000) 0.530 3.254 ( -0.006 0.000 0.000) 0.006 3.351 ( -3.265 0.000 0.000) 3.265 3.463 ( -0.925 0.000 0.000) 0.925 3.660 ( -0.307 0.000 0.000) 0.307 3.665 ( -4.283 0.000 0.000) 4.283 3.740 ( 0.167 0.000 0.000) 0.167 3.763 ( 3.141 0.000 0.000) 3.141 3.782 ( 5.580 0.000 0.000) 5.580 3.812 ( 6.425 0.000 0.000) 6.425 3.968 ( -0.470 0.000 0.000) 0.470 4.109 ( -2.191 0.000 0.000) 2.191 4.127 ( -1.733 0.000 0.000) 1.733 4.146 ( 0.932 0.000 0.000) 0.932 4.228 ( -1.289 0.000 0.000) 1.289 4.323 ( 0.739 0.000 0.000) 0.739 4.377 ( -1.102 0.000 0.000) 1.102 4.386 ( -0.376 0.000 0.000) 0.376 4.540 ( -3.418 0.000 0.000) 3.418 5.044 ( 0.456 0.000 0.000) 0.456 5.073 ( -0.069 0.000 0.000) 0.069 5.199 ( 0.128 0.000 0.000) 0.128 5.308 ( -1.133 0.000 0.000) 1.133 5.397 ( -0.162 0.000 0.000) 0.162 5.412 ( -0.818 0.000 0.000) 0.818 5.425 ( 0.372 0.000 0.000) 0.372 5.474 ( -0.361 0.000 0.000) 0.361 5.740 ( 0.132 0.000 0.000) 0.132 5.753 ( -0.097 0.000 0.000) 0.097 5.847 ( -0.181 0.000 0.000) 0.181 5.865 ( -0.242 0.000 0.000) 0.242 6.698 ( 0.426 0.000 0.000) 0.426 6.854 ( 0.850 0.000 0.000) 0.850 6.942 ( -4.544 0.000 0.000) 4.544 6.950 ( 1.869 0.000 0.000) 1.869 7.029 ( -1.299 0.000 0.000) 1.299 7.085 ( 0.270 0.000 0.000) 0.270 7.101 ( 0.851 0.000 0.000) 0.851 7.128 ( -1.302 0.000 0.000) 1.302 7.318 ( 0.539 0.000 0.000) 0.539 7.458 ( -1.983 0.000 0.000) 1.983 7.487 ( 0.683 0.000 0.000) 0.683 7.531 ( 0.112 0.000 0.000) 0.112 7.604 ( 0.326 0.000 0.000) 0.326 7.718 ( -1.363 0.000 0.000) 1.363 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.469 ( 12.172 0.000 0.000) 12.172 0.518 ( 10.692 0.000 0.000) 10.692 0.876 ( -6.072 0.000 0.000) 6.072 0.891 ( 6.976 0.000 0.000) 6.976 0.928 ( 12.297 0.000 0.000) 12.297 0.938 ( -9.135 0.000 0.000) 9.135 1.088 ( 11.754 0.000 0.000) 11.754 1.128 ( 3.245 0.000 0.000) 3.245 1.200 ( 3.223 0.000 0.000) 3.223 1.240 ( -4.576 0.000 0.000) 4.576 1.332 ( 8.776 0.000 0.000) 8.776 1.332 ( -0.825 0.000 0.000) 0.825 1.346 ( -2.062 0.000 0.000) 2.062 1.493 ( 2.680 0.000 0.000) 2.680 1.527 ( 5.246 0.000 0.000) 5.246 1.719 ( -4.357 0.000 0.000) 4.357 1.859 ( 1.364 0.000 0.000) 1.364 1.891 ( 1.908 0.000 0.000) 1.908 1.896 ( 0.192 0.000 0.000) 0.192 1.943 ( 4.764 0.000 0.000) 4.764 1.957 ( -1.663 0.000 0.000) 1.663 2.062 ( -2.856 0.000 0.000) 2.856 2.082 ( -0.900 0.000 0.000) 0.900 2.150 ( -2.745 0.000 0.000) 2.745 2.209 ( -1.048 0.000 0.000) 1.048 2.227 ( 0.794 0.000 0.000) 0.794 2.236 ( -0.550 0.000 0.000) 0.550 2.274 ( 0.816 0.000 0.000) 0.816 2.280 ( -3.094 0.000 0.000) 3.094 2.336 ( 1.353 0.000 0.000) 1.353 2.367 ( -0.107 0.000 0.000) 0.107 2.459 ( -5.459 0.000 0.000) 5.459 2.501 ( 3.842 0.000 0.000) 3.842 2.509 ( -1.099 0.000 0.000) 1.099 2.517 ( -2.967 0.000 0.000) 2.967 2.607 ( 0.479 0.000 0.000) 0.479 2.661 ( -2.741 0.000 0.000) 2.741 2.662 ( 0.524 0.000 0.000) 0.524 2.708 ( -4.227 0.000 0.000) 4.227 2.781 ( -2.760 0.000 0.000) 2.760 2.801 ( 2.839 0.000 0.000) 2.839 2.867 ( 0.208 0.000 0.000) 0.208 2.900 ( -0.834 0.000 0.000) 0.834 2.905 ( -0.512 0.000 0.000) 0.512 3.139 ( 3.458 0.000 0.000) 3.458 3.265 ( -0.930 0.000 0.000) 0.930 3.297 ( 4.700 0.000 0.000) 4.700 3.301 ( 0.970 0.000 0.000) 0.970 3.440 ( -1.513 0.000 0.000) 1.513 3.546 ( -6.997 0.000 0.000) 6.997 3.665 ( 0.714 0.000 0.000) 0.714 3.727 ( -1.463 0.000 0.000) 1.463 3.848 ( 4.816 0.000 0.000) 4.816 3.913 ( 6.554 0.000 0.000) 6.554 3.962 ( 7.607 0.000 0.000) 7.607 3.969 ( 0.774 0.000 0.000) 0.774 4.045 ( -3.975 0.000 0.000) 3.975 4.081 ( -2.335 0.000 0.000) 2.335 4.145 ( -1.606 0.000 0.000) 1.606 4.188 ( -2.758 0.000 0.000) 2.758 4.343 ( 1.021 0.000 0.000) 1.021 4.356 ( -0.555 0.000 0.000) 0.555 4.376 ( -0.586 0.000 0.000) 0.586 4.450 ( -4.769 0.000 0.000) 4.769 5.055 ( 0.501 0.000 0.000) 0.501 5.070 ( -0.228 0.000 0.000) 0.228 5.208 ( 0.897 0.000 0.000) 0.897 5.276 ( -1.858 0.000 0.000) 1.858 5.392 ( -0.317 0.000 0.000) 0.317 5.394 ( -0.721 0.000 0.000) 0.721 5.435 ( 0.633 0.000 0.000) 0.633 5.463 ( -0.620 0.000 0.000) 0.620 5.743 ( 0.186 0.000 0.000) 0.186 5.750 ( -0.152 0.000 0.000) 0.152 5.845 ( 0.029 0.000 0.000) 0.029 5.858 ( -0.427 0.000 0.000) 0.427 6.716 ( 1.435 0.000 0.000) 1.435 6.843 ( -4.647 0.000 0.000) 4.647 6.881 ( 1.743 0.000 0.000) 1.743 6.984 ( -2.829 0.000 0.000) 2.829 7.001 ( 2.950 0.000 0.000) 2.950 7.092 ( 0.358 0.000 0.000) 0.358 7.101 ( -0.988 0.000 0.000) 0.988 7.107 ( -0.597 0.000 0.000) 0.597 7.334 ( 1.064 0.000 0.000) 1.064 7.408 ( -2.523 0.000 0.000) 2.523 7.505 ( 0.928 0.000 0.000) 0.928 7.531 ( -0.196 0.000 0.000) 0.196 7.616 ( 0.925 0.000 0.000) 0.925 7.682 ( -1.978 0.000 0.000) 1.978 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.686 ( -1.714 0.000 0.000) 1.714 0.686 ( 1.714 0.000 0.000) 1.714 0.753 ( -1.166 0.000 0.000) 1.166 0.753 ( 1.166 0.000 0.000) 1.166 1.011 ( -3.204 0.000 0.000) 3.204 1.011 ( 3.204 0.000 0.000) 3.204 1.169 ( -1.551 0.000 0.000) 1.551 1.169 ( 1.551 0.000 0.000) 1.551 1.253 ( -1.787 0.000 0.000) 1.787 1.253 ( 1.787 0.000 0.000) 1.787 1.303 ( -0.122 0.000 0.000) 0.122 1.303 ( 0.122 0.000 0.000) 0.122 1.495 ( -4.104 0.000 0.000) 4.104 1.495 ( 4.104 0.000 0.000) 4.104 1.623 ( -4.498 0.000 0.000) 4.498 1.623 ( 4.498 0.000 0.000) 4.498 1.885 ( -1.067 0.000 0.000) 1.067 1.885 ( 1.067 0.000 0.000) 1.067 1.927 ( -1.481 0.000 0.000) 1.481 1.927 ( 1.481 0.000 0.000) 1.481 2.018 ( -1.948 0.000 0.000) 1.948 2.018 ( 1.948 0.000 0.000) 1.948 2.092 ( -1.974 0.000 0.000) 1.974 2.092 ( 1.974 0.000 0.000) 1.974 2.200 ( -1.912 0.000 0.000) 1.912 2.200 ( 1.912 0.000 0.000) 1.912 2.236 ( -0.010 0.000 0.000) 0.010 2.236 ( 0.010 0.000 0.000) 0.010 2.327 ( -3.449 0.000 0.000) 3.449 2.327 ( 3.449 0.000 0.000) 3.449 2.374 ( -0.707 0.000 0.000) 0.707 2.374 ( 0.707 0.000 0.000) 0.707 2.498 ( -0.199 0.000 0.000) 0.199 2.498 ( 0.199 0.000 0.000) 0.199 2.588 ( -4.039 0.000 0.000) 4.039 2.588 ( 4.039 0.000 0.000) 4.039 2.634 ( -2.494 0.000 0.000) 2.494 2.634 ( 2.494 0.000 0.000) 2.494 2.702 ( -3.495 0.000 0.000) 3.495 2.702 ( 3.495 0.000 0.000) 3.495 2.861 ( -2.702 0.000 0.000) 2.702 2.861 ( 2.702 0.000 0.000) 2.702 2.887 ( -1.164 0.000 0.000) 1.164 2.887 ( 1.164 0.000 0.000) 1.164 3.208 ( -3.246 0.000 0.000) 3.246 3.208 ( 3.246 0.000 0.000) 3.246 3.389 ( -3.626 0.000 0.000) 3.626 3.389 ( 3.626 0.000 0.000) 3.626 3.398 ( -6.724 0.000 0.000) 6.724 3.398 ( 6.724 0.000 0.000) 6.724 3.690 ( -1.740 0.000 0.000) 1.740 3.690 ( 1.740 0.000 0.000) 1.740 3.951 ( -4.975 0.000 0.000) 4.975 3.951 ( 4.975 0.000 0.000) 4.975 3.993 ( -0.493 0.000 0.000) 0.493 3.993 ( 0.493 0.000 0.000) 0.493 4.080 ( -3.607 0.000 0.000) 3.607 4.080 ( 3.607 0.000 0.000) 3.607 4.104 ( -5.661 0.000 0.000) 5.661 4.104 ( 5.661 0.000 0.000) 5.661 4.362 ( -0.800 0.000 0.000) 0.800 4.362 ( 0.800 0.000 0.000) 0.800 4.371 ( -2.352 0.000 0.000) 2.352 4.371 ( 2.352 0.000 0.000) 2.352 5.064 ( -0.382 0.000 0.000) 0.382 5.064 ( 0.382 0.000 0.000) 0.382 5.237 ( -1.804 0.000 0.000) 1.804 5.237 ( 1.804 0.000 0.000) 1.804 5.387 ( -0.041 0.000 0.000) 0.041 5.387 ( 0.041 0.000 0.000) 0.041 5.449 ( -0.714 0.000 0.000) 0.714 5.449 ( 0.714 0.000 0.000) 0.714 5.747 ( -0.179 0.000 0.000) 0.179 5.747 ( 0.179 0.000 0.000) 0.179 5.849 ( -0.370 0.000 0.000) 0.370 5.849 ( 0.370 0.000 0.000) 0.370 6.762 ( -3.083 0.000 0.000) 3.083 6.762 ( 3.083 0.000 0.000) 3.083 6.926 ( -2.631 0.000 0.000) 2.631 6.926 ( 2.631 0.000 0.000) 2.631 7.062 ( -2.654 0.000 0.000) 2.654 7.062 ( 2.654 0.000 0.000) 2.654 7.099 ( -0.319 0.000 0.000) 0.319 7.099 ( 0.319 0.000 0.000) 0.319 7.363 ( -1.798 0.000 0.000) 1.798 7.363 ( 1.798 0.000 0.000) 1.798 7.522 ( -0.672 0.000 0.000) 0.672 7.522 ( 0.672 0.000 0.000) 0.672 7.643 ( -1.667 0.000 0.000) 1.667 7.643 ( 1.667 0.000 0.000) 1.667 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.330 ( 9.093 9.093 0.000) 12.860 0.390 ( 9.697 9.697 0.000) 13.714 0.705 ( 13.153 13.153 0.000) 18.600 0.811 ( 5.283 5.283 0.000) 7.472 0.921 ( 7.680 7.680 0.000) 10.861 0.993 ( -0.221 -0.221 0.000) 0.313 1.057 ( 2.484 2.484 0.000) 3.512 1.089 ( -2.613 -2.613 0.000) 3.695 1.122 ( 0.123 0.123 0.000) 0.174 1.219 ( 1.282 1.282 0.000) 1.813 1.337 ( 0.506 0.506 0.000) 0.715 1.345 ( 0.286 0.286 0.000) 0.405 1.358 ( -1.190 -1.190 0.000) 1.683 1.449 ( 3.606 3.606 0.000) 5.100 1.475 ( 3.510 3.510 0.000) 4.964 1.786 ( -1.328 -1.328 0.000) 1.879 1.818 ( 0.396 0.396 0.000) 0.560 1.842 ( -0.080 -0.080 0.000) 0.114 1.868 ( 0.326 0.326 0.000) 0.461 1.911 ( 1.399 1.399 0.000) 1.978 1.980 ( -1.433 -1.433 0.000) 2.026 2.058 ( -3.013 -3.013 0.000) 4.262 2.158 ( -1.154 -1.154 0.000) 1.632 2.171 ( -0.247 -0.247 0.000) 0.349 2.202 ( -0.513 -0.513 0.000) 0.726 2.224 ( 1.272 1.272 0.000) 1.798 2.228 ( 0.144 0.144 0.000) 0.204 2.263 ( -2.606 -2.606 0.000) 3.685 2.291 ( 1.489 1.489 0.000) 2.105 2.327 ( 1.971 1.971 0.000) 2.788 2.414 ( -0.420 -0.420 0.000) 0.593 2.442 ( 1.378 1.378 0.000) 1.948 2.497 ( -3.087 -3.087 0.000) 4.366 2.569 ( -3.450 -3.450 0.000) 4.879 2.594 ( -0.264 -0.264 0.000) 0.373 2.600 ( -3.965 -3.965 0.000) 5.607 2.608 ( 0.372 0.372 0.000) 0.526 2.695 ( 0.389 0.389 0.000) 0.551 2.719 ( -0.829 -0.829 0.000) 1.173 2.790 ( -1.356 -1.356 0.000) 1.918 2.843 ( 2.452 2.452 0.000) 3.467 2.858 ( -1.395 -1.395 0.000) 1.973 2.890 ( -0.417 -0.417 0.000) 0.590 2.896 ( -0.164 -0.164 0.000) 0.231 3.126 ( 3.757 3.757 0.000) 5.313 3.217 ( -0.625 -0.625 0.000) 0.884 3.276 ( 1.763 1.763 0.000) 2.494 3.336 ( -1.012 -1.012 0.000) 1.431 3.478 ( 0.961 0.961 0.000) 1.360 3.618 ( -3.922 -3.922 0.000) 5.546 3.637 ( -1.064 -1.064 0.000) 1.504 3.751 ( 0.194 0.194 0.000) 0.274 3.819 ( 2.705 2.705 0.000) 3.825 3.835 ( 4.822 4.822 0.000) 6.819 3.858 ( 4.538 4.538 0.000) 6.417 3.962 ( -0.425 -0.425 0.000) 0.601 4.123 ( -0.673 -0.673 0.000) 0.952 4.125 ( -0.307 -0.307 0.000) 0.434 4.132 ( -0.522 -0.522 0.000) 0.738 4.213 ( -1.505 -1.505 0.000) 2.129 4.310 ( -0.318 -0.318 0.000) 0.450 4.367 ( -1.081 -1.081 0.000) 1.529 4.375 ( -0.805 -0.805 0.000) 1.139 4.497 ( -3.372 -3.372 0.000) 4.769 5.049 ( 0.388 0.388 0.000) 0.549 5.074 ( 0.060 0.060 0.000) 0.085 5.202 ( 0.294 0.294 0.000) 0.416 5.297 ( -0.987 -0.987 0.000) 1.396 5.387 ( -0.530 -0.530 0.000) 0.750 5.407 ( -0.622 -0.622 0.000) 0.880 5.417 ( -0.383 -0.383 0.000) 0.542 5.462 ( -0.891 -0.891 0.000) 1.259 5.741 ( 0.138 0.138 0.000) 0.195 5.753 ( -0.040 -0.040 0.000) 0.056 5.847 ( 0.043 0.043 0.000) 0.060 5.867 ( 0.021 0.021 0.000) 0.029 6.708 ( 0.696 0.696 0.000) 0.984 6.861 ( 0.575 0.575 0.000) 0.813 6.906 ( -2.925 -2.925 0.000) 4.136 6.943 ( 0.530 0.530 0.000) 0.750 7.025 ( -1.090 -1.090 0.000) 1.541 7.089 ( 0.270 0.270 0.000) 0.382 7.103 ( -0.101 -0.101 0.000) 0.143 7.119 ( -0.618 -0.618 0.000) 0.873 7.312 ( -0.063 -0.063 0.000) 0.090 7.437 ( -2.019 -2.019 0.000) 2.855 7.488 ( 0.327 0.327 0.000) 0.463 7.536 ( 0.070 0.070 0.000) 0.099 7.607 ( 0.335 0.335 0.000) 0.474 7.705 ( -1.124 -1.124 0.000) 1.590 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.545 ( 11.068 6.736 0.000) 12.957 0.605 ( 10.131 7.855 0.000) 12.819 0.924 ( -1.185 3.978 0.000) 4.150 0.941 ( 2.463 4.826 0.000) 5.418 0.943 ( 2.805 1.716 0.000) 3.288 0.981 ( -1.412 3.373 0.000) 3.657 1.083 ( 5.235 -0.872 0.000) 5.307 1.153 ( -0.229 -1.712 0.000) 1.727 1.161 ( 6.912 3.286 0.000) 7.653 1.249 ( 3.326 -4.044 0.000) 5.236 1.329 ( -0.393 4.420 0.000) 4.437 1.346 ( 0.372 -0.191 0.000) 0.418 1.393 ( 3.657 3.336 0.000) 4.950 1.523 ( -0.008 2.969 0.000) 2.969 1.543 ( 4.675 1.310 0.000) 4.855 1.715 ( -4.445 -0.637 0.000) 4.491 1.849 ( 1.451 -3.130 0.000) 3.450 1.856 ( 1.056 -1.741 0.000) 2.036 1.891 ( 1.570 -2.063 0.000) 2.593 1.932 ( 0.397 1.668 0.000) 1.714 1.956 ( 0.219 -0.662 0.000) 0.697 2.004 ( -1.794 -3.384 0.000) 3.831 2.099 ( -3.475 -1.950 0.000) 3.985 2.145 ( -5.206 -1.628 0.000) 5.454 2.190 ( 0.718 -2.041 0.000) 2.163 2.205 ( -0.060 -1.032 0.000) 1.034 2.224 ( -0.373 2.115 0.000) 2.148 2.272 ( 1.220 1.001 0.000) 1.578 2.310 ( 0.005 2.143 0.000) 2.143 2.355 ( 1.192 0.341 0.000) 1.240 2.422 ( -0.215 3.759 0.000) 3.765 2.435 ( -3.263 -1.455 0.000) 3.572 2.493 ( 2.314 0.395 0.000) 2.348 2.496 ( -1.858 -1.819 0.000) 2.600 2.528 ( -0.400 -0.357 0.000) 0.536 2.601 ( 0.920 -0.478 0.000) 1.037 2.626 ( 0.685 0.486 0.000) 0.840 2.666 ( -2.649 0.370 0.000) 2.675 2.731 ( 0.495 -2.903 0.000) 2.945 2.746 ( -2.299 0.262 0.000) 2.314 2.815 ( -1.212 0.023 0.000) 1.212 2.864 ( -0.521 -0.464 0.000) 0.698 2.870 ( -1.175 -3.130 0.000) 3.343 2.884 ( -1.552 -0.138 0.000) 1.558 3.202 ( 3.394 4.650 0.000) 5.757 3.238 ( 2.709 -1.463 0.000) 3.079 3.314 ( -0.537 1.990 0.000) 2.061 3.343 ( 4.109 2.816 0.000) 4.981 3.471 ( -2.571 2.276 0.000) 3.434 3.510 ( -5.436 -2.638 0.000) 6.043 3.652 ( 2.065 -1.552 0.000) 2.583 3.735 ( -1.576 0.160 0.000) 1.584 3.866 ( 2.370 1.452 0.000) 2.779 3.948 ( 5.584 2.966 0.000) 6.323 3.955 ( -0.498 -1.407 0.000) 1.492 3.975 ( 6.060 1.523 0.000) 6.248 4.070 ( -2.669 2.108 0.000) 3.401 4.098 ( -2.267 1.324 0.000) 2.626 4.134 ( -0.566 -0.911 0.000) 1.072 4.173 ( -2.325 -1.398 0.000) 2.713 4.318 ( 0.796 -1.950 0.000) 2.107 4.342 ( -0.852 -1.283 0.000) 1.540 4.357 ( -0.933 -1.653 0.000) 1.898 4.418 ( -4.034 -2.795 0.000) 4.908 5.058 ( 0.511 0.347 0.000) 0.617 5.074 ( -0.139 0.295 0.000) 0.326 5.213 ( 0.797 0.392 0.000) 0.889 5.270 ( -1.595 -0.590 0.000) 1.701 5.379 ( -0.257 -1.024 0.000) 1.056 5.388 ( -0.899 -0.505 0.000) 1.031 5.416 ( 0.191 -1.668 0.000) 1.679 5.442 ( -0.975 -1.781 0.000) 2.031 5.745 ( 0.190 0.159 0.000) 0.248 5.751 ( -0.101 0.075 0.000) 0.126 5.850 ( 0.249 0.466 0.000) 0.529 5.864 ( -0.268 0.472 0.000) 0.543 6.727 ( 1.339 0.967 0.000) 1.652 6.830 ( -3.425 -1.111 0.000) 3.601 6.889 ( 1.403 0.688 0.000) 1.562 6.967 ( 0.026 -0.968 0.000) 0.968 6.995 ( -0.076 -0.898 0.000) 0.901 7.085 ( -1.420 -1.069 0.000) 1.777 7.096 ( 0.196 -0.019 0.000) 0.197 7.109 ( -0.373 0.064 0.000) 0.378 7.319 ( 0.768 -1.029 0.000) 1.284 7.386 ( -2.516 -1.933 0.000) 3.173 7.500 ( 0.764 -0.282 0.000) 0.815 7.531 ( -0.492 -0.185 0.000) 0.526 7.619 ( 0.827 0.255 0.000) 0.865 7.675 ( -1.676 -0.591 0.000) 1.777 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.750 ( -2.623 5.673 0.000) 6.250 0.750 ( 2.623 5.673 0.000) 6.250 0.816 ( -0.527 5.873 0.000) 5.897 0.816 ( 0.527 5.873 0.000) 5.897 1.036 ( -2.331 2.437 0.000) 3.372 1.036 ( 2.331 2.437 0.000) 3.372 1.121 ( -0.072 -2.827 0.000) 2.828 1.121 ( 0.072 -2.827 0.000) 2.828 1.285 ( -3.334 0.633 0.000) 3.394 1.285 ( 3.334 0.633 0.000) 3.394 1.348 ( -0.378 4.437 0.000) 4.453 1.348 ( 0.378 4.437 0.000) 4.453 1.470 ( -1.917 -1.207 0.000) 2.265 1.470 ( 1.917 -1.207 0.000) 2.265 1.630 ( -3.463 0.215 0.000) 3.469 1.630 ( 3.463 0.215 0.000) 3.469 1.862 ( -0.007 -3.533 0.000) 3.533 1.862 ( 0.007 -3.533 0.000) 3.533 1.919 ( -0.293 -0.215 0.000) 0.363 1.919 ( 0.293 -0.215 0.000) 0.363 1.998 ( -0.654 -0.939 0.000) 1.144 1.998 ( 0.654 -0.939 0.000) 1.144 2.051 ( -0.469 -4.755 0.000) 4.778 2.051 ( 0.469 -4.755 0.000) 4.778 2.208 ( -0.001 -1.322 0.000) 1.322 2.208 ( 0.001 -1.322 0.000) 1.322 2.236 ( -2.137 3.730 0.000) 4.299 2.236 ( 2.137 3.730 0.000) 4.299 2.344 ( -1.162 0.630 0.000) 1.322 2.344 ( 1.162 0.630 0.000) 1.322 2.405 ( -0.103 1.723 0.000) 1.726 2.405 ( 0.103 1.723 0.000) 1.726 2.494 ( -0.044 0.025 0.000) 0.051 2.494 ( 0.044 0.025 0.000) 0.051 2.594 ( -3.218 0.185 0.000) 3.223 2.594 ( 3.218 0.185 0.000) 3.223 2.627 ( -0.120 0.906 0.000) 0.914 2.627 ( 0.120 0.906 0.000) 0.914 2.720 ( -0.274 0.014 0.000) 0.274 2.720 ( 0.274 0.014 0.000) 0.274 2.836 ( -1.917 -1.317 0.000) 2.326 2.836 ( 1.917 -1.317 0.000) 2.326 2.856 ( -0.009 -2.460 0.000) 2.460 2.856 ( 0.009 -2.460 0.000) 2.460 3.259 ( -0.513 4.137 0.000) 4.169 3.259 ( 0.513 4.137 0.000) 4.169 3.359 ( -5.421 -2.372 0.000) 5.917 3.359 ( 5.421 -2.372 0.000) 5.917 3.432 ( -1.257 2.777 0.000) 3.049 3.432 ( 1.257 2.777 0.000) 3.049 3.697 ( -1.212 0.040 0.000) 1.213 3.697 ( 1.212 0.040 0.000) 1.213 3.922 ( -1.507 -2.172 0.000) 2.644 3.922 ( 1.507 -2.172 0.000) 2.644 4.034 ( -1.665 2.672 0.000) 3.149 4.034 ( 1.665 2.672 0.000) 3.149 4.065 ( -0.635 -0.163 0.000) 0.656 4.065 ( 0.635 -0.163 0.000) 0.656 4.120 ( -1.313 0.943 0.000) 1.616 4.120 ( 1.313 0.943 0.000) 1.616 4.336 ( -0.787 -2.161 0.000) 2.299 4.336 ( 0.787 -2.161 0.000) 2.299 4.352 ( -1.642 -1.860 0.000) 2.481 4.352 ( 1.642 -1.860 0.000) 2.481 5.068 ( -0.177 0.381 0.000) 0.420 5.068 ( 0.177 0.381 0.000) 0.420 5.237 ( -1.442 -0.012 0.000) 1.442 5.237 ( 1.442 -0.012 0.000) 1.442 5.377 ( -0.023 -0.855 0.000) 0.855 5.377 ( 0.023 -0.855 0.000) 0.855 5.425 ( -0.597 -2.146 0.000) 2.228 5.425 ( 0.597 -2.146 0.000) 2.228 5.748 ( -0.011 0.152 0.000) 0.153 5.748 ( 0.011 0.152 0.000) 0.153 5.857 ( -0.026 0.659 0.000) 0.660 5.857 ( 0.026 0.659 0.000) 0.660 6.767 ( -0.546 0.407 0.000) 0.682 6.767 ( 0.546 0.407 0.000) 0.682 6.927 ( -0.598 0.154 0.000) 0.617 6.927 ( 0.598 0.154 0.000) 0.617 7.040 ( -2.032 -1.832 0.000) 2.736 7.040 ( 2.032 -1.832 0.000) 2.736 7.102 ( -0.226 0.154 0.000) 0.274 7.102 ( 0.226 0.154 0.000) 0.274 7.343 ( -1.525 -1.599 0.000) 2.210 7.343 ( 1.525 -1.599 0.000) 2.210 7.517 ( -0.788 -0.460 0.000) 0.912 7.517 ( 0.788 -0.460 0.000) 0.912 7.642 ( -1.047 -0.066 0.000) 1.049 7.642 ( 1.047 -0.066 0.000) 1.049 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.712 ( 8.734 8.734 0.000) 12.352 0.800 ( 9.806 9.806 0.000) 13.868 0.968 ( -0.835 -0.835 0.000) 1.181 1.017 ( 3.533 3.533 0.000) 4.996 1.040 ( 2.359 2.359 0.000) 3.336 1.042 ( 1.900 1.900 0.000) 2.687 1.063 ( 0.516 0.516 0.000) 0.730 1.162 ( -1.466 -1.466 0.000) 2.073 1.181 ( 3.059 3.059 0.000) 4.326 1.242 ( 3.960 3.960 0.000) 5.600 1.361 ( 2.865 2.865 0.000) 4.052 1.393 ( 2.025 2.025 0.000) 2.864 1.470 ( 2.993 2.993 0.000) 4.233 1.578 ( 2.119 2.119 0.000) 2.996 1.585 ( 0.860 0.860 0.000) 1.216 1.684 ( -2.959 -2.959 0.000) 4.185 1.716 ( -5.672 -5.672 0.000) 8.021 1.808 ( -3.421 -3.421 0.000) 4.839 1.897 ( 0.365 0.365 0.000) 0.516 1.930 ( -3.569 -3.569 0.000) 5.047 1.932 ( -0.847 -0.847 0.000) 1.198 1.962 ( 0.949 0.949 0.000) 1.343 2.016 ( -3.987 -3.987 0.000) 5.638 2.075 ( -4.165 -4.165 0.000) 5.890 2.173 ( 0.274 0.274 0.000) 0.387 2.193 ( -0.308 -0.308 0.000) 0.435 2.300 ( 3.375 3.375 0.000) 4.773 2.315 ( 2.338 2.338 0.000) 3.306 2.334 ( -0.544 -0.544 0.000) 0.769 2.355 ( 1.417 1.417 0.000) 2.004 2.409 ( -1.355 -1.355 0.000) 1.916 2.419 ( -2.650 -2.650 0.000) 3.748 2.517 ( 0.507 0.507 0.000) 0.717 2.526 ( 3.289 3.289 0.000) 4.651 2.534 ( 2.743 2.743 0.000) 3.880 2.584 ( -0.454 -0.454 0.000) 0.642 2.672 ( -1.283 -1.283 0.000) 1.814 2.674 ( 2.881 2.881 0.000) 4.074 2.675 ( -1.173 -1.173 0.000) 1.659 2.718 ( -1.954 -1.954 0.000) 2.763 2.790 ( -4.119 -4.119 0.000) 5.825 2.824 ( 1.227 1.227 0.000) 1.735 2.841 ( -1.807 -1.807 0.000) 2.555 2.891 ( -0.162 -0.162 0.000) 0.229 3.227 ( 0.990 0.990 0.000) 1.400 3.294 ( 4.013 4.013 0.000) 5.675 3.367 ( 1.712 1.712 0.000) 2.421 3.405 ( -5.484 -5.484 0.000) 7.756 3.407 ( 4.057 4.057 0.000) 5.737 3.554 ( 2.118 2.118 0.000) 2.996 3.612 ( -0.723 -0.723 0.000) 1.022 3.718 ( -1.701 -1.701 0.000) 2.406 3.878 ( -0.671 -0.671 0.000) 0.949 3.909 ( -2.809 -2.809 0.000) 3.972 4.016 ( 3.221 3.221 0.000) 4.555 4.026 ( 2.887 2.887 0.000) 4.082 4.113 ( 0.920 0.920 0.000) 1.301 4.116 ( 0.149 0.149 0.000) 0.211 4.118 ( 0.080 0.080 0.000) 0.113 4.142 ( -0.867 -0.867 0.000) 1.227 4.286 ( -0.747 -0.747 0.000) 1.057 4.310 ( -1.430 -1.430 0.000) 2.023 4.319 ( -1.815 -1.815 0.000) 2.566 4.353 ( -3.137 -3.137 0.000) 4.436 5.068 ( 0.531 0.531 0.000) 0.750 5.079 ( 0.143 0.143 0.000) 0.202 5.223 ( 0.566 0.566 0.000) 0.800 5.254 ( -0.883 -0.883 0.000) 1.249 5.359 ( -0.701 -0.701 0.000) 0.992 5.376 ( -0.742 -0.742 0.000) 1.049 5.379 ( -1.320 -1.320 0.000) 1.867 5.404 ( -1.707 -1.707 0.000) 2.415 5.749 ( 0.218 0.218 0.000) 0.308 5.753 ( 0.053 0.053 0.000) 0.075 5.862 ( 0.572 0.572 0.000) 0.808 5.872 ( 0.193 0.193 0.000) 0.272 6.750 ( 1.181 1.181 0.000) 1.671 6.803 ( -1.392 -1.392 0.000) 1.968 6.907 ( 1.117 1.117 0.000) 1.579 6.962 ( 0.305 0.305 0.000) 0.431 6.968 ( -1.134 -1.134 0.000) 1.604 7.049 ( -2.362 -2.362 0.000) 3.340 7.099 ( 0.177 0.177 0.000) 0.250 7.107 ( -0.174 -0.174 0.000) 0.246 7.305 ( -0.224 -0.224 0.000) 0.316 7.342 ( -2.012 -2.012 0.000) 2.846 7.498 ( 0.082 0.082 0.000) 0.115 7.520 ( -0.750 -0.750 0.000) 1.061 7.626 ( 0.513 0.513 0.000) 0.726 7.659 ( -0.929 -0.929 0.000) 1.314 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.876 ( -1.814 5.402 0.000) 5.699 0.876 ( 1.814 5.402 0.000) 5.699 0.971 ( -4.002 7.655 0.000) 8.638 0.971 ( 4.002 7.655 0.000) 8.638 1.070 ( -0.293 -1.573 0.000) 1.600 1.070 ( 0.293 -1.573 0.000) 1.600 1.108 ( -2.118 3.753 0.000) 4.310 1.108 ( 2.118 3.753 0.000) 4.310 1.285 ( -0.705 0.202 0.000) 0.733 1.285 ( 0.705 0.202 0.000) 0.733 1.446 ( -0.000 4.678 0.000) 4.678 1.446 ( 0.000 4.678 0.000) 4.678 1.480 ( -0.641 2.082 0.000) 2.178 1.480 ( 0.641 2.082 0.000) 2.178 1.626 ( -2.203 -0.524 0.000) 2.265 1.626 ( 2.203 -0.524 0.000) 2.265 1.725 ( -2.232 -8.765 0.000) 9.044 1.725 ( 2.232 -8.765 0.000) 9.044 1.880 ( -0.000 -6.973 0.000) 6.973 1.880 ( 0.000 -6.973 0.000) 6.973 1.953 ( -0.316 0.643 0.000) 0.717 1.953 ( 0.316 0.643 0.000) 0.717 2.005 ( -0.728 -0.422 0.000) 0.842 2.005 ( 0.728 -0.422 0.000) 0.842 2.185 ( -0.010 -0.570 0.000) 0.570 2.185 ( 0.010 -0.570 0.000) 0.570 2.330 ( -1.937 3.385 0.000) 3.900 2.330 ( 1.937 3.385 0.000) 3.900 2.351 ( -0.120 1.135 0.000) 1.141 2.351 ( 0.120 1.135 0.000) 1.141 2.400 ( -0.396 -1.579 0.000) 1.628 2.400 ( 0.396 -1.579 0.000) 1.628 2.530 ( -0.663 2.910 0.000) 2.985 2.530 ( 0.663 2.910 0.000) 2.985 2.599 ( -2.548 0.770 0.000) 2.662 2.599 ( 2.548 0.770 0.000) 2.662 2.659 ( -3.798 0.272 0.000) 3.808 2.659 ( 3.798 0.272 0.000) 3.808 2.685 ( -0.959 -2.515 0.000) 2.691 2.685 ( 0.959 -2.515 0.000) 2.691 2.782 ( -2.945 -1.814 0.000) 3.458 2.782 ( 2.945 -1.814 0.000) 3.458 2.866 ( -0.939 1.809 0.000) 2.039 2.866 ( 0.939 1.809 0.000) 2.039 3.290 ( -3.406 -2.495 0.000) 4.222 3.290 ( 3.406 -2.495 0.000) 4.222 3.362 ( -1.910 3.781 0.000) 4.236 3.362 ( 1.910 3.781 0.000) 4.236 3.502 ( -1.426 3.853 0.000) 4.109 3.502 ( 1.426 3.853 0.000) 4.109 3.669 ( -2.112 -2.830 0.000) 3.531 3.669 ( 2.112 -2.830 0.000) 3.531 3.866 ( -0.044 -2.961 0.000) 2.962 3.866 ( 0.044 -2.961 0.000) 2.962 4.060 ( -0.309 0.767 0.000) 0.827 4.060 ( 0.309 0.767 0.000) 0.827 4.108 ( -0.120 2.741 0.000) 2.743 4.108 ( 0.120 2.741 0.000) 2.743 4.137 ( -0.288 0.694 0.000) 0.751 4.137 ( 0.288 0.694 0.000) 0.751 4.289 ( -0.897 -2.009 0.000) 2.200 4.289 ( 0.897 -2.009 0.000) 2.200 4.304 ( -1.038 -2.340 0.000) 2.560 4.304 ( 1.038 -2.340 0.000) 2.560 5.077 ( -0.069 0.444 0.000) 0.449 5.077 ( 0.069 0.444 0.000) 0.449 5.236 ( -0.643 -0.008 0.000) 0.643 5.236 ( 0.643 -0.008 0.000) 0.643 5.356 ( -0.223 -1.064 0.000) 1.087 5.356 ( 0.223 -1.064 0.000) 1.087 5.378 ( -0.479 -1.889 0.000) 1.949 5.378 ( 0.479 -1.889 0.000) 1.949 5.752 ( -0.003 0.194 0.000) 0.194 5.752 ( 0.003 0.194 0.000) 0.194 5.871 ( -0.010 0.568 0.000) 0.568 5.871 ( 0.010 0.568 0.000) 0.568 6.775 ( -0.076 0.353 0.000) 0.361 6.775 ( 0.076 0.353 0.000) 0.361 6.934 ( -0.147 0.585 0.000) 0.603 6.934 ( 0.147 0.585 0.000) 0.603 6.997 ( -1.115 -2.072 0.000) 2.353 6.997 ( 1.115 -2.072 0.000) 2.353 7.103 ( -0.202 -0.040 0.000) 0.206 7.103 ( 0.202 -0.040 0.000) 0.206 7.312 ( -0.864 -1.202 0.000) 1.480 7.312 ( 0.864 -1.202 0.000) 1.480 7.505 ( -0.618 -0.585 0.000) 0.851 7.505 ( 0.618 -0.585 0.000) 0.851 7.640 ( -0.311 -0.097 0.000) 0.326 7.640 ( 0.311 -0.097 0.000) 0.326 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.937 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.524 ( -0.000 -0.000 0.000) 0.000 1.524 ( -0.000 -0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.983 ( -0.000 -0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.361 ( -0.000 -0.000 0.000) 0.000 2.361 ( -0.000 -0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.628 ( -0.000 -0.000 0.000) 0.000 2.628 ( -0.000 -0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.780 ( -0.000 -0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.410 ( 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 3.604 ( -0.000 -0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.947 ( 0.000 0.000 0.000) 0.000 6.947 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.639 ( 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.211 ( 0.000 0.000 11.149) 11.149 0.211 ( -0.000 0.000 11.149) 11.149 0.614 ( -0.000 0.000 -6.949) 6.949 0.614 ( 0.000 0.000 -6.949) 6.949 0.645 ( 0.000 -0.000 33.166) 33.166 1.006 ( -0.000 0.000 -0.213) 0.213 1.006 ( 0.000 0.000 -0.213) 0.213 1.180 ( 0.000 0.000 4.048) 4.048 1.180 ( -0.000 0.000 4.048) 4.048 1.270 ( 0.000 0.000 10.337) 10.337 1.320 ( 0.000 0.000 -1.778) 1.778 1.320 ( 0.000 0.000 -1.778) 1.778 1.406 ( -0.000 -0.000 -0.304) 0.304 1.406 ( 0.000 0.000 -0.304) 0.304 1.416 ( -0.000 -0.000 7.317) 7.317 1.779 ( -0.000 -0.000 -7.769) 7.769 1.812 ( 0.000 0.000 0.594) 0.594 1.812 ( 0.000 0.000 0.594) 0.594 1.837 ( 0.000 0.000 -0.297) 0.297 1.837 ( 0.000 0.000 -0.297) 0.297 1.934 ( -0.000 0.000 -18.660) 18.660 1.951 ( 0.000 0.000 -21.743) 21.743 2.028 ( 0.000 -0.000 1.723) 1.723 2.139 ( 0.000 -0.000 -2.218) 2.218 2.186 ( 0.000 0.000 -2.556) 2.556 2.186 ( 0.000 0.000 -2.556) 2.556 2.193 ( -0.000 -0.000 0.783) 0.783 2.234 ( 0.000 0.000 -1.800) 1.800 2.234 ( 0.000 0.000 -1.800) 1.800 2.419 ( -0.000 0.000 3.635) 3.635 2.584 ( -0.000 0.000 -0.063) 0.063 2.584 ( 0.000 0.000 -0.063) 0.063 2.604 ( 0.000 0.000 0.781) 0.781 2.619 ( 0.000 0.000 -1.478) 1.478 2.642 ( 0.000 0.000 2.262) 2.262 2.642 ( 0.000 0.000 2.262) 2.262 2.680 ( 0.000 0.000 17.325) 17.325 2.745 ( 0.000 0.000 4.073) 4.073 2.767 ( -0.000 0.000 3.156) 3.156 2.767 ( 0.000 0.000 3.156) 3.156 2.789 ( 0.000 0.000 -2.261) 2.261 2.870 ( 0.000 0.000 -0.274) 0.274 2.898 ( -0.000 -0.000 -1.354) 1.354 2.898 ( 0.000 0.000 -1.354) 1.354 3.133 ( 0.000 0.000 6.484) 6.484 3.181 ( -0.000 0.000 -8.086) 8.086 3.309 ( -0.000 -0.000 4.843) 4.843 3.324 ( 0.000 0.000 -4.766) 4.766 3.526 ( 0.000 0.000 2.936) 2.936 3.660 ( 0.000 0.000 -5.423) 5.423 3.687 ( 0.000 0.000 0.732) 0.732 3.710 ( 0.000 0.000 0.343) 0.343 3.710 ( 0.000 0.000 0.343) 0.343 3.730 ( -0.000 -0.000 -0.502) 0.502 3.730 ( 0.000 0.000 -0.502) 0.502 3.979 ( 0.000 0.000 0.191) 0.191 4.129 ( -0.000 0.000 -0.233) 0.233 4.129 ( 0.000 0.000 -0.233) 0.233 4.143 ( -0.000 0.000 -0.171) 0.171 4.143 ( 0.000 0.000 -0.171) 0.171 4.320 ( 0.000 0.000 0.419) 0.419 4.320 ( 0.000 0.000 0.419) 0.419 4.389 ( 0.000 0.000 -0.102) 0.102 4.389 ( 0.000 0.000 -0.102) 0.102 5.039 ( -0.000 -0.000 0.004) 0.004 5.065 ( -0.000 -0.000 -0.652) 0.652 5.209 ( 0.000 0.000 0.836) 0.836 5.401 ( 0.000 0.000 0.261) 0.261 5.401 ( 0.000 0.000 0.261) 0.261 5.408 ( -0.000 0.000 0.327) 0.327 5.418 ( 0.000 0.000 -0.252) 0.252 5.418 ( 0.000 0.000 -0.252) 0.252 5.735 ( 0.000 0.000 -0.252) 0.252 5.738 ( -0.000 0.000 -1.083) 1.083 5.918 ( -0.000 0.000 4.294) 4.294 6.511 ( 0.000 0.000 1.560) 1.560 6.580 ( -0.000 0.000 -8.006) 8.006 6.926 ( 0.000 0.000 4.837) 4.837 6.932 ( 0.000 0.000 0.193) 0.193 6.932 ( 0.000 0.000 0.193) 0.193 6.987 ( 0.000 0.000 -3.580) 3.580 7.076 ( -0.000 -0.000 -0.528) 0.528 7.076 ( -0.000 -0.000 -0.528) 0.528 7.177 ( 0.000 0.000 2.120) 2.120 7.326 ( 0.000 0.000 1.301) 1.301 7.326 ( 0.000 0.000 1.301) 1.301 7.468 ( -0.000 -0.000 -1.052) 1.052 7.468 ( 0.000 0.000 -1.052) 1.052 7.599 ( -0.000 0.000 -0.143) 0.143 7.735 ( 0.000 0.000 0.078) 0.078 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.350 ( 10.218 0.000 7.163) 12.479 0.474 ( 13.340 0.000 10.166) 16.772 0.679 ( 5.645 0.000 -7.094) 9.066 0.682 ( 10.148 0.000 11.242) 15.145 0.802 ( 11.844 0.000 5.008) 12.859 0.982 ( -2.503 0.000 0.658) 2.588 1.044 ( 3.388 0.000 -0.228) 3.395 1.157 ( -3.308 0.000 6.046) 6.891 1.201 ( 0.532 0.000 -0.215) 0.574 1.238 ( -1.702 0.000 8.004) 8.183 1.302 ( -0.903 0.000 0.719) 1.154 1.326 ( 0.452 0.000 -2.435) 2.476 1.407 ( 1.651 0.000 -0.111) 1.655 1.417 ( 1.229 0.000 1.311) 1.797 1.484 ( 4.745 0.000 5.525) 7.283 1.790 ( -1.860 0.000 -1.404) 2.330 1.801 ( 2.064 0.000 -4.603) 5.045 1.834 ( 1.976 0.000 -1.218) 2.321 1.844 ( 0.007 0.000 -1.830) 1.830 1.856 ( 1.488 0.000 -2.510) 2.918 1.960 ( 2.708 0.000 -13.861) 14.123 1.963 ( 0.726 0.000 -15.836) 15.852 2.016 ( -0.481 0.000 0.129) 0.498 2.109 ( -2.063 0.000 -1.556) 2.584 2.121 ( -2.681 0.000 -0.539) 2.734 2.186 ( -1.267 0.000 -3.880) 4.082 2.249 ( -0.394 0.000 0.474) 0.617 2.255 ( 2.140 0.000 -1.630) 2.690 2.284 ( 4.447 0.000 -1.613) 4.731 2.360 ( -1.241 0.000 5.952) 6.080 2.467 ( -6.013 0.000 2.616) 6.558 2.545 ( -3.983 0.000 -1.304) 4.191 2.559 ( -3.577 0.000 -0.314) 3.591 2.592 ( -1.302 0.000 -0.605) 1.435 2.610 ( -2.579 0.000 3.315) 4.200 2.676 ( -1.805 0.000 11.084) 11.230 2.715 ( 1.050 0.000 2.451) 2.666 2.720 ( -0.823 0.000 6.055) 6.111 2.752 ( -1.639 0.000 -0.750) 1.803 2.790 ( 1.878 0.000 3.835) 4.270 2.817 ( 2.235 0.000 0.346) 2.261 2.880 ( 0.714 0.000 -0.282) 0.768 2.900 ( 0.139 0.000 -1.028) 1.038 2.997 ( 4.423 0.000 2.486) 5.073 3.064 ( -1.999 0.000 5.813) 6.147 3.180 ( 0.249 0.000 -7.867) 7.870 3.278 ( -1.421 0.000 3.511) 3.788 3.298 ( -2.101 0.000 -3.874) 4.407 3.497 ( -1.988 0.000 2.225) 2.984 3.609 ( -4.319 0.000 -5.684) 7.139 3.678 ( 0.041 0.000 1.471) 1.472 3.728 ( 0.244 0.000 -0.833) 0.868 3.760 ( 3.260 0.000 -0.113) 3.262 3.783 ( 5.649 0.000 0.117) 5.650 3.805 ( 6.251 0.000 -0.729) 6.293 3.974 ( -0.294 0.000 0.423) 0.515 4.105 ( -2.270 0.000 -0.316) 2.292 4.125 ( -1.677 0.000 -0.133) 1.683 4.147 ( 1.050 0.000 0.228) 1.074 4.204 ( 0.946 0.000 -2.351) 2.534 4.327 ( 0.665 0.000 0.351) 0.752 4.376 ( -1.137 0.000 -0.128) 1.145 4.377 ( 1.529 0.000 -2.512) 2.941 4.397 ( 2.093 0.000 -3.196) 3.820 5.042 ( 0.262 0.000 -0.145) 0.300 5.066 ( -0.017 0.000 -0.583) 0.583 5.211 ( 0.271 0.000 0.954) 0.992 5.364 ( -2.280 0.000 2.779) 3.595 5.401 ( -0.062 0.000 0.394) 0.399 5.405 ( -0.528 0.000 -0.536) 0.752 5.421 ( 0.249 0.000 -0.399) 0.471 5.436 ( 0.725 0.000 -1.645) 1.798 5.735 ( -0.074 0.000 -0.289) 0.298 5.736 ( -0.173 0.000 -1.138) 1.151 5.918 ( -0.005 0.000 4.493) 4.493 6.170 ( -15.325 0.000 18.199) 23.792 6.585 ( 0.546 0.000 -8.023) 8.042 6.873 ( -6.575 0.000 -5.492) 8.567 6.929 ( 0.581 0.000 4.157) 4.197 6.955 ( 1.861 0.000 0.728) 1.998 7.017 ( 2.604 0.000 -1.392) 2.953 7.080 ( 0.347 0.000 -0.457) 0.574 7.103 ( 0.054 0.000 0.574) 0.577 7.156 ( -1.786 0.000 1.751) 2.502 7.332 ( 0.506 0.000 1.285) 1.381 7.431 ( 3.238 0.000 -4.215) 5.315 7.458 ( -0.036 0.000 -1.458) 1.458 7.474 ( 0.540 0.000 -1.187) 1.304 7.603 ( 0.386 0.000 -0.088) 0.396 7.720 ( -1.391 0.000 0.133) 1.397 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.561 ( 9.723 0.000 4.483) 10.707 0.669 ( 8.111 0.000 15.947) 17.891 0.816 ( 7.207 0.000 -6.934) 10.001 0.897 ( -5.153 0.000 2.028) 5.538 0.944 ( 9.799 0.000 1.163) 9.868 1.034 ( -7.772 0.000 9.063) 11.939 1.057 ( 10.832 0.000 -1.343) 10.915 1.115 ( 2.507 0.000 -0.403) 2.539 1.150 ( -3.752 0.000 -6.096) 7.159 1.238 ( 1.656 0.000 2.544) 3.035 1.318 ( 1.226 0.000 -0.185) 1.239 1.318 ( -1.325 0.000 -1.506) 2.006 1.470 ( 4.054 0.000 7.707) 8.708 1.477 ( 4.399 0.000 -1.019) 4.515 1.591 ( 5.405 0.000 5.535) 7.736 1.748 ( -2.084 0.000 -0.257) 2.099 1.820 ( -0.488 0.000 -3.297) 3.333 1.825 ( -1.877 0.000 -4.090) 4.500 1.881 ( 1.701 0.000 -5.483) 5.741 1.926 ( 5.594 0.000 -1.928) 5.917 1.948 ( -1.587 0.000 -5.493) 5.718 2.032 ( 3.518 0.000 -5.991) 6.948 2.037 ( 1.169 0.000 -4.457) 4.607 2.072 ( -0.828 0.000 -1.911) 2.083 2.083 ( -0.924 0.000 -0.584) 1.093 2.129 ( -2.925 0.000 -3.009) 4.197 2.205 ( -3.181 0.000 0.017) 3.181 2.261 ( -3.090 0.000 -1.648) 3.502 2.357 ( -1.263 0.000 5.370) 5.517 2.380 ( 4.697 0.000 -0.852) 4.773 2.420 ( 2.472 0.000 1.840) 3.082 2.471 ( -3.498 0.000 0.627) 3.554 2.492 ( -0.775 0.000 -1.390) 1.592 2.523 ( -4.241 0.000 1.320) 4.442 2.586 ( -1.507 0.000 2.623) 3.025 2.619 ( -1.164 0.000 0.835) 1.433 2.657 ( -5.636 0.000 0.086) 5.637 2.707 ( -2.752 0.000 -0.580) 2.812 2.738 ( 2.254 0.000 9.699) 9.957 2.836 ( 2.448 0.000 3.789) 4.511 2.851 ( 1.734 0.000 0.522) 1.811 2.892 ( -0.743 0.000 0.660) 0.994 2.899 ( -0.348 0.000 -0.287) 0.451 2.956 ( -4.931 0.000 11.915) 12.895 3.127 ( 4.201 0.000 -1.012) 4.321 3.212 ( 3.183 0.000 -7.432) 8.085 3.251 ( -2.319 0.000 -2.593) 3.479 3.297 ( 2.741 0.000 -1.193) 2.989 3.458 ( -1.889 0.000 1.418) 2.362 3.495 ( -6.200 0.000 -4.487) 7.653 3.685 ( 0.592 0.000 1.604) 1.710 3.721 ( -0.805 0.000 -0.588) 0.997 3.844 ( 4.664 0.000 -0.304) 4.674 3.917 ( 6.668 0.000 0.410) 6.681 3.951 ( 7.294 0.000 -1.097) 7.376 3.976 ( 0.710 0.000 0.596) 0.927 4.041 ( -3.775 0.000 -0.270) 3.785 4.082 ( -2.106 0.000 0.050) 2.106 4.147 ( -1.488 0.000 0.231) 1.506 4.184 ( -2.631 0.000 -0.515) 2.680 4.344 ( 0.839 0.000 0.178) 0.858 4.353 ( -0.609 0.000 -0.241) 0.654 4.375 ( -0.562 0.000 -0.069) 0.566 4.405 ( -1.762 0.000 -3.048) 3.521 5.049 ( 0.369 0.000 -0.410) 0.552 5.063 ( -0.228 0.000 -0.507) 0.556 5.225 ( 1.190 0.000 1.306) 1.766 5.314 ( -2.617 0.000 2.716) 3.771 5.393 ( -0.422 0.000 -0.026) 0.422 5.397 ( -0.283 0.000 0.582) 0.647 5.428 ( 0.466 0.000 -0.704) 0.844 5.443 ( 0.003 0.000 -1.593) 1.593 5.732 ( -0.156 0.000 -1.172) 1.182 5.732 ( -0.135 0.000 -0.556) 0.572 5.919 ( 0.147 0.000 5.180) 5.182 5.983 ( -4.685 0.000 11.387) 12.313 6.606 ( 1.540 0.000 -8.116) 8.261 6.745 ( -5.514 0.000 -7.733) 9.498 6.951 ( 1.530 0.000 4.342) 4.604 7.004 ( 2.795 0.000 0.186) 2.801 7.033 ( -1.136 0.000 2.712) 2.940 7.088 ( 0.434 0.000 -0.308) 0.532 7.091 ( -0.719 0.000 -0.158) 0.736 7.119 ( -1.699 0.000 0.454) 1.759 7.347 ( 0.990 0.000 1.224) 1.574 7.412 ( -2.008 0.000 0.424) 2.053 7.487 ( 0.648 0.000 -1.576) 1.704 7.491 ( 0.987 0.000 -3.358) 3.500 7.617 ( 1.010 0.000 0.041) 1.010 7.684 ( -1.980 0.000 0.159) 1.987 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.738 ( -6.542 0.000 3.931) 7.633 0.738 ( 6.542 0.000 3.931) 7.633 0.866 ( -6.501 0.000 11.658) 13.348 0.866 ( 6.501 0.000 11.658) 13.348 0.959 ( -6.006 0.000 -5.149) 7.911 0.959 ( 6.006 0.000 -5.149) 7.911 1.124 ( -0.692 0.000 -2.872) 2.954 1.124 ( 0.692 0.000 -2.872) 2.954 1.237 ( -3.334 0.000 -1.350) 3.597 1.237 ( 3.334 0.000 -1.350) 3.597 1.309 ( -1.118 0.000 -0.553) 1.248 1.309 ( 1.118 0.000 -0.553) 1.248 1.536 ( -0.079 0.000 3.647) 3.647 1.536 ( 0.079 0.000 3.647) 3.647 1.691 ( -3.530 0.000 5.549) 6.577 1.691 ( 3.530 0.000 5.549) 6.577 1.800 ( -0.079 0.000 -6.699) 6.700 1.800 ( 0.079 0.000 -6.699) 6.700 1.914 ( -1.591 0.000 -5.392) 5.622 1.914 ( 1.591 0.000 -5.392) 5.622 2.023 ( -2.348 0.000 0.829) 2.490 2.023 ( 2.348 0.000 0.829) 2.490 2.077 ( -0.001 0.000 -2.681) 2.681 2.077 ( 0.001 0.000 -2.681) 2.681 2.089 ( -1.478 0.000 -2.882) 3.239 2.089 ( 1.478 0.000 -2.882) 3.239 2.169 ( -1.333 0.000 -3.036) 3.316 2.169 ( 1.333 0.000 -3.036) 3.316 2.382 ( -2.633 0.000 4.026) 4.811 2.382 ( 2.633 0.000 4.026) 4.811 2.459 ( -0.108 0.000 3.267) 3.269 2.459 ( 0.108 0.000 3.267) 3.269 2.497 ( -0.000 0.000 -0.149) 0.149 2.497 ( 0.000 0.000 -0.149) 0.149 2.552 ( -1.286 0.000 -2.788) 3.071 2.552 ( 1.286 0.000 -2.788) 3.071 2.647 ( -2.392 0.000 -0.402) 2.425 2.647 ( 2.392 0.000 -0.402) 2.425 2.815 ( -5.016 0.000 8.880) 10.199 2.815 ( 5.016 0.000 8.880) 10.199 2.883 ( -0.078 0.000 0.670) 0.675 2.883 ( 0.078 0.000 0.670) 0.675 2.886 ( -1.321 0.000 3.796) 4.019 2.886 ( 1.321 0.000 3.796) 4.019 3.198 ( -1.945 0.000 -0.892) 2.140 3.198 ( 1.945 0.000 -0.892) 2.140 3.302 ( -4.111 0.000 -8.107) 9.090 3.302 ( 4.111 0.000 -8.107) 9.090 3.422 ( -0.200 0.000 1.315) 1.330 3.422 ( 0.200 0.000 1.315) 1.330 3.701 ( -0.551 0.000 0.799) 0.971 3.701 ( 0.551 0.000 0.799) 0.971 3.943 ( -4.410 0.000 -0.703) 4.466 3.943 ( 4.410 0.000 -0.703) 4.466 3.998 ( -0.486 0.000 0.432) 0.650 3.998 ( 0.486 0.000 0.432) 0.650 4.082 ( -4.089 0.000 0.191) 4.094 4.082 ( 4.089 0.000 0.191) 4.094 4.099 ( -4.548 0.000 -0.332) 4.560 4.099 ( 4.548 0.000 -0.332) 4.560 4.358 ( -1.151 0.000 -0.539) 1.271 4.358 ( 1.151 0.000 -0.539) 1.271 4.365 ( -1.013 0.000 -0.190) 1.031 4.365 ( 1.013 0.000 -0.190) 1.031 5.057 ( -0.305 0.000 -0.509) 0.593 5.057 ( 0.305 0.000 -0.509) 0.593 5.261 ( -2.295 0.000 1.911) 2.987 5.261 ( 2.295 0.000 1.911) 2.987 5.391 ( -0.092 0.000 0.466) 0.475 5.391 ( 0.092 0.000 0.466) 0.475 5.438 ( -0.411 0.000 -1.053) 1.130 5.438 ( 0.411 0.000 -1.053) 1.130 5.730 ( -0.001 0.000 -0.971) 0.971 5.730 ( 0.001 0.000 -0.971) 0.971 5.930 ( -0.539 0.000 6.909) 6.930 5.930 ( 0.539 0.000 6.909) 6.930 6.654 ( -2.550 0.000 -8.217) 8.604 6.654 ( 2.550 0.000 -8.217) 8.604 6.991 ( -2.083 0.000 4.233) 4.718 6.991 ( 2.083 0.000 4.233) 4.718 7.061 ( -2.199 0.000 -0.173) 2.206 7.061 ( 2.199 0.000 -0.173) 2.206 7.096 ( -0.353 0.000 -0.245) 0.429 7.096 ( 0.353 0.000 -0.245) 0.429 7.373 ( -1.558 0.000 1.041) 1.874 7.373 ( 1.558 0.000 1.041) 1.874 7.497 ( -0.178 0.000 -2.226) 2.233 7.497 ( 0.178 0.000 -2.226) 2.233 7.645 ( -1.626 0.000 0.144) 1.633 7.645 ( 1.626 0.000 0.144) 1.633 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.449 ( 8.622 8.622 5.858) 13.527 0.560 ( 6.491 6.491 13.578) 16.390 0.745 ( 5.549 5.549 -6.443) 10.153 0.776 ( 8.551 8.551 5.271) 13.192 0.889 ( 7.536 7.536 2.315) 10.906 0.991 ( -0.220 -0.220 -0.068) 0.318 1.059 ( 2.064 2.064 0.565) 2.973 1.146 ( -0.784 -0.784 2.420) 2.662 1.175 ( -2.881 -2.881 7.931) 8.917 1.271 ( -1.851 -1.851 -4.342) 5.070 1.282 ( -1.004 -1.004 4.023) 4.266 1.300 ( 3.101 3.101 -1.181) 4.542 1.404 ( 0.895 0.895 1.975) 2.346 1.488 ( 3.938 3.938 0.296) 5.577 1.521 ( 3.462 3.462 5.890) 7.660 1.801 ( 0.519 0.519 -2.268) 2.384 1.805 ( -0.245 -0.245 -0.904) 0.968 1.823 ( 0.034 0.034 0.518) 0.520 1.864 ( 0.598 0.598 -3.147) 3.259 1.866 ( 1.641 1.641 -1.769) 2.919 1.911 ( -0.977 -0.977 -18.694) 18.745 1.991 ( -1.693 -1.693 1.174) 2.667 2.036 ( 3.316 3.316 -12.225) 13.094 2.053 ( -2.893 -2.893 -0.360) 4.108 2.119 ( -2.249 -2.249 -3.499) 4.728 2.209 ( 1.284 1.284 -1.821) 2.572 2.254 ( 0.520 0.520 0.791) 1.080 2.256 ( -0.098 -0.098 0.011) 0.139 2.320 ( 2.669 2.669 -1.924) 4.237 2.335 ( -0.613 -0.613 4.794) 4.872 2.425 ( -3.087 -3.087 2.018) 4.810 2.499 ( -2.923 -2.923 -0.095) 4.135 2.532 ( -3.780 -3.780 -1.862) 5.660 2.592 ( 1.061 1.061 0.555) 1.600 2.609 ( -0.792 -0.792 1.428) 1.815 2.646 ( -3.427 -3.427 2.926) 5.662 2.665 ( -1.005 -1.005 10.611) 10.706 2.735 ( -1.265 -1.265 1.131) 2.116 2.736 ( -0.057 -0.057 3.706) 3.707 2.817 ( 0.366 0.366 4.481) 4.511 2.829 ( 1.074 1.074 -1.323) 2.014 2.884 ( -0.498 -0.498 -0.889) 1.134 2.902 ( 0.605 0.605 0.536) 1.009 3.003 ( -1.905 -1.905 11.804) 12.108 3.082 ( 3.422 3.422 -3.501) 5.973 3.181 ( 0.427 0.427 -6.797) 6.824 3.267 ( 0.043 0.043 1.282) 1.284 3.305 ( 0.456 0.456 -2.301) 2.390 3.501 ( 0.190 0.190 1.665) 1.686 3.566 ( -3.905 -3.905 -5.404) 7.726 3.657 ( -0.539 -0.539 1.969) 2.111 3.733 ( -0.068 -0.068 -1.816) 1.818 3.803 ( 2.749 2.749 -0.971) 4.007 3.838 ( 4.804 4.804 0.315) 6.802 3.855 ( 4.598 4.598 -0.267) 6.508 3.969 ( -0.299 -0.299 0.557) 0.699 4.121 ( -0.342 -0.342 -0.320) 0.580 4.127 ( -0.546 -0.546 0.530) 0.936 4.132 ( -0.481 -0.481 -0.070) 0.683 4.193 ( -0.898 -0.898 -2.030) 2.395 4.315 ( -0.326 -0.326 0.420) 0.624 4.365 ( -1.116 -1.116 -0.176) 1.588 4.373 ( -0.643 -0.643 -0.210) 0.933 4.408 ( 0.296 0.296 -4.625) 4.644 5.045 ( 0.252 0.252 -0.255) 0.438 5.067 ( 0.117 0.117 -0.523) 0.549 5.216 ( 0.455 0.455 1.079) 1.257 5.346 ( -1.649 -1.649 2.967) 3.774 5.389 ( -0.560 -0.560 0.183) 0.812 5.405 ( -0.602 -0.602 -0.190) 0.872 5.412 ( -0.187 -0.187 -0.454) 0.526 5.439 ( -0.155 -0.155 -1.461) 1.478 5.735 ( -0.026 -0.026 -0.444) 0.445 5.737 ( 0.107 0.107 -1.025) 1.036 5.917 ( -0.083 -0.083 4.717) 4.718 6.068 ( -6.618 -6.618 15.682) 18.262 6.593 ( 0.599 0.599 -8.106) 8.150 6.823 ( -4.110 -4.110 -6.703) 8.872 6.941 ( 0.700 0.700 4.823) 4.923 6.945 ( 0.533 0.533 0.191) 0.778 7.044 ( 1.102 1.102 0.242) 1.578 7.083 ( 0.273 0.273 -0.512) 0.642 7.096 ( -0.683 -0.683 0.415) 1.051 7.141 ( -1.217 -1.217 1.344) 2.183 7.326 ( -0.069 -0.069 1.302) 1.306 7.433 ( -1.338 -1.338 -0.406) 1.935 7.476 ( 1.690 1.690 -4.197) 4.830 7.476 ( 0.294 0.294 -1.127) 1.201 7.606 ( 0.323 0.323 -0.092) 0.466 7.708 ( -1.156 -1.156 0.119) 1.640 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.642 ( 9.210 7.475 4.048) 12.534 0.709 ( 7.626 3.798 13.977) 16.368 0.871 ( 6.265 4.824 -5.885) 9.857 0.939 ( -3.061 3.605 0.853) 4.805 0.962 ( 5.845 1.390 0.988) 6.089 1.050 ( -2.351 2.299 2.869) 4.364 1.062 ( 3.060 0.026 2.624) 4.031 1.110 ( 0.695 0.111 -1.608) 1.755 1.178 ( -0.088 1.744 -1.941) 2.611 1.233 ( 2.675 -2.296 -2.173) 4.141 1.253 ( -0.012 -0.948 -0.164) 0.962 1.394 ( 1.705 3.931 0.609) 4.328 1.452 ( 4.738 0.395 3.812) 6.094 1.539 ( 0.509 4.146 2.868) 5.067 1.608 ( 4.580 1.518 5.237) 7.121 1.758 ( -2.514 0.437 2.046) 3.271 1.807 ( -1.332 -0.956 -1.741) 2.392 1.850 ( -0.796 1.292 -5.687) 5.886 1.875 ( 3.163 -2.313 -1.992) 4.396 1.894 ( 1.460 -1.050 -5.847) 6.118 1.925 ( 0.188 -1.727 -6.068) 6.312 1.977 ( 0.950 -2.771 -1.746) 3.410 2.005 ( -0.507 -2.595 -0.580) 2.707 2.056 ( -3.460 -4.471 -3.539) 6.669 2.090 ( 1.445 1.471 -8.887) 9.123 2.169 ( -3.425 2.829 1.160) 4.591 2.237 ( -2.222 3.227 0.504) 3.950 2.289 ( 0.394 0.750 0.836) 1.190 2.319 ( -1.110 -0.594 1.336) 1.836 2.374 ( 2.981 -1.627 -0.228) 3.404 2.420 ( 2.375 -0.581 -0.668) 2.534 2.443 ( -1.912 -1.607 0.709) 2.597 2.473 ( -0.492 -0.579 -0.939) 1.208 2.555 ( -3.416 0.804 1.974) 4.027 2.591 ( -1.537 0.410 1.030) 1.895 2.628 ( 1.660 2.058 0.551) 2.701 2.644 ( -1.919 -0.764 4.458) 4.913 2.686 ( -2.633 -0.359 1.334) 2.974 2.753 ( 1.391 -1.746 2.793) 3.576 2.812 ( 0.038 -0.215 5.985) 5.989 2.833 ( -0.210 -2.295 -0.200) 2.313 2.864 ( -1.262 -3.075 -1.182) 3.528 2.902 ( -1.184 1.171 0.798) 1.846 2.934 ( -4.176 -1.752 12.090) 12.910 3.161 ( 3.875 1.296 -3.242) 5.216 3.218 ( 3.176 1.814 -4.845) 6.071 3.287 ( 0.209 2.317 -2.125) 3.151 3.317 ( 1.225 2.255 -2.074) 3.299 3.462 ( -5.075 -1.894 -2.327) 5.896 3.495 ( -1.257 2.550 0.305) 2.859 3.673 ( 1.666 -1.421 1.538) 2.676 3.725 ( -0.585 -0.118 -1.028) 1.188 3.858 ( 2.724 1.141 -0.523) 2.999 3.949 ( 4.558 2.453 0.240) 5.182 3.964 ( 1.219 -0.354 0.521) 1.372 3.972 ( 5.336 1.646 -0.129) 5.586 4.069 ( -2.851 2.205 -0.111) 3.606 4.097 ( -2.149 1.191 -0.147) 2.461 4.134 ( -0.700 -1.119 0.077) 1.322 4.165 ( -2.121 -1.719 -0.882) 2.869 4.321 ( 0.656 -1.850 0.256) 1.980 4.339 ( -0.929 -1.293 -0.272) 1.615 4.357 ( -0.925 -1.615 0.025) 1.862 4.387 ( -2.138 -1.793 -2.216) 3.563 5.052 ( 0.417 0.306 -0.411) 0.660 5.068 ( -0.108 0.376 -0.454) 0.599 5.231 ( 1.066 0.528 1.428) 1.859 5.305 ( -2.190 -0.797 2.611) 3.500 5.381 ( -0.306 -1.039 0.100) 1.088 5.390 ( -0.557 -0.631 0.253) 0.879 5.412 ( 0.082 -1.433 -0.444) 1.503 5.429 ( -0.687 -1.319 -1.138) 1.873 5.733 ( -0.083 0.199 -0.558) 0.598 5.739 ( 0.083 0.485 -1.031) 1.142 5.914 ( -0.284 -0.491 5.647) 5.676 5.972 ( -2.604 -0.740 9.242) 9.630 6.610 ( 1.111 0.316 -8.179) 8.260 6.735 ( -3.941 -0.869 -8.253) 9.187 6.956 ( 1.170 0.441 4.094) 4.281 6.980 ( 2.092 -1.278 1.096) 2.686 7.038 ( -1.405 -0.285 2.838) 3.179 7.082 ( -0.688 -0.466 -0.342) 0.899 7.091 ( 0.368 -0.029 -0.378) 0.528 7.114 ( -1.215 -0.376 0.335) 1.315 7.333 ( 0.699 -0.993 1.243) 1.738 7.393 ( -2.118 -1.671 0.719) 2.792 7.486 ( 0.535 -0.134 -1.381) 1.487 7.497 ( 0.355 0.314 -2.959) 2.997 7.617 ( 0.861 0.120 -0.045) 0.870 7.677 ( -1.686 -0.643 0.087) 1.806 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.797 ( 0.000 5.693 4.264) 7.113 0.812 ( -0.000 6.120 3.545) 7.073 0.856 ( -0.000 1.104 8.990) 9.057 0.934 ( 0.000 4.349 8.243) 9.320 0.996 ( 0.000 3.590 -4.326) 5.622 0.998 ( -0.000 3.370 -3.857) 5.122 1.085 ( -0.000 -2.493 -1.812) 3.082 1.117 ( -0.000 -1.372 -1.166) 1.800 1.211 ( -0.000 0.848 -3.583) 3.682 1.238 ( 0.000 -1.016 -3.154) 3.313 1.359 ( 0.000 2.746 1.792) 3.279 1.361 ( -0.000 4.128 -2.089) 4.626 1.520 ( -0.000 -0.403 5.079) 5.095 1.530 ( -0.000 -0.194 3.581) 3.587 1.686 ( 0.000 0.349 5.214) 5.226 1.707 ( -0.000 0.200 5.416) 5.419 1.782 ( 0.000 -1.344 -3.187) 3.459 1.837 ( -0.000 2.347 -8.809) 9.117 1.905 ( 0.000 -1.618 -3.662) 4.003 1.909 ( -0.000 -0.613 -4.224) 4.268 1.953 ( 0.000 -6.010 -2.967) 6.702 1.964 ( -0.000 -3.651 -2.126) 4.225 2.003 ( -0.000 -5.512 -2.559) 6.077 2.066 ( 0.000 0.382 1.051) 1.118 2.080 ( -0.000 -2.286 0.300) 2.306 2.112 ( -0.000 0.659 -6.996) 7.027 2.216 ( -0.000 4.718 -1.338) 4.904 2.247 ( 0.000 4.666 -0.831) 4.739 2.340 ( -0.000 -1.449 1.500) 2.085 2.388 ( 0.000 -1.012 2.366) 2.573 2.442 ( 0.000 -2.766 -0.413) 2.797 2.452 ( -0.000 0.019 2.873) 2.873 2.498 ( -0.000 2.086 1.967) 2.868 2.522 ( 0.000 0.356 0.338) 0.491 2.569 ( 0.000 2.509 -2.920) 3.850 2.588 ( -0.000 2.121 -2.275) 3.110 2.654 ( 0.000 1.449 0.973) 1.746 2.660 ( -0.000 0.383 2.228) 2.261 2.793 ( 0.000 -3.021 4.783) 5.658 2.813 ( -0.000 -0.564 9.977) 9.993 2.822 ( 0.000 -2.551 -0.471) 2.594 2.839 ( 0.000 -3.616 -0.627) 3.670 2.879 ( 0.000 -1.126 0.784) 1.372 2.883 ( -0.000 -0.089 8.228) 8.229 3.228 ( 0.000 2.703 -0.906) 2.851 3.262 ( 0.000 1.219 -5.488) 5.622 3.294 ( 0.000 1.715 -4.287) 4.617 3.297 ( -0.000 0.138 -5.934) 5.935 3.412 ( 0.000 0.907 2.023) 2.217 3.473 ( 0.000 3.385 0.601) 3.438 3.695 ( 0.000 -0.372 0.574) 0.684 3.718 ( -0.000 0.253 0.569) 0.623 3.906 ( -0.000 -2.569 0.150) 2.573 3.939 ( 0.000 -0.989 0.279) 1.028 4.030 ( 0.000 2.804 -0.194) 2.810 4.036 ( -0.000 2.534 0.051) 2.534 4.062 ( -0.000 -0.483 0.312) 0.575 4.076 ( 0.000 -0.417 0.332) 0.533 4.105 ( 0.000 0.842 -0.985) 1.296 4.118 ( 0.000 0.632 -0.598) 0.870 4.334 ( 0.000 -1.964 -0.172) 1.972 4.338 ( -0.000 -2.109 0.153) 2.115 4.340 ( 0.000 -1.777 -0.694) 1.907 4.349 ( 0.000 -1.820 -0.428) 1.870 5.059 ( 0.000 0.303 -0.438) 0.533 5.064 ( -0.000 0.561 -0.462) 0.727 5.260 ( -0.000 -0.020 1.964) 1.964 5.262 ( 0.000 0.047 1.905) 1.905 5.377 ( 0.000 -1.050 0.272) 1.085 5.385 ( 0.000 -0.772 0.488) 0.913 5.415 ( -0.000 -2.035 -0.906) 2.227 5.418 ( -0.000 -1.796 -0.674) 1.919 5.732 ( 0.000 0.325 -0.608) 0.689 5.740 ( 0.000 0.645 -1.071) 1.250 5.909 ( 0.000 -0.828 6.413) 6.466 5.948 ( 0.000 0.727 6.349) 6.391 6.630 ( 0.000 -0.954 -8.035) 8.091 6.684 ( 0.000 1.447 -8.913) 9.030 6.980 ( 0.000 -0.483 5.213) 5.235 6.996 ( -0.000 -0.222 2.682) 2.691 7.031 ( 0.000 -2.004 -0.313) 2.028 7.059 ( -0.000 -0.357 0.931) 0.998 7.099 ( -0.000 0.112 -0.247) 0.271 7.100 ( 0.000 0.085 -0.239) 0.253 7.352 ( 0.000 -1.524 1.089) 1.873 7.357 ( -0.000 -1.491 1.175) 1.898 7.495 ( -0.000 -0.196 -2.025) 2.035 7.496 ( 0.000 -0.212 -1.906) 1.918 7.637 ( 0.000 -0.391 0.051) 0.394 7.648 ( -0.000 0.010 0.021) 0.024 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.804 ( 4.773 4.773 10.149) 12.189 0.828 ( 8.939 8.939 2.810) 12.950 0.976 ( 3.395 3.395 -4.951) 6.897 0.986 ( 0.858 0.858 -0.977) 1.558 1.006 ( 2.064 2.064 -1.310) 3.200 1.055 ( 0.778 0.778 2.271) 2.524 1.114 ( -0.148 -0.148 0.917) 0.941 1.128 ( 1.316 1.316 1.063) 2.144 1.187 ( 2.405 2.405 -0.294) 3.414 1.232 ( 1.664 1.664 -0.496) 2.405 1.268 ( 4.003 4.003 -4.082) 6.979 1.471 ( 2.184 2.184 3.207) 4.452 1.483 ( 2.698 2.698 1.223) 4.007 1.613 ( 1.151 1.151 2.418) 2.915 1.649 ( 2.268 2.268 5.079) 6.007 1.726 ( -5.197 -5.197 1.109) 7.433 1.760 ( -1.935 -1.935 6.136) 6.718 1.788 ( -1.929 -1.929 -0.131) 2.731 1.880 ( -3.769 -3.769 -0.997) 5.423 1.887 ( 0.252 0.252 -14.782) 14.787 1.909 ( -3.041 -3.041 -0.959) 4.406 1.910 ( 1.529 1.529 -7.219) 7.536 1.955 ( -3.276 -3.276 -1.792) 4.967 1.989 ( 0.802 0.802 0.417) 1.208 2.108 ( 0.135 0.135 -10.508) 10.510 2.138 ( -4.217 -4.217 4.472) 7.454 2.302 ( -1.328 -1.328 -2.886) 3.443 2.306 ( 2.269 2.269 0.298) 3.223 2.347 ( 3.295 3.295 2.656) 5.363 2.366 ( 2.128 2.128 0.624) 3.074 2.383 ( -1.762 -1.762 -0.852) 2.634 2.429 ( -0.595 -0.595 0.049) 0.843 2.495 ( 2.851 2.851 -2.665) 4.833 2.548 ( -0.394 -0.394 2.281) 2.348 2.615 ( 0.571 0.571 -0.862) 1.182 2.638 ( 0.426 0.426 2.027) 2.115 2.645 ( -0.681 -0.681 2.326) 2.517 2.702 ( -1.554 -1.554 2.429) 3.275 2.729 ( 3.110 3.110 2.740) 5.182 2.772 ( -3.268 -3.268 -1.493) 4.857 2.794 ( -2.785 -2.785 -3.172) 5.057 2.795 ( -1.314 -1.314 9.239) 9.424 2.895 ( -1.427 -1.427 9.030) 9.252 2.928 ( 0.144 0.144 2.097) 2.107 3.168 ( 0.889 0.889 -5.533) 5.674 3.286 ( 1.273 1.273 -5.540) 5.825 3.301 ( 0.870 0.870 -3.991) 4.176 3.374 ( 2.040 2.040 0.645) 2.956 3.436 ( 0.557 0.557 1.289) 1.510 3.558 ( 1.939 1.939 0.336) 2.762 3.641 ( -0.464 -0.464 0.817) 1.048 3.708 ( -1.209 -1.209 -0.495) 1.780 3.865 ( -0.976 -0.976 -0.199) 1.395 3.929 ( -1.954 -1.954 1.419) 3.106 4.019 ( 3.234 3.234 0.298) 4.583 4.027 ( 2.992 2.992 0.034) 4.232 4.108 ( 0.363 0.363 -0.451) 0.683 4.112 ( 0.181 0.181 -0.320) 0.410 4.116 ( -0.001 -0.001 -0.140) 0.140 4.128 ( -1.009 -1.009 -1.465) 2.045 4.290 ( -0.833 -0.833 0.338) 1.226 4.308 ( -1.414 -1.414 -0.303) 2.022 4.319 ( -1.787 -1.787 0.087) 2.529 4.339 ( -2.536 -2.536 -1.101) 3.752 5.060 ( 0.465 0.465 -0.382) 0.760 5.075 ( 0.230 0.230 -0.397) 0.513 5.244 ( 0.767 0.767 1.721) 2.034 5.284 ( -1.121 -1.121 2.329) 2.817 5.360 ( -0.714 -0.714 0.087) 1.014 5.375 ( -0.740 -0.740 -0.132) 1.054 5.381 ( -1.245 -1.245 0.138) 1.766 5.397 ( -1.514 -1.514 -0.640) 2.234 5.738 ( 0.204 0.204 -0.339) 0.444 5.749 ( 0.369 0.369 -0.945) 1.080 5.903 ( -0.458 -0.458 5.708) 5.745 5.961 ( -0.243 -0.243 6.315) 6.324 6.615 ( 0.105 0.105 -8.151) 8.153 6.717 ( -0.688 -0.688 -9.403) 9.453 6.965 ( 0.326 0.326 0.241) 0.521 6.970 ( 0.380 0.380 5.843) 5.868 7.018 ( -1.471 -1.471 1.561) 2.601 7.068 ( -0.771 -0.771 1.588) 1.927 7.092 ( 0.159 0.159 -0.547) 0.591 7.106 ( -0.384 -0.384 -0.110) 0.555 7.318 ( -0.255 -0.255 1.224) 1.276 7.354 ( -1.871 -1.871 1.096) 2.864 7.484 ( 0.061 0.061 -1.226) 1.229 7.497 ( -0.297 -0.297 -2.147) 2.188 7.623 ( 0.398 0.398 -0.155) 0.585 7.660 ( -0.925 -0.925 -0.049) 1.310 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.866 ( -0.000 1.391 7.583) 7.710 0.936 ( 0.000 4.047 -1.219) 4.226 0.971 ( 0.000 8.062 0.966) 8.119 1.007 ( 0.000 -2.933 -4.707) 5.546 1.043 ( -0.000 3.759 1.482) 4.040 1.068 ( 0.000 5.222 -1.407) 5.408 1.110 ( -0.000 4.434 -0.617) 4.477 1.119 ( 0.000 2.160 5.939) 6.320 1.238 ( -0.000 1.437 -2.860) 3.201 1.255 ( -0.000 2.539 -3.126) 4.027 1.418 ( 0.000 3.693 0.892) 3.799 1.432 ( -0.000 3.517 -1.580) 3.856 1.542 ( 0.000 1.629 3.985) 4.305 1.542 ( -0.000 1.443 2.818) 3.166 1.694 ( 0.000 -0.891 4.092) 4.188 1.697 ( -0.000 -1.482 3.999) 4.264 1.712 ( 0.000 -4.392 2.754) 5.184 1.777 ( 0.000 -8.474 5.014) 9.846 1.811 ( 0.000 -7.804 -2.866) 8.314 1.862 ( 0.000 -3.841 -4.594) 5.988 1.886 ( 0.000 0.922 -14.480) 14.510 1.929 ( 0.000 -0.148 -2.259) 2.264 1.947 ( 0.000 0.260 -3.264) 3.274 1.999 ( 0.000 -3.902 2.439) 4.602 2.084 ( 0.000 0.874 3.017) 3.141 2.109 ( -0.000 -0.744 -10.716) 10.742 2.284 ( 0.000 1.016 -2.417) 2.621 2.326 ( -0.000 1.518 -1.225) 1.950 2.357 ( 0.000 3.970 1.737) 4.333 2.370 ( -0.000 -0.975 0.816) 1.272 2.414 ( -0.000 1.256 0.599) 1.391 2.437 ( 0.000 -1.551 1.442) 2.118 2.540 ( -0.000 2.301 0.241) 2.314 2.542 ( 0.000 2.148 0.165) 2.155 2.617 ( -0.000 0.748 -2.196) 2.320 2.622 ( 0.000 -0.284 -2.999) 3.013 2.661 ( -0.000 -0.690 2.254) 2.357 2.674 ( 0.000 1.326 2.439) 2.776 2.734 ( 0.000 -2.579 -0.131) 2.582 2.745 ( -0.000 -3.966 -1.497) 4.239 2.777 ( 0.000 -2.459 9.723) 10.029 2.790 ( -0.000 0.249 7.124) 7.128 2.899 ( -0.000 2.231 0.877) 2.397 2.900 ( 0.000 1.667 4.827) 5.107 3.219 ( 0.000 -2.185 -5.517) 5.934 3.221 ( -0.000 -2.749 -8.451) 8.887 3.362 ( -0.000 4.541 0.052) 4.541 3.377 ( 0.000 3.858 0.272) 3.868 3.460 ( 0.000 3.451 1.274) 3.678 3.553 ( 0.000 4.014 0.285) 4.024 3.662 ( 0.000 -2.964 0.244) 2.974 3.693 ( 0.000 -2.509 -0.216) 2.518 3.840 ( 0.000 -3.530 1.437) 3.812 3.903 ( 0.000 -2.251 1.164) 2.534 4.062 ( -0.000 0.678 0.243) 0.720 4.064 ( 0.000 0.701 0.293) 0.760 4.099 ( -0.000 2.846 -0.646) 2.918 4.106 ( 0.000 2.303 -0.521) 2.361 4.122 ( 0.000 0.796 -1.245) 1.478 4.128 ( 0.000 0.426 -0.902) 0.997 4.289 ( 0.000 -1.994 0.044) 1.994 4.291 ( -0.000 -2.163 0.086) 2.165 4.298 ( 0.000 -1.950 -0.355) 1.982 4.302 ( -0.000 -2.285 -0.371) 2.315 5.067 ( 0.000 0.388 -0.343) 0.518 5.077 ( 0.000 0.532 -0.400) 0.665 5.261 ( 0.000 0.085 2.073) 2.074 5.263 ( -0.000 0.033 1.955) 1.956 5.354 ( 0.000 -0.993 0.093) 0.997 5.363 ( -0.000 -1.391 0.410) 1.450 5.371 ( 0.000 -1.540 -0.560) 1.639 5.378 ( -0.000 -1.791 -0.243) 1.808 5.740 ( 0.000 0.363 -0.271) 0.453 5.753 ( 0.000 0.491 -0.860) 0.990 5.898 ( 0.000 -0.306 5.352) 5.361 5.959 ( 0.000 0.359 5.463) 5.474 6.615 ( 0.000 -0.485 -8.068) 8.083 6.710 ( 0.000 0.975 -10.020) 10.067 6.973 ( 0.000 -0.237 5.953) 5.957 6.982 ( 0.000 -0.867 0.754) 1.149 6.991 ( -0.000 -1.626 0.361) 1.666 7.059 ( 0.000 0.241 2.935) 2.944 7.098 ( 0.000 -0.149 -0.433) 0.457 7.098 ( -0.000 -0.216 -0.445) 0.494 7.323 ( 0.000 -1.100 1.161) 1.600 7.326 ( -0.000 -1.298 1.197) 1.766 7.489 ( 0.000 -0.356 -1.505) 1.546 7.489 ( -0.000 -0.376 -1.461) 1.509 7.630 ( 0.000 -0.271 -0.155) 0.312 7.646 ( -0.000 -0.103 -0.145) 0.178 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.885 ( 0.000 0.000 6.613) 6.613 0.966 ( 0.000 0.000 -5.791) 5.791 0.966 ( 0.000 0.000 -5.791) 5.791 1.071 ( 0.000 0.000 0.756) 0.756 1.071 ( 0.000 0.000 0.756) 0.756 1.154 ( 0.000 0.000 -1.150) 1.150 1.154 ( 0.000 0.000 -1.150) 1.150 1.166 ( 0.000 0.000 9.676) 9.676 1.279 ( 0.000 0.000 -1.931) 1.931 1.279 ( 0.000 0.000 -1.931) 1.931 1.513 ( 0.000 0.000 -0.682) 0.682 1.513 ( 0.000 0.000 -0.682) 0.682 1.529 ( -0.000 -0.000 1.524) 1.524 1.566 ( 0.000 0.000 3.300) 3.300 1.621 ( 0.000 0.000 2.666) 2.666 1.621 ( 0.000 0.000 2.666) 2.666 1.673 ( -0.000 -0.000 -4.596) 4.596 1.709 ( 0.000 0.000 8.329) 8.329 1.709 ( 0.000 0.000 8.329) 8.329 1.792 ( 0.000 0.000 -5.438) 5.438 1.893 ( 0.000 0.000 -14.442) 14.442 1.936 ( 0.000 0.000 4.369) 4.369 1.958 ( 0.000 0.000 -2.523) 2.523 1.958 ( 0.000 0.000 -2.523) 2.523 2.092 ( 0.000 0.000 2.418) 2.418 2.097 ( 0.000 0.000 -13.222) 13.222 2.293 ( 0.000 0.000 -0.989) 0.989 2.347 ( 0.000 0.000 -0.423) 0.423 2.347 ( 0.000 0.000 -0.423) 0.423 2.408 ( 0.000 0.000 -0.287) 0.287 2.418 ( 0.000 0.000 3.003) 3.003 2.448 ( 0.000 0.000 0.635) 0.635 2.578 ( 0.000 0.000 0.083) 0.083 2.578 ( 0.000 0.000 0.083) 0.083 2.607 ( 0.000 0.000 -0.172) 0.172 2.624 ( 0.000 0.000 -2.440) 2.440 2.624 ( 0.000 0.000 -2.440) 2.440 2.647 ( 0.000 0.000 -0.138) 0.138 2.729 ( 0.000 0.000 -1.634) 1.634 2.729 ( 0.000 0.000 -1.634) 1.634 2.750 ( 0.000 0.000 10.935) 10.935 2.789 ( 0.000 0.000 12.247) 12.247 2.928 ( 0.000 0.000 2.282) 2.282 2.928 ( 0.000 0.000 2.282) 2.282 3.185 ( 0.000 0.000 -8.139) 8.139 3.189 ( 0.000 0.000 -6.161) 6.161 3.421 ( 0.000 0.000 1.010) 1.010 3.421 ( 0.000 0.000 1.010) 1.010 3.519 ( 0.000 0.000 0.637) 0.637 3.606 ( -0.000 -0.000 0.132) 0.132 3.606 ( 0.000 0.000 0.132) 0.132 3.653 ( 0.000 0.000 -1.128) 1.128 3.792 ( 0.000 0.000 2.416) 2.416 3.873 ( 0.000 0.000 1.415) 1.415 4.071 ( 0.000 0.000 0.183) 0.183 4.073 ( 0.000 0.000 0.198) 0.198 4.128 ( 0.000 0.000 -1.775) 1.775 4.130 ( 0.000 0.000 -1.830) 1.830 4.135 ( 0.000 0.000 -0.172) 0.172 4.137 ( 0.000 0.000 -0.158) 0.158 4.265 ( 0.000 0.000 -0.054) 0.054 4.265 ( 0.000 0.000 -0.054) 0.054 4.275 ( 0.000 0.000 -0.087) 0.087 4.275 ( 0.000 0.000 -0.087) 0.087 5.071 ( 0.000 0.000 -0.318) 0.318 5.083 ( 0.000 0.000 -0.390) 0.390 5.262 ( 0.000 0.000 2.156) 2.156 5.264 ( 0.000 0.000 2.009) 2.009 5.343 ( 0.000 0.000 0.065) 0.065 5.343 ( 0.000 0.000 0.065) 0.065 5.357 ( 0.000 0.000 -0.134) 0.134 5.357 ( 0.000 0.000 -0.134) 0.134 5.744 ( 0.000 0.000 -0.144) 0.144 5.758 ( 0.000 0.000 -0.713) 0.713 5.895 ( 0.000 0.000 4.843) 4.843 5.963 ( 0.000 0.000 5.076) 5.076 6.610 ( 0.000 0.000 -8.099) 8.099 6.720 ( 0.000 0.000 -10.639) 10.639 6.971 ( 0.000 0.000 0.297) 0.297 6.971 ( 0.000 0.000 0.297) 0.297 6.972 ( -0.000 -0.000 6.848) 6.848 7.062 ( 0.000 0.000 3.581) 3.581 7.095 ( 0.000 0.000 -0.593) 0.593 7.095 ( 0.000 0.000 -0.593) 0.593 7.312 ( 0.000 0.000 1.141) 1.141 7.312 ( 0.000 0.000 1.141) 1.141 7.484 ( 0.000 0.000 -1.254) 1.254 7.484 ( 0.000 0.000 -1.254) 1.254 7.627 ( 0.000 0.000 -0.249) 0.249 7.645 ( 0.000 0.000 -0.213) 0.213 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.361 ( -0.000 -0.000 -0.000) 0.000 0.361 ( -0.000 0.000 -0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.499 ( -0.000 -0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 -0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.639 ( -0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 -0.000) 0.000 1.684 ( 0.000 0.000 -0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( -0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( -0.000 -0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 -0.000) 0.000 2.157 ( 0.000 -0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.202 ( -0.000 -0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.605 ( -0.000 0.000 0.000) 0.000 2.613 ( -0.000 -0.000 0.000) 0.000 2.665 ( 0.000 -0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.867 ( -0.000 -0.000 0.000) 0.000 2.871 ( 0.000 0.000 -0.000) 0.000 2.871 ( 0.000 -0.000 -0.000) 0.000 2.942 ( 0.000 0.000 -0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.188 ( -0.000 -0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.405 ( -0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.569 ( -0.000 0.000 0.000) 0.000 3.695 ( 0.000 -0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.719 ( -0.000 -0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.405 ( -0.000 0.000 0.000) 0.000 5.405 ( -0.000 -0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 -0.000) 0.000 5.414 ( 0.000 0.000 -0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 6.492 ( -0.000 -0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.948 ( -0.000 -0.000 0.000) 0.000 6.973 ( 0.000 -0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.198 ( -0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 -0.000 0.000) 0.000 7.455 ( -0.000 -0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.471 ( 8.666 0.000 -0.000) 8.666 0.558 ( 5.316 0.000 0.000) 5.316 0.596 ( 16.925 0.000 -0.000) 16.925 0.642 ( 11.352 0.000 0.000) 11.352 0.985 ( -1.425 0.000 0.000) 1.425 1.042 ( 3.433 0.000 0.000) 3.433 1.056 ( 0.596 0.000 -0.000) 0.596 1.186 ( -4.143 0.000 0.000) 4.143 1.256 ( -4.152 0.000 0.000) 4.152 1.268 ( 3.164 0.000 -0.000) 3.164 1.345 ( -3.085 0.000 0.000) 3.085 1.345 ( -4.504 0.000 0.000) 4.504 1.407 ( 7.811 0.000 -0.000) 7.811 1.422 ( -0.277 0.000 0.000) 0.277 1.580 ( 2.937 0.000 0.000) 2.937 1.653 ( 0.792 0.000 0.000) 0.792 1.692 ( 0.979 0.000 0.000) 0.979 1.720 ( 6.320 0.000 0.000) 6.320 1.824 ( 0.686 0.000 0.000) 0.686 1.848 ( 0.695 0.000 0.000) 0.695 1.849 ( 0.471 0.000 0.000) 0.471 1.891 ( 5.990 0.000 0.000) 5.990 2.036 ( -1.605 0.000 0.000) 1.605 2.086 ( -1.088 0.000 -0.000) 1.088 2.112 ( -2.405 0.000 0.000) 2.405 2.145 ( -1.773 0.000 0.000) 1.773 2.239 ( 2.062 0.000 0.000) 2.062 2.242 ( 1.412 0.000 0.000) 1.412 2.264 ( 4.212 0.000 0.000) 4.212 2.418 ( -2.065 0.000 0.000) 2.065 2.513 ( -4.194 0.000 -0.000) 4.194 2.515 ( -5.644 0.000 0.000) 5.644 2.554 ( -3.956 0.000 0.000) 3.956 2.589 ( -0.314 0.000 0.000) 0.314 2.634 ( -2.962 0.000 0.000) 2.962 2.717 ( -0.647 0.000 0.000) 0.647 2.741 ( -4.504 0.000 0.000) 4.504 2.791 ( 4.317 0.000 -0.000) 4.317 2.796 ( -2.727 0.000 0.000) 2.727 2.812 ( -0.036 0.000 0.000) 0.036 2.878 ( 0.546 0.000 -0.000) 0.546 2.878 ( 0.124 0.000 0.000) 0.124 2.966 ( 2.313 0.000 -0.000) 2.313 2.981 ( 7.662 0.000 0.000) 7.662 2.999 ( -0.268 0.000 0.000) 0.268 3.169 ( -0.006 0.000 0.000) 0.006 3.256 ( -1.337 0.000 0.000) 1.337 3.332 ( -6.175 0.000 0.000) 6.175 3.519 ( -2.387 0.000 0.000) 2.387 3.524 ( -3.705 0.000 0.000) 3.705 3.695 ( 0.275 0.000 0.000) 0.275 3.720 ( -0.116 0.000 0.000) 0.116 3.759 ( 3.330 0.000 0.000) 3.330 3.789 ( 6.001 0.000 -0.000) 6.001 3.791 ( 5.824 0.000 0.000) 5.824 3.978 ( -0.132 0.000 0.000) 0.132 4.102 ( -2.332 0.000 0.000) 2.332 4.124 ( -1.635 0.000 0.000) 1.635 4.154 ( 1.260 0.000 0.000) 1.260 4.174 ( 1.903 0.000 -0.000) 1.903 4.332 ( 0.599 0.000 0.000) 0.599 4.348 ( 1.948 0.000 0.000) 1.948 4.374 ( -1.175 0.000 0.000) 1.175 4.388 ( -0.120 0.000 0.000) 0.120 5.040 ( 0.131 0.000 0.000) 0.131 5.059 ( 0.050 0.000 0.000) 0.050 5.221 ( 0.396 0.000 0.000) 0.396 5.393 ( -1.801 0.000 0.000) 1.801 5.399 ( -0.422 0.000 0.000) 0.422 5.408 ( 0.274 0.000 0.000) 0.274 5.414 ( -0.109 0.000 -0.000) 0.109 5.418 ( 0.310 0.000 0.000) 0.310 5.725 ( -0.211 0.000 0.000) 0.211 5.731 ( -0.117 0.000 0.000) 0.117 5.973 ( 0.251 0.000 0.000) 0.251 6.342 ( -13.077 0.000 0.000) 13.077 6.496 ( 0.459 0.000 0.000) 0.459 6.807 ( -8.877 0.000 0.000) 8.877 6.952 ( 1.598 0.000 0.000) 1.598 6.980 ( 0.713 0.000 0.000) 0.713 7.002 ( 3.788 0.000 0.000) 3.788 7.074 ( 0.422 0.000 0.000) 0.422 7.109 ( 0.754 0.000 0.000) 0.754 7.173 ( -2.195 0.000 0.000) 2.195 7.348 ( 0.508 0.000 0.000) 0.508 7.392 ( 3.491 0.000 0.000) 3.491 7.448 ( -0.776 0.000 0.000) 0.776 7.459 ( 0.374 0.000 0.000) 0.374 7.602 ( 0.444 0.000 0.000) 0.444 7.721 ( -1.371 0.000 0.000) 1.371 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.653 ( 8.317 0.000 -0.000) 8.317 0.698 ( 7.918 0.000 0.000) 7.918 0.863 ( 6.822 0.000 0.000) 6.822 0.903 ( 10.654 0.000 0.000) 10.654 0.940 ( -0.894 0.000 0.000) 0.894 1.062 ( -7.173 0.000 0.000) 7.173 1.100 ( 0.008 0.000 0.000) 0.008 1.122 ( 5.559 0.000 -0.000) 5.559 1.206 ( 1.309 0.000 0.000) 1.309 1.221 ( -6.855 0.000 -0.000) 6.855 1.295 ( -1.293 0.000 0.000) 1.293 1.300 ( -1.064 0.000 0.000) 1.064 1.477 ( 5.353 0.000 0.000) 5.353 1.566 ( 5.850 0.000 0.000) 5.850 1.663 ( 0.519 0.000 0.000) 0.519 1.664 ( 4.909 0.000 0.000) 4.909 1.709 ( 0.406 0.000 0.000) 0.406 1.834 ( -2.419 0.000 0.000) 2.419 1.836 ( 1.594 0.000 0.000) 1.594 1.838 ( 0.467 0.000 -0.000) 0.467 1.896 ( 6.539 0.000 -0.000) 6.539 2.012 ( 4.669 0.000 0.000) 4.669 2.023 ( 0.994 0.000 0.000) 0.994 2.071 ( -0.417 0.000 -0.000) 0.417 2.076 ( -0.923 0.000 0.000) 0.923 2.090 ( -2.172 0.000 0.000) 2.172 2.204 ( -5.272 0.000 0.000) 5.272 2.242 ( -3.485 0.000 0.000) 3.485 2.365 ( 5.640 0.000 0.000) 5.640 2.417 ( -1.947 0.000 0.000) 1.947 2.434 ( 2.841 0.000 0.000) 2.841 2.474 ( -1.949 0.000 0.000) 1.949 2.474 ( -0.198 0.000 0.000) 0.198 2.547 ( -5.286 0.000 0.000) 5.286 2.595 ( 1.014 0.000 0.000) 1.014 2.628 ( -5.768 0.000 0.000) 5.768 2.671 ( -8.058 0.000 0.000) 8.058 2.684 ( -2.235 0.000 -0.000) 2.235 2.820 ( 1.016 0.000 0.000) 1.016 2.856 ( 1.422 0.000 0.000) 1.422 2.889 ( 0.692 0.000 0.000) 0.692 2.890 ( 0.541 0.000 0.000) 0.541 3.005 ( 1.107 0.000 -0.000) 1.107 3.036 ( 4.368 0.000 0.000) 4.368 3.116 ( 4.583 0.000 0.000) 4.583 3.188 ( 0.146 0.000 0.000) 0.146 3.189 ( -6.778 0.000 -0.000) 6.778 3.227 ( -1.441 0.000 0.000) 1.441 3.447 ( -2.785 0.000 0.000) 2.785 3.473 ( -2.080 0.000 0.000) 2.080 3.703 ( 0.427 0.000 0.000) 0.427 3.714 ( -0.318 0.000 0.000) 0.318 3.841 ( 4.439 0.000 0.000) 4.439 3.927 ( 6.703 0.000 -0.000) 6.703 3.932 ( 6.919 0.000 0.000) 6.919 3.983 ( 0.693 0.000 0.000) 0.693 4.038 ( -3.380 0.000 0.000) 3.380 4.083 ( -1.928 0.000 0.000) 1.928 4.151 ( -1.482 0.000 0.000) 1.482 4.175 ( -2.277 0.000 0.000) 2.277 4.347 ( 0.858 0.000 0.000) 0.858 4.350 ( -0.836 0.000 -0.000) 0.836 4.372 ( -0.198 0.000 0.000) 0.198 4.379 ( -0.661 0.000 0.000) 0.661 5.045 ( 0.278 0.000 0.000) 0.278 5.058 ( -0.205 0.000 0.000) 0.205 5.239 ( 1.435 0.000 0.000) 1.435 5.342 ( -2.962 0.000 0.000) 2.962 5.394 ( -0.008 0.000 0.000) 0.008 5.409 ( -0.388 0.000 0.000) 0.388 5.415 ( 0.439 0.000 -0.000) 0.439 5.424 ( 0.197 0.000 0.000) 0.197 5.721 ( -0.119 0.000 0.000) 0.119 5.727 ( -0.301 0.000 0.000) 0.301 5.983 ( 0.813 0.000 0.000) 0.813 6.119 ( -7.779 0.000 0.000) 7.779 6.514 ( 1.345 0.000 0.000) 1.345 6.650 ( -6.047 0.000 0.000) 6.047 6.996 ( 2.583 0.000 0.000) 2.583 7.003 ( 1.546 0.000 0.000) 1.546 7.053 ( 1.141 0.000 0.000) 1.141 7.085 ( 0.505 0.000 0.000) 0.505 7.096 ( -1.622 0.000 0.000) 1.622 7.121 ( -2.474 0.000 -0.000) 2.474 7.363 ( 0.976 0.000 0.000) 0.976 7.422 ( -1.628 0.000 0.000) 1.628 7.448 ( 1.781 0.000 0.000) 1.781 7.467 ( 0.329 0.000 0.000) 0.329 7.617 ( 1.081 0.000 0.000) 1.081 7.685 ( -1.971 0.000 0.000) 1.971 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.804 ( -6.298 0.000 -0.000) 6.298 0.804 ( 6.298 0.000 0.000) 6.298 0.872 ( -8.615 0.000 0.000) 8.615 0.872 ( 8.615 0.000 -0.000) 8.615 1.056 ( -3.274 0.000 0.000) 3.274 1.056 ( 3.274 0.000 -0.000) 3.274 1.070 ( -7.779 0.000 0.000) 7.779 1.070 ( 7.779 0.000 0.000) 7.779 1.238 ( -4.721 0.000 0.000) 4.721 1.238 ( 4.721 0.000 0.000) 4.721 1.268 ( -2.483 0.000 -0.000) 2.483 1.268 ( 2.483 0.000 -0.000) 2.483 1.586 ( -3.713 0.000 0.000) 3.713 1.586 ( 3.713 0.000 0.000) 3.713 1.692 ( -1.964 0.000 0.000) 1.964 1.692 ( 1.964 0.000 0.000) 1.964 1.763 ( -4.278 0.000 -0.000) 4.278 1.763 ( 4.278 0.000 0.000) 4.278 1.841 ( -0.024 0.000 0.000) 0.024 1.841 ( 0.024 0.000 -0.000) 0.024 2.048 ( -5.287 0.000 -0.000) 5.287 2.048 ( 5.287 0.000 -0.000) 5.287 2.053 ( -0.615 0.000 0.000) 0.615 2.053 ( 0.615 0.000 0.000) 0.615 2.078 ( -2.748 0.000 0.000) 2.748 2.078 ( 2.748 0.000 0.000) 2.748 2.122 ( -5.521 0.000 0.000) 5.521 2.122 ( 5.521 0.000 0.000) 5.521 2.437 ( -3.493 0.000 -0.000) 3.493 2.437 ( 3.493 0.000 -0.000) 3.493 2.472 ( -0.430 0.000 0.000) 0.430 2.472 ( 0.430 0.000 0.000) 0.430 2.501 ( -4.590 0.000 0.000) 4.590 2.501 ( 4.590 0.000 0.000) 4.590 2.525 ( -2.214 0.000 0.000) 2.214 2.525 ( 2.214 0.000 0.000) 2.214 2.632 ( -2.487 0.000 0.000) 2.487 2.632 ( 2.487 0.000 -0.000) 2.487 2.852 ( -1.508 0.000 0.000) 1.508 2.852 ( 1.508 0.000 0.000) 1.508 2.897 ( -0.028 0.000 0.000) 0.028 2.897 ( 0.028 0.000 0.000) 0.028 3.058 ( -4.395 0.000 -0.000) 4.395 3.058 ( 4.395 0.000 0.000) 4.395 3.135 ( -4.664 0.000 0.000) 4.664 3.135 ( 4.664 0.000 0.000) 4.664 3.192 ( -2.187 0.000 0.000) 2.187 3.192 ( 2.187 0.000 -0.000) 2.187 3.436 ( -1.275 0.000 0.000) 1.275 3.436 ( 1.275 0.000 0.000) 1.275 3.709 ( -0.196 0.000 0.000) 0.196 3.709 ( 0.196 0.000 -0.000) 0.196 3.935 ( -4.395 0.000 0.000) 4.395 3.935 ( 4.395 0.000 0.000) 4.395 4.003 ( -0.646 0.000 0.000) 0.646 4.003 ( 0.646 0.000 0.000) 0.646 4.084 ( -5.983 0.000 0.000) 5.983 4.084 ( 5.983 0.000 0.000) 5.983 4.096 ( -3.497 0.000 0.000) 3.497 4.096 ( 3.497 0.000 -0.000) 3.497 4.351 ( -1.038 0.000 0.000) 1.038 4.351 ( 1.038 0.000 0.000) 1.038 4.364 ( -0.760 0.000 0.000) 0.760 4.364 ( 0.760 0.000 0.000) 0.760 5.052 ( -0.379 0.000 0.000) 0.379 5.052 ( 0.379 0.000 0.000) 0.379 5.282 ( -2.674 0.000 0.000) 2.674 5.282 ( 2.674 0.000 0.000) 2.674 5.399 ( -0.458 0.000 0.000) 0.458 5.399 ( 0.458 0.000 0.000) 0.458 5.423 ( -0.269 0.000 0.000) 0.269 5.423 ( 0.269 0.000 -0.000) 0.269 5.721 ( -0.187 0.000 0.000) 0.187 5.721 ( 0.187 0.000 0.000) 0.187 6.016 ( -2.779 0.000 0.000) 2.779 6.016 ( 2.779 0.000 0.000) 2.779 6.558 ( -3.126 0.000 0.000) 3.126 6.558 ( 3.126 0.000 0.000) 3.126 7.041 ( -1.907 0.000 0.000) 1.907 7.041 ( 1.907 0.000 0.000) 1.907 7.051 ( -2.606 0.000 -0.000) 2.606 7.051 ( 2.606 0.000 -0.000) 2.606 7.093 ( -0.389 0.000 0.000) 0.389 7.093 ( 0.389 0.000 0.000) 0.389 7.389 ( -1.487 0.000 0.000) 1.487 7.389 ( 1.487 0.000 0.000) 1.487 7.468 ( -0.321 0.000 0.000) 0.321 7.468 ( 0.321 0.000 0.000) 0.321 7.646 ( -1.736 0.000 0.000) 1.736 7.646 ( 1.736 0.000 0.000) 1.736 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.551 ( 7.642 7.642 -0.000) 10.807 0.636 ( 5.841 5.841 0.000) 8.261 0.712 ( 7.209 7.209 -0.000) 10.195 0.722 ( 9.579 9.579 0.000) 13.546 0.991 ( -0.170 -0.170 0.000) 0.241 1.051 ( 2.274 2.274 -0.000) 3.216 1.088 ( 1.951 1.951 -0.000) 2.759 1.189 ( -1.382 -1.382 0.000) 1.955 1.214 ( -2.897 -2.897 0.000) 4.096 1.240 ( -3.588 -3.588 0.000) 5.075 1.286 ( -1.177 -1.177 0.000) 1.665 1.380 ( -0.196 -0.196 0.000) 0.277 1.416 ( 1.518 1.518 0.000) 2.147 1.478 ( 5.715 5.715 0.000) 8.083 1.601 ( 2.168 2.168 0.000) 3.067 1.671 ( 1.316 1.316 0.000) 1.861 1.707 ( 1.234 1.234 0.000) 1.746 1.772 ( 4.681 4.681 -0.000) 6.620 1.831 ( -0.519 -0.519 0.000) 0.734 1.836 ( 0.626 0.626 0.000) 0.885 1.870 ( 0.562 0.562 0.000) 0.795 1.929 ( 3.523 3.523 0.000) 4.982 2.009 ( -2.108 -2.108 0.000) 2.981 2.057 ( -2.215 -2.215 -0.000) 3.133 2.067 ( -3.024 -3.024 0.000) 4.276 2.188 ( 2.057 2.057 0.000) 2.910 2.251 ( 1.328 1.328 0.000) 1.878 2.264 ( 0.825 0.825 0.000) 1.167 2.287 ( 2.760 2.760 0.000) 3.903 2.391 ( -1.656 -1.656 0.000) 2.342 2.461 ( -5.188 -5.188 -0.000) 7.336 2.486 ( -1.757 -1.757 0.000) 2.484 2.516 ( -3.675 -3.675 0.000) 5.197 2.592 ( 1.320 1.320 0.000) 1.867 2.612 ( -1.507 -1.507 0.000) 2.131 2.680 ( -3.429 -3.429 0.000) 4.850 2.730 ( -1.517 -1.517 0.000) 2.145 2.778 ( -2.668 -2.668 0.000) 3.774 2.790 ( -0.725 -0.725 -0.000) 1.025 2.804 ( 0.901 0.901 0.000) 1.275 2.868 ( -1.563 -1.563 0.000) 2.211 2.908 ( 1.447 1.447 -0.000) 2.046 2.991 ( -0.677 -0.677 -0.000) 0.958 2.994 ( 2.199 2.199 0.000) 3.109 3.039 ( 5.483 5.483 0.000) 7.753 3.165 ( 0.647 0.647 0.000) 0.915 3.275 ( -5.032 -5.032 -0.000) 7.116 3.281 ( 1.643 1.643 0.000) 2.324 3.489 ( -2.828 -2.828 0.000) 3.999 3.518 ( -0.211 -0.211 0.000) 0.298 3.695 ( -1.287 -1.287 -0.000) 1.819 3.696 ( 0.516 0.516 0.000) 0.730 3.794 ( 2.649 2.649 0.000) 3.746 3.843 ( 4.765 4.765 -0.000) 6.739 3.850 ( 4.679 4.679 0.000) 6.617 3.975 ( -0.163 -0.163 0.000) 0.231 4.118 ( -0.361 -0.361 0.000) 0.511 4.131 ( -0.456 -0.456 0.000) 0.645 4.138 ( -0.437 -0.437 0.000) 0.618 4.164 ( -0.365 -0.365 -0.000) 0.516 4.320 ( -0.318 -0.318 0.000) 0.449 4.363 ( -1.167 -1.167 0.000) 1.650 4.365 ( 0.718 0.718 0.000) 1.016 4.378 ( -0.726 -0.726 0.000) 1.026 5.042 ( 0.181 0.181 0.000) 0.256 5.062 ( 0.163 0.163 0.000) 0.230 5.227 ( 0.592 0.592 0.000) 0.838 5.377 ( -1.567 -1.567 0.000) 2.216 5.392 ( -0.608 -0.608 0.000) 0.860 5.403 ( -0.562 -0.562 -0.000) 0.795 5.407 ( -0.072 -0.072 0.000) 0.102 5.422 ( -0.077 -0.077 0.000) 0.109 5.725 ( 0.038 0.038 0.000) 0.054 5.732 ( 0.014 0.014 0.000) 0.020 5.975 ( 0.196 0.196 0.000) 0.277 6.236 ( -8.129 -8.129 0.000) 11.496 6.504 ( 0.577 0.577 0.000) 0.816 6.740 ( -5.309 -5.309 0.000) 7.508 6.948 ( 0.537 0.537 0.000) 0.759 6.988 ( 0.774 0.774 0.000) 1.094 7.041 ( 2.244 2.244 0.000) 3.173 7.077 ( 0.275 0.275 0.000) 0.389 7.104 ( -0.733 -0.733 0.000) 1.037 7.155 ( -1.629 -1.629 0.000) 2.304 7.342 ( -0.076 -0.076 0.000) 0.108 7.425 ( 2.185 2.185 0.000) 3.089 7.437 ( -1.111 -1.111 0.000) 1.571 7.462 ( 0.261 0.261 0.000) 0.369 7.605 ( 0.343 0.343 0.000) 0.484 7.709 ( -1.174 -1.174 0.000) 1.660 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.726 ( 8.050 6.844 -0.000) 10.567 0.766 ( 6.965 5.928 0.000) 9.146 0.894 ( 7.758 3.093 0.000) 8.352 0.915 ( 8.030 0.944 0.000) 8.085 0.964 ( -1.512 1.915 0.000) 2.440 1.086 ( -7.275 1.627 0.000) 7.454 1.088 ( -0.945 0.239 -0.000) 0.975 1.138 ( 3.056 1.398 -0.000) 3.361 1.188 ( -2.846 -2.420 0.000) 3.736 1.217 ( 5.073 0.156 -0.000) 5.075 1.223 ( -3.161 -2.932 0.000) 4.312 1.396 ( -0.059 5.112 0.000) 5.112 1.482 ( 4.452 0.520 0.000) 4.483 1.585 ( 3.211 2.131 0.000) 3.854 1.669 ( 4.178 0.564 0.000) 4.216 1.696 ( 1.432 2.849 0.000) 3.189 1.735 ( 1.093 2.276 0.000) 2.524 1.812 ( -1.535 -2.115 0.000) 2.613 1.841 ( -1.428 0.617 0.000) 1.556 1.845 ( 0.175 0.217 0.000) 0.278 1.909 ( 5.779 0.742 0.000) 5.827 1.980 ( -0.521 -3.597 0.000) 3.635 1.984 ( -0.459 -2.824 0.000) 2.861 2.015 ( -0.568 -3.038 -0.000) 3.090 2.022 ( 0.159 -3.454 0.000) 3.458 2.190 ( -0.534 6.194 -0.000) 6.217 2.231 ( -5.243 2.114 0.000) 5.653 2.292 ( -2.767 3.773 0.000) 4.679 2.340 ( 5.356 -1.852 -0.000) 5.667 2.361 ( -1.767 -4.852 0.000) 5.164 2.419 ( 3.930 -1.072 0.000) 4.073 2.456 ( -0.654 -1.613 0.000) 1.740 2.463 ( -0.637 -0.758 -0.000) 0.990 2.572 ( -3.271 1.275 0.000) 3.510 2.590 ( -3.816 -1.883 0.000) 4.255 2.633 ( 2.086 3.577 0.000) 4.141 2.676 ( -6.447 0.440 0.000) 6.462 2.693 ( -1.648 -0.536 0.000) 1.733 2.796 ( 1.233 -2.037 -0.000) 2.381 2.817 ( 0.140 -3.392 0.000) 3.395 2.837 ( -1.061 -4.218 0.000) 4.350 2.907 ( -1.482 2.223 0.000) 2.672 2.986 ( 0.715 -1.580 -0.000) 1.734 3.047 ( 2.737 0.420 0.000) 2.769 3.146 ( -2.637 -2.610 0.000) 3.710 3.170 ( 2.449 3.460 0.000) 4.239 3.181 ( -0.365 -0.421 -0.000) 0.557 3.296 ( -0.570 5.055 0.000) 5.087 3.439 ( -1.076 -0.286 0.000) 1.113 3.502 ( -1.644 2.595 0.000) 3.072 3.686 ( 0.597 -2.477 -0.000) 2.548 3.714 ( 0.771 0.513 0.000) 0.926 3.854 ( 3.225 1.060 0.000) 3.395 3.955 ( 3.663 2.039 -0.000) 4.192 3.960 ( 5.824 2.547 0.000) 6.356 3.977 ( 1.559 -0.054 0.000) 1.559 4.068 ( -2.958 2.259 0.000) 3.722 4.094 ( -2.153 0.981 0.000) 2.366 4.137 ( -0.862 -1.269 0.000) 1.534 4.151 ( -1.754 -2.060 0.000) 2.705 4.324 ( 0.595 -1.709 0.000) 1.809 4.336 ( -1.070 -1.343 -0.000) 1.717 4.360 ( -0.984 -1.628 -0.000) 1.902 4.362 ( -1.058 -1.209 0.000) 1.607 5.048 ( 0.400 0.354 0.000) 0.534 5.063 ( -0.105 0.391 0.000) 0.405 5.246 ( 1.283 0.653 0.000) 1.439 5.333 ( -2.520 -0.872 0.000) 2.666 5.382 ( -0.150 -1.011 0.000) 1.022 5.395 ( -0.275 -1.124 0.000) 1.157 5.405 ( -0.051 -0.865 0.000) 0.867 5.414 ( -0.572 -1.035 0.000) 1.182 5.726 ( 0.060 0.457 0.000) 0.461 5.731 ( -0.115 0.331 -0.000) 0.350 5.983 ( 0.651 0.013 0.000) 0.651 6.085 ( -5.614 -2.743 0.000) 6.248 6.521 ( 1.228 0.646 0.000) 1.387 6.633 ( -4.598 -1.559 0.000) 4.855 6.976 ( 2.046 -1.087 0.000) 2.317 7.012 ( 1.453 0.751 0.000) 1.636 7.070 ( 0.375 0.873 0.000) 0.950 7.073 ( -1.711 -1.420 0.000) 2.223 7.088 ( 0.317 -0.325 0.000) 0.454 7.116 ( -1.778 -0.449 -0.000) 1.833 7.349 ( 0.686 -1.011 0.000) 1.222 7.405 ( -1.813 -1.497 0.000) 2.351 7.460 ( 1.044 0.729 0.000) 1.274 7.468 ( 0.276 0.050 0.000) 0.280 7.617 ( 0.924 0.087 0.000) 0.928 7.678 ( -1.724 -0.733 0.000) 1.873 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.863 ( -4.546 5.303 -0.545) 7.006 0.863 ( 4.546 5.303 0.545) 7.006 0.922 ( -7.822 4.116 -0.108) 8.840 0.922 ( 7.822 4.116 0.108) 8.840 1.029 ( -1.403 -1.664 -1.080) 2.430 1.029 ( 1.403 -1.664 1.080) 2.430 1.080 ( -2.708 1.035 -3.120) 4.259 1.080 ( 2.708 1.035 3.120) 4.259 1.195 ( -0.699 -1.079 -1.226) 1.777 1.195 ( 0.699 -1.079 1.226) 1.777 1.345 ( -3.389 4.004 -1.503) 5.456 1.345 ( 3.389 4.004 1.503) 5.456 1.569 ( -3.744 -0.746 -0.069) 3.818 1.569 ( 3.744 -0.746 0.069) 3.818 1.735 ( -0.240 3.297 -2.972) 4.445 1.735 ( 0.240 3.297 2.972) 4.445 1.756 ( -2.851 -0.580 -0.739) 3.001 1.756 ( 2.851 -0.580 0.739) 3.001 1.832 ( -0.320 -1.092 -1.472) 1.861 1.832 ( 0.320 -1.092 1.472) 1.861 1.959 ( -0.010 -6.048 -1.014) 6.132 1.959 ( 0.010 -6.048 1.014) 6.132 2.012 ( -0.457 -3.031 -4.002) 5.041 2.012 ( 0.457 -3.031 4.002) 5.041 2.092 ( -6.516 0.480 -0.108) 6.534 2.092 ( 6.516 0.480 0.108) 6.534 2.211 ( -1.700 5.178 -1.336) 5.611 2.211 ( 1.700 5.178 1.336) 5.611 2.386 ( -0.521 -2.595 -2.283) 3.495 2.386 ( 0.521 -2.595 2.283) 3.495 2.467 ( -0.036 -1.224 -2.027) 2.368 2.467 ( 0.036 -1.224 2.027) 2.368 2.512 ( -3.651 -0.093 -0.065) 3.653 2.512 ( 3.651 -0.093 0.065) 3.653 2.548 ( -2.544 2.886 -0.885) 3.948 2.548 ( 2.544 2.886 0.885) 3.948 2.668 ( -0.544 2.504 -0.580) 2.627 2.668 ( 0.544 2.504 0.580) 2.627 2.816 ( -0.000 -4.196 -0.891) 4.289 2.816 ( 0.000 -4.196 0.891) 4.289 2.855 ( -1.525 -1.202 -1.519) 2.465 2.855 ( 1.525 -1.202 1.519) 2.465 3.031 ( -0.691 -2.586 -5.852) 6.435 3.031 ( 0.691 -2.586 5.852) 6.435 3.133 ( -0.760 -0.593 -4.789) 4.885 3.133 ( 0.760 -0.593 4.789) 4.885 3.257 ( -1.878 5.270 -1.191) 5.720 3.257 ( 1.878 5.270 1.191) 5.720 3.457 ( -0.714 2.044 -2.025) 2.964 3.457 ( 0.714 2.044 2.025) 2.964 3.710 ( -0.428 -0.402 -0.860) 1.042 3.710 ( 0.428 -0.402 0.860) 1.042 3.927 ( -2.153 -0.921 -1.157) 2.612 3.927 ( 2.153 -0.921 1.157) 2.612 4.032 ( -0.240 2.478 -0.321) 2.511 4.032 ( 0.240 2.478 0.321) 2.511 4.071 ( -2.473 -0.442 -0.334) 2.535 4.071 ( 2.473 -0.442 0.334) 2.535 4.103 ( -0.269 0.319 -0.695) 0.811 4.103 ( 0.269 0.319 0.695) 0.811 4.332 ( -0.571 -1.717 -0.064) 1.811 4.332 ( 0.571 -1.717 0.064) 1.811 4.342 ( -0.298 -1.994 -0.218) 2.028 4.342 ( 0.298 -1.994 0.218) 2.028 5.057 ( -0.205 0.489 -0.210) 0.570 5.057 ( 0.205 0.489 0.210) 0.570 5.282 ( -2.201 0.042 -0.008) 2.201 5.282 ( 2.201 0.042 0.008) 2.201 5.387 ( -0.128 -1.108 -0.531) 1.235 5.387 ( 0.128 -1.108 0.531) 1.235 5.406 ( -0.016 -1.563 -0.400) 1.614 5.406 ( 0.016 -1.563 0.400) 1.614 5.728 ( -0.032 0.579 -0.173) 0.605 5.728 ( 0.032 0.579 0.173) 0.605 6.009 ( -0.789 -0.594 -1.689) 1.956 6.009 ( 0.789 -0.594 1.689) 1.956 6.559 ( -0.956 0.111 -2.043) 2.258 6.559 ( 0.956 0.111 2.043) 2.258 7.023 ( -1.475 -1.688 -0.482) 2.293 7.023 ( 1.475 -1.688 0.482) 2.293 7.052 ( -0.309 0.373 -2.094) 2.149 7.052 ( 0.309 0.373 2.094) 2.149 7.097 ( -0.360 0.051 -0.048) 0.367 7.097 ( 0.360 0.051 0.048) 0.367 7.371 ( -1.233 -1.493 -0.145) 1.942 7.371 ( 1.233 -1.493 0.145) 1.942 7.470 ( -0.034 0.094 -0.107) 0.146 7.470 ( 0.034 0.094 0.107) 0.146 7.643 ( -1.178 -0.280 -0.272) 1.241 7.643 ( 1.178 -0.280 0.272) 1.241 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.884 ( 4.161 4.161 -0.000) 5.884 0.903 ( 8.684 8.684 0.000) 12.281 0.930 ( 0.737 0.737 0.000) 1.043 0.985 ( 0.485 0.485 0.000) 0.685 0.990 ( 5.681 5.681 0.000) 8.034 1.089 ( -1.714 -1.714 0.000) 2.424 1.131 ( 0.953 0.953 0.000) 1.348 1.163 ( -2.641 -2.641 -0.000) 3.735 1.175 ( 1.425 1.425 0.000) 2.015 1.183 ( 2.514 2.514 0.000) 3.555 1.238 ( 5.418 5.418 0.000) 7.662 1.491 ( 1.738 1.738 0.000) 2.458 1.497 ( 2.168 2.168 0.000) 3.066 1.633 ( 1.334 1.334 0.000) 1.886 1.689 ( 1.517 1.517 0.000) 2.145 1.735 ( -4.736 -4.736 0.000) 6.697 1.759 ( 2.946 2.946 -0.000) 4.166 1.787 ( 1.955 1.955 0.000) 2.764 1.833 ( -1.023 -1.023 0.000) 1.447 1.858 ( -0.385 -0.385 0.000) 0.544 1.877 ( -6.593 -6.593 0.000) 9.324 1.887 ( -3.468 -3.468 -0.000) 4.905 1.912 ( -0.704 -0.704 -0.000) 0.995 1.982 ( -1.093 -1.093 0.000) 1.546 1.999 ( 2.069 2.069 0.000) 2.927 2.192 ( -6.195 -6.195 -0.000) 8.761 2.268 ( 0.178 0.178 0.000) 0.251 2.322 ( 1.694 1.694 -0.000) 2.395 2.359 ( 4.604 4.604 0.000) 6.511 2.369 ( -0.716 -0.716 0.000) 1.013 2.380 ( 1.328 1.328 0.000) 1.877 2.440 ( -1.487 -1.487 0.000) 2.104 2.457 ( 2.557 2.557 -0.000) 3.616 2.573 ( -0.804 -0.804 0.000) 1.137 2.575 ( -0.201 -0.201 0.000) 0.284 2.650 ( -2.276 -2.276 0.000) 3.219 2.681 ( 0.000 0.000 0.000) 0.000 2.741 ( -3.276 -3.276 -0.000) 4.633 2.746 ( -2.696 -2.696 0.000) 3.812 2.752 ( 5.444 5.444 0.000) 7.699 2.758 ( -1.805 -1.805 0.000) 2.552 2.948 ( 0.278 0.278 0.000) 0.394 2.958 ( -0.617 -0.617 -0.000) 0.872 3.030 ( -2.415 -2.415 0.000) 3.416 3.081 ( -1.628 -1.628 0.000) 2.302 3.156 ( -2.166 -2.166 -0.000) 3.063 3.271 ( 5.395 5.395 0.000) 7.629 3.382 ( 2.341 2.341 0.000) 3.310 3.455 ( 1.976 1.976 0.000) 2.794 3.562 ( 1.771 1.771 0.000) 2.504 3.629 ( -1.682 -1.682 -0.000) 2.378 3.712 ( -0.727 -0.727 0.000) 1.028 3.869 ( 0.343 0.343 0.000) 0.485 3.946 ( -1.950 -1.950 -0.000) 2.757 4.024 ( 3.243 3.243 -0.000) 4.587 4.026 ( 3.119 3.119 0.000) 4.411 4.104 ( -0.419 -0.419 0.000) 0.592 4.106 ( -1.055 -1.055 -0.000) 1.492 4.109 ( 0.178 0.178 0.000) 0.251 4.115 ( -0.064 -0.064 0.000) 0.091 4.296 ( -0.792 -0.792 0.000) 1.120 4.302 ( -1.523 -1.523 0.000) 2.154 4.323 ( -1.749 -1.749 -0.000) 2.474 4.325 ( -2.160 -2.160 0.000) 3.054 5.058 ( 0.563 0.563 0.000) 0.797 5.070 ( 0.186 0.186 0.000) 0.262 5.263 ( 0.926 0.926 0.000) 1.309 5.309 ( -1.302 -1.302 0.000) 1.841 5.361 ( -0.732 -0.732 0.000) 1.035 5.373 ( -0.733 -0.733 0.000) 1.037 5.385 ( -0.951 -0.951 -0.000) 1.344 5.386 ( -1.491 -1.491 0.000) 2.109 5.736 ( 0.403 0.403 0.000) 0.570 5.738 ( 0.283 0.283 -0.000) 0.400 5.985 ( 0.263 0.263 0.000) 0.372 6.030 ( -2.281 -2.281 0.000) 3.225 6.538 ( 0.954 0.954 0.000) 1.349 6.595 ( -1.869 -1.869 0.000) 2.644 6.968 ( 0.351 0.351 0.000) 0.496 7.024 ( -0.789 -0.789 0.000) 1.115 7.042 ( -0.155 -0.155 0.000) 0.219 7.077 ( -0.265 -0.265 -0.000) 0.375 7.086 ( 0.138 0.138 0.000) 0.195 7.104 ( -0.633 -0.633 0.000) 0.896 7.334 ( -0.295 -0.295 0.000) 0.418 7.369 ( -1.808 -1.808 0.000) 2.557 7.469 ( 0.049 0.049 0.000) 0.069 7.469 ( 0.201 0.201 0.000) 0.285 7.623 ( 0.456 0.456 0.000) 0.645 7.658 ( -1.080 -1.080 0.000) 1.527 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.925 ( -0.062 -1.341 -1.340) 1.897 0.925 ( 0.062 -1.341 1.340) 1.897 1.016 ( -0.180 6.327 -3.202) 7.093 1.016 ( 0.180 6.327 3.202) 7.093 1.068 ( -0.181 4.060 -1.411) 4.301 1.068 ( 0.181 4.060 1.411) 4.301 1.110 ( -0.057 1.476 -7.113) 7.264 1.110 ( 0.057 1.476 7.113) 7.264 1.210 ( -0.067 2.783 -0.564) 2.840 1.210 ( 0.067 2.783 0.564) 2.840 1.418 ( -8.141 3.925 -0.036) 9.038 1.418 ( 8.141 3.925 0.036) 9.038 1.571 ( -4.791 0.631 -0.052) 4.832 1.571 ( 4.791 0.631 0.052) 4.832 1.718 ( -0.451 -3.888 -0.796) 3.994 1.718 ( 0.451 -3.888 0.796) 3.994 1.788 ( -1.305 -4.695 -0.013) 4.873 1.788 ( 1.305 -4.695 0.013) 4.873 1.806 ( -0.030 2.630 -6.893) 7.378 1.806 ( 0.030 2.630 6.893) 7.378 1.836 ( -0.490 -2.825 -2.537) 3.828 1.836 ( 0.490 -2.825 2.537) 3.828 1.948 ( -0.332 -2.647 -5.405) 6.027 1.948 ( 0.332 -2.647 5.405) 6.027 2.073 ( -2.058 -2.125 -3.073) 4.265 2.073 ( 2.058 -2.125 3.073) 4.265 2.291 ( -0.895 2.700 -2.367) 3.700 2.291 ( 0.895 2.700 2.367) 3.700 2.379 ( -1.629 1.216 -0.465) 2.086 2.379 ( 1.629 1.216 0.465) 2.086 2.434 ( -0.126 -1.192 -1.557) 1.965 2.434 ( 0.126 -1.192 1.557) 1.965 2.527 ( -3.111 1.837 -0.018) 3.613 2.527 ( 3.111 1.837 0.018) 3.613 2.594 ( -1.931 0.555 -0.019) 2.009 2.594 ( 1.931 0.555 0.019) 2.009 2.688 ( -0.553 -1.713 -1.079) 2.099 2.688 ( 0.553 -1.713 1.079) 2.099 2.726 ( -1.161 -2.238 -0.101) 2.524 2.726 ( 1.161 -2.238 0.101) 2.524 2.885 ( -3.561 3.692 -1.905) 5.472 2.885 ( 3.561 3.692 1.905) 5.472 2.973 ( -0.207 -2.493 -6.569) 7.029 2.973 ( 0.207 -2.493 6.569) 7.029 3.102 ( -0.560 -2.393 -3.786) 4.514 3.102 ( 0.560 -2.393 3.786) 4.514 3.369 ( -2.956 5.075 -0.309) 5.881 3.369 ( 2.956 5.075 0.309) 5.881 3.516 ( -1.176 3.413 -3.394) 4.955 3.516 ( 1.176 3.413 3.394) 4.955 3.673 ( -2.388 -3.281 -0.627) 4.106 3.673 ( 2.388 -3.281 0.627) 4.106 3.894 ( -0.756 -2.073 -2.362) 3.232 3.894 ( 0.756 -2.073 2.362) 3.232 4.066 ( -0.014 0.709 -0.140) 0.723 4.066 ( 0.014 0.709 0.140) 0.723 4.093 ( -0.062 1.609 -0.280) 1.634 4.093 ( 0.062 1.609 0.280) 1.634 4.114 ( -0.006 1.092 -0.364) 1.151 4.114 ( 0.006 1.092 0.364) 1.151 4.291 ( -0.580 -2.068 -0.021) 2.147 4.291 ( 0.580 -2.068 0.021) 2.147 4.296 ( -0.547 -2.008 -0.104) 2.084 4.296 ( 0.547 -2.008 0.104) 2.084 5.068 ( -0.089 0.493 -0.397) 0.639 5.068 ( 0.089 0.493 0.397) 0.639 5.284 ( -1.114 0.106 -0.008) 1.119 5.284 ( 1.114 0.106 0.008) 1.119 5.360 ( -0.232 -1.310 -0.462) 1.408 5.360 ( 0.232 -1.310 0.462) 1.408 5.371 ( -0.073 -1.440 -0.403) 1.497 5.371 ( 0.073 -1.440 0.403) 1.497 5.741 ( -0.002 0.531 -0.316) 0.618 5.741 ( 0.002 0.531 0.316) 0.618 5.997 ( -0.109 -0.468 -2.895) 2.935 5.997 ( 0.109 -0.468 2.895) 2.935 6.561 ( -0.171 0.088 -3.688) 3.693 6.561 ( 0.171 0.088 3.688) 3.693 6.989 ( -1.568 -1.327 -0.033) 2.054 6.989 ( 1.568 -1.327 0.033) 2.054 7.061 ( -0.149 0.459 -2.599) 2.644 7.061 ( 0.149 0.459 2.599) 2.644 7.093 ( -0.463 -0.319 -0.005) 0.562 7.093 ( 0.463 -0.319 0.005) 0.562 7.340 ( -0.817 -1.256 -0.054) 1.499 7.340 ( 0.817 -1.256 0.054) 1.499 7.470 ( -0.032 -0.094 -0.031) 0.104 7.470 ( 0.032 -0.094 0.031) 0.104 7.637 ( -0.365 -0.268 -0.632) 0.778 7.637 ( 0.365 -0.268 0.632) 0.778 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.114 ( -0.000 -0.000 -13.875) 13.875 1.114 ( -0.000 -0.000 13.875) 13.875 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 -0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 -2.979) 2.979 1.574 ( 0.000 0.000 2.979) 2.979 1.647 ( -0.000 -0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 -5.501) 5.501 1.677 ( 0.000 0.000 5.501) 5.501 1.820 ( 0.000 0.000 -0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.858 ( -0.000 -0.000 -10.101) 10.101 1.858 ( -0.000 -0.000 10.101) 10.101 1.913 ( 0.000 0.000 -0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 -5.820) 5.820 2.043 ( 0.000 0.000 5.820) 5.820 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.350 ( -0.000 -0.000 -4.978) 4.978 2.350 ( -0.000 -0.000 4.978) 4.978 2.447 ( 0.000 0.000 -0.598) 0.598 2.447 ( 0.000 0.000 0.598) 0.598 2.567 ( -0.000 -0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 -1.691) 1.691 2.628 ( 0.000 0.000 1.691) 1.691 2.730 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 -4.852) 4.852 2.941 ( 0.000 0.000 4.852) 4.852 2.949 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 -3.598) 3.598 3.060 ( 0.000 0.000 3.598) 3.598 3.433 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 -4.733) 4.733 3.574 ( 0.000 0.000 4.733) 4.733 3.607 ( -0.000 -0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 -2.847) 2.847 3.866 ( 0.000 0.000 2.847) 2.847 4.074 ( 0.000 0.000 -0.134) 0.134 4.074 ( 0.000 0.000 0.134) 0.134 4.105 ( 0.000 0.000 -0.024) 0.024 4.105 ( 0.000 0.000 0.024) 0.024 4.134 ( 0.000 0.000 -0.108) 0.108 4.134 ( 0.000 0.000 0.108) 0.108 4.265 ( 0.000 0.000 -0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 -0.469) 0.469 5.074 ( 0.000 0.000 0.469) 0.469 5.285 ( 0.000 0.000 -0.003) 0.003 5.285 ( 0.000 0.000 0.003) 0.003 5.344 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 -0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 -0.365) 0.365 5.746 ( 0.000 0.000 0.365) 0.365 5.992 ( 0.000 0.000 -3.247) 3.247 5.992 ( 0.000 0.000 3.247) 3.247 6.562 ( 0.000 0.000 -4.248) 4.248 6.562 ( 0.000 0.000 4.248) 4.248 6.975 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 -2.898) 2.898 7.067 ( 0.000 0.000 2.898) 2.898 7.089 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 -0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.634 ( 0.000 0.000 -0.774) 0.774 7.634 ( 0.000 0.000 0.774) 0.774 =================== 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 3/12960 10.0 29.000 29.000 23.006 0.000 0.000 0.000 3/12960 20.0 8.540 8.540 7.456 0.000 0.000 0.000 3/12960 30.0 4.205 4.205 4.022 0.000 0.000 0.000 3/12960 40.0 2.702 2.702 2.782 0.000 0.000 0.000 3/12960 50.0 1.987 1.987 2.148 0.000 0.000 0.000 3/12960 60.0 1.577 1.577 1.759 0.000 0.000 0.000 3/12960 70.0 1.311 1.311 1.495 0.000 0.000 0.000 3/12960 80.0 1.125 1.125 1.303 0.000 0.000 0.000 3/12960 90.0 0.987 0.987 1.157 0.000 0.000 0.000 3/12960 100.0 0.880 0.880 1.041 0.000 0.000 0.000 3/12960 110.0 0.795 0.795 0.947 0.000 0.000 0.000 3/12960 120.0 0.726 0.726 0.869 0.000 0.000 0.000 3/12960 130.0 0.668 0.668 0.803 0.000 0.000 0.000 3/12960 140.0 0.618 0.618 0.747 0.000 0.000 0.000 3/12960 150.0 0.576 0.576 0.698 0.000 0.000 0.000 3/12960 160.0 0.539 0.539 0.655 0.000 0.000 0.000 3/12960 170.0 0.507 0.507 0.617 0.000 0.000 0.000 3/12960 180.0 0.479 0.479 0.584 0.000 0.000 0.000 3/12960 190.0 0.453 0.453 0.554 0.000 0.000 0.000 3/12960 200.0 0.430 0.430 0.527 0.000 0.000 0.000 3/12960 210.0 0.410 0.410 0.502 0.000 0.000 0.000 3/12960 220.0 0.391 0.391 0.480 0.000 0.000 0.000 3/12960 230.0 0.374 0.374 0.459 0.000 0.000 0.000 3/12960 240.0 0.358 0.358 0.440 0.000 0.000 0.000 3/12960 250.0 0.344 0.344 0.423 0.000 0.000 0.000 3/12960 260.0 0.331 0.331 0.407 0.000 0.000 0.000 3/12960 270.0 0.318 0.318 0.392 0.000 0.000 0.000 3/12960 280.0 0.307 0.307 0.378 0.000 0.000 0.000 3/12960 290.0 0.296 0.296 0.366 0.000 0.000 0.000 3/12960 300.0 0.287 0.287 0.354 0.000 0.000 0.000 3/12960 310.0 0.277 0.277 0.342 0.000 0.000 0.000 3/12960 320.0 0.269 0.269 0.332 0.000 0.000 0.000 3/12960 330.0 0.261 0.261 0.322 0.000 0.000 0.000 3/12960 340.0 0.253 0.253 0.313 0.000 0.000 0.000 3/12960 350.0 0.246 0.246 0.304 0.000 0.000 0.000 3/12960 360.0 0.239 0.239 0.295 0.000 0.000 0.000 3/12960 370.0 0.233 0.233 0.288 0.000 0.000 0.000 3/12960 380.0 0.226 0.226 0.280 0.000 0.000 0.000 3/12960 390.0 0.221 0.221 0.273 0.000 0.000 0.000 3/12960 400.0 0.215 0.215 0.266 0.000 0.000 0.000 3/12960 410.0 0.210 0.210 0.260 0.000 0.000 0.000 3/12960 420.0 0.205 0.205 0.254 0.000 0.000 0.000 3/12960 430.0 0.200 0.200 0.248 0.000 0.000 0.000 3/12960 440.0 0.196 0.196 0.242 0.000 0.000 0.000 3/12960 450.0 0.191 0.191 0.237 0.000 0.000 0.000 3/12960 460.0 0.187 0.187 0.232 0.000 0.000 0.000 3/12960 470.0 0.183 0.183 0.227 0.000 0.000 0.000 3/12960 480.0 0.179 0.179 0.222 0.000 0.000 0.000 3/12960 490.0 0.176 0.176 0.218 0.000 0.000 0.000 3/12960 500.0 0.172 0.172 0.214 0.000 0.000 0.000 3/12960 510.0 0.169 0.169 0.209 0.000 0.000 0.000 3/12960 520.0 0.166 0.166 0.205 0.000 0.000 0.000 3/12960 530.0 0.163 0.163 0.202 0.000 0.000 0.000 3/12960 540.0 0.160 0.160 0.198 0.000 0.000 0.000 3/12960 550.0 0.157 0.157 0.194 0.000 0.000 0.000 3/12960 560.0 0.154 0.154 0.191 0.000 0.000 0.000 3/12960 570.0 0.151 0.151 0.188 0.000 0.000 0.000 3/12960 580.0 0.149 0.149 0.184 0.000 0.000 0.000 3/12960 590.0 0.146 0.146 0.181 0.000 0.000 0.000 3/12960 600.0 0.144 0.144 0.178 0.000 0.000 0.000 3/12960 610.0 0.141 0.141 0.175 0.000 0.000 0.000 3/12960 620.0 0.139 0.139 0.173 0.000 0.000 0.000 3/12960 630.0 0.137 0.137 0.170 0.000 0.000 0.000 3/12960 640.0 0.135 0.135 0.167 0.000 0.000 0.000 3/12960 650.0 0.133 0.133 0.165 0.000 0.000 0.000 3/12960 660.0 0.131 0.131 0.162 0.000 0.000 0.000 3/12960 670.0 0.129 0.129 0.160 0.000 0.000 0.000 3/12960 680.0 0.127 0.127 0.158 0.000 0.000 0.000 3/12960 690.0 0.125 0.125 0.155 0.000 0.000 0.000 3/12960 700.0 0.123 0.123 0.153 0.000 0.000 0.000 3/12960 710.0 0.121 0.121 0.151 0.000 0.000 0.000 3/12960 720.0 0.120 0.120 0.149 0.000 0.000 0.000 3/12960 730.0 0.118 0.118 0.147 0.000 0.000 0.000 3/12960 740.0 0.117 0.117 0.145 0.000 0.000 0.000 3/12960 750.0 0.115 0.115 0.143 0.000 0.000 0.000 3/12960 760.0 0.114 0.114 0.141 0.000 0.000 0.000 3/12960 770.0 0.112 0.112 0.139 0.000 0.000 0.000 3/12960 780.0 0.111 0.111 0.137 0.000 0.000 0.000 3/12960 790.0 0.109 0.109 0.136 0.000 0.000 0.000 3/12960 800.0 0.108 0.108 0.134 0.000 0.000 0.000 3/12960 810.0 0.107 0.107 0.132 0.000 0.000 0.000 3/12960 820.0 0.105 0.105 0.131 0.000 0.000 0.000 3/12960 830.0 0.104 0.104 0.129 0.000 0.000 0.000 3/12960 840.0 0.103 0.103 0.128 0.000 0.000 0.000 3/12960 850.0 0.102 0.102 0.126 0.000 0.000 0.000 3/12960 860.0 0.100 0.100 0.125 0.000 0.000 0.000 3/12960 870.0 0.099 0.099 0.123 0.000 0.000 0.000 3/12960 880.0 0.098 0.098 0.122 0.000 0.000 0.000 3/12960 890.0 0.097 0.097 0.121 0.000 0.000 0.000 3/12960 900.0 0.096 0.096 0.119 0.000 0.000 0.000 3/12960 910.0 0.095 0.095 0.118 0.000 0.000 0.000 3/12960 920.0 0.094 0.094 0.117 0.000 0.000 0.000 3/12960 930.0 0.093 0.093 0.115 0.000 0.000 0.000 3/12960 940.0 0.092 0.092 0.114 0.000 0.000 0.000 3/12960 950.0 0.091 0.091 0.113 0.000 0.000 0.000 3/12960 960.0 0.090 0.090 0.112 0.000 0.000 0.000 3/12960 970.0 0.089 0.089 0.111 0.000 0.000 0.000 3/12960 980.0 0.088 0.088 0.110 0.000 0.000 0.000 3/12960 990.0 0.087 0.087 0.108 0.000 0.000 0.000 3/12960 1000.0 0.086 0.086 0.107 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|