----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:19:04]------------------------- 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: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.580736955000000 5.580736955000000 5.580736955000000 b 5.580736955000000 -5.580736955000000 5.580736955000000 c 5.580736955000000 5.580736955000000 -5.580736955000000 Atomic positions (fractional): *1 O 0.48825589972605 0.75879895534151 0.02744659939940 15.999 2 O 0.26864764405789 0.74120104465849 0.22945694438455 15.999 3 O 0.01174410027395 0.03919069967335 0.27054305561545 15.999 4 O 0.46080930032665 0.47255340060060 0.23135235594211 15.999 5 O 0.47255340060060 0.23135235594211 0.46080930032665 15.999 6 O 0.02744659939940 0.48825589972605 0.75879895534151 15.999 7 O 0.74120104465849 0.22945694438455 0.26864764405789 15.999 8 O 0.27054305561545 0.01174410027395 0.03919069967335 15.999 9 O 0.75879895534150 0.02744659939940 0.48825589972605 15.999 10 O 0.22945694438455 0.26864764405789 0.74120104465849 15.999 11 O 0.03919069967335 0.27054305561545 0.01174410027395 15.999 12 O 0.23135235594211 0.46080930032665 0.47255340060060 15.999 13 O 0.51174410027395 0.24120104465849 0.97255340060060 15.999 14 O 0.73135235594211 0.25879895534150 0.77054305561545 15.999 15 O 0.98825589972605 0.96080930032665 0.72945694438455 15.999 16 O 0.53919069967335 0.52744659939940 0.76864764405789 15.999 17 O 0.76864764405789 0.53919069967335 0.52744659939940 15.999 18 O 0.96080930032665 0.72945694438455 0.98825589972605 15.999 19 O 0.77054305561545 0.73135235594211 0.25879895534150 15.999 20 O 0.24120104465849 0.97255340060060 0.51174410027395 15.999 21 O 0.72945694438455 0.98825589972605 0.96080930032665 15.999 22 O 0.25879895534151 0.77054305561545 0.73135235594211 15.999 23 O 0.97255340060060 0.51174410027395 0.24120104465849 15.999 24 O 0.52744659939940 0.76864764405789 0.53919069967335 15.999 *25 Pr 0.71949698243364 0.46949698243364 0.25000000000000 140.908 26 Pr 0.75000000000000 0.78050301756636 0.03050301756636 140.908 27 Pr 0.03050301756636 0.75000000000000 0.78050301756636 140.908 28 Pr 0.25000000000000 0.71949698243364 0.46949698243364 140.908 29 Pr 0.46949698243364 0.25000000000000 0.71949698243364 140.908 30 Pr 0.78050301756636 0.03050301756636 0.75000000000000 140.908 31 Pr 0.28050301756636 0.53050301756636 0.75000000000000 140.908 32 Pr 0.25000000000000 0.21949698243364 0.96949698243364 140.908 33 Pr 0.96949698243364 0.25000000000000 0.21949698243364 140.908 34 Pr 0.75000000000000 0.28050301756636 0.53050301756636 140.908 35 Pr 0.53050301756636 0.75000000000000 0.28050301756636 140.908 36 Pr 0.21949698243364 0.96949698243364 0.25000000000000 140.908 *37 Pr 0.50000000000000 0.00000000000000 0.00000000000000 140.908 38 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 39 Pr 0.00000000000000 0.50000000000000 0.00000000000000 140.908 40 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.161473910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161473910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.161473910000000 Atomic positions (fractional): *1 O 0.14899482750743 0.87845177189197 0.60980412783408 15.999 > 1 2 O 0.35100517249257 0.87845177189197 0.39019587216592 15.999 > 2 3 O 0.14899482750743 0.12154822810803 0.89019587216592 15.999 > 3 4 O 0.12154822810803 0.10980412783408 0.35100517249257 15.999 > 4 5 O 0.60980412783408 0.85100517249257 0.62154822810803 15.999 > 5 6 O 0.60980412783408 0.14899482750743 0.87845177189197 15.999 > 6 7 O 0.37845177189197 0.89019587216592 0.85100517249257 15.999 > 7 8 O 0.39019587216592 0.64899482750743 0.62154822810803 15.999 > 8 9 O 0.37845177189197 0.10980412783408 0.64899482750743 15.999 > 9 10 O 0.39019587216592 0.35100517249257 0.87845177189197 15.999 > 10 11 O 0.12154822810803 0.89019587216592 0.14899482750743 15.999 > 11 12 O 0.35100517249257 0.12154822810803 0.10980412783408 15.999 > 12 13 O 0.35100517249257 0.62154822810803 0.89019587216592 15.999 > 13 14 O 0.14899482750743 0.62154822810803 0.10980412783408 15.999 > 14 15 O 0.35100517249257 0.37845177189197 0.60980412783408 15.999 > 15 16 O 0.37845177189197 0.39019587216592 0.14899482750743 15.999 > 16 17 O 0.14899482750743 0.37845177189197 0.39019587216592 15.999 > 17 18 O 0.37845177189197 0.60980412783408 0.35100517249257 15.999 > 18 19 O 0.10980412783408 0.14899482750743 0.62154822810803 15.999 > 19 20 O 0.12154822810803 0.39019587216592 0.85100517249257 15.999 > 20 21 O 0.10980412783408 0.85100517249257 0.87845177189197 15.999 > 21 22 O 0.12154822810803 0.60980412783408 0.64899482750743 15.999 > 22 23 O 0.89019587216592 0.35100517249257 0.62154822810803 15.999 > 23 24 O 0.89019587216592 0.64899482750743 0.87845177189197 15.999 > 24 25 O 0.64899482750743 0.37845177189197 0.10980412783408 15.999 > 1 26 O 0.85100517249257 0.37845177189197 0.89019587216592 15.999 > 2 27 O 0.64899482750743 0.62154822810803 0.39019587216592 15.999 > 3 28 O 0.62154822810803 0.60980412783408 0.85100517249257 15.999 > 4 29 O 0.10980412783408 0.35100517249257 0.12154822810803 15.999 > 5 30 O 0.10980412783408 0.64899482750743 0.37845177189197 15.999 > 6 31 O 0.87845177189197 0.39019587216592 0.35100517249257 15.999 > 7 32 O 0.89019587216592 0.14899482750743 0.12154822810803 15.999 > 8 33 O 0.87845177189197 0.60980412783408 0.14899482750743 15.999 > 9 34 O 0.89019587216592 0.85100517249257 0.37845177189197 15.999 > 10 35 O 0.62154822810803 0.39019587216592 0.64899482750743 15.999 > 11 36 O 0.85100517249257 0.62154822810803 0.60980412783408 15.999 > 12 37 O 0.85100517249257 0.12154822810803 0.39019587216592 15.999 > 13 38 O 0.64899482750743 0.12154822810803 0.60980412783408 15.999 > 14 39 O 0.85100517249257 0.87845177189197 0.10980412783408 15.999 > 15 40 O 0.87845177189197 0.89019587216592 0.64899482750743 15.999 > 16 41 O 0.64899482750743 0.87845177189197 0.89019587216592 15.999 > 17 42 O 0.87845177189197 0.10980412783408 0.85100517249257 15.999 > 18 43 O 0.60980412783408 0.64899482750743 0.12154822810803 15.999 > 19 44 O 0.62154822810803 0.89019587216592 0.35100517249257 15.999 > 20 45 O 0.60980412783408 0.35100517249257 0.37845177189197 15.999 > 21 46 O 0.62154822810803 0.10980412783408 0.14899482750743 15.999 > 22 47 O 0.39019587216592 0.85100517249257 0.12154822810803 15.999 > 23 48 O 0.39019587216592 0.14899482750743 0.37845177189197 15.999 > 24 *49 Pr 0.00000000000000 0.25000000000000 0.46949698243364 140.908 > 25 50 Pr 0.03050301756636 0.00000000000000 0.75000000000000 140.908 > 26 51 Pr 0.75000000000000 0.03050301756636 0.00000000000000 140.908 > 27 52 Pr 0.96949698243364 0.50000000000000 0.75000000000000 140.908 > 28 53 Pr 0.25000000000000 0.46949698243364 0.00000000000000 140.908 > 29 54 Pr 0.50000000000000 0.25000000000000 0.53050301756636 140.908 > 30 55 Pr 0.50000000000000 0.25000000000000 0.03050301756636 140.908 > 31 56 Pr 0.46949698243364 0.50000000000000 0.75000000000000 140.908 > 32 57 Pr 0.75000000000000 0.46949698243364 0.50000000000000 140.908 > 33 58 Pr 0.53050301756636 0.00000000000000 0.75000000000000 140.908 > 34 59 Pr 0.25000000000000 0.03050301756636 0.50000000000000 140.908 > 35 60 Pr 0.00000000000000 0.25000000000000 0.96949698243364 140.908 > 36 *61 Pr 0.25000000000000 0.75000000000000 0.75000000000000 140.908 > 37 62 Pr 0.25000000000000 0.25000000000000 0.75000000000000 140.908 > 38 63 Pr 0.75000000000000 0.25000000000000 0.75000000000000 140.908 > 39 64 Pr 0.25000000000000 0.25000000000000 0.25000000000000 140.908 > 40 65 Pr 0.50000000000000 0.75000000000000 0.96949698243364 140.908 > 25 66 Pr 0.53050301756636 0.50000000000000 0.25000000000000 140.908 > 26 67 Pr 0.25000000000000 0.53050301756636 0.50000000000000 140.908 > 27 68 Pr 0.46949698243364 0.00000000000000 0.25000000000000 140.908 > 28 69 Pr 0.75000000000000 0.96949698243364 0.50000000000000 140.908 > 29 70 Pr 0.00000000000000 0.75000000000000 0.03050301756636 140.908 > 30 71 Pr 0.00000000000000 0.75000000000000 0.53050301756636 140.908 > 31 72 Pr 0.96949698243364 0.00000000000000 0.25000000000000 140.908 > 32 73 Pr 0.25000000000000 0.96949698243364 0.00000000000000 140.908 > 33 74 Pr 0.03050301756636 0.50000000000000 0.25000000000000 140.908 > 34 75 Pr 0.75000000000000 0.53050301756636 0.00000000000000 140.908 > 35 76 Pr 0.50000000000000 0.75000000000000 0.46949698243364 140.908 > 36 77 Pr 0.75000000000000 0.25000000000000 0.25000000000000 140.908 > 37 78 Pr 0.75000000000000 0.75000000000000 0.25000000000000 140.908 > 38 79 Pr 0.25000000000000 0.75000000000000 0.25000000000000 140.908 > 39 80 Pr 0.75000000000000 0.75000000000000 0.75000000000000 140.908 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.161473910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161473910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.161473910000000 Atomic positions (fractional): *1 O 0.14899482750743 0.87845177189197 0.60980412783408 15.999 > 1 2 O 0.35100517249257 0.87845177189197 0.39019587216592 15.999 > 2 3 O 0.14899482750743 0.12154822810803 0.89019587216592 15.999 > 3 4 O 0.12154822810803 0.10980412783408 0.35100517249257 15.999 > 4 5 O 0.60980412783408 0.85100517249257 0.62154822810803 15.999 > 5 6 O 0.60980412783408 0.14899482750743 0.87845177189197 15.999 > 6 7 O 0.37845177189197 0.89019587216592 0.85100517249257 15.999 > 7 8 O 0.39019587216592 0.64899482750743 0.62154822810803 15.999 > 8 9 O 0.37845177189197 0.10980412783408 0.64899482750743 15.999 > 9 10 O 0.39019587216592 0.35100517249257 0.87845177189197 15.999 > 10 11 O 0.12154822810803 0.89019587216592 0.14899482750743 15.999 > 11 12 O 0.35100517249257 0.12154822810803 0.10980412783408 15.999 > 12 13 O 0.35100517249257 0.62154822810803 0.89019587216592 15.999 > 13 14 O 0.14899482750743 0.62154822810803 0.10980412783408 15.999 > 14 15 O 0.35100517249257 0.37845177189197 0.60980412783408 15.999 > 15 16 O 0.37845177189197 0.39019587216592 0.14899482750743 15.999 > 16 17 O 0.14899482750743 0.37845177189197 0.39019587216592 15.999 > 17 18 O 0.37845177189197 0.60980412783408 0.35100517249257 15.999 > 18 19 O 0.10980412783408 0.14899482750743 0.62154822810803 15.999 > 19 20 O 0.12154822810803 0.39019587216592 0.85100517249257 15.999 > 20 21 O 0.10980412783408 0.85100517249257 0.87845177189197 15.999 > 21 22 O 0.12154822810803 0.60980412783408 0.64899482750743 15.999 > 22 23 O 0.89019587216592 0.35100517249257 0.62154822810803 15.999 > 23 24 O 0.89019587216592 0.64899482750743 0.87845177189197 15.999 > 24 25 O 0.64899482750743 0.37845177189197 0.10980412783408 15.999 > 1 26 O 0.85100517249257 0.37845177189197 0.89019587216592 15.999 > 2 27 O 0.64899482750743 0.62154822810803 0.39019587216592 15.999 > 3 28 O 0.62154822810803 0.60980412783408 0.85100517249257 15.999 > 4 29 O 0.10980412783408 0.35100517249257 0.12154822810803 15.999 > 5 30 O 0.10980412783408 0.64899482750743 0.37845177189197 15.999 > 6 31 O 0.87845177189197 0.39019587216592 0.35100517249257 15.999 > 7 32 O 0.89019587216592 0.14899482750743 0.12154822810803 15.999 > 8 33 O 0.87845177189197 0.60980412783408 0.14899482750743 15.999 > 9 34 O 0.89019587216592 0.85100517249257 0.37845177189197 15.999 > 10 35 O 0.62154822810803 0.39019587216592 0.64899482750743 15.999 > 11 36 O 0.85100517249257 0.62154822810803 0.60980412783408 15.999 > 12 37 O 0.85100517249257 0.12154822810803 0.39019587216592 15.999 > 13 38 O 0.64899482750743 0.12154822810803 0.60980412783408 15.999 > 14 39 O 0.85100517249257 0.87845177189197 0.10980412783408 15.999 > 15 40 O 0.87845177189197 0.89019587216592 0.64899482750743 15.999 > 16 41 O 0.64899482750743 0.87845177189197 0.89019587216592 15.999 > 17 42 O 0.87845177189197 0.10980412783408 0.85100517249257 15.999 > 18 43 O 0.60980412783408 0.64899482750743 0.12154822810803 15.999 > 19 44 O 0.62154822810803 0.89019587216592 0.35100517249257 15.999 > 20 45 O 0.60980412783408 0.35100517249257 0.37845177189197 15.999 > 21 46 O 0.62154822810803 0.10980412783408 0.14899482750743 15.999 > 22 47 O 0.39019587216592 0.85100517249257 0.12154822810803 15.999 > 23 48 O 0.39019587216592 0.14899482750743 0.37845177189197 15.999 > 24 *49 Pr 0.00000000000000 0.25000000000000 0.46949698243364 140.908 > 25 50 Pr 0.03050301756636 0.00000000000000 0.75000000000000 140.908 > 26 51 Pr 0.75000000000000 0.03050301756636 0.00000000000000 140.908 > 27 52 Pr 0.96949698243364 0.50000000000000 0.75000000000000 140.908 > 28 53 Pr 0.25000000000000 0.46949698243364 0.00000000000000 140.908 > 29 54 Pr 0.50000000000000 0.25000000000000 0.53050301756636 140.908 > 30 55 Pr 0.50000000000000 0.25000000000000 0.03050301756636 140.908 > 31 56 Pr 0.46949698243364 0.50000000000000 0.75000000000000 140.908 > 32 57 Pr 0.75000000000000 0.46949698243364 0.50000000000000 140.908 > 33 58 Pr 0.53050301756636 0.00000000000000 0.75000000000000 140.908 > 34 59 Pr 0.25000000000000 0.03050301756636 0.50000000000000 140.908 > 35 60 Pr 0.00000000000000 0.25000000000000 0.96949698243364 140.908 > 36 *61 Pr 0.25000000000000 0.75000000000000 0.75000000000000 140.908 > 37 62 Pr 0.25000000000000 0.25000000000000 0.75000000000000 140.908 > 38 63 Pr 0.75000000000000 0.25000000000000 0.75000000000000 140.908 > 39 64 Pr 0.25000000000000 0.25000000000000 0.25000000000000 140.908 > 40 65 Pr 0.50000000000000 0.75000000000000 0.96949698243364 140.908 > 25 66 Pr 0.53050301756636 0.50000000000000 0.25000000000000 140.908 > 26 67 Pr 0.25000000000000 0.53050301756636 0.50000000000000 140.908 > 27 68 Pr 0.46949698243364 0.00000000000000 0.25000000000000 140.908 > 28 69 Pr 0.75000000000000 0.96949698243364 0.50000000000000 140.908 > 29 70 Pr 0.00000000000000 0.75000000000000 0.03050301756636 140.908 > 30 71 Pr 0.00000000000000 0.75000000000000 0.53050301756636 140.908 > 31 72 Pr 0.96949698243364 0.00000000000000 0.25000000000000 140.908 > 32 73 Pr 0.25000000000000 0.96949698243364 0.00000000000000 140.908 > 33 74 Pr 0.03050301756636 0.50000000000000 0.25000000000000 140.908 > 34 75 Pr 0.75000000000000 0.53050301756636 0.00000000000000 140.908 > 35 76 Pr 0.50000000000000 0.75000000000000 0.46949698243364 140.908 > 36 77 Pr 0.75000000000000 0.25000000000000 0.25000000000000 140.908 > 37 78 Pr 0.75000000000000 0.75000000000000 0.25000000000000 140.908 > 38 79 Pr 0.25000000000000 0.75000000000000 0.25000000000000 140.908 > 39 80 Pr 0.75000000000000 0.75000000000000 0.75000000000000 140.908 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 -------------------------- Born effective charges -------------------------- 1 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 2 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 3 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 4 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 5 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 6 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 7 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 8 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 9 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 10 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 11 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 12 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 13 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 14 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 15 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 16 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 17 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 18 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 19 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 20 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 21 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 22 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 23 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 24 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 25 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 26 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 27 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 28 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 29 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 30 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 31 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 32 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 33 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 34 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 35 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 36 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 37 Pr 4.0646446 -0.5537889 0.5760951 -0.5760951 4.0646446 0.5537889 0.5537889 0.5760951 4.0646446 38 Pr 4.0646446 0.5537889 -0.5760951 0.5760951 4.0646446 0.5537889 -0.5537889 0.5760951 4.0646446 39 Pr 4.0646446 0.5537889 0.5760951 0.5760951 4.0646446 -0.5537889 0.5537889 -0.5760951 4.0646446 40 Pr 4.0646446 -0.5537889 -0.5760951 -0.5760951 4.0646446 -0.5537889 -0.5537889 -0.5760951 4.0646446 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.412 Solver_block: 200 / 240 - Time: 0.427 Solver_block: 240 / 240 - Time: 0.203 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.050 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:19:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:19:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.580736955000000 5.580736955000000 5.580736955000000 b 5.580736955000000 -5.580736955000000 5.580736955000000 c 5.580736955000000 5.580736955000000 -5.580736955000000 Atomic positions (fractional): 1 O 0.48825589972605 0.75879895534151 0.02744659939940 15.999 2 O 0.26864764405789 0.74120104465849 0.22945694438455 15.999 3 O 0.01174410027395 0.03919069967335 0.27054305561545 15.999 4 O 0.46080930032665 0.47255340060060 0.23135235594211 15.999 5 O 0.47255340060060 0.23135235594211 0.46080930032665 15.999 6 O 0.02744659939940 0.48825589972605 0.75879895534151 15.999 7 O 0.74120104465849 0.22945694438455 0.26864764405789 15.999 8 O 0.27054305561545 0.01174410027395 0.03919069967335 15.999 9 O 0.75879895534150 0.02744659939940 0.48825589972605 15.999 10 O 0.22945694438455 0.26864764405789 0.74120104465849 15.999 11 O 0.03919069967335 0.27054305561545 0.01174410027395 15.999 12 O 0.23135235594211 0.46080930032665 0.47255340060060 15.999 13 O 0.51174410027395 0.24120104465849 0.97255340060060 15.999 14 O 0.73135235594211 0.25879895534150 0.77054305561545 15.999 15 O 0.98825589972605 0.96080930032665 0.72945694438455 15.999 16 O 0.53919069967335 0.52744659939940 0.76864764405789 15.999 17 O 0.76864764405789 0.53919069967335 0.52744659939940 15.999 18 O 0.96080930032665 0.72945694438455 0.98825589972605 15.999 19 O 0.77054305561545 0.73135235594211 0.25879895534150 15.999 20 O 0.24120104465849 0.97255340060060 0.51174410027395 15.999 21 O 0.72945694438455 0.98825589972605 0.96080930032665 15.999 22 O 0.25879895534151 0.77054305561545 0.73135235594211 15.999 23 O 0.97255340060060 0.51174410027395 0.24120104465849 15.999 24 O 0.52744659939940 0.76864764405789 0.53919069967335 15.999 25 Pr 0.71949698243364 0.46949698243364 0.25000000000000 140.908 26 Pr 0.75000000000000 0.78050301756636 0.03050301756636 140.908 27 Pr 0.03050301756636 0.75000000000000 0.78050301756636 140.908 28 Pr 0.25000000000000 0.71949698243364 0.46949698243364 140.908 29 Pr 0.46949698243364 0.25000000000000 0.71949698243364 140.908 30 Pr 0.78050301756636 0.03050301756636 0.75000000000000 140.908 31 Pr 0.28050301756636 0.53050301756636 0.75000000000000 140.908 32 Pr 0.25000000000000 0.21949698243364 0.96949698243364 140.908 33 Pr 0.96949698243364 0.25000000000000 0.21949698243364 140.908 34 Pr 0.75000000000000 0.28050301756636 0.53050301756636 140.908 35 Pr 0.53050301756636 0.75000000000000 0.28050301756636 140.908 36 Pr 0.21949698243364 0.96949698243364 0.25000000000000 140.908 37 Pr 0.50000000000000 0.00000000000000 0.00000000000000 140.908 38 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 39 Pr 0.00000000000000 0.50000000000000 0.00000000000000 140.908 40 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.161473910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161473910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.161473910000000 Atomic positions (fractional): 1 O 0.14899482750743 0.87845177189197 0.60980412783408 15.999 > 1 2 O 0.35100517249257 0.87845177189197 0.39019587216592 15.999 > 2 3 O 0.14899482750743 0.12154822810803 0.89019587216592 15.999 > 3 4 O 0.12154822810803 0.10980412783408 0.35100517249257 15.999 > 4 5 O 0.60980412783408 0.85100517249257 0.62154822810803 15.999 > 5 6 O 0.60980412783408 0.14899482750743 0.87845177189197 15.999 > 6 7 O 0.37845177189197 0.89019587216592 0.85100517249257 15.999 > 7 8 O 0.39019587216592 0.64899482750743 0.62154822810803 15.999 > 8 9 O 0.37845177189197 0.10980412783408 0.64899482750743 15.999 > 9 10 O 0.39019587216592 0.35100517249257 0.87845177189197 15.999 > 10 11 O 0.12154822810803 0.89019587216592 0.14899482750743 15.999 > 11 12 O 0.35100517249257 0.12154822810803 0.10980412783408 15.999 > 12 13 O 0.35100517249257 0.62154822810803 0.89019587216592 15.999 > 13 14 O 0.14899482750743 0.62154822810803 0.10980412783408 15.999 > 14 15 O 0.35100517249257 0.37845177189197 0.60980412783408 15.999 > 15 16 O 0.37845177189197 0.39019587216592 0.14899482750743 15.999 > 16 17 O 0.14899482750743 0.37845177189197 0.39019587216592 15.999 > 17 18 O 0.37845177189197 0.60980412783408 0.35100517249257 15.999 > 18 19 O 0.10980412783408 0.14899482750743 0.62154822810803 15.999 > 19 20 O 0.12154822810803 0.39019587216592 0.85100517249257 15.999 > 20 21 O 0.10980412783408 0.85100517249257 0.87845177189197 15.999 > 21 22 O 0.12154822810803 0.60980412783408 0.64899482750743 15.999 > 22 23 O 0.89019587216592 0.35100517249257 0.62154822810803 15.999 > 23 24 O 0.89019587216592 0.64899482750743 0.87845177189197 15.999 > 24 25 O 0.64899482750743 0.37845177189197 0.10980412783408 15.999 > 1 26 O 0.85100517249257 0.37845177189197 0.89019587216592 15.999 > 2 27 O 0.64899482750743 0.62154822810803 0.39019587216592 15.999 > 3 28 O 0.62154822810803 0.60980412783408 0.85100517249257 15.999 > 4 29 O 0.10980412783408 0.35100517249257 0.12154822810803 15.999 > 5 30 O 0.10980412783408 0.64899482750743 0.37845177189197 15.999 > 6 31 O 0.87845177189197 0.39019587216592 0.35100517249257 15.999 > 7 32 O 0.89019587216592 0.14899482750743 0.12154822810803 15.999 > 8 33 O 0.87845177189197 0.60980412783408 0.14899482750743 15.999 > 9 34 O 0.89019587216592 0.85100517249257 0.37845177189197 15.999 > 10 35 O 0.62154822810803 0.39019587216592 0.64899482750743 15.999 > 11 36 O 0.85100517249257 0.62154822810803 0.60980412783408 15.999 > 12 37 O 0.85100517249257 0.12154822810803 0.39019587216592 15.999 > 13 38 O 0.64899482750743 0.12154822810803 0.60980412783408 15.999 > 14 39 O 0.85100517249257 0.87845177189197 0.10980412783408 15.999 > 15 40 O 0.87845177189197 0.89019587216592 0.64899482750743 15.999 > 16 41 O 0.64899482750743 0.87845177189197 0.89019587216592 15.999 > 17 42 O 0.87845177189197 0.10980412783408 0.85100517249257 15.999 > 18 43 O 0.60980412783408 0.64899482750743 0.12154822810803 15.999 > 19 44 O 0.62154822810803 0.89019587216592 0.35100517249257 15.999 > 20 45 O 0.60980412783408 0.35100517249257 0.37845177189197 15.999 > 21 46 O 0.62154822810803 0.10980412783408 0.14899482750743 15.999 > 22 47 O 0.39019587216592 0.85100517249257 0.12154822810803 15.999 > 23 48 O 0.39019587216592 0.14899482750743 0.37845177189197 15.999 > 24 49 Pr 0.00000000000000 0.25000000000000 0.46949698243364 140.908 > 49 50 Pr 0.03050301756636 0.00000000000000 0.75000000000000 140.908 > 50 51 Pr 0.75000000000000 0.03050301756636 0.00000000000000 140.908 > 51 52 Pr 0.96949698243364 0.50000000000000 0.75000000000000 140.908 > 52 53 Pr 0.25000000000000 0.46949698243364 0.00000000000000 140.908 > 53 54 Pr 0.50000000000000 0.25000000000000 0.53050301756636 140.908 > 54 55 Pr 0.50000000000000 0.25000000000000 0.03050301756636 140.908 > 55 56 Pr 0.46949698243364 0.50000000000000 0.75000000000000 140.908 > 56 57 Pr 0.75000000000000 0.46949698243364 0.50000000000000 140.908 > 57 58 Pr 0.53050301756636 0.00000000000000 0.75000000000000 140.908 > 58 59 Pr 0.25000000000000 0.03050301756636 0.50000000000000 140.908 > 59 60 Pr 0.00000000000000 0.25000000000000 0.96949698243364 140.908 > 60 61 Pr 0.25000000000000 0.75000000000000 0.75000000000000 140.908 > 61 62 Pr 0.25000000000000 0.25000000000000 0.75000000000000 140.908 > 62 63 Pr 0.75000000000000 0.25000000000000 0.75000000000000 140.908 > 63 64 Pr 0.25000000000000 0.25000000000000 0.25000000000000 140.908 > 64 65 Pr 0.50000000000000 0.75000000000000 0.96949698243364 140.908 > 49 66 Pr 0.53050301756636 0.50000000000000 0.25000000000000 140.908 > 50 67 Pr 0.25000000000000 0.53050301756636 0.50000000000000 140.908 > 51 68 Pr 0.46949698243364 0.00000000000000 0.25000000000000 140.908 > 52 69 Pr 0.75000000000000 0.96949698243364 0.50000000000000 140.908 > 53 70 Pr 0.00000000000000 0.75000000000000 0.03050301756636 140.908 > 54 71 Pr 0.00000000000000 0.75000000000000 0.53050301756636 140.908 > 55 72 Pr 0.96949698243364 0.00000000000000 0.25000000000000 140.908 > 56 73 Pr 0.25000000000000 0.96949698243364 0.00000000000000 140.908 > 57 74 Pr 0.03050301756636 0.50000000000000 0.25000000000000 140.908 > 58 75 Pr 0.75000000000000 0.53050301756636 0.00000000000000 140.908 > 59 76 Pr 0.50000000000000 0.75000000000000 0.46949698243364 140.908 > 60 77 Pr 0.75000000000000 0.25000000000000 0.25000000000000 140.908 > 61 78 Pr 0.75000000000000 0.75000000000000 0.25000000000000 140.908 > 62 79 Pr 0.25000000000000 0.75000000000000 0.25000000000000 140.908 > 63 80 Pr 0.75000000000000 0.75000000000000 0.75000000000000 140.908 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 -------------------------- Born effective charges -------------------------- 1 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 2 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 3 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 4 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 5 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 6 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 7 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 8 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 9 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 10 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 11 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 12 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 13 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 14 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 15 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 16 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 17 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 18 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 19 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 20 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 21 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 22 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 23 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 24 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 25 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 26 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 27 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 28 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 29 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 30 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 31 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 32 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 33 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 34 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 35 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 36 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 37 Pr 4.0646446 -0.5537889 0.5760951 -0.5760951 4.0646446 0.5537889 0.5537889 0.5760951 4.0646446 38 Pr 4.0646446 0.5537889 -0.5760951 0.5760951 4.0646446 0.5537889 -0.5537889 0.5760951 4.0646446 39 Pr 4.0646446 0.5537889 0.5760951 0.5760951 4.0646446 -0.5537889 0.5537889 -0.5760951 4.0646446 40 Pr 4.0646446 -0.5537889 -0.5760951 -0.5760951 4.0646446 -0.5537889 -0.5537889 -0.5760951 4.0646446 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (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 02:19:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:19:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.580736955000000 5.580736955000000 5.580736955000000 b 5.580736955000000 -5.580736955000000 5.580736955000000 c 5.580736955000000 5.580736955000000 -5.580736955000000 Atomic positions (fractional): 1 O 0.48825589972605 0.75879895534151 0.02744659939940 15.999 2 O 0.26864764405789 0.74120104465849 0.22945694438455 15.999 3 O 0.01174410027395 0.03919069967335 0.27054305561545 15.999 4 O 0.46080930032665 0.47255340060060 0.23135235594211 15.999 5 O 0.47255340060060 0.23135235594211 0.46080930032665 15.999 6 O 0.02744659939940 0.48825589972605 0.75879895534151 15.999 7 O 0.74120104465849 0.22945694438455 0.26864764405789 15.999 8 O 0.27054305561545 0.01174410027395 0.03919069967335 15.999 9 O 0.75879895534150 0.02744659939940 0.48825589972605 15.999 10 O 0.22945694438455 0.26864764405789 0.74120104465849 15.999 11 O 0.03919069967335 0.27054305561545 0.01174410027395 15.999 12 O 0.23135235594211 0.46080930032665 0.47255340060060 15.999 13 O 0.51174410027395 0.24120104465849 0.97255340060060 15.999 14 O 0.73135235594211 0.25879895534150 0.77054305561545 15.999 15 O 0.98825589972605 0.96080930032665 0.72945694438455 15.999 16 O 0.53919069967335 0.52744659939940 0.76864764405789 15.999 17 O 0.76864764405789 0.53919069967335 0.52744659939940 15.999 18 O 0.96080930032665 0.72945694438455 0.98825589972605 15.999 19 O 0.77054305561545 0.73135235594211 0.25879895534150 15.999 20 O 0.24120104465849 0.97255340060060 0.51174410027395 15.999 21 O 0.72945694438455 0.98825589972605 0.96080930032665 15.999 22 O 0.25879895534151 0.77054305561545 0.73135235594211 15.999 23 O 0.97255340060060 0.51174410027395 0.24120104465849 15.999 24 O 0.52744659939940 0.76864764405789 0.53919069967335 15.999 25 Pr 0.71949698243364 0.46949698243364 0.25000000000000 140.908 26 Pr 0.75000000000000 0.78050301756636 0.03050301756636 140.908 27 Pr 0.03050301756636 0.75000000000000 0.78050301756636 140.908 28 Pr 0.25000000000000 0.71949698243364 0.46949698243364 140.908 29 Pr 0.46949698243364 0.25000000000000 0.71949698243364 140.908 30 Pr 0.78050301756636 0.03050301756636 0.75000000000000 140.908 31 Pr 0.28050301756636 0.53050301756636 0.75000000000000 140.908 32 Pr 0.25000000000000 0.21949698243364 0.96949698243364 140.908 33 Pr 0.96949698243364 0.25000000000000 0.21949698243364 140.908 34 Pr 0.75000000000000 0.28050301756636 0.53050301756636 140.908 35 Pr 0.53050301756636 0.75000000000000 0.28050301756636 140.908 36 Pr 0.21949698243364 0.96949698243364 0.25000000000000 140.908 37 Pr 0.50000000000000 0.00000000000000 0.00000000000000 140.908 38 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 39 Pr 0.00000000000000 0.50000000000000 0.00000000000000 140.908 40 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.161473910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161473910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.161473910000000 Atomic positions (fractional): 1 O 0.14899482750743 0.87845177189197 0.60980412783408 15.999 > 1 2 O 0.35100517249257 0.87845177189197 0.39019587216592 15.999 > 2 3 O 0.14899482750743 0.12154822810803 0.89019587216592 15.999 > 3 4 O 0.12154822810803 0.10980412783408 0.35100517249257 15.999 > 4 5 O 0.60980412783408 0.85100517249257 0.62154822810803 15.999 > 5 6 O 0.60980412783408 0.14899482750743 0.87845177189197 15.999 > 6 7 O 0.37845177189197 0.89019587216592 0.85100517249257 15.999 > 7 8 O 0.39019587216592 0.64899482750743 0.62154822810803 15.999 > 8 9 O 0.37845177189197 0.10980412783408 0.64899482750743 15.999 > 9 10 O 0.39019587216592 0.35100517249257 0.87845177189197 15.999 > 10 11 O 0.12154822810803 0.89019587216592 0.14899482750743 15.999 > 11 12 O 0.35100517249257 0.12154822810803 0.10980412783408 15.999 > 12 13 O 0.35100517249257 0.62154822810803 0.89019587216592 15.999 > 13 14 O 0.14899482750743 0.62154822810803 0.10980412783408 15.999 > 14 15 O 0.35100517249257 0.37845177189197 0.60980412783408 15.999 > 15 16 O 0.37845177189197 0.39019587216592 0.14899482750743 15.999 > 16 17 O 0.14899482750743 0.37845177189197 0.39019587216592 15.999 > 17 18 O 0.37845177189197 0.60980412783408 0.35100517249257 15.999 > 18 19 O 0.10980412783408 0.14899482750743 0.62154822810803 15.999 > 19 20 O 0.12154822810803 0.39019587216592 0.85100517249257 15.999 > 20 21 O 0.10980412783408 0.85100517249257 0.87845177189197 15.999 > 21 22 O 0.12154822810803 0.60980412783408 0.64899482750743 15.999 > 22 23 O 0.89019587216592 0.35100517249257 0.62154822810803 15.999 > 23 24 O 0.89019587216592 0.64899482750743 0.87845177189197 15.999 > 24 25 O 0.64899482750743 0.37845177189197 0.10980412783408 15.999 > 1 26 O 0.85100517249257 0.37845177189197 0.89019587216592 15.999 > 2 27 O 0.64899482750743 0.62154822810803 0.39019587216592 15.999 > 3 28 O 0.62154822810803 0.60980412783408 0.85100517249257 15.999 > 4 29 O 0.10980412783408 0.35100517249257 0.12154822810803 15.999 > 5 30 O 0.10980412783408 0.64899482750743 0.37845177189197 15.999 > 6 31 O 0.87845177189197 0.39019587216592 0.35100517249257 15.999 > 7 32 O 0.89019587216592 0.14899482750743 0.12154822810803 15.999 > 8 33 O 0.87845177189197 0.60980412783408 0.14899482750743 15.999 > 9 34 O 0.89019587216592 0.85100517249257 0.37845177189197 15.999 > 10 35 O 0.62154822810803 0.39019587216592 0.64899482750743 15.999 > 11 36 O 0.85100517249257 0.62154822810803 0.60980412783408 15.999 > 12 37 O 0.85100517249257 0.12154822810803 0.39019587216592 15.999 > 13 38 O 0.64899482750743 0.12154822810803 0.60980412783408 15.999 > 14 39 O 0.85100517249257 0.87845177189197 0.10980412783408 15.999 > 15 40 O 0.87845177189197 0.89019587216592 0.64899482750743 15.999 > 16 41 O 0.64899482750743 0.87845177189197 0.89019587216592 15.999 > 17 42 O 0.87845177189197 0.10980412783408 0.85100517249257 15.999 > 18 43 O 0.60980412783408 0.64899482750743 0.12154822810803 15.999 > 19 44 O 0.62154822810803 0.89019587216592 0.35100517249257 15.999 > 20 45 O 0.60980412783408 0.35100517249257 0.37845177189197 15.999 > 21 46 O 0.62154822810803 0.10980412783408 0.14899482750743 15.999 > 22 47 O 0.39019587216592 0.85100517249257 0.12154822810803 15.999 > 23 48 O 0.39019587216592 0.14899482750743 0.37845177189197 15.999 > 24 49 Pr 0.00000000000000 0.25000000000000 0.46949698243364 140.908 > 49 50 Pr 0.03050301756636 0.00000000000000 0.75000000000000 140.908 > 50 51 Pr 0.75000000000000 0.03050301756636 0.00000000000000 140.908 > 51 52 Pr 0.96949698243364 0.50000000000000 0.75000000000000 140.908 > 52 53 Pr 0.25000000000000 0.46949698243364 0.00000000000000 140.908 > 53 54 Pr 0.50000000000000 0.25000000000000 0.53050301756636 140.908 > 54 55 Pr 0.50000000000000 0.25000000000000 0.03050301756636 140.908 > 55 56 Pr 0.46949698243364 0.50000000000000 0.75000000000000 140.908 > 56 57 Pr 0.75000000000000 0.46949698243364 0.50000000000000 140.908 > 57 58 Pr 0.53050301756636 0.00000000000000 0.75000000000000 140.908 > 58 59 Pr 0.25000000000000 0.03050301756636 0.50000000000000 140.908 > 59 60 Pr 0.00000000000000 0.25000000000000 0.96949698243364 140.908 > 60 61 Pr 0.25000000000000 0.75000000000000 0.75000000000000 140.908 > 61 62 Pr 0.25000000000000 0.25000000000000 0.75000000000000 140.908 > 62 63 Pr 0.75000000000000 0.25000000000000 0.75000000000000 140.908 > 63 64 Pr 0.25000000000000 0.25000000000000 0.25000000000000 140.908 > 64 65 Pr 0.50000000000000 0.75000000000000 0.96949698243364 140.908 > 49 66 Pr 0.53050301756636 0.50000000000000 0.25000000000000 140.908 > 50 67 Pr 0.25000000000000 0.53050301756636 0.50000000000000 140.908 > 51 68 Pr 0.46949698243364 0.00000000000000 0.25000000000000 140.908 > 52 69 Pr 0.75000000000000 0.96949698243364 0.50000000000000 140.908 > 53 70 Pr 0.00000000000000 0.75000000000000 0.03050301756636 140.908 > 54 71 Pr 0.00000000000000 0.75000000000000 0.53050301756636 140.908 > 55 72 Pr 0.96949698243364 0.00000000000000 0.25000000000000 140.908 > 56 73 Pr 0.25000000000000 0.96949698243364 0.00000000000000 140.908 > 57 74 Pr 0.03050301756636 0.50000000000000 0.25000000000000 140.908 > 58 75 Pr 0.75000000000000 0.53050301756636 0.00000000000000 140.908 > 59 76 Pr 0.50000000000000 0.75000000000000 0.46949698243364 140.908 > 60 77 Pr 0.75000000000000 0.25000000000000 0.25000000000000 140.908 > 61 78 Pr 0.75000000000000 0.75000000000000 0.25000000000000 140.908 > 62 79 Pr 0.25000000000000 0.75000000000000 0.25000000000000 140.908 > 63 80 Pr 0.75000000000000 0.75000000000000 0.75000000000000 140.908 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 0.0000000 0.0000000 0.0000000 4.3527419 -------------------------- Born effective charges -------------------------- 1 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 2 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 3 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 4 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 5 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 6 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 7 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 8 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 9 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 10 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 11 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 12 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 13 O -2.5110203 -0.2673797 -0.0194581 -0.2306816 -2.8594260 0.1654715 0.0407781 0.2741573 -2.4148519 14 O -2.5110203 0.2673797 -0.0194581 0.2306816 -2.8594260 -0.1654715 0.0407781 -0.2741573 -2.4148519 15 O -2.5110203 0.2673797 0.0194581 0.2306816 -2.8594260 0.1654715 -0.0407781 0.2741573 -2.4148519 16 O -2.8594260 -0.1654715 -0.2306816 -0.2741573 -2.4148519 -0.0407781 -0.2673797 0.0194581 -2.5110203 17 O -2.5110203 -0.2673797 0.0194581 -0.2306816 -2.8594260 -0.1654715 -0.0407781 -0.2741573 -2.4148519 18 O -2.8594260 0.1654715 0.2306816 0.2741573 -2.4148519 -0.0407781 0.2673797 0.0194581 -2.5110203 19 O -2.4148519 0.0407781 -0.2741573 -0.0194581 -2.5110203 0.2673797 -0.1654715 0.2306816 -2.8594260 20 O -2.8594260 0.1654715 -0.2306816 0.2741573 -2.4148519 0.0407781 -0.2673797 -0.0194581 -2.5110203 21 O -2.4148519 -0.0407781 0.2741573 0.0194581 -2.5110203 0.2673797 0.1654715 0.2306816 -2.8594260 22 O -2.8594260 -0.1654715 0.2306816 -0.2741573 -2.4148519 0.0407781 0.2673797 -0.0194581 -2.5110203 23 O -2.4148519 0.0407781 0.2741573 -0.0194581 -2.5110203 -0.2673797 0.1654715 -0.2306816 -2.8594260 24 O -2.4148519 -0.0407781 -0.2741573 0.0194581 -2.5110203 -0.2673797 -0.1654715 -0.2306816 -2.8594260 25 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 26 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 27 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 28 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 29 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 30 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 31 Pr 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 32 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 33 Pr 3.7584311 0.0000000 0.3921977 -0.0000000 3.6208608 0.0000000 0.4359548 -0.0000000 4.1266599 34 Pr 3.6208608 0.0000000 0.0000000 -0.0000000 4.1266599 -0.4359548 0.0000000 -0.3921977 3.7584311 35 Pr 3.7584311 0.0000000 -0.3921977 -0.0000000 3.6208608 0.0000000 -0.4359548 -0.0000000 4.1266599 36 Pr 4.1266599 0.4359548 0.0000000 0.3921977 3.7584311 0.0000000 0.0000000 -0.0000000 3.6208608 37 Pr 4.0646446 -0.5537889 0.5760951 -0.5760951 4.0646446 0.5537889 0.5537889 0.5760951 4.0646446 38 Pr 4.0646446 0.5537889 -0.5760951 0.5760951 4.0646446 0.5537889 -0.5537889 0.5760951 4.0646446 39 Pr 4.0646446 0.5537889 0.5760951 0.5760951 4.0646446 -0.5537889 0.5537889 -0.5760951 4.0646446 40 Pr 4.0646446 -0.5537889 -0.5760951 -0.5760951 4.0646446 -0.5537889 -0.5537889 -0.5760951 4.0646446 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.47, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.879 ( 0.000 0.000 0.000) 0.000 8.879 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 9.815 ( 0.000 0.000 0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.566 ( 0.000 0.000 0.000) 0.000 10.661 ( 0.000 0.000 0.000) 0.000 10.661 ( 0.000 0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.656 ( 0.000 0.000 0.000) 0.000 11.656 ( 0.000 0.000 0.000) 0.000 11.656 ( 0.000 0.000 0.000) 0.000 11.905 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 12.400 ( 0.000 0.000 0.000) 0.000 12.400 ( 0.000 0.000 0.000) 0.000 12.400 ( 0.000 0.000 0.000) 0.000 12.563 ( 0.000 0.000 0.000) 0.000 12.563 ( 0.000 0.000 0.000) 0.000 12.563 ( 0.000 0.000 0.000) 0.000 13.695 ( 0.000 0.000 0.000) 0.000 14.607 ( 0.000 0.000 0.000) 0.000 14.607 ( 0.000 0.000 0.000) 0.000 14.607 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 15.388 ( 0.000 0.000 0.000) 0.000 15.611 ( 0.000 0.000 0.000) 0.000 15.611 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 15.984 ( 0.000 0.000 0.000) 0.000 15.984 ( 0.000 0.000 0.000) 0.000 15.984 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 21.710 20.850) 30.101 0.679 ( 0.000 21.101 21.961) 30.456 1.131 ( 0.000 37.017 36.970) 52.317 2.259 ( -0.000 -3.135 -3.111) 4.417 2.432 ( -0.000 -6.017 -1.997) 6.339 2.446 ( -0.000 -0.575 -2.514) 2.579 2.494 ( -0.000 2.430 -0.557) 2.493 2.691 ( 0.000 1.542 3.826) 4.125 2.709 ( -0.000 -0.241 -2.302) 2.315 2.813 ( -0.000 -3.199 -3.030) 4.406 2.898 ( -0.000 0.189 -0.707) 0.732 2.966 ( 0.000 -3.070 7.764) 8.349 2.975 ( 0.000 2.793 4.495) 5.292 3.002 ( 0.000 13.838 -0.920) 13.868 3.059 ( 0.000 6.505 10.368) 12.239 3.156 ( -0.000 -13.147 -7.598) 15.185 3.209 ( -0.000 -3.893 -13.817) 14.355 3.283 ( -0.000 -6.526 -2.890) 7.137 3.505 ( -0.000 -6.986 -4.692) 8.415 3.631 ( -0.000 -2.255 -3.522) 4.182 3.656 ( -0.000 -3.048 -5.939) 6.676 3.742 ( 0.000 0.571 1.814) 1.902 3.852 ( -0.000 -5.693 -4.452) 7.227 3.932 ( 0.000 -3.890 1.442) 4.148 3.942 ( 0.000 0.668 -0.122) 0.679 3.990 ( -0.000 -2.875 -4.115) 5.020 4.071 ( -0.000 -3.370 -2.418) 4.147 4.133 ( -0.000 4.939 -3.287) 5.933 4.236 ( -0.000 -2.395 -4.319) 4.938 4.375 ( 0.000 -4.701 3.979) 6.159 4.392 ( 0.000 -9.499 7.763) 12.268 4.400 ( -0.000 8.779 -9.503) 12.937 4.618 ( 0.000 11.712 9.752) 15.241 4.951 ( -0.000 -14.359 -13.416) 19.651 5.118 ( -0.000 -3.575 -7.297) 8.125 5.256 ( -0.000 -6.713 -1.057) 6.796 5.272 ( -0.000 -0.259 -2.748) 2.760 5.443 ( 0.000 -1.488 4.951) 5.170 5.462 ( 0.000 -1.069 6.004) 6.098 5.472 ( -0.000 2.334 -5.119) 5.626 5.518 ( 0.000 8.715 -1.586) 8.859 5.588 ( 0.000 4.216 5.796) 7.167 5.698 ( 0.000 5.440 9.859) 11.260 5.727 ( 0.000 10.697 9.750) 14.474 5.772 ( 0.000 9.439 8.325) 12.586 6.564 ( -0.000 -8.000 -4.016) 8.952 6.572 ( -0.000 -2.948 -7.913) 8.444 6.601 ( -0.000 -4.242 -3.268) 5.355 7.532 ( -0.000 -2.286 -1.477) 2.722 7.632 ( 0.000 4.507 2.844) 5.330 8.077 ( 0.000 1.389 1.062) 1.748 8.126 ( -0.000 -8.613 -2.690) 9.023 8.267 ( -0.000 -1.648 -3.752) 4.098 8.267 ( -0.000 -3.666 -6.047) 7.072 8.364 ( -0.000 -6.672 -6.745) 9.487 8.413 ( -0.000 -1.511 -3.610) 3.913 8.459 ( -0.000 -0.837 -8.126) 8.169 8.533 ( -0.000 -4.087 -2.876) 4.998 8.549 ( 0.000 0.127 1.556) 1.561 8.647 ( 0.000 0.552 13.705) 13.716 8.687 ( -0.000 -7.999 -8.536) 11.698 8.751 ( 0.000 7.404 5.155) 9.022 8.854 ( 0.000 3.355 1.733) 3.776 8.854 ( 0.000 0.941 5.547) 5.626 8.867 ( -0.000 1.417 -2.898) 3.226 9.041 ( -0.000 -0.902 -1.152) 1.463 9.044 ( 0.000 2.689 1.309) 2.991 9.203 ( 0.000 9.147 3.982) 9.976 9.236 ( 0.000 2.728 6.371) 6.930 9.311 ( -0.000 3.882 -1.224) 4.070 9.372 ( 0.000 3.379 11.210) 11.708 9.527 ( -0.000 -4.734 -0.855) 4.811 9.552 ( -0.000 1.988 -5.514) 5.862 9.695 ( 0.000 3.671 6.687) 7.629 9.808 ( -0.000 0.025 -0.367) 0.367 9.844 ( 0.000 10.278 1.736) 10.424 9.844 ( 0.000 2.540 9.680) 10.008 10.317 ( -0.000 -4.998 -3.803) 6.280 10.340 ( -0.000 -0.358 -2.988) 3.010 10.354 ( 0.000 -2.346 1.301) 2.682 10.405 ( -0.000 -3.834 -10.612) 11.284 10.484 ( 0.000 -4.731 2.361) 5.287 10.510 ( 0.000 0.493 0.742) 0.891 10.528 ( -0.000 0.265 -0.339) 0.430 10.552 ( -0.000 -1.995 -0.338) 2.024 10.634 ( -0.000 -2.323 -2.047) 3.096 10.656 ( -0.000 -0.911 -0.171) 0.927 10.664 ( -0.000 2.120 -3.476) 4.072 10.720 ( 0.000 3.902 0.830) 3.990 10.767 ( 0.000 0.173 4.164) 4.167 11.138 ( -0.000 -2.909 -2.919) 4.121 11.483 ( -0.000 -8.460 -8.172) 11.762 11.611 ( -0.000 -1.606 -3.103) 3.494 11.660 ( 0.000 -0.835 0.889) 1.219 11.929 ( 0.000 1.496 1.151) 1.888 11.981 ( 0.000 2.430 2.087) 3.204 12.031 ( 0.000 4.068 2.675) 4.869 12.033 ( 0.000 2.620 4.406) 5.126 12.363 ( -0.000 -0.076 -3.562) 3.563 12.365 ( -0.000 -4.338 0.322) 4.350 12.405 ( 0.000 1.105 -0.083) 1.108 12.504 ( -0.000 -2.034 -1.722) 2.665 12.557 ( -0.000 0.733 -2.425) 2.533 12.563 ( 0.000 -1.731 1.135) 2.070 13.780 ( 0.000 5.389 5.362) 7.602 14.528 ( -0.000 -3.160 -4.740) 5.697 14.607 ( 0.000 -3.147 3.707) 4.862 14.680 ( -0.000 5.274 -1.449) 5.470 14.697 ( 0.000 5.055 6.199) 7.999 15.190 ( -0.000 -1.595 -0.803) 1.786 15.252 ( 0.000 2.552 2.154) 3.340 15.400 ( 0.000 0.477 0.371) 0.604 15.598 ( -0.000 -0.208 -0.924) 0.947 15.646 ( 0.000 1.510 2.392) 2.829 15.819 ( -0.000 -4.084 -3.848) 5.611 15.866 ( -0.000 -1.393 -2.451) 2.819 15.954 ( -0.000 -4.164 0.765) 4.233 15.998 ( -0.000 2.813 -2.492) 3.758 16.066 ( 0.000 3.527 4.274) 5.541 16.538 ( -0.000 -1.225 -0.910) 1.526 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 16.853 17.588) 24.359 1.269 ( 0.000 21.925 20.873) 30.272 2.056 ( -0.000 -10.098 -9.610) 13.940 2.131 ( 0.000 23.940 23.601) 33.618 2.329 ( -0.000 -3.207 -0.618) 3.266 2.421 ( 0.000 -0.609 0.486) 0.780 2.527 ( -0.000 -10.494 -8.855) 13.731 2.554 ( 0.000 6.177 0.941) 6.248 2.693 ( -0.000 0.376 -1.591) 1.635 2.771 ( -0.000 -8.609 -11.239) 14.157 2.798 ( 0.000 -3.978 1.171) 4.147 2.842 ( -0.000 1.880 -2.062) 2.791 3.054 ( 0.000 -2.232 2.278) 3.189 3.070 ( -0.000 2.219 -1.800) 2.857 3.091 ( -0.000 6.121 -3.206) 6.910 3.145 ( 0.000 -5.003 9.623) 10.846 3.249 ( -0.000 -8.834 -5.097) 10.199 3.303 ( 0.000 4.731 10.096) 11.149 3.345 ( 0.000 12.057 1.733) 12.181 3.500 ( 0.000 -1.829 1.113) 2.141 3.562 ( -0.000 0.006 -4.730) 4.730 3.720 ( -0.000 -1.198 -4.563) 4.717 3.786 ( -0.000 1.038 -1.950) 2.209 3.859 ( 0.000 -10.791 4.167) 11.568 3.885 ( -0.000 -8.083 -0.553) 8.102 3.910 ( -0.000 -1.815 -3.710) 4.130 3.965 ( -0.000 2.247 -8.923) 9.201 4.128 ( -0.000 -0.500 -9.049) 9.063 4.212 ( -0.000 10.974 -13.127) 17.110 4.243 ( -0.000 -19.987 1.675) 20.057 4.368 ( 0.000 -6.974 6.933) 9.834 4.479 ( 0.000 8.913 6.601) 11.091 4.483 ( -0.000 -11.039 -10.196) 15.027 4.900 ( 0.000 9.865 5.218) 11.160 4.984 ( -0.000 -0.590 -9.885) 9.903 5.174 ( 0.000 -9.737 5.953) 11.413 5.243 ( -0.000 -1.058 -0.074) 1.060 5.360 ( -0.000 -1.848 -8.456) 8.655 5.562 ( 0.000 2.429 8.033) 8.392 5.622 ( 0.000 6.715 7.450) 10.030 5.657 ( 0.000 12.261 -0.630) 12.277 5.721 ( 0.000 0.666 6.027) 6.063 5.915 ( 0.000 6.078 6.869) 9.172 5.982 ( 0.000 4.508 4.547) 6.403 6.001 ( 0.000 6.839 7.372) 10.056 6.326 ( -0.000 -12.751 -5.603) 13.927 6.364 ( -0.000 -2.789 -12.413) 12.722 6.442 ( -0.000 -7.639 -5.298) 9.296 7.513 ( 0.000 1.786 0.730) 1.929 7.757 ( 0.000 3.421 4.626) 5.753 7.873 ( -0.000 -9.153 -8.792) 12.691 8.038 ( -0.000 -2.881 -6.900) 7.477 8.168 ( 0.000 -5.721 3.554) 6.735 8.259 ( 0.000 0.755 1.509) 1.687 8.266 ( -0.000 -0.120 -1.498) 1.503 8.347 ( -0.000 -2.319 -4.880) 5.403 8.352 ( -0.000 3.824 -8.978) 9.759 8.430 ( 0.000 0.725 3.092) 3.176 8.496 ( -0.000 -6.471 -2.442) 6.917 8.587 ( 0.000 -2.128 5.326) 5.735 8.768 ( -0.000 0.615 -7.914) 7.938 8.825 ( 0.000 -2.723 2.965) 4.026 8.947 ( 0.000 5.432 1.937) 5.767 8.963 ( -0.000 1.805 -0.722) 1.944 8.988 ( 0.000 -2.131 12.421) 12.603 9.013 ( 0.000 5.570 12.302) 13.504 9.128 ( -0.000 11.420 -3.419) 11.921 9.258 ( -0.000 2.503 -1.498) 2.917 9.324 ( -0.000 -2.429 -0.163) 2.435 9.391 ( 0.000 -2.731 1.641) 3.186 9.489 ( -0.000 -0.268 -2.827) 2.839 9.532 ( 0.000 5.031 3.607) 6.191 9.580 ( 0.000 5.140 3.539) 6.240 9.839 ( 0.000 2.503 3.030) 3.931 9.892 ( 0.000 2.392 5.139) 5.669 9.921 ( -0.000 -2.131 -7.437) 7.737 10.014 ( 0.000 3.147 7.060) 7.729 10.071 ( -0.000 -2.043 -6.554) 6.865 10.234 ( 0.000 -4.078 1.134) 4.233 10.305 ( -0.000 -6.998 1.203) 7.101 10.325 ( -0.000 0.057 -3.091) 3.092 10.430 ( -0.000 -4.008 -1.149) 4.170 10.464 ( -0.000 -0.248 -3.774) 3.783 10.497 ( -0.000 1.468 -7.745) 7.883 10.516 ( 0.000 0.566 2.621) 2.682 10.606 ( -0.000 -4.878 0.965) 4.972 10.665 ( 0.000 4.446 0.201) 4.451 10.703 ( -0.000 5.525 -1.814) 5.815 10.791 ( 0.000 -3.986 3.154) 5.083 10.805 ( 0.000 1.843 1.996) 2.717 11.044 ( -0.000 -1.741 -2.343) 2.919 11.245 ( -0.000 -7.470 -6.492) 9.897 11.561 ( -0.000 1.043 -1.920) 2.185 11.642 ( -0.000 -3.245 0.504) 3.284 11.979 ( 0.000 2.184 1.432) 2.611 12.024 ( 0.000 1.175 0.231) 1.197 12.124 ( 0.000 4.327 0.941) 4.428 12.154 ( 0.000 1.855 5.998) 6.278 12.301 ( 0.000 -4.963 1.082) 5.079 12.322 ( -0.000 1.367 -2.914) 3.218 12.433 ( 0.000 1.924 0.204) 1.934 12.440 ( -0.000 -3.147 -0.749) 3.235 12.503 ( -0.000 0.886 -5.862) 5.928 12.535 ( 0.000 -3.697 0.844) 3.793 13.984 ( 0.000 7.863 7.446) 10.829 14.387 ( -0.000 -5.502 -5.284) 7.628 14.637 ( 0.000 -4.237 7.715) 8.802 14.724 ( -0.000 7.617 -6.537) 10.037 14.899 ( 0.000 6.241 7.740) 9.943 15.148 ( -0.000 -2.039 -1.352) 2.446 15.326 ( 0.000 1.426 3.117) 3.428 15.397 ( -0.000 0.273 -1.286) 1.315 15.596 ( 0.000 1.180 -0.225) 1.201 15.703 ( -0.000 -3.547 -3.405) 4.917 15.706 ( 0.000 0.515 3.212) 3.253 15.808 ( -0.000 -0.472 -3.317) 3.350 15.910 ( 0.000 -4.993 3.444) 6.066 15.976 ( -0.000 2.332 -5.483) 5.958 16.197 ( 0.000 5.128 4.475) 6.807 16.473 ( -0.000 -4.081 -2.613) 4.846 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -0.000 -12.587 -13.501) 18.458 1.710 ( 0.000 12.587 13.501) 18.458 1.894 ( -0.000 -20.124 -19.632) 28.113 1.894 ( 0.000 20.124 19.632) 28.113 2.326 ( -0.000 -0.704 -2.552) 2.647 2.326 ( 0.000 0.704 2.552) 2.647 2.626 ( -0.000 0.255 -2.891) 2.902 2.626 ( 0.000 -0.255 2.891) 2.902 2.697 ( -0.000 -10.036 -0.638) 10.057 2.697 ( 0.000 10.036 0.638) 10.057 2.862 ( -0.000 1.569 -2.467) 2.924 2.862 ( 0.000 -1.569 2.467) 2.924 3.044 ( -0.000 -2.464 -0.145) 2.468 3.044 ( 0.000 2.464 0.145) 2.468 3.093 ( -0.000 3.737 -6.969) 7.908 3.093 ( 0.000 -3.737 6.969) 7.908 3.448 ( 0.000 -4.093 1.265) 4.284 3.448 ( -0.000 4.093 -1.265) 4.284 3.489 ( -0.000 -10.377 -11.329) 15.363 3.489 ( 0.000 10.377 11.329) 15.363 3.565 ( -0.000 -5.793 -8.799) 10.535 3.565 ( 0.000 5.793 8.799) 10.535 3.706 ( -0.000 -9.343 -1.497) 9.462 3.706 ( 0.000 9.343 1.497) 9.462 3.806 ( -0.000 8.899 -8.707) 12.450 3.806 ( 0.000 -8.899 8.707) 12.450 3.909 ( -0.000 4.616 -4.358) 6.349 3.909 ( 0.000 -4.616 4.358) 6.349 4.185 ( -0.000 13.996 -14.372) 20.061 4.185 ( 0.000 -13.996 14.372) 20.061 4.365 ( -0.000 5.663 -6.753) 8.813 4.365 ( 0.000 -5.663 6.753) 8.813 4.768 ( -0.000 -7.409 -11.324) 13.532 4.768 ( 0.000 7.409 11.324) 13.532 5.082 ( -0.000 -9.864 0.109) 9.865 5.082 ( 0.000 9.864 -0.109) 9.865 5.247 ( -0.000 0.430 -3.188) 3.217 5.247 ( 0.000 -0.430 3.188) 3.217 5.701 ( -0.000 -1.934 -3.447) 3.952 5.701 ( 0.000 1.934 3.447) 3.952 5.805 ( -0.000 5.043 -3.673) 6.239 5.805 ( 0.000 -5.043 3.673) 6.239 6.052 ( -0.000 -2.848 -2.026) 3.495 6.052 ( 0.000 2.848 2.026) 3.495 6.095 ( -0.000 -7.625 -4.560) 8.885 6.095 ( 0.000 7.625 4.560) 8.885 6.269 ( -0.000 -7.044 -0.127) 7.045 6.269 ( 0.000 7.044 0.127) 7.045 7.626 ( -0.000 -8.563 -3.993) 9.448 7.626 ( 0.000 8.563 3.993) 9.448 7.890 ( -0.000 -5.617 -3.280) 6.505 7.890 ( 0.000 5.617 3.280) 6.505 8.188 ( -0.000 0.606 -5.445) 5.478 8.188 ( 0.000 -0.606 5.445) 5.478 8.303 ( -0.000 4.226 -5.329) 6.801 8.303 ( 0.000 -4.226 5.329) 6.801 8.354 ( -0.000 -4.186 -4.148) 5.893 8.354 ( 0.000 4.186 4.148) 5.893 8.627 ( -0.000 -4.880 -6.612) 8.218 8.627 ( 0.000 4.880 6.612) 8.218 8.668 ( -0.000 5.798 -6.986) 9.079 8.668 ( 0.000 -5.798 6.986) 9.079 9.020 ( -0.000 -1.339 0.110) 1.344 9.020 ( 0.000 1.339 -0.110) 1.344 9.153 ( -0.000 4.717 -12.157) 13.040 9.153 ( 0.000 -4.717 12.157) 13.040 9.248 ( -0.000 0.549 -3.866) 3.905 9.248 ( 0.000 -0.549 3.866) 3.905 9.336 ( -0.000 1.056 -6.092) 6.183 9.336 ( 0.000 -1.056 6.092) 6.183 9.507 ( -0.000 -12.296 -5.441) 13.446 9.507 ( 0.000 12.296 5.441) 13.446 9.644 ( -0.000 1.521 -1.236) 1.960 9.644 ( 0.000 -1.521 1.236) 1.960 9.943 ( -0.000 -4.960 -1.778) 5.269 9.943 ( 0.000 4.960 1.778) 5.269 10.160 ( -0.000 -1.151 -6.302) 6.406 10.160 ( 0.000 1.151 6.302) 6.406 10.176 ( -0.000 -5.845 -5.003) 7.694 10.176 ( 0.000 5.845 5.003) 7.694 10.325 ( -0.000 -0.663 -6.838) 6.870 10.325 ( 0.000 0.663 6.838) 6.870 10.460 ( -0.000 -2.201 -1.622) 2.734 10.460 ( 0.000 2.201 1.622) 2.734 10.556 ( -0.000 -2.306 0.059) 2.307 10.556 ( 0.000 2.306 -0.059) 2.307 10.726 ( -0.000 -0.732 -0.714) 1.022 10.726 ( 0.000 0.732 0.714) 1.022 10.786 ( -0.000 1.414 -3.975) 4.218 10.786 ( 0.000 -1.414 3.975) 4.218 11.082 ( -0.000 -4.569 -3.221) 5.590 11.082 ( 0.000 4.569 3.221) 5.590 11.588 ( -0.000 -3.816 0.114) 3.818 11.588 ( 0.000 3.816 -0.114) 3.818 12.022 ( -0.000 -0.859 -0.851) 1.209 12.022 ( 0.000 0.859 0.851) 1.209 12.189 ( 0.000 -4.348 1.073) 4.479 12.189 ( -0.000 4.348 -1.073) 4.479 12.301 ( -0.000 0.509 -3.193) 3.233 12.301 ( 0.000 -0.509 3.193) 3.233 12.417 ( -0.000 2.118 -4.037) 4.559 12.417 ( 0.000 -2.118 4.037) 4.559 12.489 ( -0.000 -3.485 0.599) 3.536 12.489 ( 0.000 3.485 -0.599) 3.536 14.205 ( -0.000 -7.305 -6.359) 9.685 14.205 ( 0.000 7.305 6.359) 9.685 14.699 ( -0.000 5.704 -9.617) 11.181 14.699 ( 0.000 -5.704 9.617) 11.181 15.069 ( -0.000 -3.810 -4.245) 5.704 15.069 ( 0.000 3.810 4.245) 5.704 15.376 ( -0.000 0.659 -2.767) 2.844 15.376 ( 0.000 -0.659 2.767) 2.844 15.625 ( -0.000 -2.110 -1.207) 2.431 15.625 ( 0.000 2.110 1.207) 2.431 15.756 ( -0.000 0.428 -3.653) 3.678 15.756 ( 0.000 -0.428 3.653) 3.678 15.923 ( -0.000 3.045 -6.071) 6.792 15.923 ( 0.000 -3.045 6.071) 6.792 16.346 ( -0.000 -5.890 -3.926) 7.079 16.346 ( 0.000 5.890 3.926) 7.079 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 12.356 11.944 21.424) 27.465 1.112 ( 11.541 11.860 22.163) 27.660 1.913 ( 16.955 16.901 39.782) 46.430 2.172 ( -5.301 -5.308 -3.124) 8.126 2.288 ( -6.717 -4.884 -5.114) 9.754 2.373 ( -5.701 -6.552 -0.266) 8.689 2.556 ( 3.138 1.243 -2.736) 4.344 2.653 ( -6.774 -2.670 -9.674) 12.108 2.686 ( 0.772 -4.815 -5.225) 7.147 2.739 ( -4.322 -0.982 -1.290) 4.616 2.851 ( 1.498 -0.755 -5.572) 5.819 2.897 ( -2.525 -4.053 -5.492) 7.278 3.020 ( 4.568 7.869 -1.994) 9.314 3.061 ( 3.020 2.735 -3.905) 5.644 3.098 ( 3.221 -0.010 5.103) 6.035 3.147 ( -3.480 3.640 -1.274) 5.194 3.204 ( 2.445 -0.204 11.480) 11.739 3.295 ( 2.501 0.655 15.811) 16.021 3.409 ( 1.026 3.000 -11.260) 11.698 3.559 ( -1.515 -0.618 -6.239) 6.450 3.579 ( 1.864 -1.857 -3.780) 4.605 3.701 ( -2.137 -2.323 -6.331) 7.074 3.779 ( -0.599 2.749 -9.201) 9.621 3.848 ( 0.171 3.167 -5.020) 5.938 3.887 ( -3.398 -2.840 -2.010) 4.863 3.932 ( 4.293 -0.029 -8.660) 9.666 4.017 ( -4.865 -6.489 2.157) 8.392 4.116 ( 0.739 3.691 -3.640) 5.237 4.190 ( 8.098 -1.205 -1.685) 8.359 4.335 ( -1.909 1.570 -0.403) 2.504 4.390 ( -8.468 -3.648 10.557) 14.017 4.610 ( -15.256 5.183 3.521) 16.492 4.631 ( 6.354 -15.899 4.602) 17.729 4.767 ( -8.453 -1.203 -13.216) 15.734 4.869 ( 0.913 -10.365 -6.518) 12.278 5.096 ( -11.517 -6.795 1.804) 13.493 5.321 ( 4.710 7.685 -4.252) 9.966 5.423 ( 7.167 4.166 -3.095) 8.849 5.510 ( 1.868 2.942 0.047) 3.486 5.585 ( 3.902 3.804 5.360) 7.644 5.635 ( 1.091 -0.934 6.945) 7.092 5.736 ( 3.450 0.540 9.082) 9.730 5.794 ( 1.347 5.785 7.396) 9.486 5.926 ( 5.131 3.999 6.678) 9.323 5.970 ( 4.171 4.709 10.408) 12.162 6.376 ( -2.971 -1.823 -14.358) 14.775 6.456 ( -3.110 -6.582 -7.521) 10.467 6.484 ( -5.947 -3.661 -4.937) 8.553 7.555 ( 4.344 4.036 -3.478) 6.874 7.636 ( 5.732 5.494 -2.131) 8.221 8.029 ( -5.922 -3.520 -1.798) 7.120 8.084 ( 4.195 -2.024 -8.523) 9.713 8.132 ( -5.005 3.276 -5.718) 8.275 8.257 ( 1.809 -2.757 0.213) 3.304 8.285 ( -2.566 -0.498 -1.090) 2.832 8.338 ( 2.398 -2.062 -7.047) 7.724 8.401 ( 1.106 -0.018 -11.392) 11.446 8.450 ( 2.360 1.035 -1.613) 3.040 8.531 ( -0.964 2.207 -0.378) 2.438 8.595 ( 0.475 2.624 -0.658) 2.746 8.713 ( -3.316 2.358 5.296) 6.679 8.802 ( -2.212 -8.032 1.828) 8.529 8.878 ( 3.241 2.137 -0.882) 3.981 8.945 ( 4.090 5.935 3.217) 7.893 8.963 ( 0.631 7.406 6.022) 9.566 9.044 ( 4.434 4.617 -4.661) 7.918 9.136 ( 5.983 -4.033 4.977) 8.765 9.173 ( -1.619 -0.379 0.731) 1.816 9.380 ( -0.070 -1.433 11.627) 11.715 9.394 ( -3.827 0.946 -0.395) 3.962 9.407 ( -0.787 -1.160 3.530) 3.798 9.543 ( 4.835 3.892 1.005) 6.288 9.597 ( 3.513 1.519 1.239) 4.023 9.765 ( -1.523 -0.761 7.807) 7.990 9.827 ( -5.023 -3.113 8.615) 10.447 9.934 ( 4.654 2.098 2.249) 5.578 10.006 ( 0.230 0.559 7.658) 7.681 10.161 ( -1.524 -3.980 -11.964) 12.700 10.283 ( 0.493 0.004 -3.938) 3.969 10.316 ( -11.350 -0.862 -6.380) 13.048 10.336 ( -0.165 -1.553 1.837) 2.411 10.401 ( -3.051 -7.972 -1.023) 8.597 10.437 ( -0.406 0.143 -2.315) 2.355 10.525 ( -0.397 2.331 0.245) 2.377 10.585 ( 1.607 -4.217 2.354) 5.090 10.612 ( 0.118 4.947 -2.892) 5.732 10.654 ( 2.791 -0.167 0.811) 2.912 10.698 ( 2.818 -1.720 -0.371) 3.322 10.755 ( -0.305 2.038 1.969) 2.850 10.800 ( -0.630 1.584 1.399) 2.205 11.058 ( -2.748 -2.935 -3.999) 5.671 11.269 ( -9.231 -8.808 -6.438) 14.291 11.605 ( 3.976 0.696 -4.544) 6.078 11.642 ( -0.704 3.083 -1.594) 3.541 11.935 ( -1.797 -2.273 3.171) 4.296 12.025 ( -0.852 -1.207 1.426) 2.053 12.097 ( 3.800 2.795 2.531) 5.353 12.133 ( 1.539 2.861 6.214) 7.012 12.305 ( 0.517 1.480 -4.334) 4.609 12.366 ( -1.602 -0.907 0.437) 1.892 12.409 ( 1.021 -0.597 1.275) 1.739 12.460 ( -1.356 -0.258 -3.170) 3.458 12.507 ( 0.842 -1.215 -3.945) 4.213 12.560 ( -2.684 -1.679 0.662) 3.234 13.925 ( 4.104 3.957 9.175) 10.802 14.474 ( -0.240 -1.443 -4.711) 4.932 14.573 ( -1.981 3.831 -4.324) 6.107 14.701 ( 0.051 -5.170 7.634) 9.220 14.863 ( 5.193 5.478 6.894) 10.222 15.207 ( -1.456 -1.043 0.963) 2.034 15.261 ( -0.978 -0.538 3.257) 3.442 15.406 ( 0.872 0.448 -0.704) 1.207 15.599 ( 2.783 1.880 -3.126) 4.588 15.681 ( -0.090 1.279 3.146) 3.397 15.729 ( -0.359 -0.305 -6.892) 6.908 15.821 ( -2.323 -3.503 -0.435) 4.225 15.910 ( -1.489 1.334 -2.674) 3.339 16.030 ( 2.267 -0.838 0.769) 2.536 16.137 ( -0.640 -0.341 6.472) 6.513 16.494 ( -2.362 -1.704 -2.913) 4.119 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 5.816 10.487 17.460) 21.181 1.613 ( 3.189 14.670 19.102) 24.296 1.952 ( 1.468 -14.187 -4.904) 15.082 2.154 ( -6.342 -15.260 -10.035) 19.334 2.203 ( -10.393 -0.622 -0.182) 10.414 2.333 ( -5.113 -5.610 -4.533) 8.841 2.373 ( -15.511 -1.927 -4.707) 16.324 2.495 ( -13.112 -4.981 -7.250) 15.789 2.705 ( 6.768 7.489 2.838) 10.485 2.811 ( 6.009 4.132 1.862) 7.527 2.873 ( 7.282 9.875 8.781) 15.088 2.892 ( 5.231 5.077 4.605) 8.623 3.024 ( 4.067 2.473 -1.900) 5.125 3.101 ( 2.426 -1.638 -1.020) 3.100 3.164 ( 11.237 2.762 3.442) 12.073 3.215 ( 10.174 -0.981 -6.402) 12.061 3.368 ( 0.852 11.590 3.363) 12.098 3.382 ( 0.570 1.532 10.217) 10.347 3.444 ( -0.506 2.256 -3.042) 3.821 3.501 ( 2.458 -1.699 3.886) 4.902 3.589 ( 1.031 1.274 7.549) 7.725 3.608 ( -1.255 -2.472 -2.976) 4.068 3.680 ( 0.314 5.947 -11.442) 12.899 3.759 ( -6.534 -8.551 -2.723) 11.101 3.809 ( 2.615 7.040 -10.407) 12.833 3.890 ( 3.587 8.807 -7.571) 12.155 3.942 ( -0.184 -9.306 -0.536) 9.323 3.990 ( 4.034 -7.423 -7.885) 11.556 4.049 ( 8.360 -4.454 -12.925) 16.025 4.328 ( 4.023 -8.165 3.722) 9.834 4.397 ( -7.747 -6.967 12.109) 15.974 4.551 ( -7.470 -2.348 -4.559) 9.061 4.587 ( -6.029 0.052 9.587) 11.325 4.673 ( -10.435 0.596 1.358) 10.540 4.834 ( -11.401 -1.807 0.043) 11.543 5.019 ( -15.295 -9.015 4.474) 18.309 5.354 ( 10.392 3.533 -5.406) 12.235 5.409 ( 10.869 2.405 -0.585) 11.147 5.645 ( -1.052 7.792 -0.960) 7.921 5.693 ( 3.736 5.588 -0.020) 6.722 5.727 ( 0.995 0.086 8.875) 8.931 5.857 ( 2.930 -1.243 7.004) 7.693 5.992 ( -5.715 1.214 4.191) 7.190 6.001 ( 4.155 6.527 -1.090) 7.814 6.115 ( 0.041 -2.983 -6.917) 7.533 6.184 ( 1.914 5.234 0.985) 5.660 6.219 ( -1.456 -7.956 -7.521) 11.045 6.350 ( -2.183 -4.925 -2.951) 6.142 7.577 ( 7.809 6.094 -1.179) 9.976 7.744 ( 4.602 8.740 -4.772) 10.970 7.836 ( 2.174 -6.494 -2.399) 7.257 7.968 ( 4.222 -1.270 -6.521) 7.871 8.134 ( -5.591 8.157 -8.332) 12.931 8.175 ( -1.957 0.560 -9.187) 9.410 8.217 ( 1.715 -0.905 2.397) 3.083 8.298 ( 2.583 2.147 -1.832) 3.826 8.364 ( 2.065 1.780 0.575) 2.786 8.450 ( 5.482 0.313 -2.760) 6.145 8.564 ( 4.564 6.945 1.486) 8.442 8.660 ( 5.473 -2.233 1.253) 6.042 8.712 ( 4.068 -1.508 -1.007) 4.453 8.812 ( 2.163 -2.630 -5.745) 6.679 8.850 ( -4.313 11.272 -2.636) 12.354 8.994 ( -0.682 3.564 -4.067) 5.450 9.048 ( 1.224 1.912 -4.156) 4.736 9.121 ( -0.708 7.871 -0.772) 7.941 9.216 ( -1.784 1.184 8.975) 9.227 9.317 ( 2.240 1.766 11.423) 11.773 9.358 ( 0.430 -2.521 4.051) 4.791 9.392 ( -1.291 -8.298 4.475) 9.516 9.418 ( -4.241 -4.673 -1.327) 6.449 9.604 ( -2.032 -0.332 1.018) 2.297 9.651 ( 2.650 -0.866 5.780) 6.417 9.747 ( 0.306 -11.530 -4.973) 12.561 9.868 ( -5.276 -0.036 3.601) 6.388 9.994 ( -2.901 0.354 2.442) 3.808 10.035 ( -2.372 -0.159 6.178) 6.619 10.073 ( -5.975 1.333 -0.991) 6.201 10.158 ( -4.636 -4.345 -4.954) 8.057 10.269 ( -4.159 -6.028 -1.602) 7.497 10.357 ( 4.387 2.921 6.856) 8.648 10.381 ( 3.181 2.656 1.629) 4.453 10.468 ( 1.657 1.140 2.416) 3.143 10.490 ( 6.759 -4.174 -4.011) 8.899 10.561 ( 0.226 0.372 -0.008) 0.435 10.632 ( 1.761 -3.053 -0.728) 3.599 10.638 ( -2.260 4.203 -1.965) 5.161 10.686 ( 0.144 1.263 0.507) 1.369 10.788 ( -3.380 -2.004 -1.066) 4.071 10.807 ( -3.103 -1.620 0.547) 3.543 10.994 ( -4.504 -0.394 1.294) 4.703 11.091 ( -8.429 -6.126 -1.906) 10.593 11.570 ( 5.066 3.800 -3.830) 7.401 11.642 ( 1.579 -0.023 -1.560) 2.220 11.962 ( -4.737 -0.982 3.560) 6.006 12.005 ( -4.427 -2.928 0.747) 5.360 12.170 ( 3.929 3.278 0.748) 5.171 12.249 ( 1.009 0.415 2.939) 3.135 12.292 ( 1.309 2.417 -0.746) 2.848 12.338 ( 1.420 -3.103 0.949) 3.542 12.396 ( 0.348 1.048 -5.837) 5.940 12.438 ( -0.085 2.249 -0.194) 2.259 12.452 ( 0.614 -1.386 0.963) 1.796 12.526 ( -2.193 -3.133 0.065) 3.825 14.139 ( 4.005 5.655 8.906) 11.284 14.344 ( 3.781 -6.163 -4.957) 8.767 14.565 ( -4.863 6.198 -7.449) 10.842 14.749 ( -2.982 -5.278 8.774) 10.664 15.044 ( 4.226 4.718 5.853) 8.624 15.162 ( 3.680 -3.821 -1.306) 5.463 15.322 ( -3.414 2.913 -0.476) 4.513 15.396 ( 0.455 -1.308 1.187) 1.824 15.588 ( 1.679 3.386 -2.918) 4.775 15.631 ( 0.396 1.025 -5.871) 5.973 15.748 ( -1.237 0.268 3.337) 3.569 15.767 ( -0.335 -2.279 -0.591) 2.378 15.890 ( 0.938 3.093 -4.959) 5.919 16.020 ( 3.418 -5.323 5.378) 8.303 16.242 ( -4.138 2.830 4.599) 6.803 16.402 ( -3.950 -5.262 -2.087) 6.902 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 5.520 -16.950 -10.826) 20.856 1.633 ( 3.107 -20.753 -14.939) 25.758 1.943 ( 1.649 5.424 14.594) 15.656 2.121 ( -7.186 9.870 11.283) 16.624 2.218 ( -6.984 2.206 3.703) 8.207 2.332 ( -5.705 3.390 4.633) 8.093 2.402 ( -19.016 3.393 3.947) 19.716 2.490 ( -12.729 8.708 5.898) 16.512 2.697 ( 6.881 -3.264 -7.666) 10.806 2.815 ( 9.553 -6.466 -9.904) 15.204 2.848 ( 5.851 -4.722 -3.784) 8.418 2.924 ( 1.195 -1.200 -3.795) 4.156 3.023 ( 5.739 0.620 -0.297) 5.780 3.107 ( 6.705 1.077 -5.089) 8.486 3.174 ( 6.992 3.809 1.586) 8.118 3.231 ( 8.792 -5.233 -0.334) 10.237 3.287 ( 5.332 -6.808 -7.973) 11.762 3.366 ( 3.519 -0.036 -4.167) 5.454 3.448 ( -0.133 -3.124 -3.869) 4.975 3.560 ( -0.085 -1.364 0.778) 1.572 3.609 ( -2.231 4.260 0.770) 4.870 3.615 ( -2.025 -6.021 0.465) 6.370 3.655 ( -2.123 6.383 -3.376) 7.526 3.734 ( -0.917 3.491 3.754) 5.207 3.804 ( 3.234 7.989 -2.122) 8.876 3.885 ( 1.806 11.199 -5.847) 12.762 3.961 ( -0.066 -1.268 8.296) 8.393 4.011 ( 1.601 12.245 -6.548) 13.978 4.063 ( 10.726 12.418 17.306) 23.848 4.320 ( -0.809 -4.334 6.268) 7.663 4.369 ( -4.408 -9.241 0.887) 10.277 4.524 ( 0.111 -9.767 8.539) 12.973 4.574 ( -9.728 -1.052 1.847) 9.958 4.719 ( -16.077 0.549 -8.047) 17.987 4.869 ( -10.245 2.370 8.630) 13.604 4.986 ( -13.845 -7.392 6.915) 17.151 5.325 ( 13.104 4.825 -5.774) 15.111 5.460 ( 10.797 1.244 3.027) 11.282 5.564 ( -1.633 -0.091 -10.670) 10.794 5.737 ( 1.365 -0.939 -6.331) 6.544 5.770 ( 1.470 -7.383 1.343) 7.647 5.859 ( 1.997 -7.954 1.280) 8.300 5.939 ( -1.428 -1.730 -4.960) 5.443 6.026 ( 0.141 1.513 -3.781) 4.075 6.106 ( 1.463 9.212 1.877) 9.514 6.153 ( 2.356 -3.113 -0.063) 3.905 6.271 ( -3.989 6.943 3.237) 8.637 6.335 ( -0.847 2.066 5.386) 5.830 7.609 ( 6.667 -1.432 -6.161) 9.189 7.675 ( 6.225 7.681 -5.235) 11.187 7.904 ( 1.914 -0.721 3.965) 4.462 7.956 ( 1.927 8.946 2.882) 9.594 8.075 ( 0.478 6.501 -8.845) 10.988 8.189 ( -4.047 8.550 -2.552) 9.798 8.240 ( 0.647 1.307 0.793) 1.660 8.324 ( 1.899 0.998 -4.269) 4.777 8.359 ( -1.489 0.145 4.159) 4.420 8.473 ( 6.621 2.014 -2.452) 7.342 8.533 ( 7.205 1.127 -6.560) 9.809 8.600 ( 6.661 -1.963 -3.448) 7.753 8.735 ( 0.590 1.052 4.127) 4.300 8.847 ( 4.298 4.290 4.707) 7.683 8.905 ( -6.987 -3.972 -8.010) 11.347 8.928 ( 0.007 6.554 -7.986) 10.332 9.019 ( 4.017 6.023 -2.791) 7.759 9.115 ( -0.138 -0.200 -6.858) 6.863 9.228 ( 3.021 -5.805 -5.644) 8.642 9.292 ( -0.221 -6.725 3.242) 7.469 9.360 ( 0.189 -3.928 4.127) 5.701 9.376 ( -5.835 -4.595 7.568) 10.604 9.521 ( -4.480 -0.946 3.982) 6.068 9.561 ( -1.643 -8.181 -1.355) 8.453 9.681 ( 1.258 -4.676 3.056) 5.726 9.754 ( 0.071 7.841 14.045) 16.086 9.921 ( -5.603 -2.517 -4.238) 7.462 9.941 ( -4.275 0.474 2.392) 4.921 9.946 ( -1.158 -5.905 -1.001) 6.100 10.115 ( -4.086 0.992 -1.235) 4.383 10.179 ( -2.692 -1.213 0.898) 3.086 10.245 ( -2.458 3.392 7.141) 8.279 10.321 ( 6.860 -3.422 -4.190) 8.737 10.441 ( -1.776 -6.556 -1.020) 6.868 10.467 ( 1.065 -0.693 -0.227) 1.291 10.488 ( 4.072 1.542 3.331) 5.482 10.550 ( 2.140 3.376 -0.037) 3.997 10.616 ( 2.632 -1.184 3.541) 4.568 10.678 ( -2.624 4.072 -5.876) 7.615 10.711 ( -2.153 0.068 0.176) 2.161 10.752 ( -0.581 -0.415 3.140) 3.220 10.800 ( -3.121 -0.527 0.884) 3.286 11.006 ( -5.060 -1.827 0.371) 5.392 11.080 ( -7.703 2.510 6.079) 10.129 11.588 ( 3.197 4.844 -3.519) 6.787 11.621 ( 3.715 0.430 -0.425) 3.764 11.967 ( -5.249 -3.773 1.174) 6.570 12.004 ( -4.510 -0.476 3.089) 5.487 12.190 ( 2.633 -0.276 -3.664) 4.520 12.229 ( 2.498 -3.581 0.074) 4.366 12.269 ( 2.810 0.810 -2.217) 3.670 12.347 ( 0.840 -0.526 1.861) 2.109 12.388 ( 1.051 4.738 -0.982) 4.952 12.451 ( -1.048 -1.204 -0.910) 1.837 12.473 ( -0.712 1.936 -0.066) 2.064 12.510 ( -1.394 -0.787 3.945) 4.257 14.145 ( 3.571 -9.316 -5.682) 11.482 14.340 ( 4.248 5.404 6.467) 9.438 14.544 ( -3.047 5.671 -6.553) 9.186 14.776 ( -5.745 -6.981 5.822) 10.753 15.039 ( 4.892 -5.681 -4.970) 8.995 15.163 ( 3.825 0.978 3.946) 5.582 15.311 ( -2.402 0.432 -3.335) 4.133 15.404 ( -0.472 -1.032 1.403) 1.804 15.595 ( 1.248 3.182 -3.531) 4.915 15.630 ( 0.344 5.828 -0.663) 5.876 15.725 ( 0.664 -2.354 -0.219) 2.456 15.791 ( -2.475 -0.782 2.489) 3.596 15.871 ( 2.788 3.920 -3.400) 5.890 16.037 ( 2.136 -4.055 5.443) 7.115 16.250 ( -5.197 -5.157 -2.915) 7.881 16.390 ( -2.742 2.524 5.064) 6.288 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -1.246 -1.246 1.246) 2.158 1.902 ( -3.746 -5.768 -4.342) 8.134 1.902 ( 0.298 2.320 7.790) 8.134 2.051 ( -4.562 -6.357 -2.616) 8.250 2.051 ( -0.973 0.822 8.151) 8.250 2.083 ( -7.295 -7.295 7.295) 12.636 2.282 ( -4.748 -5.274 2.647) 7.574 2.282 ( -3.698 -3.173 5.799) 7.574 2.767 ( 5.662 5.662 -5.662) 9.807 2.870 ( 2.225 1.314 -5.872) 6.415 2.870 ( 4.049 4.960 -0.402) 6.415 2.983 ( 4.202 4.202 -4.202) 7.278 3.081 ( 0.816 0.816 -0.816) 1.414 3.238 ( 5.983 5.435 -8.176) 11.497 3.238 ( 7.080 7.628 -4.887) 11.497 3.350 ( -1.103 -1.103 1.103) 1.910 3.395 ( 0.991 0.387 -3.408) 3.570 3.395 ( 2.199 2.804 0.217) 3.570 3.525 ( -0.657 -1.538 -2.869) 3.321 3.525 ( 1.106 1.987 2.420) 3.321 3.579 ( 2.287 2.287 -2.287) 3.962 3.622 ( -5.204 -5.746 3.035) 8.326 3.622 ( -4.120 -3.577 6.289) 8.326 3.763 ( 7.310 7.310 -7.310) 12.661 3.808 ( 7.367 6.279 -11.717) 15.198 3.808 ( 9.542 10.630 -5.192) 15.198 3.940 ( -1.720 -1.720 1.720) 2.979 4.032 ( 0.417 -2.595 -12.467) 12.741 4.032 ( 6.442 9.454 5.608) 12.741 4.051 ( -2.445 -2.445 2.445) 4.235 4.384 ( -6.033 -6.033 6.033) 10.450 4.566 ( -8.651 -10.733 0.322) 13.789 4.566 ( -4.486 -2.404 12.815) 13.789 4.724 ( -9.277 -10.631 3.864) 14.629 4.724 ( -6.571 -5.217 11.984) 14.629 4.919 ( -10.541 -10.541 10.541) 18.258 5.408 ( 6.605 6.605 -6.605) 11.441 5.548 ( 2.216 1.150 -6.481) 6.945 5.548 ( 4.348 5.415 -0.084) 6.945 5.754 ( 5.460 5.460 -5.460) 9.457 5.844 ( -5.221 -5.221 5.221) 9.043 5.921 ( 2.307 1.874 -4.040) 5.016 5.921 ( 3.174 3.607 -1.440) 5.016 5.979 ( -3.263 -3.263 3.263) 5.652 6.100 ( 1.290 0.323 -5.158) 5.327 6.100 ( 3.224 4.191 0.644) 5.327 6.284 ( -2.141 -3.123 -1.788) 4.187 6.284 ( -0.176 0.806 4.105) 4.187 7.645 ( 7.580 7.580 -7.580) 13.129 7.798 ( 3.376 1.808 -9.650) 10.382 7.798 ( 6.513 8.081 -0.239) 10.382 7.994 ( 3.365 2.475 -6.925) 8.087 7.994 ( 5.145 6.035 -1.585) 8.087 8.030 ( -0.256 -0.256 0.256) 0.443 8.288 ( -2.757 -3.644 -0.791) 4.637 8.288 ( -0.983 -0.096 4.531) 4.637 8.342 ( 6.392 6.392 -6.392) 11.071 8.569 ( 6.756 5.651 -11.172) 14.227 8.569 ( 8.964 10.068 -4.547) 14.227 8.725 ( 4.055 4.055 -4.055) 7.023 8.773 ( 1.469 1.103 -2.930) 3.458 8.773 ( 2.199 2.565 -0.738) 3.458 8.793 ( 8.071 8.071 -8.071) 13.980 8.946 ( -3.079 -3.663 0.741) 4.842 8.946 ( -1.910 -1.326 4.247) 4.842 9.207 ( 2.329 0.957 -7.817) 8.213 9.207 ( 5.073 6.445 0.415) 8.213 9.304 ( -4.895 -4.895 4.895) 8.479 9.434 ( -6.168 -6.168 6.168) 10.683 9.437 ( -6.466 -6.771 5.246) 10.733 9.437 ( -5.856 -5.551 7.077) 10.733 9.684 ( -0.107 -1.197 -4.252) 4.418 9.684 ( 2.072 3.162 2.286) 4.418 9.730 ( -2.712 -2.712 2.712) 4.697 9.791 ( -10.988 -10.988 10.988) 19.033 9.959 ( -0.162 -0.661 -1.834) 1.956 9.959 ( 0.836 1.335 1.160) 1.956 10.067 ( -6.300 -6.300 6.300) 10.913 10.181 ( -3.338 -4.172 0.004) 5.343 10.181 ( -1.671 -0.838 5.005) 5.343 10.476 ( 2.225 1.916 -3.457) 4.535 10.476 ( 2.841 3.149 -1.608) 4.535 10.485 ( 0.475 0.475 -0.475) 0.823 10.528 ( 3.919 3.919 -3.919) 6.789 10.593 ( -1.634 -1.634 1.634) 2.830 10.595 ( 0.231 -0.334 -2.492) 2.525 10.595 ( 1.361 1.927 0.899) 2.525 10.706 ( -3.251 -3.501 2.254) 5.283 10.706 ( -2.753 -2.503 3.750) 5.283 10.751 ( -1.363 -1.363 1.363) 2.361 10.994 ( -5.157 -5.703 2.972) 8.243 10.994 ( -4.064 -3.518 6.249) 8.243 11.578 ( 5.507 5.507 -5.507) 9.538 11.647 ( 1.718 1.718 -1.718) 2.975 11.961 ( -4.394 -4.610 3.532) 7.282 11.961 ( -3.963 -3.747 4.825) 7.282 12.233 ( 1.480 0.949 -3.606) 4.012 12.233 ( 2.543 3.075 -0.417) 4.012 12.343 ( -0.849 -1.331 -1.076) 1.911 12.343 ( 0.113 0.595 1.812) 1.911 12.348 ( 3.300 3.300 -3.300) 5.716 12.436 ( 0.473 0.473 -0.473) 0.819 12.486 ( -1.865 -2.323 0.032) 2.979 12.486 ( -0.948 -0.490 2.782) 2.979 14.321 ( 0.375 -0.745 -4.854) 4.925 14.321 ( 2.614 3.734 1.865) 4.925 14.413 ( 1.279 1.279 -1.279) 2.216 14.787 ( -6.450 -6.450 6.450) 11.171 15.143 ( 1.359 1.359 -1.359) 2.354 15.229 ( -0.116 -1.475 -5.318) 5.520 15.229 ( 2.601 3.959 2.833) 5.520 15.417 ( -2.121 -2.121 2.121) 3.674 15.576 ( 2.879 2.724 -3.495) 5.284 15.576 ( 3.187 3.341 -2.570) 5.284 15.768 ( -1.864 -2.108 0.888) 2.951 15.768 ( -1.376 -1.132 2.352) 2.951 15.854 ( 5.164 5.164 -5.164) 8.945 16.163 ( -4.424 -6.211 -2.726) 8.098 16.163 ( -0.849 0.939 7.999) 8.098 16.358 ( -4.197 -4.197 4.197) 7.269 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 12.875 12.875 12.875) 22.300 1.478 ( 12.875 12.875 12.875) 22.300 2.010 ( -4.860 -4.860 -4.860) 8.418 2.155 ( -4.882 -4.882 -4.882) 8.455 2.155 ( -4.882 -4.882 -4.882) 8.455 2.191 ( -7.318 -7.318 -7.318) 12.675 2.418 ( -11.793 -11.793 -11.793) 20.425 2.418 ( -11.793 -11.793 -11.793) 20.425 2.684 ( 16.158 16.158 16.158) 27.987 2.833 ( 9.250 9.250 9.250) 16.022 2.901 ( 1.608 1.608 1.608) 2.785 2.901 ( 1.608 1.608 1.608) 2.785 3.068 ( -0.977 -0.977 -0.977) 1.693 3.166 ( 3.213 3.213 3.213) 5.565 3.166 ( 3.213 3.213 3.213) 5.565 3.320 ( 4.878 4.878 4.878) 8.449 3.320 ( 4.878 4.878 4.878) 8.449 3.419 ( 0.237 0.237 0.237) 0.411 3.433 ( 7.046 7.046 7.046) 12.204 3.552 ( -0.971 -0.971 -0.971) 1.682 3.552 ( -0.971 -0.971 -0.971) 1.682 3.642 ( -1.534 -1.534 -1.534) 2.657 3.748 ( -3.319 -3.319 -3.319) 5.749 3.779 ( -2.210 -2.210 -2.210) 3.828 3.779 ( -2.210 -2.210 -2.210) 3.828 4.005 ( 3.098 3.098 3.098) 5.365 4.039 ( -0.003 -0.003 -0.003) 0.004 4.039 ( -0.003 -0.003 -0.003) 0.004 4.298 ( 1.577 1.577 1.577) 2.731 4.298 ( 1.577 1.577 1.577) 2.731 4.419 ( -4.753 -4.753 -4.753) 8.233 4.449 ( -3.636 -3.636 -3.636) 6.297 4.449 ( -3.636 -3.636 -3.636) 6.297 4.634 ( -8.435 -8.435 -8.435) 14.609 4.690 ( -7.521 -7.521 -7.521) 13.027 4.690 ( -7.521 -7.521 -7.521) 13.027 5.449 ( 3.545 3.545 3.545) 6.140 5.571 ( 2.405 2.405 2.405) 4.166 5.626 ( 2.549 2.549 2.549) 4.415 5.626 ( 2.549 2.549 2.549) 4.415 5.790 ( 3.645 3.645 3.645) 6.314 5.790 ( 3.645 3.645 3.645) 6.314 5.885 ( 3.244 3.244 3.244) 5.619 6.087 ( 3.932 3.932 3.932) 6.810 6.087 ( 3.932 3.932 3.932) 6.810 6.230 ( -7.918 -7.918 -7.918) 13.715 6.318 ( -4.108 -4.108 -4.108) 7.115 6.318 ( -4.108 -4.108 -4.108) 7.115 7.719 ( 4.090 4.090 4.090) 7.084 7.719 ( 4.090 4.090 4.090) 7.084 7.953 ( -1.491 -1.491 -1.491) 2.583 8.111 ( -0.560 -0.560 -0.560) 0.971 8.111 ( -0.560 -0.560 -0.560) 0.971 8.155 ( -4.461 -4.461 -4.461) 7.727 8.272 ( -4.580 -4.580 -4.580) 7.933 8.272 ( -4.580 -4.580 -4.580) 7.933 8.395 ( 6.633 6.633 6.633) 11.488 8.621 ( 1.970 1.970 1.970) 3.412 8.621 ( 1.970 1.970 1.970) 3.412 8.638 ( 8.010 8.010 8.010) 13.874 8.765 ( 3.651 3.651 3.651) 6.323 8.765 ( 3.651 3.651 3.651) 6.323 8.998 ( 1.994 1.994 1.994) 3.453 8.998 ( 1.994 1.994 1.994) 3.453 9.022 ( -4.342 -4.342 -4.342) 7.521 9.073 ( 0.808 0.808 0.808) 1.399 9.239 ( 6.696 6.696 6.696) 11.598 9.276 ( -0.663 -0.663 -0.663) 1.148 9.276 ( -0.663 -0.663 -0.663) 1.148 9.324 ( -1.817 -1.817 -1.817) 3.147 9.324 ( -1.817 -1.817 -1.817) 3.147 9.589 ( -6.634 -6.634 -6.634) 11.490 9.700 ( -2.272 -2.272 -2.272) 3.935 9.745 ( 3.585 3.585 3.585) 6.209 9.745 ( 3.585 3.585 3.585) 6.209 9.963 ( -7.862 -7.862 -7.862) 13.617 10.000 ( -0.526 -0.526 -0.526) 0.911 10.000 ( -0.526 -0.526 -0.526) 0.911 10.207 ( -4.159 -4.159 -4.159) 7.204 10.207 ( -4.159 -4.159 -4.159) 7.204 10.366 ( 4.641 4.641 4.641) 8.038 10.366 ( 4.641 4.641 4.641) 8.038 10.471 ( 2.167 2.167 2.167) 3.753 10.573 ( 0.818 0.818 0.818) 1.417 10.573 ( 0.818 0.818 0.818) 1.417 10.650 ( -0.792 -0.792 -0.792) 1.372 10.650 ( -0.792 -0.792 -0.792) 1.372 10.707 ( 0.062 0.062 0.062) 0.107 10.770 ( -1.295 -1.295 -1.295) 2.243 10.770 ( -1.295 -1.295 -1.295) 2.243 10.938 ( -4.600 -4.600 -4.600) 7.967 10.998 ( -7.765 -7.765 -7.765) 13.449 11.670 ( 1.221 1.221 1.221) 2.115 11.670 ( 1.221 1.221 1.221) 2.115 11.870 ( -1.455 -1.455 -1.455) 2.521 11.951 ( -3.319 -3.319 -3.319) 5.749 12.213 ( 3.260 3.260 3.260) 5.646 12.213 ( 3.260 3.260 3.260) 5.646 12.333 ( -0.144 -0.144 -0.144) 0.249 12.333 ( -0.144 -0.144 -0.144) 0.249 12.425 ( 0.702 0.702 0.702) 1.216 12.448 ( -0.176 -0.176 -0.176) 0.305 12.484 ( -1.815 -1.815 -1.815) 3.144 12.484 ( -1.815 -1.815 -1.815) 3.144 14.100 ( 7.338 7.338 7.338) 12.709 14.471 ( -0.785 -0.785 -0.785) 1.359 14.589 ( -1.836 -1.836 -1.836) 3.180 14.589 ( -1.836 -1.836 -1.836) 3.180 15.038 ( 6.057 6.057 6.057) 10.491 15.245 ( 1.158 1.158 1.158) 2.006 15.245 ( 1.158 1.158 1.158) 2.006 15.398 ( -1.344 -1.344 -1.344) 2.328 15.665 ( 0.171 0.171 0.171) 0.296 15.665 ( 0.171 0.171 0.171) 0.296 15.724 ( -1.470 -1.470 -1.470) 2.546 15.724 ( -1.470 -1.470 -1.470) 2.546 15.931 ( 1.846 1.846 1.846) 3.197 16.098 ( 0.643 0.643 0.643) 1.113 16.098 ( 0.643 0.643 0.643) 1.113 16.382 ( -5.095 -5.095 -5.095) 8.824 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 5.061 -4.492 -8.903) 11.183 1.805 ( 5.061 4.492 8.903) 11.183 1.882 ( 1.608 -8.973 -11.179) 14.425 1.882 ( 1.608 8.973 11.179) 14.425 2.087 ( -9.806 -5.114 -3.384) 11.566 2.087 ( -9.806 5.114 3.384) 11.566 2.196 ( -12.637 -3.500 -3.992) 13.707 2.196 ( -12.637 3.500 3.992) 13.707 2.875 ( 4.976 -1.986 -2.819) 6.054 2.875 ( 4.976 1.986 2.819) 6.054 2.985 ( -1.458 -2.709 -3.484) 4.648 2.985 ( -1.458 2.709 3.484) 4.648 3.190 ( 7.966 1.500 -6.796) 10.578 3.190 ( 7.966 -1.500 6.796) 10.578 3.316 ( 5.470 -5.064 -5.721) 9.397 3.316 ( 5.470 5.064 5.721) 9.397 3.434 ( -0.654 -0.715 -4.475) 4.579 3.434 ( -0.654 0.715 4.475) 4.579 3.518 ( -2.486 -1.738 -0.699) 3.113 3.518 ( -2.486 1.738 0.699) 3.113 3.576 ( 6.512 -2.391 -3.781) 7.901 3.576 ( 6.512 2.391 3.781) 7.901 3.771 ( -1.600 3.461 -6.986) 7.958 3.771 ( -1.600 -3.461 6.986) 7.958 3.883 ( 12.730 -13.431 -12.590) 22.382 3.883 ( 12.730 13.431 12.590) 22.382 4.022 ( 7.359 3.581 -9.544) 12.572 4.022 ( 7.359 -3.581 9.544) 12.572 4.237 ( 0.660 2.069 -10.405) 10.629 4.237 ( 0.660 -2.069 10.405) 10.629 4.346 ( 0.337 5.308 -6.445) 8.356 4.346 ( 0.337 -5.308 6.445) 8.356 4.493 ( -17.436 9.908 -16.672) 26.079 4.493 ( -17.436 -9.908 16.672) 26.079 4.595 ( -15.658 -0.553 -5.168) 16.499 4.595 ( -15.658 0.553 5.168) 16.499 5.545 ( 7.327 -1.554 -3.961) 8.473 5.545 ( 7.327 1.554 3.961) 8.473 5.675 ( -2.126 2.652 -6.508) 7.342 5.675 ( -2.126 -2.652 6.508) 7.342 5.872 ( 3.942 1.296 -2.622) 4.908 5.872 ( 3.942 -1.296 2.622) 4.908 5.992 ( -3.515 -5.983 -6.019) 9.186 5.992 ( -3.515 5.983 6.019) 9.186 6.150 ( 3.583 -2.304 -2.563) 4.972 6.150 ( 3.583 2.304 2.563) 4.972 6.252 ( -2.015 -2.111 -2.046) 3.564 6.252 ( -2.015 2.111 2.046) 3.564 7.821 ( 9.752 -6.089 -2.158) 11.697 7.821 ( 9.752 6.089 2.158) 11.697 7.943 ( 3.358 -8.276 -4.060) 9.811 7.943 ( 3.358 8.276 4.060) 9.811 8.140 ( -5.661 -0.029 -4.190) 7.044 8.140 ( -5.661 0.029 4.190) 7.044 8.180 ( -5.516 -0.987 -3.908) 6.832 8.180 ( -5.516 0.987 3.908) 6.832 8.568 ( 11.324 -1.539 -6.239) 13.020 8.568 ( 11.324 1.539 6.239) 13.020 8.778 ( 7.703 -3.049 -3.571) 9.021 8.778 ( 7.703 3.049 3.571) 9.021 8.813 ( 8.461 -3.428 -6.451) 11.178 8.813 ( 8.461 3.428 6.451) 11.178 8.974 ( -1.126 -7.404 -6.497) 9.915 8.974 ( -1.126 7.404 6.497) 9.915 9.083 ( -2.696 7.567 -8.283) 11.538 9.083 ( -2.696 -7.567 8.283) 11.538 9.199 ( -6.598 0.679 -2.117) 6.963 9.199 ( -6.598 -0.679 2.117) 6.963 9.327 ( -1.098 -6.715 -4.879) 8.373 9.327 ( -1.098 6.715 4.879) 8.373 9.423 ( -5.727 8.298 -10.013) 14.209 9.423 ( -5.727 -8.298 10.013) 14.209 9.671 ( 2.565 -2.993 -3.599) 5.337 9.671 ( 2.565 2.993 3.599) 5.337 9.860 ( -8.454 1.748 -4.032) 9.528 9.860 ( -8.454 -1.748 4.032) 9.528 9.995 ( 1.497 -0.915 -2.977) 3.455 9.995 ( 1.497 0.915 2.977) 3.455 10.127 ( -4.490 -2.044 -0.750) 4.989 10.127 ( -4.490 2.044 0.750) 4.989 10.513 ( 7.200 -3.599 -1.338) 8.160 10.513 ( 7.200 3.599 1.338) 8.160 10.531 ( 6.542 -2.855 -2.040) 7.424 10.531 ( 6.542 2.855 2.040) 7.424 10.590 ( 1.890 -0.728 -2.203) 2.993 10.590 ( 1.890 0.728 2.203) 2.993 10.671 ( -3.957 -2.398 -2.355) 5.192 10.671 ( -3.957 2.398 2.355) 5.192 10.716 ( -3.149 2.122 -3.340) 5.057 10.716 ( -3.149 -2.122 3.340) 5.057 10.874 ( -10.651 -0.829 -0.853) 10.718 10.874 ( -10.651 0.829 0.853) 10.718 11.690 ( 5.201 -0.495 -0.170) 5.228 11.690 ( 5.201 0.495 0.170) 5.228 11.870 ( -6.718 -1.510 -1.525) 7.053 11.870 ( -6.718 1.510 1.525) 7.053 12.273 ( 3.214 -1.272 -0.267) 3.467 12.273 ( 3.214 1.272 0.267) 3.467 12.328 ( 0.332 -0.310 -1.574) 1.638 12.328 ( 0.332 0.310 1.574) 1.638 12.432 ( 0.673 1.443 -1.977) 2.538 12.432 ( 0.673 -1.443 1.977) 2.538 12.459 ( -1.393 -1.084 -0.113) 1.768 12.459 ( -1.393 1.084 0.113) 1.768 14.330 ( 7.441 -7.408 -7.320) 12.800 14.330 ( 7.441 7.408 7.320) 12.800 14.570 ( -7.350 5.843 -7.049) 11.741 14.570 ( -7.350 -5.843 7.049) 11.741 15.191 ( 6.092 -3.398 -3.762) 7.925 15.191 ( 6.092 3.398 3.762) 7.925 15.334 ( -2.889 -1.746 -3.545) 4.895 15.334 ( -2.889 1.746 3.545) 4.895 15.648 ( 1.541 -0.778 -0.458) 1.786 15.648 ( 1.541 0.778 0.458) 1.786 15.715 ( -2.446 -0.253 -1.050) 2.674 15.715 ( -2.446 0.253 1.050) 2.674 16.014 ( 5.798 -1.386 -4.890) 7.710 16.014 ( 5.798 1.386 4.890) 7.710 16.224 ( -7.032 -4.352 -5.449) 9.903 16.224 ( -7.032 4.352 5.449) 9.903 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 28.384 0.000 0.000) 28.384 0.883 ( 28.887 0.000 0.000) 28.887 1.645 ( 53.158 0.000 0.000) 53.158 2.272 ( -1.493 -0.000 -0.000) 1.493 2.423 ( -1.094 -0.000 -0.000) 1.094 2.453 ( -1.820 -0.000 -0.000) 1.820 2.539 ( 2.935 0.000 0.000) 2.935 2.554 ( -4.964 -0.000 -0.000) 4.964 2.788 ( -5.416 -0.000 -0.000) 5.416 2.800 ( 1.888 0.000 0.000) 1.888 2.803 ( -2.575 -0.000 -0.000) 2.575 2.846 ( -4.819 -0.000 -0.000) 4.819 2.956 ( -19.267 -0.000 -0.000) 19.267 3.076 ( 9.686 0.000 0.000) 9.686 3.087 ( -6.489 -0.000 -0.000) 6.489 3.218 ( 8.546 0.000 0.000) 8.546 3.240 ( -8.881 -0.000 -0.000) 8.881 3.261 ( 18.129 0.000 0.000) 18.129 3.335 ( -14.420 -0.000 -0.000) 14.420 3.572 ( -5.870 -0.000 -0.000) 5.870 3.615 ( -8.469 -0.000 -0.000) 8.469 3.737 ( 1.744 0.000 0.000) 1.744 3.793 ( -17.591 -0.000 -0.000) 17.591 3.823 ( -7.389 -0.000 -0.000) 7.389 3.843 ( -8.532 -0.000 -0.000) 8.532 3.890 ( -13.589 -0.000 -0.000) 13.589 4.081 ( -2.766 -0.000 -0.000) 2.766 4.097 ( -0.339 -0.000 -0.000) 0.339 4.112 ( 6.788 0.000 0.000) 6.788 4.410 ( 7.376 0.000 0.000) 7.376 4.540 ( 9.639 0.000 0.000) 9.639 4.655 ( 11.213 0.000 0.000) 11.213 4.723 ( 13.965 0.000 0.000) 13.965 4.908 ( -11.561 -0.000 -0.000) 11.561 5.016 ( -13.031 -0.000 -0.000) 13.031 5.090 ( -12.172 -0.000 -0.000) 12.172 5.095 ( -8.722 -0.000 -0.000) 8.722 5.386 ( -2.101 -0.000 -0.000) 2.101 5.497 ( 5.529 0.000 0.000) 5.529 5.544 ( -0.267 -0.000 -0.000) 0.267 5.669 ( 6.589 0.000 0.000) 6.589 5.703 ( 10.476 0.000 0.000) 10.476 5.738 ( 7.256 0.000 0.000) 7.256 5.794 ( 14.867 0.000 0.000) 14.867 5.910 ( 13.228 0.000 0.000) 13.228 6.412 ( -15.756 -0.000 -0.000) 15.756 6.532 ( -8.245 -0.000 -0.000) 8.245 6.562 ( -6.029 -0.000 -0.000) 6.029 7.485 ( -3.609 -0.000 -0.000) 3.609 7.494 ( -4.787 -0.000 -0.000) 4.787 8.020 ( -6.784 -0.000 -0.000) 6.784 8.159 ( -1.981 -0.000 -0.000) 1.981 8.228 ( -3.390 -0.000 -0.000) 3.390 8.234 ( -13.661 -0.000 -0.000) 13.661 8.311 ( -12.229 -0.000 -0.000) 12.229 8.340 ( -3.228 -0.000 -0.000) 3.228 8.393 ( -2.041 -0.000 -0.000) 2.041 8.417 ( -18.329 -0.000 -0.000) 18.329 8.521 ( 3.595 0.000 0.000) 3.595 8.629 ( -1.047 -0.000 -0.000) 1.047 8.686 ( 7.459 0.000 0.000) 7.459 8.791 ( -3.953 -0.000 -0.000) 3.953 8.802 ( 4.849 0.000 0.000) 4.849 8.891 ( -1.154 -0.000 -0.000) 1.154 8.957 ( -7.464 -0.000 -0.000) 7.464 9.045 ( 16.454 0.000 0.000) 16.454 9.142 ( 10.208 0.000 0.000) 10.208 9.177 ( 0.074 0.000 0.000) 0.074 9.215 ( -1.374 -0.000 -0.000) 1.374 9.419 ( 17.397 0.000 0.000) 17.397 9.441 ( 0.607 0.000 0.000) 0.607 9.520 ( 1.851 0.000 0.000) 1.851 9.604 ( -1.158 -0.000 -0.000) 1.158 9.720 ( 8.064 0.000 0.000) 8.064 9.873 ( 9.733 0.000 0.000) 9.733 9.901 ( 9.127 0.000 0.000) 9.127 10.017 ( 12.714 0.000 0.000) 12.714 10.207 ( -12.919 -0.000 -0.000) 12.919 10.283 ( -7.109 -0.000 -0.000) 7.109 10.355 ( 0.601 0.000 0.000) 0.601 10.395 ( -0.353 -0.000 -0.000) 0.353 10.485 ( -1.780 -0.000 -0.000) 1.780 10.511 ( 0.853 0.000 0.000) 0.853 10.530 ( 1.029 0.000 0.000) 1.029 10.542 ( -9.262 -0.000 -0.000) 9.262 10.595 ( -5.176 -0.000 -0.000) 5.176 10.645 ( 1.639 0.000 0.000) 1.639 10.661 ( 1.745 0.000 0.000) 1.745 10.755 ( 1.493 0.000 0.000) 1.493 10.759 ( 5.756 0.000 0.000) 5.756 11.100 ( -4.777 -0.000 -0.000) 4.777 11.440 ( -8.580 -0.000 -0.000) 8.580 11.550 ( -6.782 -0.000 -0.000) 6.782 11.619 ( -1.352 -0.000 -0.000) 1.352 11.951 ( 2.541 0.000 0.000) 2.541 12.041 ( 3.807 0.000 0.000) 3.807 12.043 ( 3.427 0.000 0.000) 3.427 12.099 ( 7.805 0.000 0.000) 7.805 12.290 ( -5.159 -0.000 -0.000) 5.159 12.386 ( -0.517 -0.000 -0.000) 0.517 12.413 ( 1.017 0.000 0.000) 1.017 12.487 ( -2.587 -0.000 -0.000) 2.587 12.496 ( -5.479 -0.000 -0.000) 5.479 12.595 ( 1.404 0.000 0.000) 1.404 13.865 ( 10.418 0.000 0.000) 10.418 14.524 ( -4.428 -0.000 -0.000) 4.428 14.541 ( -5.161 -0.000 -0.000) 5.161 14.744 ( 7.996 0.000 0.000) 7.996 14.748 ( 8.211 0.000 0.000) 8.211 15.276 ( 2.108 0.000 0.000) 2.108 15.281 ( 4.442 0.000 0.000) 4.442 15.380 ( -2.294 -0.000 -0.000) 2.294 15.556 ( -3.466 -0.000 -0.000) 3.466 15.653 ( 3.310 0.000 0.000) 3.310 15.735 ( -7.712 -0.000 -0.000) 7.712 15.884 ( -6.142 -0.000 -0.000) 6.142 15.890 ( -1.237 -0.000 -0.000) 1.237 16.048 ( 5.095 0.000 0.000) 5.095 16.138 ( 6.719 0.000 0.000) 6.719 16.512 ( -2.082 -0.000 -0.000) 2.082 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 24.113 -9.069 0.000) 25.762 1.390 ( 25.955 -10.890 0.000) 28.147 2.159 ( -2.535 13.053 -0.000) 13.297 2.300 ( -2.849 3.212 -0.000) 4.294 2.384 ( 8.522 8.480 0.000) 12.023 2.408 ( 2.136 0.399 0.000) 2.173 2.542 ( 13.110 -1.199 0.000) 13.165 2.599 ( -1.648 0.646 -0.000) 1.770 2.609 ( -4.821 -7.193 0.000) 8.660 2.674 ( -10.231 -1.069 -0.000) 10.287 2.755 ( -5.857 1.573 -0.000) 6.064 2.856 ( 1.236 -2.701 0.000) 2.970 2.930 ( -0.143 -12.817 0.000) 12.818 2.955 ( -5.619 -1.882 -0.000) 5.926 3.043 ( -8.424 0.516 -0.000) 8.440 3.129 ( -12.234 0.394 -0.000) 12.241 3.237 ( 8.598 -1.005 0.000) 8.657 3.371 ( -1.714 5.797 -0.000) 6.045 3.421 ( 5.334 0.143 0.000) 5.336 3.554 ( 0.358 -0.789 0.000) 0.867 3.562 ( 14.988 -3.632 0.000) 15.421 3.609 ( -8.656 -6.044 -0.000) 10.557 3.655 ( -13.124 -0.937 -0.000) 13.158 3.708 ( -10.879 -5.486 -0.000) 12.184 3.765 ( -2.851 1.327 -0.000) 3.145 3.771 ( -14.071 -9.821 -0.000) 17.159 3.993 ( 1.017 9.125 -0.000) 9.181 4.099 ( 4.770 5.514 -0.000) 7.291 4.316 ( -10.184 22.842 -0.000) 25.009 4.341 ( 8.667 -8.879 0.000) 12.408 4.521 ( 8.280 14.487 -0.000) 16.687 4.636 ( 4.191 7.767 -0.000) 8.825 4.757 ( 12.132 10.647 0.000) 16.141 4.866 ( -11.159 -5.779 -0.000) 12.566 4.905 ( 1.820 -5.314 0.000) 5.617 5.080 ( -0.401 -11.786 0.000) 11.792 5.093 ( -4.499 0.817 -0.000) 4.573 5.356 ( -2.214 -5.618 0.000) 6.039 5.479 ( -3.286 2.228 -0.000) 3.970 5.638 ( 4.042 -6.353 0.000) 7.530 5.790 ( 6.803 4.056 0.000) 7.921 5.808 ( 6.845 -4.658 0.000) 8.280 5.878 ( 7.012 -3.513 0.000) 7.843 6.001 ( -0.196 -2.806 0.000) 2.813 6.081 ( 8.752 0.988 0.000) 8.807 6.149 ( -11.568 0.653 -0.000) 11.586 6.363 ( -10.962 2.632 -0.000) 11.274 6.426 ( -5.671 4.570 -0.000) 7.283 7.479 ( -0.012 -3.937 0.000) 3.937 7.501 ( -7.365 -9.229 0.000) 11.808 7.935 ( -9.297 -6.212 -0.000) 11.181 7.976 ( -7.268 6.915 -0.000) 10.032 7.997 ( -14.317 1.362 -0.000) 14.381 8.143 ( -15.464 -4.722 -0.000) 16.169 8.214 ( -7.142 -1.249 -0.000) 7.250 8.290 ( 1.067 1.420 -0.000) 1.776 8.295 ( -0.876 -8.999 0.000) 9.042 8.398 ( -2.417 -2.255 -0.000) 3.305 8.532 ( -2.146 6.313 -0.000) 6.668 8.545 ( 1.359 3.676 -0.000) 3.919 8.762 ( -6.452 -1.808 -0.000) 6.701 8.798 ( -2.569 -4.928 0.000) 5.557 8.875 ( -1.350 -7.797 0.000) 7.913 8.897 ( -1.706 0.204 -0.000) 1.718 8.927 ( 5.221 -5.944 0.000) 7.911 9.022 ( 5.616 8.154 -0.000) 9.901 9.170 ( -6.240 -2.137 -0.000) 6.595 9.303 ( -1.121 -1.813 0.000) 2.132 9.374 ( 13.655 -1.086 0.000) 13.699 9.491 ( 4.485 -3.861 0.000) 5.919 9.531 ( 7.067 5.621 0.000) 9.030 9.615 ( 4.716 -1.013 0.000) 4.823 9.652 ( 9.245 -0.345 0.000) 9.252 9.900 ( 6.866 -1.786 0.000) 7.095 9.971 ( 5.464 3.839 0.000) 6.678 9.989 ( -8.228 5.259 -0.000) 9.765 10.044 ( 9.535 0.582 0.000) 9.552 10.110 ( 0.032 7.462 -0.000) 7.462 10.201 ( -3.406 -1.228 -0.000) 3.621 10.272 ( 1.439 5.227 -0.000) 5.422 10.347 ( -2.045 4.261 -0.000) 4.727 10.441 ( 6.797 -1.296 0.000) 6.920 10.497 ( -4.304 0.720 -0.000) 4.363 10.505 ( 2.197 -1.935 0.000) 2.928 10.523 ( 0.438 1.636 -0.000) 1.693 10.589 ( -8.968 -8.970 0.000) 12.684 10.658 ( 3.833 5.369 -0.000) 6.597 10.738 ( 4.934 -0.369 0.000) 4.948 10.767 ( -0.220 1.005 -0.000) 1.029 10.842 ( 5.108 0.969 0.000) 5.199 11.035 ( -1.358 -0.374 -0.000) 1.408 11.243 ( -6.826 7.182 -0.000) 9.909 11.501 ( -7.885 -5.523 -0.000) 9.627 11.590 ( 0.428 1.373 -0.000) 1.438 12.009 ( 3.206 -1.228 0.000) 3.433 12.069 ( 1.512 1.390 0.000) 2.054 12.113 ( 2.269 -3.107 0.000) 3.848 12.219 ( 7.891 0.834 0.000) 7.935 12.221 ( -4.074 -0.442 -0.000) 4.098 12.366 ( 0.422 1.707 -0.000) 1.758 12.383 ( -6.724 0.935 -0.000) 6.789 12.450 ( 2.281 -1.207 0.000) 2.581 12.461 ( -3.242 -1.298 -0.000) 3.492 12.585 ( 0.605 3.365 -0.000) 3.419 14.055 ( 10.811 -3.070 0.000) 11.238 14.408 ( -4.759 6.008 -0.000) 7.664 14.481 ( -4.883 -3.774 -0.000) 6.171 14.872 ( 6.217 -0.073 0.000) 6.217 14.916 ( 8.651 -4.256 0.000) 9.641 15.233 ( 0.585 8.075 -0.000) 8.096 15.299 ( -0.696 -1.617 0.000) 1.761 15.401 ( 1.571 -1.730 0.000) 2.337 15.526 ( -4.294 -3.458 -0.000) 5.514 15.619 ( -7.809 -0.580 -0.000) 7.831 15.704 ( 1.940 -0.168 0.000) 1.947 15.805 ( -4.805 -2.220 -0.000) 5.293 15.852 ( -1.416 1.711 -0.000) 2.221 16.110 ( 6.765 4.846 0.000) 8.322 16.259 ( 7.750 -1.873 0.000) 7.973 16.461 ( -2.531 2.753 -0.000) 3.740 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 25.542 0.000 10.921) 27.779 1.376 ( 24.203 0.000 8.521) 25.659 2.158 ( -2.884 0.000 -11.693) 12.044 2.349 ( 11.070 0.000 -2.555) 11.361 2.376 ( -1.778 0.000 -6.528) 6.766 2.451 ( 0.156 -0.000 3.325) 3.328 2.472 ( 0.663 0.000 -5.778) 5.815 2.592 ( 14.907 0.000 2.817) 15.171 2.598 ( -7.468 -0.000 2.333) 7.824 2.665 ( -14.936 -0.000 -2.766) 15.190 2.742 ( -3.226 -0.000 2.323) 3.975 2.810 ( 0.159 -0.000 3.672) 3.675 2.950 ( -3.557 -0.000 5.622) 6.652 2.958 ( -3.406 -0.000 4.712) 5.814 3.103 ( -5.990 -0.000 4.824) 7.691 3.163 ( -13.579 -0.000 0.097) 13.580 3.213 ( 6.121 0.000 0.338) 6.130 3.402 ( 13.166 0.000 -1.904) 13.303 3.433 ( -11.093 -0.000 0.800) 11.122 3.508 ( 8.747 0.000 -3.050) 9.263 3.552 ( 5.688 0.000 3.068) 6.463 3.590 ( -3.907 -0.000 2.898) 4.865 3.658 ( -9.879 -0.000 1.471) 9.988 3.733 ( -12.691 -0.000 5.352) 13.773 3.747 ( -11.773 -0.000 7.990) 14.228 3.756 ( -5.694 -0.000 0.699) 5.737 4.024 ( 1.048 0.000 -6.033) 6.123 4.136 ( 4.442 0.000 -5.734) 7.253 4.167 ( 1.685 0.000 -11.484) 11.607 4.487 ( -5.894 0.000 -20.415) 21.249 4.518 ( 10.404 0.000 3.344) 10.928 4.696 ( 0.932 0.000 -9.290) 9.337 4.697 ( 9.644 0.000 -3.194) 10.159 4.819 ( -4.920 -0.000 0.866) 4.995 4.830 ( 3.096 0.000 -1.482) 3.433 5.131 ( 1.066 -0.000 9.660) 9.719 5.179 ( -5.955 -0.000 14.435) 15.615 5.308 ( -5.224 0.000 -5.915) 7.891 5.470 ( -0.924 -0.000 3.424) 3.546 5.655 ( 5.218 0.000 3.423) 6.240 5.738 ( 4.894 0.000 -1.564) 5.137 5.844 ( 9.413 0.000 -1.009) 9.467 5.861 ( 2.763 -0.000 5.087) 5.789 6.028 ( 5.626 -0.000 5.862) 8.125 6.086 ( 8.848 0.000 -0.652) 8.871 6.146 ( -15.186 -0.000 -0.944) 15.216 6.343 ( -10.299 -0.000 -5.223) 11.548 6.435 ( -6.356 -0.000 -3.309) 7.166 7.444 ( -3.697 -0.000 3.143) 4.852 7.541 ( -2.774 -0.000 10.987) 11.331 7.906 ( -9.226 -0.000 2.384) 9.529 7.942 ( -12.587 -0.000 -7.161) 14.482 8.109 ( -13.339 -0.000 3.919) 13.903 8.113 ( -16.078 -0.000 5.127) 16.876 8.206 ( -1.561 -0.000 -0.924) 1.815 8.225 ( -1.022 -0.000 2.410) 2.618 8.326 ( 1.507 0.000 -0.207) 1.521 8.382 ( -2.107 -0.000 2.817) 3.518 8.582 ( -1.454 0.000 -3.664) 3.942 8.605 ( 1.983 -0.000 2.172) 2.941 8.696 ( -4.746 -0.000 -3.557) 5.930 8.773 ( -3.292 -0.000 7.109) 7.834 8.815 ( -11.326 -0.000 1.949) 11.493 8.906 ( 4.762 0.000 3.696) 6.028 9.021 ( 1.150 0.000 0.757) 1.377 9.093 ( 4.957 -0.000 6.672) 8.312 9.108 ( -0.772 -0.000 -0.465) 0.902 9.315 ( 12.463 0.000 -3.016) 12.823 9.399 ( -5.934 -0.000 6.670) 8.928 9.448 ( 10.494 0.000 -0.289) 10.498 9.500 ( 3.187 0.000 -6.977) 7.670 9.566 ( 5.710 0.000 -1.680) 5.952 9.683 ( 9.791 0.000 -1.125) 9.856 9.877 ( 1.323 0.000 -1.899) 2.315 9.947 ( -1.505 0.000 -2.251) 2.708 10.024 ( 10.840 0.000 -4.524) 11.747 10.029 ( 1.378 0.000 0.119) 1.383 10.133 ( 6.541 0.000 -4.384) 7.874 10.237 ( -1.090 -0.000 5.044) 5.160 10.362 ( 2.003 0.000 -5.107) 5.485 10.383 ( -5.777 -0.000 -1.662) 6.012 10.383 ( -4.081 -0.000 -2.724) 4.907 10.436 ( -4.330 -0.000 -1.892) 4.725 10.453 ( 4.470 0.000 -1.693) 4.779 10.561 ( 2.755 0.000 1.666) 3.219 10.561 ( -4.042 -0.000 5.200) 6.587 10.661 ( 3.701 0.000 -4.032) 5.472 10.700 ( 2.311 0.000 -0.939) 2.495 10.828 ( 2.230 -0.000 2.349) 3.239 10.834 ( 3.575 0.000 -1.201) 3.771 11.025 ( -2.023 -0.000 -0.623) 2.117 11.265 ( -5.919 0.000 -6.412) 8.726 11.462 ( -6.701 -0.000 3.391) 7.510 11.627 ( -1.379 -0.000 1.594) 2.107 11.997 ( 2.998 0.000 0.618) 3.061 12.060 ( 2.025 0.000 -1.746) 2.674 12.107 ( 2.015 0.000 1.470) 2.495 12.234 ( 7.652 0.000 0.898) 7.705 12.238 ( -3.689 -0.000 2.420) 4.412 12.392 ( -7.909 -0.000 -0.153) 7.910 12.392 ( 0.930 0.000 -4.446) 4.543 12.400 ( -0.180 -0.000 2.149) 2.156 12.458 ( 0.064 0.000 -0.067) 0.092 12.591 ( 0.385 0.000 -2.528) 2.557 14.050 ( 10.615 0.000 2.537) 10.914 14.400 ( -4.371 0.000 -4.475) 6.255 14.518 ( -6.703 -0.000 5.023) 8.376 14.820 ( 8.702 0.000 -3.108) 9.240 14.939 ( 8.210 0.000 4.711) 9.465 15.222 ( -0.310 0.000 -6.430) 6.437 15.346 ( -3.854 -0.000 1.216) 4.041 15.368 ( 5.210 0.000 0.950) 5.296 15.521 ( -3.856 -0.000 2.887) 4.817 15.616 ( -7.908 -0.000 0.410) 7.918 15.730 ( 3.037 0.000 2.426) 3.886 15.784 ( -5.062 -0.000 -0.406) 5.078 15.867 ( -3.653 -0.000 0.622) 3.706 16.093 ( 8.288 0.000 -6.547) 10.562 16.247 ( 6.839 0.000 0.775) 6.882 16.479 ( -2.073 -0.000 -1.206) 2.399 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 11.054 -0.527 0.000) 11.066 1.785 ( -2.088 12.490 -0.000) 12.663 1.993 ( -5.566 15.636 -0.000) 16.597 2.013 ( 19.384 -7.587 0.000) 20.816 2.292 ( 1.089 -3.563 0.000) 3.726 2.338 ( -1.453 1.229 -0.000) 1.903 2.524 ( -9.613 -2.429 -0.000) 9.915 2.529 ( -4.650 -4.398 -0.000) 6.400 2.598 ( -5.853 -1.938 -0.000) 6.166 2.764 ( 1.846 -2.729 0.000) 3.295 2.818 ( -1.439 -0.583 -0.000) 1.553 2.901 ( -0.567 -0.417 -0.000) 0.704 2.928 ( -7.398 -3.317 -0.000) 8.107 2.957 ( -0.898 -6.666 0.000) 6.726 3.042 ( 0.626 -7.263 0.000) 7.290 3.278 ( -4.350 5.484 -0.000) 7.000 3.338 ( 0.430 1.432 -0.000) 1.495 3.393 ( -7.862 -1.499 -0.000) 8.003 3.506 ( -4.008 -1.992 -0.000) 4.476 3.519 ( 6.369 -10.190 0.000) 12.017 3.579 ( 9.770 -1.424 0.000) 9.874 3.596 ( 3.929 5.050 -0.000) 6.398 3.656 ( -2.875 -1.982 -0.000) 3.492 3.681 ( -13.383 -13.943 0.000) 19.327 3.696 ( -3.634 -1.240 -0.000) 3.840 3.723 ( -5.141 8.376 -0.000) 9.828 3.851 ( 0.777 8.303 -0.000) 8.339 3.908 ( 9.784 0.918 0.000) 9.827 4.090 ( 7.376 6.486 0.000) 9.822 4.427 ( 6.521 11.510 -0.000) 13.229 4.552 ( 7.184 -3.278 0.000) 7.896 4.672 ( 8.200 6.485 0.000) 10.454 4.778 ( 5.908 3.850 0.000) 7.051 4.782 ( -7.896 0.923 -0.000) 7.950 4.914 ( -5.043 7.114 -0.000) 8.720 5.067 ( 7.480 -8.317 0.000) 11.186 5.222 ( -0.585 -5.143 0.000) 5.176 5.289 ( -4.717 5.072 -0.000) 6.926 5.620 ( 2.517 -14.777 0.000) 14.989 5.648 ( -13.756 0.398 -0.000) 13.762 5.753 ( -2.272 3.659 -0.000) 4.307 5.925 ( -4.171 -4.923 0.000) 6.452 5.963 ( 0.394 0.526 -0.000) 0.657 5.978 ( 4.496 -0.844 0.000) 4.574 6.118 ( -1.587 -3.479 0.000) 3.824 6.136 ( 2.860 3.409 -0.000) 4.450 6.202 ( -1.670 2.544 -0.000) 3.043 6.342 ( 1.480 0.578 0.000) 1.589 7.480 ( -7.972 -3.910 -0.000) 8.880 7.593 ( 0.637 -7.112 0.000) 7.141 7.796 ( -9.196 -2.226 -0.000) 9.461 7.856 ( -4.495 -3.191 -0.000) 5.512 7.964 ( -6.594 -12.889 0.000) 14.478 8.042 ( -11.118 -9.888 -0.000) 14.878 8.183 ( -1.314 -1.682 0.000) 2.135 8.309 ( -3.301 -0.182 -0.000) 3.306 8.369 ( -2.842 0.242 -0.000) 2.852 8.373 ( -0.508 -1.138 0.000) 1.247 8.523 ( 0.619 -10.211 0.000) 10.229 8.526 ( -5.171 -6.460 0.000) 8.274 8.635 ( 0.622 4.726 -0.000) 4.766 8.811 ( -2.269 4.500 -0.000) 5.040 8.873 ( -7.550 -4.405 -0.000) 8.741 8.920 ( -1.626 -5.682 0.000) 5.910 9.005 ( -0.033 3.209 -0.000) 3.209 9.070 ( 0.850 -4.708 0.000) 4.784 9.211 ( -1.322 -9.719 0.000) 9.809 9.325 ( 2.782 -0.857 0.000) 2.911 9.493 ( 7.703 5.605 0.000) 9.527 9.536 ( -8.314 12.048 -0.000) 14.638 9.541 ( 1.259 6.978 -0.000) 7.091 9.608 ( 5.327 -5.464 0.000) 7.631 9.696 ( -1.395 9.315 -0.000) 9.419 9.745 ( 11.812 5.241 0.000) 12.922 9.974 ( 0.547 -0.421 0.000) 0.690 10.035 ( 9.042 5.389 0.000) 10.527 10.128 ( 1.906 -2.921 0.000) 3.488 10.129 ( -0.408 4.588 -0.000) 4.606 10.194 ( 3.981 -1.823 0.000) 4.379 10.269 ( 2.246 -0.292 0.000) 2.265 10.315 ( 4.557 1.862 0.000) 4.923 10.416 ( -5.858 0.358 -0.000) 5.869 10.452 ( 1.178 7.459 -0.000) 7.551 10.497 ( 2.389 2.962 -0.000) 3.805 10.587 ( -6.177 -4.932 -0.000) 7.904 10.617 ( 4.091 6.945 -0.000) 8.061 10.635 ( 7.032 -2.115 0.000) 7.343 10.694 ( -3.554 2.019 -0.000) 4.087 10.799 ( 3.782 -0.287 0.000) 3.793 10.868 ( 2.184 2.835 -0.000) 3.579 11.076 ( -3.664 4.242 -0.000) 5.606 11.105 ( 4.938 -3.725 0.000) 6.185 11.462 ( -7.280 -4.954 -0.000) 8.806 11.606 ( 1.243 -1.093 0.000) 1.655 12.048 ( -0.200 2.521 -0.000) 2.529 12.054 ( 2.255 0.881 0.000) 2.421 12.145 ( -1.390 0.383 -0.000) 1.442 12.234 ( -0.758 -4.203 0.000) 4.271 12.295 ( 4.618 2.472 0.000) 5.238 12.300 ( -4.784 -4.246 -0.000) 6.397 12.353 ( 1.818 1.923 -0.000) 2.646 12.432 ( -2.719 -0.631 -0.000) 2.792 12.484 ( 1.203 2.620 -0.000) 2.883 12.550 ( 2.510 1.288 0.000) 2.821 14.238 ( -3.847 8.088 -0.000) 8.956 14.250 ( 7.609 -4.050 0.000) 8.619 14.489 ( -5.082 -6.850 0.000) 8.529 14.895 ( 3.177 6.182 -0.000) 6.950 15.096 ( 7.160 -3.211 0.000) 7.847 15.107 ( -2.535 6.919 -0.000) 7.369 15.313 ( -1.844 -3.238 0.000) 3.726 15.427 ( 1.215 2.074 -0.000) 2.403 15.536 ( -3.096 -5.869 0.000) 6.636 15.537 ( -5.874 -2.512 -0.000) 6.388 15.727 ( -0.326 -2.551 0.000) 2.571 15.800 ( -1.844 2.129 -0.000) 2.817 15.816 ( -0.623 -3.608 0.000) 3.661 16.113 ( 7.569 8.485 -0.000) 11.371 16.361 ( -1.945 5.601 -0.000) 5.929 16.397 ( 5.770 -2.065 0.000) 6.128 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 21.144 -3.175 4.396) 21.829 1.789 ( 21.064 -6.076 3.744) 22.240 2.093 ( -3.134 5.733 -7.416) 9.884 2.171 ( -3.036 9.995 -4.846) 11.516 2.250 ( -8.243 9.624 -4.306) 13.384 2.356 ( -4.374 3.693 -7.437) 9.385 2.382 ( -2.118 0.489 -7.732) 8.032 2.433 ( -6.859 5.449 -3.044) 9.274 2.549 ( -6.797 -7.273 6.769) 12.038 2.760 ( -0.941 -2.913 2.151) 3.741 2.814 ( -3.836 -1.666 2.338) 4.792 2.857 ( -1.694 -2.880 1.870) 3.829 2.956 ( -2.939 -8.743 5.586) 10.784 3.014 ( -6.216 -3.107 10.052) 12.220 3.025 ( -9.382 -3.534 7.087) 12.278 3.254 ( -2.194 -3.961 5.336) 6.998 3.258 ( 13.646 -10.918 2.898) 17.715 3.354 ( 3.685 -4.957 3.379) 7.040 3.450 ( -4.078 0.925 3.275) 5.312 3.518 ( -5.877 -8.701 4.053) 11.255 3.566 ( -8.401 -4.421 5.409) 10.926 3.570 ( -3.820 -3.633 3.626) 6.399 3.622 ( 4.529 3.582 0.241) 5.779 3.647 ( 7.860 3.230 0.137) 8.499 3.729 ( 2.649 3.740 -5.848) 7.430 3.807 ( 11.635 1.465 -3.970) 12.381 3.952 ( 2.572 7.421 -7.100) 10.588 4.147 ( 2.321 5.413 -4.258) 7.268 4.191 ( -9.059 -5.245 -20.731) 23.224 4.219 ( -10.695 22.491 4.605) 25.327 4.533 ( 5.086 1.362 -5.727) 7.780 4.647 ( 10.371 4.321 -2.510) 11.512 4.780 ( 3.788 2.543 0.286) 4.572 4.861 ( 9.764 3.458 -5.211) 11.595 4.994 ( 4.478 1.258 -10.456) 11.444 5.066 ( -3.950 0.513 5.281) 6.615 5.189 ( 1.192 -1.843 12.638) 12.827 5.340 ( -2.567 -14.254 -2.675) 14.728 5.441 ( -4.267 0.807 10.064) 10.961 5.637 ( -10.557 -0.747 -1.705) 10.720 5.813 ( -5.154 -7.101 2.734) 9.190 5.847 ( -0.559 0.995 2.561) 2.804 5.956 ( -0.161 -4.174 7.094) 8.232 5.977 ( 5.584 -0.381 -0.325) 5.606 6.080 ( 1.447 5.311 -5.838) 8.024 6.168 ( -8.041 3.366 -3.794) 9.507 6.244 ( 6.535 -1.928 1.538) 6.984 6.350 ( -2.647 1.536 -1.314) 3.330 7.439 ( -4.926 -5.891 4.494) 8.898 7.567 ( 0.522 -5.525 8.556) 10.198 7.757 ( -13.227 -1.703 -1.225) 13.393 7.835 ( -6.726 -6.447 3.501) 9.953 7.879 ( -10.084 -0.605 5.477) 11.491 7.948 ( -12.880 -4.865 4.270) 14.415 8.213 ( 0.149 -2.176 5.248) 5.683 8.259 ( -1.565 -5.770 -0.452) 5.995 8.316 ( -2.223 -0.694 2.440) 3.373 8.385 ( -2.295 -2.742 2.415) 4.314 8.434 ( -6.767 2.610 -0.498) 7.270 8.568 ( -9.038 -2.554 5.442) 10.855 8.710 ( 0.680 2.254 -0.555) 2.419 8.739 ( 0.280 -3.747 -0.549) 3.797 8.794 ( 2.044 -0.486 -3.541) 4.118 8.961 ( -2.537 -1.243 1.925) 3.419 9.006 ( 1.441 -0.860 2.564) 3.065 9.070 ( 1.626 0.234 0.104) 1.646 9.135 ( -5.402 -1.849 4.391) 7.202 9.344 ( 1.310 0.070 6.922) 7.045 9.434 ( -0.721 -7.053 -1.162) 7.184 9.569 ( 4.448 3.540 -4.754) 7.411 9.606 ( 1.062 2.278 -4.221) 4.912 9.644 ( 6.305 2.286 1.831) 6.952 9.718 ( 2.793 -1.555 -5.051) 5.977 9.858 ( 3.465 5.366 -3.163) 7.128 9.990 ( 4.969 1.352 -3.783) 6.390 10.023 ( -1.138 5.127 -0.219) 5.256 10.072 ( 4.637 7.285 -5.584) 10.284 10.166 ( 7.880 0.816 -1.840) 8.133 10.231 ( 1.905 2.336 -1.222) 3.253 10.306 ( 0.960 1.873 -1.507) 2.589 10.332 ( 2.538 0.306 3.454) 4.297 10.429 ( -4.988 -4.851 -1.270) 7.073 10.470 ( -4.969 -1.292 1.767) 5.430 10.517 ( 4.942 0.088 -3.301) 5.943 10.550 ( 3.369 -0.139 0.294) 3.385 10.584 ( 3.814 1.305 1.776) 4.405 10.707 ( 3.878 2.674 -5.600) 7.318 10.739 ( 2.923 -0.120 0.823) 3.039 10.813 ( 1.890 5.026 0.077) 5.370 10.847 ( 1.149 3.369 -6.491) 7.402 11.046 ( 3.752 -0.850 -0.444) 3.873 11.135 ( -2.894 5.002 -3.083) 6.550 11.412 ( -7.415 -5.667 4.581) 10.396 11.613 ( -0.176 -0.175 1.077) 1.105 12.042 ( 3.003 0.542 -1.466) 3.385 12.065 ( 0.994 2.170 -1.861) 3.027 12.153 ( 1.265 -2.791 1.285) 3.323 12.196 ( -2.358 -0.492 2.785) 3.682 12.274 ( -7.125 -0.953 0.669) 7.219 12.328 ( 4.096 0.131 0.467) 4.125 12.375 ( -0.038 1.373 -0.642) 1.516 12.418 ( -0.839 -1.232 -0.073) 1.492 12.497 ( 4.131 -0.211 -0.294) 4.147 12.568 ( -0.206 2.988 -2.613) 3.974 14.216 ( 7.918 -2.861 2.288) 8.725 14.342 ( -3.808 1.072 -1.219) 4.139 14.406 ( -5.555 0.146 1.087) 5.663 14.921 ( 5.078 1.823 -2.909) 6.129 15.079 ( 7.397 -2.386 3.267) 8.431 15.207 ( -1.457 1.066 -2.834) 3.360 15.253 ( -3.736 1.724 -0.052) 4.115 15.442 ( 2.077 -0.653 0.426) 2.218 15.482 ( -3.883 -2.817 2.766) 5.538 15.513 ( -6.485 -1.380 1.205) 6.739 15.729 ( -1.874 -1.447 2.598) 3.515 15.775 ( 0.873 -1.221 0.335) 1.538 15.815 ( -2.455 0.857 -0.728) 2.700 16.211 ( 9.083 2.888 -3.041) 10.004 16.313 ( 3.532 3.075 -4.277) 6.342 16.441 ( 0.495 1.905 -0.722) 2.097 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 25.601 0.000 0.000) 25.601 1.698 ( 24.732 0.000 0.000) 24.732 2.201 ( -2.815 -0.000 -0.000) 2.815 2.365 ( -7.545 -0.000 -0.000) 7.545 2.367 ( -6.409 -0.000 -0.000) 6.409 2.418 ( -11.407 -0.000 -0.000) 11.407 2.423 ( -4.284 -0.000 -0.000) 4.284 2.436 ( -9.730 -0.000 -0.000) 9.730 2.504 ( -6.428 -0.000 -0.000) 6.428 2.725 ( 1.578 0.000 0.000) 1.578 2.771 ( -1.508 -0.000 -0.000) 1.508 2.826 ( -1.490 -0.000 -0.000) 1.490 2.858 ( -4.497 -0.000 -0.000) 4.497 2.905 ( -11.026 -0.000 -0.000) 11.026 2.929 ( -10.509 -0.000 -0.000) 10.509 3.091 ( 33.495 0.000 0.000) 33.495 3.213 ( -7.965 -0.000 -0.000) 7.965 3.256 ( -10.702 -0.000 -0.000) 10.702 3.412 ( -2.929 -0.000 -0.000) 2.929 3.421 ( -13.237 -0.000 -0.000) 13.237 3.457 ( -15.412 -0.000 -0.000) 15.412 3.548 ( 11.052 0.000 0.000) 11.052 3.650 ( 7.596 0.000 0.000) 7.596 3.712 ( 13.364 0.000 0.000) 13.364 3.815 ( 17.236 0.000 0.000) 17.236 3.823 ( 2.714 0.000 0.000) 2.714 4.122 ( 1.906 0.000 0.000) 1.906 4.197 ( 2.035 0.000 0.000) 2.035 4.351 ( 4.456 0.000 0.000) 4.456 4.539 ( -1.273 -0.000 -0.000) 1.273 4.564 ( -10.065 -0.000 -0.000) 10.065 4.668 ( -9.714 -0.000 -0.000) 9.714 4.788 ( 4.305 0.000 0.000) 4.305 4.801 ( -5.064 -0.000 -0.000) 5.064 4.950 ( 9.552 0.000 0.000) 9.552 5.046 ( 8.414 0.000 0.000) 8.414 5.085 ( 8.966 0.000 0.000) 8.966 5.272 ( -5.080 -0.000 -0.000) 5.080 5.444 ( -5.760 -0.000 -0.000) 5.760 5.653 ( 4.230 0.000 0.000) 4.230 5.731 ( -24.508 -0.000 -0.000) 24.508 5.812 ( 2.746 0.000 0.000) 2.746 5.850 ( -1.711 -0.000 -0.000) 1.711 5.965 ( 5.201 0.000 0.000) 5.201 6.200 ( -12.140 -0.000 -0.000) 12.140 6.200 ( 8.125 0.000 0.000) 8.125 6.224 ( 7.177 0.000 0.000) 7.177 6.369 ( -4.538 -0.000 -0.000) 4.538 7.360 ( -3.241 -0.000 -0.000) 3.241 7.449 ( 1.217 0.000 0.000) 1.217 7.750 ( -7.799 -0.000 -0.000) 7.799 7.760 ( -15.632 -0.000 -0.000) 15.632 7.839 ( -13.641 -0.000 -0.000) 13.641 7.863 ( -13.657 -0.000 -0.000) 13.657 8.161 ( -1.730 -0.000 -0.000) 1.730 8.181 ( -2.453 -0.000 -0.000) 2.453 8.308 ( -3.436 -0.000 -0.000) 3.436 8.343 ( -0.511 -0.000 -0.000) 0.511 8.509 ( -10.835 -0.000 -0.000) 10.835 8.525 ( -5.196 -0.000 -0.000) 5.196 8.648 ( -2.712 -0.000 -0.000) 2.712 8.758 ( 6.700 0.000 0.000) 6.700 8.872 ( 1.109 0.000 0.000) 1.109 8.941 ( 3.408 0.000 0.000) 3.408 8.956 ( 5.807 0.000 0.000) 5.807 9.020 ( -8.946 -0.000 -0.000) 8.946 9.100 ( -1.094 -0.000 -0.000) 1.094 9.261 ( -2.028 -0.000 -0.000) 2.028 9.376 ( -5.116 -0.000 -0.000) 5.116 9.650 ( -12.495 -0.000 -0.000) 12.495 9.656 ( 4.385 0.000 0.000) 4.385 9.662 ( 14.731 0.000 0.000) 14.731 9.733 ( 13.313 0.000 0.000) 13.313 9.919 ( 3.788 0.000 0.000) 3.788 10.027 ( -0.424 -0.000 -0.000) 0.424 10.091 ( 10.654 0.000 0.000) 10.654 10.175 ( -3.840 -0.000 -0.000) 3.840 10.196 ( 1.292 0.000 0.000) 1.292 10.214 ( 9.224 0.000 0.000) 9.224 10.309 ( -2.905 -0.000 -0.000) 2.905 10.331 ( -3.176 -0.000 -0.000) 3.176 10.417 ( -6.328 -0.000 -0.000) 6.328 10.478 ( 1.412 0.000 0.000) 1.412 10.506 ( 6.245 0.000 0.000) 6.245 10.565 ( 1.251 0.000 0.000) 1.251 10.586 ( 12.848 0.000 0.000) 12.848 10.704 ( -1.818 -0.000 -0.000) 1.818 10.817 ( 5.703 0.000 0.000) 5.703 10.857 ( 8.417 0.000 0.000) 8.417 10.913 ( 2.353 0.000 0.000) 2.353 11.028 ( 2.903 0.000 0.000) 2.903 11.227 ( -5.783 -0.000 -0.000) 5.783 11.304 ( -8.944 -0.000 -0.000) 8.944 11.605 ( -0.071 -0.000 -0.000) 0.071 12.037 ( 2.835 0.000 0.000) 2.835 12.091 ( 0.203 0.000 0.000) 0.203 12.125 ( 1.683 0.000 0.000) 1.683 12.167 ( -2.867 -0.000 -0.000) 2.867 12.271 ( -8.153 -0.000 -0.000) 8.153 12.332 ( 5.014 0.000 0.000) 5.014 12.384 ( 0.282 0.000 0.000) 0.282 12.417 ( -1.713 -0.000 -0.000) 1.713 12.495 ( 5.275 0.000 0.000) 5.275 12.616 ( 0.015 0.000 0.000) 0.015 14.178 ( 8.097 0.000 0.000) 8.097 14.379 ( -4.923 -0.000 -0.000) 4.923 14.380 ( -4.727 -0.000 -0.000) 4.727 14.954 ( 4.813 0.000 0.000) 4.813 15.026 ( 9.401 0.000 0.000) 9.401 15.259 ( -2.690 -0.000 -0.000) 2.690 15.267 ( -3.949 -0.000 -0.000) 3.949 15.424 ( 1.384 0.000 0.000) 1.384 15.432 ( -4.115 -0.000 -0.000) 4.115 15.493 ( -7.563 -0.000 -0.000) 7.563 15.716 ( -1.289 -0.000 -0.000) 1.289 15.748 ( 2.052 0.000 0.000) 2.052 15.828 ( -2.663 -0.000 -0.000) 2.663 16.287 ( 9.134 0.000 0.000) 9.134 16.345 ( 6.274 0.000 0.000) 6.274 16.461 ( -1.005 -0.000 -0.000) 1.005 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 6.257 10.266 -0.000) 12.022 2.008 ( 11.016 7.345 0.000) 13.240 2.114 ( -1.733 6.666 -0.000) 6.888 2.143 ( 6.389 -2.998 0.000) 7.057 2.239 ( -2.247 -5.095 0.000) 5.569 2.335 ( -0.276 0.594 -0.000) 0.655 2.367 ( -5.480 -4.919 -0.000) 7.364 2.379 ( -2.846 -1.634 -0.000) 3.281 2.470 ( -3.106 -1.098 -0.000) 3.295 2.739 ( -2.449 0.529 -0.000) 2.506 2.774 ( 0.788 -4.409 0.000) 4.479 2.786 ( -4.947 -1.030 -0.000) 5.054 2.815 ( -3.197 -3.329 0.000) 4.616 2.851 ( -2.896 -5.730 0.000) 6.420 2.862 ( -5.550 -6.910 0.000) 8.863 3.142 ( -2.965 -3.427 0.000) 4.532 3.225 ( -4.900 -9.530 0.000) 10.716 3.227 ( -12.528 -0.492 -0.000) 12.537 3.279 ( -6.668 -14.140 0.000) 15.633 3.287 ( -11.835 -9.985 -0.000) 15.484 3.665 ( 7.239 7.681 -0.000) 10.555 3.680 ( 7.643 9.228 -0.000) 11.982 3.750 ( 4.121 3.529 0.000) 5.425 3.823 ( 9.842 9.582 0.000) 13.736 3.955 ( 28.318 -1.262 0.000) 28.346 3.961 ( -0.438 22.911 -0.000) 22.915 4.043 ( 3.310 9.279 -0.000) 9.852 4.081 ( 5.025 5.997 -0.000) 7.824 4.200 ( 0.599 0.382 0.000) 0.711 4.455 ( -0.566 -8.101 0.000) 8.120 4.555 ( -6.426 -3.270 -0.000) 7.210 4.649 ( -0.911 8.036 -0.000) 8.088 4.788 ( -2.053 -9.315 0.000) 9.539 4.848 ( -4.150 -4.072 -0.000) 5.814 5.092 ( 6.386 9.867 -0.000) 11.753 5.110 ( -1.170 -0.011 -0.000) 1.170 5.160 ( 6.653 -0.685 0.000) 6.688 5.292 ( -5.889 6.728 -0.000) 8.941 5.369 ( 2.065 -17.396 0.000) 17.518 5.407 ( -12.150 -1.273 -0.000) 12.216 5.737 ( -0.982 -1.133 0.000) 1.500 5.803 ( -4.075 -4.107 0.000) 5.785 5.890 ( -2.130 -2.575 0.000) 3.342 5.975 ( -6.335 -5.901 -0.000) 8.658 6.079 ( 1.969 1.943 0.000) 2.766 6.262 ( 4.506 3.696 0.000) 5.828 6.276 ( 2.722 3.633 -0.000) 4.540 6.341 ( -0.563 -0.671 0.000) 0.876 7.345 ( -2.695 -2.466 -0.000) 3.653 7.509 ( -1.200 -2.399 0.000) 2.683 7.590 ( -7.028 -5.816 -0.000) 9.123 7.707 ( -6.295 -3.500 -0.000) 7.203 7.715 ( -4.530 -7.523 0.000) 8.782 7.751 ( -7.856 -7.834 -0.000) 11.094 8.148 ( -0.161 -1.422 0.000) 1.431 8.210 ( -7.962 -0.807 -0.000) 8.003 8.225 ( -2.538 -8.596 0.000) 8.963 8.363 ( 0.365 2.202 -0.000) 2.232 8.411 ( 1.983 -2.660 0.000) 3.318 8.449 ( -2.464 0.105 -0.000) 2.466 8.699 ( -3.092 -3.951 0.000) 5.017 8.775 ( -4.900 -2.207 -0.000) 5.374 8.851 ( 7.012 0.200 0.000) 7.015 8.883 ( 0.343 8.396 -0.000) 8.403 9.040 ( 0.210 2.985 -0.000) 2.992 9.047 ( -1.011 -6.112 0.000) 6.195 9.078 ( 0.757 -0.598 0.000) 0.965 9.281 ( -0.083 -5.372 0.000) 5.373 9.382 ( -16.216 2.552 -0.000) 16.415 9.415 ( -1.793 -14.281 0.000) 14.393 9.686 ( 2.499 2.526 -0.000) 3.553 9.798 ( 11.866 7.612 0.000) 14.098 9.882 ( 0.343 13.612 -0.000) 13.616 9.944 ( 8.199 1.247 0.000) 8.294 10.021 ( 3.949 0.458 0.000) 3.975 10.093 ( 2.093 -2.839 0.000) 3.527 10.140 ( -5.668 3.377 -0.000) 6.598 10.242 ( 3.232 -1.350 0.000) 3.503 10.278 ( -3.436 -2.703 -0.000) 4.372 10.279 ( 0.987 -0.903 0.000) 1.337 10.345 ( 2.217 5.662 -0.000) 6.081 10.414 ( -2.083 3.614 -0.000) 4.171 10.423 ( 4.846 -2.318 0.000) 5.372 10.543 ( 0.984 3.282 -0.000) 3.427 10.622 ( 3.576 -2.817 0.000) 4.552 10.646 ( -5.198 1.107 -0.000) 5.314 10.737 ( 7.459 6.337 0.000) 9.788 10.860 ( 5.782 8.102 -0.000) 9.953 10.883 ( 5.512 1.620 0.000) 5.745 10.972 ( 4.236 6.353 -0.000) 7.635 11.092 ( -2.747 3.793 -0.000) 4.683 11.111 ( 4.027 -4.287 0.000) 5.881 11.252 ( -8.221 -6.917 -0.000) 10.744 11.604 ( -0.415 -0.661 0.000) 0.780 12.076 ( -0.330 1.778 -0.000) 1.808 12.085 ( 1.249 -0.488 0.000) 1.341 12.137 ( -1.145 -0.566 -0.000) 1.277 12.165 ( -0.269 -4.571 0.000) 4.579 12.175 ( -3.957 -0.530 -0.000) 3.992 12.368 ( 1.554 1.475 0.000) 2.143 12.391 ( 0.866 -0.226 0.000) 0.895 12.398 ( -1.143 -0.011 -0.000) 1.143 12.561 ( 2.864 2.996 -0.000) 4.145 12.596 ( 1.151 1.058 0.000) 1.563 14.286 ( 3.788 -2.469 0.000) 4.521 14.287 ( -2.553 4.203 -0.000) 4.918 14.348 ( -3.094 -3.673 0.000) 4.803 14.992 ( 2.271 2.522 -0.000) 3.394 15.166 ( 6.364 -2.064 0.000) 6.691 15.171 ( -2.554 6.006 -0.000) 6.526 15.237 ( -2.066 -2.353 0.000) 3.132 15.407 ( -2.116 -3.346 0.000) 3.959 15.416 ( -4.475 -2.278 -0.000) 5.021 15.427 ( -2.589 -3.537 0.000) 4.383 15.724 ( 2.243 2.087 0.000) 3.064 15.785 ( 0.698 -1.986 0.000) 2.106 15.786 ( -2.081 0.713 -0.000) 2.199 16.346 ( 6.631 6.302 0.000) 9.148 16.422 ( -0.267 3.764 -0.000) 3.774 16.438 ( 2.676 -1.010 0.000) 2.861 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 0.000 -0.000 0.000) 0.000 2.141 ( 0.000 -0.000 0.000) 0.000 2.141 ( 0.000 -0.000 0.000) 0.000 2.158 ( 0.000 -0.000 0.000) 0.000 2.158 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.492 ( 0.000 -0.000 0.000) 0.000 2.639 ( -0.000 0.000 -0.000) 0.000 2.761 ( 0.000 0.000 -0.000) 0.000 2.761 ( 0.000 -0.000 0.000) 0.000 2.761 ( 0.000 -0.000 0.000) 0.000 2.774 ( 0.000 -0.000 0.000) 0.000 2.774 ( 0.000 -0.000 0.000) 0.000 3.099 ( 0.000 -0.000 0.000) 0.000 3.099 ( 0.000 -0.000 0.000) 0.000 3.102 ( 0.000 -0.000 0.000) 0.000 3.102 ( 0.000 -0.000 0.000) 0.000 3.102 ( 0.000 -0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 4.023 ( 0.000 -0.000 0.000) 0.000 4.153 ( -0.000 0.000 -0.000) 0.000 4.153 ( 0.000 -0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 -0.000 0.000) 0.000 4.485 ( -0.000 0.000 -0.000) 0.000 4.485 ( 0.000 -0.000 0.000) 0.000 4.485 ( 0.000 -0.000 0.000) 0.000 4.751 ( 0.000 -0.000 0.000) 0.000 5.173 ( 0.000 -0.000 0.000) 0.000 5.173 ( 0.000 -0.000 0.000) 0.000 5.173 ( 0.000 -0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 -0.000 0.000) 0.000 5.317 ( 0.000 -0.000 0.000) 0.000 5.722 ( 0.000 -0.000 0.000) 0.000 5.722 ( 0.000 -0.000 0.000) 0.000 5.846 ( 0.000 -0.000 0.000) 0.000 5.846 ( 0.000 -0.000 0.000) 0.000 6.110 ( 0.000 -0.000 0.000) 0.000 6.329 ( 0.000 -0.000 0.000) 0.000 6.329 ( 0.000 -0.000 0.000) 0.000 6.329 ( 0.000 -0.000 0.000) 0.000 7.315 ( 0.000 -0.000 0.000) 0.000 7.485 ( 0.000 -0.000 0.000) 0.000 7.485 ( 0.000 -0.000 0.000) 0.000 7.624 ( 0.000 -0.000 0.000) 0.000 7.624 ( 0.000 -0.000 0.000) 0.000 7.624 ( 0.000 -0.000 0.000) 0.000 8.137 ( 0.000 -0.000 0.000) 0.000 8.137 ( 0.000 -0.000 0.000) 0.000 8.137 ( 0.000 -0.000 0.000) 0.000 8.427 ( 0.000 -0.000 0.000) 0.000 8.427 ( 0.000 -0.000 0.000) 0.000 8.427 ( 0.000 -0.000 0.000) 0.000 8.624 ( -0.000 0.000 -0.000) 0.000 8.624 ( 0.000 -0.000 0.000) 0.000 9.000 ( 0.000 -0.000 0.000) 0.000 9.000 ( 0.000 -0.000 0.000) 0.000 9.000 ( 0.000 -0.000 0.000) 0.000 9.077 ( -0.000 0.000 -0.000) 0.000 9.077 ( 0.000 -0.000 0.000) 0.000 9.228 ( -0.000 0.000 -0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 -0.000 0.000) 0.000 9.720 ( 0.000 -0.000 0.000) 0.000 10.043 ( 0.000 -0.000 0.000) 0.000 10.043 ( 0.000 -0.000 0.000) 0.000 10.087 ( -0.000 0.000 -0.000) 0.000 10.087 ( 0.000 -0.000 0.000) 0.000 10.087 ( 0.000 -0.000 0.000) 0.000 10.087 ( -0.000 0.000 -0.000) 0.000 10.087 ( -0.000 0.000 -0.000) 0.000 10.087 ( 0.000 -0.000 0.000) 0.000 10.303 ( 0.000 -0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 -0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 -0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.950 ( 0.000 0.000 0.000) 0.000 10.950 ( 0.000 -0.000 0.000) 0.000 10.950 ( 0.000 -0.000 0.000) 0.000 11.044 ( -0.000 0.000 -0.000) 0.000 11.107 ( 0.000 -0.000 0.000) 0.000 11.107 ( 0.000 -0.000 0.000) 0.000 11.107 ( 0.000 -0.000 0.000) 0.000 11.582 ( 0.000 -0.000 0.000) 0.000 12.088 ( 0.000 -0.000 0.000) 0.000 12.088 ( 0.000 -0.000 0.000) 0.000 12.088 ( 0.000 -0.000 0.000) 0.000 12.149 ( 0.000 -0.000 0.000) 0.000 12.149 ( 0.000 -0.000 0.000) 0.000 12.391 ( 0.000 -0.000 0.000) 0.000 12.391 ( 0.000 -0.000 0.000) 0.000 12.391 ( 0.000 -0.000 0.000) 0.000 12.613 ( 0.000 -0.000 0.000) 0.000 12.613 ( 0.000 -0.000 0.000) 0.000 14.296 ( 0.000 -0.000 0.000) 0.000 14.296 ( 0.000 -0.000 0.000) 0.000 14.296 ( 0.000 -0.000 0.000) 0.000 15.034 ( 0.000 -0.000 0.000) 0.000 15.201 ( 0.000 -0.000 0.000) 0.000 15.201 ( 0.000 -0.000 0.000) 0.000 15.201 ( 0.000 -0.000 0.000) 0.000 15.361 ( 0.000 -0.000 0.000) 0.000 15.361 ( 0.000 -0.000 0.000) 0.000 15.361 ( 0.000 -0.000 0.000) 0.000 15.774 ( 0.000 -0.000 0.000) 0.000 15.774 ( 0.000 -0.000 0.000) 0.000 15.774 ( 0.000 -0.000 0.000) 0.000 16.449 ( 0.000 -0.000 0.000) 0.000 16.449 ( 0.000 -0.000 0.000) 0.000 16.449 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/25920 10.0 12995.337 12995.337 12995.337 -0.000 0.000 0.000 3/25920 20.0 1328.941 1328.941 1328.941 -0.000 0.000 0.000 3/25920 30.0 440.940 440.940 440.940 -0.000 0.000 0.000 3/25920 40.0 220.292 220.292 220.292 -0.000 0.000 0.000 3/25920 50.0 134.106 134.106 134.106 -0.000 0.000 0.000 3/25920 60.0 90.999 90.999 90.999 -0.000 0.000 0.000 3/25920 70.0 66.149 66.149 66.149 -0.000 0.000 0.000 3/25920 80.0 50.521 50.521 50.521 -0.000 0.000 0.000 3/25920 90.0 40.092 40.092 40.092 -0.000 0.000 0.000 3/25920 100.0 32.810 32.810 32.810 -0.000 0.000 0.000 3/25920 110.0 27.538 27.538 27.538 -0.000 0.000 0.000 3/25920 120.0 23.600 23.600 23.600 -0.000 0.000 0.000 3/25920 130.0 20.580 20.580 20.580 -0.000 0.000 0.000 3/25920 140.0 18.208 18.208 18.208 -0.000 0.000 0.000 3/25920 150.0 16.309 16.309 16.309 -0.000 0.000 0.000 3/25920 160.0 14.760 14.760 14.760 -0.000 0.000 0.000 3/25920 170.0 13.476 13.476 13.476 -0.000 0.000 0.000 3/25920 180.0 12.398 12.398 12.398 -0.000 0.000 0.000 3/25920 190.0 11.481 11.481 11.481 -0.000 0.000 0.000 3/25920 200.0 10.693 10.693 10.693 -0.000 0.000 0.000 3/25920 210.0 10.008 10.008 10.008 -0.000 0.000 0.000 3/25920 220.0 9.408 9.408 9.408 -0.000 0.000 0.000 3/25920 230.0 8.879 8.879 8.879 -0.000 0.000 0.000 3/25920 240.0 8.408 8.408 8.408 -0.000 0.000 0.000 3/25920 250.0 7.987 7.987 7.987 -0.000 0.000 0.000 3/25920 260.0 7.607 7.607 7.607 -0.000 0.000 0.000 3/25920 270.0 7.264 7.264 7.264 -0.000 0.000 0.000 3/25920 280.0 6.952 6.952 6.952 -0.000 0.000 0.000 3/25920 290.0 6.666 6.666 6.666 -0.000 0.000 0.000 3/25920 300.0 6.405 6.405 6.405 -0.000 0.000 0.000 3/25920 310.0 6.164 6.164 6.164 -0.000 0.000 0.000 3/25920 320.0 5.942 5.942 5.942 -0.000 0.000 0.000 3/25920 330.0 5.735 5.735 5.735 -0.000 0.000 0.000 3/25920 340.0 5.544 5.544 5.544 -0.000 0.000 0.000 3/25920 350.0 5.365 5.365 5.365 -0.000 0.000 0.000 3/25920 360.0 5.198 5.198 5.198 -0.000 0.000 0.000 3/25920 370.0 5.042 5.042 5.042 -0.000 0.000 0.000 3/25920 380.0 4.895 4.895 4.895 -0.000 0.000 0.000 3/25920 390.0 4.757 4.757 4.757 -0.000 0.000 0.000 3/25920 400.0 4.627 4.627 4.627 -0.000 0.000 0.000 3/25920 410.0 4.504 4.504 4.504 -0.000 0.000 0.000 3/25920 420.0 4.388 4.388 4.388 -0.000 0.000 0.000 3/25920 430.0 4.278 4.278 4.278 -0.000 0.000 0.000 3/25920 440.0 4.174 4.174 4.174 -0.000 0.000 0.000 3/25920 450.0 4.074 4.074 4.074 -0.000 0.000 0.000 3/25920 460.0 3.980 3.980 3.980 -0.000 0.000 0.000 3/25920 470.0 3.890 3.890 3.890 -0.000 0.000 0.000 3/25920 480.0 3.804 3.804 3.804 -0.000 0.000 0.000 3/25920 490.0 3.722 3.722 3.722 -0.000 0.000 0.000 3/25920 500.0 3.644 3.644 3.644 -0.000 0.000 0.000 3/25920 510.0 3.569 3.569 3.569 -0.000 0.000 0.000 3/25920 520.0 3.497 3.497 3.497 -0.000 0.000 0.000 3/25920 530.0 3.428 3.428 3.428 -0.000 0.000 0.000 3/25920 540.0 3.362 3.362 3.362 -0.000 0.000 0.000 3/25920 550.0 3.298 3.298 3.298 -0.000 0.000 0.000 3/25920 560.0 3.237 3.237 3.237 -0.000 0.000 0.000 3/25920 570.0 3.178 3.178 3.178 -0.000 0.000 0.000 3/25920 580.0 3.122 3.122 3.122 -0.000 0.000 0.000 3/25920 590.0 3.067 3.067 3.067 -0.000 0.000 0.000 3/25920 600.0 3.014 3.014 3.014 -0.000 0.000 0.000 3/25920 610.0 2.964 2.964 2.964 -0.000 0.000 0.000 3/25920 620.0 2.914 2.914 2.914 -0.000 0.000 0.000 3/25920 630.0 2.867 2.867 2.867 -0.000 0.000 0.000 3/25920 640.0 2.821 2.821 2.821 -0.000 0.000 0.000 3/25920 650.0 2.777 2.777 2.777 -0.000 0.000 0.000 3/25920 660.0 2.734 2.734 2.734 -0.000 0.000 0.000 3/25920 670.0 2.692 2.692 2.692 -0.000 0.000 0.000 3/25920 680.0 2.652 2.652 2.652 -0.000 0.000 0.000 3/25920 690.0 2.613 2.613 2.613 -0.000 0.000 0.000 3/25920 700.0 2.575 2.575 2.575 -0.000 0.000 0.000 3/25920 710.0 2.538 2.538 2.538 -0.000 0.000 0.000 3/25920 720.0 2.502 2.502 2.502 -0.000 0.000 0.000 3/25920 730.0 2.467 2.467 2.467 -0.000 0.000 0.000 3/25920 740.0 2.434 2.434 2.434 -0.000 0.000 0.000 3/25920 750.0 2.401 2.401 2.401 -0.000 0.000 0.000 3/25920 760.0 2.369 2.369 2.369 -0.000 0.000 0.000 3/25920 770.0 2.338 2.338 2.338 -0.000 0.000 0.000 3/25920 780.0 2.307 2.307 2.307 -0.000 0.000 0.000 3/25920 790.0 2.278 2.278 2.278 -0.000 0.000 0.000 3/25920 800.0 2.249 2.249 2.249 -0.000 0.000 0.000 3/25920 810.0 2.221 2.221 2.221 -0.000 0.000 0.000 3/25920 820.0 2.194 2.194 2.194 -0.000 0.000 0.000 3/25920 830.0 2.167 2.167 2.167 -0.000 0.000 0.000 3/25920 840.0 2.141 2.141 2.141 -0.000 0.000 0.000 3/25920 850.0 2.116 2.116 2.116 -0.000 0.000 0.000 3/25920 860.0 2.091 2.091 2.091 -0.000 0.000 0.000 3/25920 870.0 2.067 2.067 2.067 -0.000 0.000 0.000 3/25920 880.0 2.044 2.044 2.044 -0.000 0.000 0.000 3/25920 890.0 2.021 2.021 2.021 -0.000 0.000 0.000 3/25920 900.0 1.998 1.998 1.998 -0.000 0.000 0.000 3/25920 910.0 1.976 1.976 1.976 -0.000 0.000 0.000 3/25920 920.0 1.954 1.954 1.954 -0.000 0.000 0.000 3/25920 930.0 1.933 1.933 1.933 -0.000 0.000 0.000 3/25920 940.0 1.913 1.913 1.913 -0.000 0.000 0.000 3/25920 950.0 1.893 1.893 1.893 -0.000 0.000 0.000 3/25920 960.0 1.873 1.873 1.873 -0.000 0.000 0.000 3/25920 970.0 1.854 1.854 1.854 -0.000 0.000 0.000 3/25920 980.0 1.835 1.835 1.835 -0.000 0.000 0.000 3/25920 990.0 1.816 1.816 1.816 -0.000 0.000 0.000 3/25920 1000.0 1.798 1.798 1.798 -0.000 0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:23:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|