----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:26:04]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 3.430550990000000 Atomic positions (fractional): *1 Ta 0.19909831687101 0.12245139940419 0.50000000000000 180.948 2 Ta 0.30090168312899 0.62245139940419 0.50000000000000 180.948 3 Ta 0.80090168312899 0.87754860059581 0.50000000000000 180.948 4 Ta 0.69909831687101 0.37754860059581 0.50000000000000 180.948 *5 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 6 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 7 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 8 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 *9 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *11 S 0.06694015890369 0.62689569273498 0.50000000000000 32.065 *12 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 13 S 0.43305984109631 0.12689569273498 0.50000000000000 32.065 *14 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 15 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 16 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 17 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 18 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 *19 S 0.73643195218925 0.20953924403777 0.50000000000000 32.065 20 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 21 S 0.56694015890369 0.87310430726502 0.50000000000000 32.065 22 S 0.23643195218925 0.29046075596223 0.50000000000000 32.065 23 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 24 S 0.26356804781075 0.79046075596223 0.50000000000000 32.065 25 S 0.76356804781075 0.70953924403777 0.50000000000000 32.065 26 S 0.93305984109631 0.37310430726502 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 3.430550990000000 Atomic positions (fractional): *1 Ta 0.19909831687101 0.12245139940419 0.50000000000000 180.948 > 1 2 Ta 0.30090168312899 0.62245139940419 0.50000000000000 180.948 > 2 3 Ta 0.80090168312899 0.87754860059581 0.50000000000000 180.948 > 3 4 Ta 0.69909831687101 0.37754860059581 0.50000000000000 180.948 > 4 *5 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 > 5 6 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 > 6 7 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 > 7 8 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 > 8 *9 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 10 *11 S 0.06694015890369 0.62689569273498 0.50000000000000 32.065 > 11 *12 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 > 12 13 S 0.43305984109631 0.12689569273498 0.50000000000000 32.065 > 13 *14 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 > 14 15 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 > 15 16 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 > 16 17 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 > 17 18 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 > 18 *19 S 0.73643195218925 0.20953924403777 0.50000000000000 32.065 > 19 20 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 > 20 21 S 0.56694015890369 0.87310430726502 0.50000000000000 32.065 > 21 22 S 0.23643195218925 0.29046075596223 0.50000000000000 32.065 > 22 23 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 > 23 24 S 0.26356804781075 0.79046075596223 0.50000000000000 32.065 > 24 25 S 0.76356804781075 0.70953924403777 0.50000000000000 32.065 > 25 26 S 0.93305984109631 0.37310430726502 0.50000000000000 32.065 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.722203960000000 Atomic positions (fractional): *1 Ta 0.19909831687101 0.12245139940419 0.12500000000000 180.948 > 1 2 Ta 0.19909831687101 0.12245139940419 0.37500000000000 180.948 > 1 3 Ta 0.19909831687101 0.12245139940419 0.62500000000000 180.948 > 1 4 Ta 0.19909831687101 0.12245139940419 0.87500000000000 180.948 > 1 5 Ta 0.30090168312899 0.62245139940419 0.12500000000000 180.948 > 2 6 Ta 0.30090168312899 0.62245139940419 0.37500000000000 180.948 > 2 7 Ta 0.30090168312899 0.62245139940419 0.62500000000000 180.948 > 2 8 Ta 0.30090168312899 0.62245139940419 0.87500000000000 180.948 > 2 9 Ta 0.80090168312899 0.87754860059581 0.12500000000000 180.948 > 3 10 Ta 0.80090168312899 0.87754860059581 0.37500000000000 180.948 > 3 11 Ta 0.80090168312899 0.87754860059581 0.62500000000000 180.948 > 3 12 Ta 0.80090168312899 0.87754860059581 0.87500000000000 180.948 > 3 13 Ta 0.69909831687101 0.37754860059581 0.12500000000000 180.948 > 4 14 Ta 0.69909831687101 0.37754860059581 0.37500000000000 180.948 > 4 15 Ta 0.69909831687101 0.37754860059581 0.62500000000000 180.948 > 4 16 Ta 0.69909831687101 0.37754860059581 0.87500000000000 180.948 > 4 *17 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 > 5 18 Pt 0.86099069569903 0.27465767564853 0.25000000000000 195.084 > 5 19 Pt 0.86099069569903 0.27465767564853 0.50000000000000 195.084 > 5 20 Pt 0.86099069569903 0.27465767564853 0.75000000000000 195.084 > 5 21 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 > 6 22 Pt 0.13900930430097 0.72534232435147 0.25000000000000 195.084 > 6 23 Pt 0.13900930430097 0.72534232435147 0.50000000000000 195.084 > 6 24 Pt 0.13900930430097 0.72534232435147 0.75000000000000 195.084 > 6 25 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 > 7 26 Pt 0.36099069569903 0.22534232435147 0.25000000000000 195.084 > 7 27 Pt 0.36099069569903 0.22534232435147 0.50000000000000 195.084 > 7 28 Pt 0.36099069569903 0.22534232435147 0.75000000000000 195.084 > 7 29 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 > 8 30 Pt 0.63900930430097 0.77465767564853 0.25000000000000 195.084 > 8 31 Pt 0.63900930430097 0.77465767564853 0.50000000000000 195.084 > 8 32 Pt 0.63900930430097 0.77465767564853 0.75000000000000 195.084 > 8 *33 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 34 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 9 35 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 9 37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 10 38 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 10 39 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 10 40 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 10 *41 S 0.06694015890369 0.62689569273498 0.12500000000000 32.065 > 11 42 S 0.06694015890369 0.62689569273498 0.37500000000000 32.065 > 11 43 S 0.06694015890369 0.62689569273498 0.62500000000000 32.065 > 11 44 S 0.06694015890369 0.62689569273498 0.87500000000000 32.065 > 11 *45 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 > 12 46 S 0.22285257799995 0.99889327196128 0.25000000000000 32.065 > 12 47 S 0.22285257799995 0.99889327196128 0.50000000000000 32.065 > 12 48 S 0.22285257799995 0.99889327196128 0.75000000000000 32.065 > 12 49 S 0.43305984109631 0.12689569273498 0.12500000000000 32.065 > 13 50 S 0.43305984109631 0.12689569273498 0.37500000000000 32.065 > 13 51 S 0.43305984109631 0.12689569273498 0.62500000000000 32.065 > 13 52 S 0.43305984109631 0.12689569273498 0.87500000000000 32.065 > 13 *53 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 > 14 54 S 0.46764682631816 0.65886035229308 0.25000000000000 32.065 > 14 55 S 0.46764682631816 0.65886035229308 0.50000000000000 32.065 > 14 56 S 0.46764682631816 0.65886035229308 0.75000000000000 32.065 > 14 57 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 > 15 58 S 0.27714742200005 0.49889327196128 0.25000000000000 32.065 > 15 59 S 0.27714742200005 0.49889327196128 0.50000000000000 32.065 > 15 60 S 0.27714742200005 0.49889327196128 0.75000000000000 32.065 > 15 61 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 > 16 62 S 0.96764682631816 0.84113964770692 0.25000000000000 32.065 > 16 63 S 0.96764682631816 0.84113964770692 0.50000000000000 32.065 > 16 64 S 0.96764682631816 0.84113964770692 0.75000000000000 32.065 > 16 65 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 > 17 66 S 0.72285257799995 0.50110672803872 0.25000000000000 32.065 > 17 67 S 0.72285257799995 0.50110672803872 0.50000000000000 32.065 > 17 68 S 0.72285257799995 0.50110672803872 0.75000000000000 32.065 > 17 69 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 > 18 70 S 0.03235317368184 0.15886035229308 0.25000000000000 32.065 > 18 71 S 0.03235317368184 0.15886035229308 0.50000000000000 32.065 > 18 72 S 0.03235317368184 0.15886035229308 0.75000000000000 32.065 > 18 *73 S 0.73643195218925 0.20953924403777 0.12500000000000 32.065 > 19 74 S 0.73643195218925 0.20953924403777 0.37500000000000 32.065 > 19 75 S 0.73643195218925 0.20953924403777 0.62500000000000 32.065 > 19 76 S 0.73643195218925 0.20953924403777 0.87500000000000 32.065 > 19 77 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 > 20 78 S 0.53235317368184 0.34113964770692 0.25000000000000 32.065 > 20 79 S 0.53235317368184 0.34113964770692 0.50000000000000 32.065 > 20 80 S 0.53235317368184 0.34113964770692 0.75000000000000 32.065 > 20 81 S 0.56694015890369 0.87310430726502 0.12500000000000 32.065 > 21 82 S 0.56694015890369 0.87310430726502 0.37500000000000 32.065 > 21 83 S 0.56694015890369 0.87310430726502 0.62500000000000 32.065 > 21 84 S 0.56694015890369 0.87310430726502 0.87500000000000 32.065 > 21 85 S 0.23643195218925 0.29046075596223 0.12500000000000 32.065 > 22 86 S 0.23643195218925 0.29046075596223 0.37500000000000 32.065 > 22 87 S 0.23643195218925 0.29046075596223 0.62500000000000 32.065 > 22 88 S 0.23643195218925 0.29046075596223 0.87500000000000 32.065 > 22 89 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 > 23 90 S 0.77714742200005 0.00110672803872 0.25000000000000 32.065 > 23 91 S 0.77714742200005 0.00110672803872 0.50000000000000 32.065 > 23 92 S 0.77714742200005 0.00110672803872 0.75000000000000 32.065 > 23 93 S 0.26356804781075 0.79046075596223 0.12500000000000 32.065 > 24 94 S 0.26356804781075 0.79046075596223 0.37500000000000 32.065 > 24 95 S 0.26356804781075 0.79046075596223 0.62500000000000 32.065 > 24 96 S 0.26356804781075 0.79046075596223 0.87500000000000 32.065 > 24 97 S 0.76356804781075 0.70953924403777 0.12500000000000 32.065 > 25 98 S 0.76356804781075 0.70953924403777 0.37500000000000 32.065 > 25 99 S 0.76356804781075 0.70953924403777 0.62500000000000 32.065 > 25 100 S 0.76356804781075 0.70953924403777 0.87500000000000 32.065 > 25 101 S 0.93305984109631 0.37310430726502 0.12500000000000 32.065 > 26 102 S 0.93305984109631 0.37310430726502 0.37500000000000 32.065 > 26 103 S 0.93305984109631 0.37310430726502 0.62500000000000 32.065 > 26 104 S 0.93305984109631 0.37310430726502 0.87500000000000 32.065 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2104796 0.0000000 0.0000000 0.0000000 12.6036122 0.0000000 0.0000000 0.0000000 20.7251694 -------------------------- Born effective charges -------------------------- 1 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 2 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 3 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 4 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 5 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 6 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 7 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 8 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 9 Pt -2.1264512 -0.0443187 0.0000000 -0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 10 Pt -2.1264512 0.0443187 0.0000000 0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 11 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 12 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 13 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 14 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 15 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 16 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 17 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 18 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 19 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 20 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 21 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 22 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 23 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 24 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 25 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 26 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 2.276 Solver_block: 200 / 400 - Time: 2.291 Solver_block: 300 / 400 - Time: 2.290 Solver_block: 400 / 400 - Time: 2.288 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.183 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), 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 15:26:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:26:30]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 3.430550990000000 Atomic positions (fractional): 1 Ta 0.19909831687101 0.12245139940419 0.50000000000000 180.948 2 Ta 0.30090168312899 0.62245139940419 0.50000000000000 180.948 3 Ta 0.80090168312899 0.87754860059581 0.50000000000000 180.948 4 Ta 0.69909831687101 0.37754860059581 0.50000000000000 180.948 5 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 6 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 7 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 8 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 9 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 11 S 0.06694015890369 0.62689569273498 0.50000000000000 32.065 12 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 13 S 0.43305984109631 0.12689569273498 0.50000000000000 32.065 14 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 15 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 16 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 17 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 18 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 19 S 0.73643195218925 0.20953924403777 0.50000000000000 32.065 20 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 21 S 0.56694015890369 0.87310430726502 0.50000000000000 32.065 22 S 0.23643195218925 0.29046075596223 0.50000000000000 32.065 23 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 24 S 0.26356804781075 0.79046075596223 0.50000000000000 32.065 25 S 0.76356804781075 0.70953924403777 0.50000000000000 32.065 26 S 0.93305984109631 0.37310430726502 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.722203960000000 Atomic positions (fractional): 1 Ta 0.19909831687101 0.12245139940419 0.12500000000000 180.948 > 1 2 Ta 0.19909831687101 0.12245139940419 0.37500000000000 180.948 > 1 3 Ta 0.19909831687101 0.12245139940419 0.62500000000000 180.948 > 1 4 Ta 0.19909831687101 0.12245139940419 0.87500000000000 180.948 > 1 5 Ta 0.30090168312899 0.62245139940419 0.12500000000000 180.948 > 5 6 Ta 0.30090168312899 0.62245139940419 0.37500000000000 180.948 > 5 7 Ta 0.30090168312899 0.62245139940419 0.62500000000000 180.948 > 5 8 Ta 0.30090168312899 0.62245139940419 0.87500000000000 180.948 > 5 9 Ta 0.80090168312899 0.87754860059581 0.12500000000000 180.948 > 9 10 Ta 0.80090168312899 0.87754860059581 0.37500000000000 180.948 > 9 11 Ta 0.80090168312899 0.87754860059581 0.62500000000000 180.948 > 9 12 Ta 0.80090168312899 0.87754860059581 0.87500000000000 180.948 > 9 13 Ta 0.69909831687101 0.37754860059581 0.12500000000000 180.948 > 13 14 Ta 0.69909831687101 0.37754860059581 0.37500000000000 180.948 > 13 15 Ta 0.69909831687101 0.37754860059581 0.62500000000000 180.948 > 13 16 Ta 0.69909831687101 0.37754860059581 0.87500000000000 180.948 > 13 17 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 > 17 18 Pt 0.86099069569903 0.27465767564853 0.25000000000000 195.084 > 17 19 Pt 0.86099069569903 0.27465767564853 0.50000000000000 195.084 > 17 20 Pt 0.86099069569903 0.27465767564853 0.75000000000000 195.084 > 17 21 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 > 21 22 Pt 0.13900930430097 0.72534232435147 0.25000000000000 195.084 > 21 23 Pt 0.13900930430097 0.72534232435147 0.50000000000000 195.084 > 21 24 Pt 0.13900930430097 0.72534232435147 0.75000000000000 195.084 > 21 25 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 > 25 26 Pt 0.36099069569903 0.22534232435147 0.25000000000000 195.084 > 25 27 Pt 0.36099069569903 0.22534232435147 0.50000000000000 195.084 > 25 28 Pt 0.36099069569903 0.22534232435147 0.75000000000000 195.084 > 25 29 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 > 29 30 Pt 0.63900930430097 0.77465767564853 0.25000000000000 195.084 > 29 31 Pt 0.63900930430097 0.77465767564853 0.50000000000000 195.084 > 29 32 Pt 0.63900930430097 0.77465767564853 0.75000000000000 195.084 > 29 33 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 34 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 33 35 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 33 37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 37 39 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 37 40 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 37 41 S 0.06694015890369 0.62689569273498 0.12500000000000 32.065 > 41 42 S 0.06694015890369 0.62689569273498 0.37500000000000 32.065 > 41 43 S 0.06694015890369 0.62689569273498 0.62500000000000 32.065 > 41 44 S 0.06694015890369 0.62689569273498 0.87500000000000 32.065 > 41 45 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 > 45 46 S 0.22285257799995 0.99889327196128 0.25000000000000 32.065 > 45 47 S 0.22285257799995 0.99889327196128 0.50000000000000 32.065 > 45 48 S 0.22285257799995 0.99889327196128 0.75000000000000 32.065 > 45 49 S 0.43305984109631 0.12689569273498 0.12500000000000 32.065 > 49 50 S 0.43305984109631 0.12689569273498 0.37500000000000 32.065 > 49 51 S 0.43305984109631 0.12689569273498 0.62500000000000 32.065 > 49 52 S 0.43305984109631 0.12689569273498 0.87500000000000 32.065 > 49 53 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 > 53 54 S 0.46764682631816 0.65886035229308 0.25000000000000 32.065 > 53 55 S 0.46764682631816 0.65886035229308 0.50000000000000 32.065 > 53 56 S 0.46764682631816 0.65886035229308 0.75000000000000 32.065 > 53 57 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 > 57 58 S 0.27714742200005 0.49889327196128 0.25000000000000 32.065 > 57 59 S 0.27714742200005 0.49889327196128 0.50000000000000 32.065 > 57 60 S 0.27714742200005 0.49889327196128 0.75000000000000 32.065 > 57 61 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 > 61 62 S 0.96764682631816 0.84113964770692 0.25000000000000 32.065 > 61 63 S 0.96764682631816 0.84113964770692 0.50000000000000 32.065 > 61 64 S 0.96764682631816 0.84113964770692 0.75000000000000 32.065 > 61 65 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 > 65 66 S 0.72285257799995 0.50110672803872 0.25000000000000 32.065 > 65 67 S 0.72285257799995 0.50110672803872 0.50000000000000 32.065 > 65 68 S 0.72285257799995 0.50110672803872 0.75000000000000 32.065 > 65 69 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 > 69 70 S 0.03235317368184 0.15886035229308 0.25000000000000 32.065 > 69 71 S 0.03235317368184 0.15886035229308 0.50000000000000 32.065 > 69 72 S 0.03235317368184 0.15886035229308 0.75000000000000 32.065 > 69 73 S 0.73643195218925 0.20953924403777 0.12500000000000 32.065 > 73 74 S 0.73643195218925 0.20953924403777 0.37500000000000 32.065 > 73 75 S 0.73643195218925 0.20953924403777 0.62500000000000 32.065 > 73 76 S 0.73643195218925 0.20953924403777 0.87500000000000 32.065 > 73 77 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 > 77 78 S 0.53235317368184 0.34113964770692 0.25000000000000 32.065 > 77 79 S 0.53235317368184 0.34113964770692 0.50000000000000 32.065 > 77 80 S 0.53235317368184 0.34113964770692 0.75000000000000 32.065 > 77 81 S 0.56694015890369 0.87310430726502 0.12500000000000 32.065 > 81 82 S 0.56694015890369 0.87310430726502 0.37500000000000 32.065 > 81 83 S 0.56694015890369 0.87310430726502 0.62500000000000 32.065 > 81 84 S 0.56694015890369 0.87310430726502 0.87500000000000 32.065 > 81 85 S 0.23643195218925 0.29046075596223 0.12500000000000 32.065 > 85 86 S 0.23643195218925 0.29046075596223 0.37500000000000 32.065 > 85 87 S 0.23643195218925 0.29046075596223 0.62500000000000 32.065 > 85 88 S 0.23643195218925 0.29046075596223 0.87500000000000 32.065 > 85 89 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 > 89 90 S 0.77714742200005 0.00110672803872 0.25000000000000 32.065 > 89 91 S 0.77714742200005 0.00110672803872 0.50000000000000 32.065 > 89 92 S 0.77714742200005 0.00110672803872 0.75000000000000 32.065 > 89 93 S 0.26356804781075 0.79046075596223 0.12500000000000 32.065 > 93 94 S 0.26356804781075 0.79046075596223 0.37500000000000 32.065 > 93 95 S 0.26356804781075 0.79046075596223 0.62500000000000 32.065 > 93 96 S 0.26356804781075 0.79046075596223 0.87500000000000 32.065 > 93 97 S 0.76356804781075 0.70953924403777 0.12500000000000 32.065 > 97 98 S 0.76356804781075 0.70953924403777 0.37500000000000 32.065 > 97 99 S 0.76356804781075 0.70953924403777 0.62500000000000 32.065 > 97 100 S 0.76356804781075 0.70953924403777 0.87500000000000 32.065 > 97 101 S 0.93305984109631 0.37310430726502 0.12500000000000 32.065 > 101 102 S 0.93305984109631 0.37310430726502 0.37500000000000 32.065 > 101 103 S 0.93305984109631 0.37310430726502 0.62500000000000 32.065 > 101 104 S 0.93305984109631 0.37310430726502 0.87500000000000 32.065 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2104796 0.0000000 0.0000000 0.0000000 12.6036122 0.0000000 0.0000000 0.0000000 20.7251694 -------------------------- Born effective charges -------------------------- 1 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 2 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 3 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 4 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 5 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 6 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 7 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 8 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 9 Pt -2.1264512 -0.0443187 0.0000000 -0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 10 Pt -2.1264512 0.0443187 0.0000000 0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 11 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 12 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 13 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 14 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 15 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 16 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 17 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 18 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 19 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 20 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 21 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 22 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 23 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 24 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 25 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 26 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 45, 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[ 53, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:26:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:26:51]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 3.430550990000000 Atomic positions (fractional): 1 Ta 0.19909831687101 0.12245139940419 0.50000000000000 180.948 2 Ta 0.30090168312899 0.62245139940419 0.50000000000000 180.948 3 Ta 0.80090168312899 0.87754860059581 0.50000000000000 180.948 4 Ta 0.69909831687101 0.37754860059581 0.50000000000000 180.948 5 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 6 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 7 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 8 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 9 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 11 S 0.06694015890369 0.62689569273498 0.50000000000000 32.065 12 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 13 S 0.43305984109631 0.12689569273498 0.50000000000000 32.065 14 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 15 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 16 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 17 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 18 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 19 S 0.73643195218925 0.20953924403777 0.50000000000000 32.065 20 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 21 S 0.56694015890369 0.87310430726502 0.50000000000000 32.065 22 S 0.23643195218925 0.29046075596223 0.50000000000000 32.065 23 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 24 S 0.26356804781075 0.79046075596223 0.50000000000000 32.065 25 S 0.76356804781075 0.70953924403777 0.50000000000000 32.065 26 S 0.93305984109631 0.37310430726502 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.448949069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.392753229999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.722203960000000 Atomic positions (fractional): 1 Ta 0.19909831687101 0.12245139940419 0.12500000000000 180.948 > 1 2 Ta 0.19909831687101 0.12245139940419 0.37500000000000 180.948 > 1 3 Ta 0.19909831687101 0.12245139940419 0.62500000000000 180.948 > 1 4 Ta 0.19909831687101 0.12245139940419 0.87500000000000 180.948 > 1 5 Ta 0.30090168312899 0.62245139940419 0.12500000000000 180.948 > 5 6 Ta 0.30090168312899 0.62245139940419 0.37500000000000 180.948 > 5 7 Ta 0.30090168312899 0.62245139940419 0.62500000000000 180.948 > 5 8 Ta 0.30090168312899 0.62245139940419 0.87500000000000 180.948 > 5 9 Ta 0.80090168312899 0.87754860059581 0.12500000000000 180.948 > 9 10 Ta 0.80090168312899 0.87754860059581 0.37500000000000 180.948 > 9 11 Ta 0.80090168312899 0.87754860059581 0.62500000000000 180.948 > 9 12 Ta 0.80090168312899 0.87754860059581 0.87500000000000 180.948 > 9 13 Ta 0.69909831687101 0.37754860059581 0.12500000000000 180.948 > 13 14 Ta 0.69909831687101 0.37754860059581 0.37500000000000 180.948 > 13 15 Ta 0.69909831687101 0.37754860059581 0.62500000000000 180.948 > 13 16 Ta 0.69909831687101 0.37754860059581 0.87500000000000 180.948 > 13 17 Pt 0.86099069569903 0.27465767564853 0.00000000000000 195.084 > 17 18 Pt 0.86099069569903 0.27465767564853 0.25000000000000 195.084 > 17 19 Pt 0.86099069569903 0.27465767564853 0.50000000000000 195.084 > 17 20 Pt 0.86099069569903 0.27465767564853 0.75000000000000 195.084 > 17 21 Pt 0.13900930430097 0.72534232435147 0.00000000000000 195.084 > 21 22 Pt 0.13900930430097 0.72534232435147 0.25000000000000 195.084 > 21 23 Pt 0.13900930430097 0.72534232435147 0.50000000000000 195.084 > 21 24 Pt 0.13900930430097 0.72534232435147 0.75000000000000 195.084 > 21 25 Pt 0.36099069569903 0.22534232435147 0.00000000000000 195.084 > 25 26 Pt 0.36099069569903 0.22534232435147 0.25000000000000 195.084 > 25 27 Pt 0.36099069569903 0.22534232435147 0.50000000000000 195.084 > 25 28 Pt 0.36099069569903 0.22534232435147 0.75000000000000 195.084 > 25 29 Pt 0.63900930430097 0.77465767564853 0.00000000000000 195.084 > 29 30 Pt 0.63900930430097 0.77465767564853 0.25000000000000 195.084 > 29 31 Pt 0.63900930430097 0.77465767564853 0.50000000000000 195.084 > 29 32 Pt 0.63900930430097 0.77465767564853 0.75000000000000 195.084 > 29 33 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 34 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 33 35 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 33 37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 37 39 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 37 40 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 37 41 S 0.06694015890369 0.62689569273498 0.12500000000000 32.065 > 41 42 S 0.06694015890369 0.62689569273498 0.37500000000000 32.065 > 41 43 S 0.06694015890369 0.62689569273498 0.62500000000000 32.065 > 41 44 S 0.06694015890369 0.62689569273498 0.87500000000000 32.065 > 41 45 S 0.22285257799995 0.99889327196128 0.00000000000000 32.065 > 45 46 S 0.22285257799995 0.99889327196128 0.25000000000000 32.065 > 45 47 S 0.22285257799995 0.99889327196128 0.50000000000000 32.065 > 45 48 S 0.22285257799995 0.99889327196128 0.75000000000000 32.065 > 45 49 S 0.43305984109631 0.12689569273498 0.12500000000000 32.065 > 49 50 S 0.43305984109631 0.12689569273498 0.37500000000000 32.065 > 49 51 S 0.43305984109631 0.12689569273498 0.62500000000000 32.065 > 49 52 S 0.43305984109631 0.12689569273498 0.87500000000000 32.065 > 49 53 S 0.46764682631816 0.65886035229308 0.00000000000000 32.065 > 53 54 S 0.46764682631816 0.65886035229308 0.25000000000000 32.065 > 53 55 S 0.46764682631816 0.65886035229308 0.50000000000000 32.065 > 53 56 S 0.46764682631816 0.65886035229308 0.75000000000000 32.065 > 53 57 S 0.27714742200005 0.49889327196128 0.00000000000000 32.065 > 57 58 S 0.27714742200005 0.49889327196128 0.25000000000000 32.065 > 57 59 S 0.27714742200005 0.49889327196128 0.50000000000000 32.065 > 57 60 S 0.27714742200005 0.49889327196128 0.75000000000000 32.065 > 57 61 S 0.96764682631816 0.84113964770692 0.00000000000000 32.065 > 61 62 S 0.96764682631816 0.84113964770692 0.25000000000000 32.065 > 61 63 S 0.96764682631816 0.84113964770692 0.50000000000000 32.065 > 61 64 S 0.96764682631816 0.84113964770692 0.75000000000000 32.065 > 61 65 S 0.72285257799995 0.50110672803872 0.00000000000000 32.065 > 65 66 S 0.72285257799995 0.50110672803872 0.25000000000000 32.065 > 65 67 S 0.72285257799995 0.50110672803872 0.50000000000000 32.065 > 65 68 S 0.72285257799995 0.50110672803872 0.75000000000000 32.065 > 65 69 S 0.03235317368184 0.15886035229308 0.00000000000000 32.065 > 69 70 S 0.03235317368184 0.15886035229308 0.25000000000000 32.065 > 69 71 S 0.03235317368184 0.15886035229308 0.50000000000000 32.065 > 69 72 S 0.03235317368184 0.15886035229308 0.75000000000000 32.065 > 69 73 S 0.73643195218925 0.20953924403777 0.12500000000000 32.065 > 73 74 S 0.73643195218925 0.20953924403777 0.37500000000000 32.065 > 73 75 S 0.73643195218925 0.20953924403777 0.62500000000000 32.065 > 73 76 S 0.73643195218925 0.20953924403777 0.87500000000000 32.065 > 73 77 S 0.53235317368184 0.34113964770692 0.00000000000000 32.065 > 77 78 S 0.53235317368184 0.34113964770692 0.25000000000000 32.065 > 77 79 S 0.53235317368184 0.34113964770692 0.50000000000000 32.065 > 77 80 S 0.53235317368184 0.34113964770692 0.75000000000000 32.065 > 77 81 S 0.56694015890369 0.87310430726502 0.12500000000000 32.065 > 81 82 S 0.56694015890369 0.87310430726502 0.37500000000000 32.065 > 81 83 S 0.56694015890369 0.87310430726502 0.62500000000000 32.065 > 81 84 S 0.56694015890369 0.87310430726502 0.87500000000000 32.065 > 81 85 S 0.23643195218925 0.29046075596223 0.12500000000000 32.065 > 85 86 S 0.23643195218925 0.29046075596223 0.37500000000000 32.065 > 85 87 S 0.23643195218925 0.29046075596223 0.62500000000000 32.065 > 85 88 S 0.23643195218925 0.29046075596223 0.87500000000000 32.065 > 85 89 S 0.77714742200005 0.00110672803872 0.00000000000000 32.065 > 89 90 S 0.77714742200005 0.00110672803872 0.25000000000000 32.065 > 89 91 S 0.77714742200005 0.00110672803872 0.50000000000000 32.065 > 89 92 S 0.77714742200005 0.00110672803872 0.75000000000000 32.065 > 89 93 S 0.26356804781075 0.79046075596223 0.12500000000000 32.065 > 93 94 S 0.26356804781075 0.79046075596223 0.37500000000000 32.065 > 93 95 S 0.26356804781075 0.79046075596223 0.62500000000000 32.065 > 93 96 S 0.26356804781075 0.79046075596223 0.87500000000000 32.065 > 93 97 S 0.76356804781075 0.70953924403777 0.12500000000000 32.065 > 97 98 S 0.76356804781075 0.70953924403777 0.37500000000000 32.065 > 97 99 S 0.76356804781075 0.70953924403777 0.62500000000000 32.065 > 97 100 S 0.76356804781075 0.70953924403777 0.87500000000000 32.065 > 97 101 S 0.93305984109631 0.37310430726502 0.12500000000000 32.065 > 101 102 S 0.93305984109631 0.37310430726502 0.37500000000000 32.065 > 101 103 S 0.93305984109631 0.37310430726502 0.62500000000000 32.065 > 101 104 S 0.93305984109631 0.37310430726502 0.87500000000000 32.065 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2104796 0.0000000 0.0000000 0.0000000 12.6036122 0.0000000 0.0000000 0.0000000 20.7251694 -------------------------- Born effective charges -------------------------- 1 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 2 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 3 Ta 2.5273072 1.4294408 0.0000000 1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 4 Ta 2.5273072 -1.4294408 0.0000000 -1.5592553 2.9076602 0.0000000 0.0000000 0.0000000 5.8340076 5 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 6 Pt -0.7778367 -0.0718766 0.0000000 0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 7 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 8 Pt -0.7778367 0.0718766 0.0000000 -0.5157987 -0.8430749 0.0000000 0.0000000 0.0000000 0.0580961 9 Pt -2.1264512 -0.0443187 0.0000000 -0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 10 Pt -2.1264512 0.0443187 0.0000000 0.7443224 -0.6254001 0.0000000 0.0000000 0.0000000 -2.2700515 11 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 12 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 13 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 14 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 15 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 16 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 17 S -0.2520912 0.2822626 0.0000000 0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 18 S -0.2661679 0.2633631 0.0000000 0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 19 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 20 S -0.2661679 -0.2633631 0.0000000 -0.1216974 -0.4248057 0.0000000 0.0000000 0.0000000 -1.0684674 21 S -0.4807594 0.1964626 0.0000000 -0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 22 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 23 S -0.2520912 -0.2822626 0.0000000 -0.7262372 -1.1369338 0.0000000 0.0000000 0.0000000 -1.7733164 24 S 0.3127736 0.2544293 0.0000000 0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 25 S 0.3127736 -0.2544293 0.0000000 -0.1988434 -0.1628108 0.0000000 0.0000000 0.0000000 -0.9315321 26 S -0.4807594 -0.1964626 0.0000000 0.0421805 -0.0273349 0.0000000 0.0000000 0.0000000 -0.9837620 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 15 ] 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: 0.52, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 8.284 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 9.384 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.421 ( 0.000 0.000 0.000) 0.000 9.471 ( 0.000 0.000 0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.820 ( 0.000 0.000 0.000) 0.000 9.823 ( 0.000 0.000 0.000) 0.000 9.842 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.093 ( 0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.334 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.359 ( 0.000 0.000 0.000) 0.000 10.402 ( 0.000 0.000 0.000) 0.000 10.451 ( 0.000 0.000 0.000) 0.000 11.041 ( 0.000 0.000 0.000) 0.000 11.069 ( 0.000 0.000 0.000) 0.000 11.156 ( 0.000 0.000 0.000) 0.000 11.288 ( 0.000 0.000 0.000) 0.000 11.732 ( 0.000 0.000 0.000) 0.000 11.743 ( 0.000 0.000 0.000) 0.000 11.755 ( 0.000 0.000 0.000) 0.000 11.756 ( 0.000 0.000 0.000) 0.000 12.267 ( 0.000 0.000 0.000) 0.000 12.343 ( 0.000 0.000 0.000) 0.000 12.367 ( 0.000 0.000 0.000) 0.000 12.484 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 14.143 0.000 0.000) 14.143 0.405 ( 23.112 0.000 0.000) 23.112 0.436 ( 22.559 0.000 0.000) 22.559 0.665 ( 9.134 0.000 0.000) 9.134 0.961 ( -8.222 0.000 0.000) 8.222 1.093 ( 11.525 0.000 0.000) 11.525 1.113 ( -1.155 0.000 0.000) 1.155 1.491 ( -3.416 0.000 0.000) 3.416 1.510 ( 0.189 0.000 0.000) 0.189 1.550 ( -1.138 0.000 0.000) 1.138 1.592 ( 7.425 0.000 0.000) 7.425 1.757 ( -20.059 0.000 0.000) 20.059 1.795 ( -12.182 0.000 0.000) 12.182 2.175 ( -7.103 0.000 0.000) 7.103 2.462 ( 11.899 0.000 0.000) 11.899 2.494 ( 4.133 0.000 0.000) 4.133 2.764 ( -0.116 0.000 0.000) 0.116 2.835 ( 2.508 0.000 0.000) 2.508 2.838 ( -1.304 0.000 0.000) 1.304 2.951 ( -0.848 0.000 0.000) 0.848 3.213 ( -1.280 0.000 0.000) 1.280 3.260 ( -1.048 0.000 0.000) 1.048 3.504 ( 5.266 0.000 0.000) 5.266 3.518 ( 3.078 0.000 0.000) 3.078 3.850 ( -3.194 0.000 0.000) 3.194 3.878 ( -4.208 0.000 0.000) 4.208 4.717 ( 0.632 0.000 0.000) 0.632 4.861 ( 3.758 0.000 0.000) 3.758 4.906 ( -2.790 0.000 0.000) 2.790 5.034 ( -1.159 0.000 0.000) 1.159 7.374 ( -0.537 0.000 0.000) 0.537 7.384 ( -0.594 0.000 0.000) 0.594 7.386 ( 0.734 0.000 0.000) 0.734 7.421 ( -0.084 0.000 0.000) 0.084 7.429 ( 1.030 0.000 0.000) 1.030 7.493 ( -0.720 0.000 0.000) 0.720 7.683 ( -0.076 0.000 0.000) 0.076 7.702 ( -0.561 0.000 0.000) 0.561 8.255 ( 0.440 0.000 0.000) 0.440 8.281 ( 0.299 0.000 0.000) 0.299 8.285 ( -0.312 0.000 0.000) 0.312 8.291 ( 0.065 0.000 0.000) 0.065 8.470 ( 0.431 0.000 0.000) 0.431 8.506 ( -0.417 0.000 0.000) 0.417 8.946 ( 0.082 0.000 0.000) 0.082 8.959 ( -0.229 0.000 0.000) 0.229 9.253 ( 0.708 0.000 0.000) 0.708 9.354 ( 2.338 0.000 0.000) 2.338 9.365 ( 0.047 0.000 0.000) 0.047 9.369 ( -0.070 0.000 0.000) 0.070 9.385 ( -1.805 0.000 0.000) 1.805 9.386 ( -1.014 0.000 0.000) 1.014 9.389 ( 0.021 0.000 0.000) 0.021 9.477 ( -0.145 0.000 0.000) 0.145 9.801 ( 0.362 0.000 0.000) 0.362 9.819 ( -0.110 0.000 0.000) 0.110 9.824 ( 0.060 0.000 0.000) 0.060 9.840 ( -0.286 0.000 0.000) 0.286 9.997 ( 1.001 0.000 0.000) 1.001 10.082 ( -1.103 0.000 0.000) 1.103 10.166 ( 0.694 0.000 0.000) 0.694 10.284 ( -3.222 0.000 0.000) 3.222 10.350 ( -0.590 0.000 0.000) 0.590 10.356 ( 0.106 0.000 0.000) 0.106 10.429 ( 2.003 0.000 0.000) 2.003 10.465 ( 0.970 0.000 0.000) 0.970 11.044 ( 0.255 0.000 0.000) 0.255 11.066 ( -0.331 0.000 0.000) 0.331 11.165 ( 0.913 0.000 0.000) 0.913 11.273 ( -1.604 0.000 0.000) 1.604 11.729 ( -0.062 0.000 0.000) 0.062 11.751 ( -0.427 0.000 0.000) 0.427 11.755 ( 0.927 0.000 0.000) 0.927 11.787 ( -0.016 0.000 0.000) 0.016 12.279 ( 0.457 0.000 0.000) 0.457 12.336 ( -0.766 0.000 0.000) 0.766 12.382 ( 1.484 0.000 0.000) 1.484 12.475 ( -0.880 0.000 0.000) 0.880 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 13.332 0.000 0.000) 13.332 0.773 ( -11.277 0.000 0.000) 11.277 0.851 ( 19.558 0.000 0.000) 19.558 0.852 ( 21.289 0.000 0.000) 21.289 0.863 ( 10.443 0.000 0.000) 10.443 1.035 ( -6.937 0.000 0.000) 6.937 1.279 ( -0.592 0.000 0.000) 0.592 1.337 ( -13.771 0.000 0.000) 13.771 1.412 ( -6.930 0.000 0.000) 6.930 1.516 ( 0.454 0.000 0.000) 0.454 1.529 ( -0.930 0.000 0.000) 0.930 1.546 ( -11.077 0.000 0.000) 11.077 1.780 ( 11.473 0.000 0.000) 11.473 2.001 ( -10.811 0.000 0.000) 10.811 2.571 ( 3.517 0.000 0.000) 3.517 2.597 ( 2.017 0.000 0.000) 2.017 2.776 ( 1.242 0.000 0.000) 1.242 2.807 ( -1.809 0.000 0.000) 1.809 2.884 ( 2.506 0.000 0.000) 2.506 2.926 ( -1.787 0.000 0.000) 1.787 3.210 ( 1.075 0.000 0.000) 1.075 3.237 ( -1.375 0.000 0.000) 1.375 3.603 ( 5.593 0.000 0.000) 5.593 3.620 ( 5.728 0.000 0.000) 5.728 3.766 ( -6.421 0.000 0.000) 6.421 3.767 ( -5.049 0.000 0.000) 5.049 4.758 ( 3.484 0.000 0.000) 3.484 4.836 ( -4.248 0.000 0.000) 4.248 4.936 ( 3.799 0.000 0.000) 3.799 4.999 ( -2.598 0.000 0.000) 2.598 7.367 ( -0.070 0.000 0.000) 0.070 7.372 ( -0.523 0.000 0.000) 0.523 7.402 ( 0.898 0.000 0.000) 0.898 7.416 ( -0.481 0.000 0.000) 0.481 7.451 ( 1.243 0.000 0.000) 1.243 7.474 ( -1.156 0.000 0.000) 1.156 7.683 ( 0.158 0.000 0.000) 0.158 7.690 ( -0.566 0.000 0.000) 0.566 8.266 ( 0.608 0.000 0.000) 0.608 8.277 ( -0.509 0.000 0.000) 0.509 8.287 ( 0.310 0.000 0.000) 0.310 8.291 ( -0.104 0.000 0.000) 0.104 8.481 ( 0.689 0.000 0.000) 0.689 8.495 ( -0.682 0.000 0.000) 0.682 8.948 ( 0.204 0.000 0.000) 0.204 8.953 ( -0.293 0.000 0.000) 0.293 9.278 ( 1.971 0.000 0.000) 1.971 9.326 ( -2.975 0.000 0.000) 2.975 9.366 ( 0.058 0.000 0.000) 0.058 9.368 ( -0.074 0.000 0.000) 0.074 9.388 ( 0.116 0.000 0.000) 0.116 9.389 ( -0.018 0.000 0.000) 0.018 9.407 ( 2.944 0.000 0.000) 2.944 9.456 ( -1.960 0.000 0.000) 1.960 9.809 ( 0.445 0.000 0.000) 0.445 9.816 ( -0.251 0.000 0.000) 0.251 9.826 ( 0.223 0.000 0.000) 0.223 9.833 ( -0.401 0.000 0.000) 0.401 10.023 ( 1.579 0.000 0.000) 1.579 10.054 ( -1.652 0.000 0.000) 1.652 10.187 ( 1.546 0.000 0.000) 1.546 10.227 ( -2.603 0.000 0.000) 2.603 10.346 ( 0.175 0.000 0.000) 0.175 10.353 ( -0.390 0.000 0.000) 0.390 10.462 ( 1.275 0.000 0.000) 1.275 10.475 ( -0.038 0.000 0.000) 0.038 11.050 ( 0.406 0.000 0.000) 0.406 11.058 ( -0.412 0.000 0.000) 0.412 11.192 ( 1.877 0.000 0.000) 1.877 11.234 ( -2.315 0.000 0.000) 2.315 11.732 ( 0.343 0.000 0.000) 0.343 11.741 ( -0.546 0.000 0.000) 0.546 11.772 ( 0.815 0.000 0.000) 0.815 11.784 ( -0.361 0.000 0.000) 0.361 12.294 ( 1.043 0.000 0.000) 1.043 12.316 ( -1.195 0.000 0.000) 1.195 12.416 ( 1.919 0.000 0.000) 1.919 12.451 ( -1.589 0.000 0.000) 1.589 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 0.000 10.729 0.000) 10.729 0.440 ( 0.000 14.559 0.000) 14.559 0.477 ( 0.000 -7.177 0.000) 7.177 0.516 ( 0.000 12.055 0.000) 12.055 1.001 ( 0.000 6.544 0.000) 6.544 1.084 ( 0.000 0.576 0.000) 0.576 1.091 ( 0.000 0.013 0.000) 0.013 1.270 ( 0.000 -12.468 0.000) 12.468 1.521 ( 0.000 0.999 0.000) 0.999 1.548 ( 0.000 -1.146 0.000) 1.146 1.608 ( 0.000 0.659 0.000) 0.659 1.706 ( 0.000 -9.370 0.000) 9.370 2.122 ( 0.000 1.314 0.000) 1.314 2.154 ( 0.000 -2.094 0.000) 2.094 2.447 ( 0.000 10.809 0.000) 10.809 2.529 ( 0.000 4.134 0.000) 4.134 2.776 ( 0.000 0.433 0.000) 0.433 2.792 ( 0.000 -0.754 0.000) 0.754 2.884 ( 0.000 2.306 0.000) 2.306 2.936 ( 0.000 -1.878 0.000) 1.878 3.073 ( 0.000 -7.622 0.000) 7.622 3.074 ( 0.000 -8.516 0.000) 8.516 3.610 ( 0.000 8.311 0.000) 8.311 3.650 ( 0.000 8.669 0.000) 8.669 3.809 ( 0.000 -4.371 0.000) 4.371 3.858 ( 0.000 -4.984 0.000) 4.984 4.818 ( 0.000 0.097 0.000) 0.097 4.820 ( 0.000 -0.167 0.000) 0.167 4.942 ( 0.000 0.594 0.000) 0.594 4.957 ( 0.000 -0.616 0.000) 0.616 7.376 ( 0.000 0.647 0.000) 0.647 7.388 ( 0.000 0.801 0.000) 0.801 7.401 ( 0.000 -1.162 0.000) 1.162 7.410 ( 0.000 -0.897 0.000) 0.897 7.429 ( 0.000 2.355 0.000) 2.355 7.480 ( 0.000 -1.729 0.000) 1.729 7.691 ( 0.000 0.512 0.000) 0.512 7.702 ( 0.000 -0.425 0.000) 0.425 8.272 ( 0.000 0.126 0.000) 0.126 8.276 ( 0.000 -0.149 0.000) 0.149 8.285 ( 0.000 0.083 0.000) 0.083 8.288 ( 0.000 -0.101 0.000) 0.101 8.477 ( 0.000 0.861 0.000) 0.861 8.499 ( 0.000 -0.859 0.000) 0.859 8.949 ( 0.000 0.315 0.000) 0.315 8.957 ( 0.000 -0.312 0.000) 0.312 9.337 ( 0.000 0.675 0.000) 0.675 9.342 ( 0.000 0.551 0.000) 0.551 9.369 ( 0.000 0.364 0.000) 0.364 9.375 ( 0.000 0.373 0.000) 0.373 9.379 ( 0.000 -0.400 0.000) 0.400 9.384 ( 0.000 -0.367 0.000) 0.367 9.422 ( 0.000 0.491 0.000) 0.491 9.451 ( 0.000 -1.526 0.000) 1.526 9.804 ( 0.000 0.496 0.000) 0.496 9.816 ( 0.000 -0.483 0.000) 0.483 9.827 ( 0.000 0.419 0.000) 0.419 9.837 ( 0.000 -0.401 0.000) 0.401 10.025 ( 0.000 1.537 0.000) 1.537 10.067 ( 0.000 -1.833 0.000) 1.833 10.205 ( 0.000 3.597 0.000) 3.597 10.300 ( 0.000 -3.753 0.000) 3.753 10.362 ( 0.000 1.331 0.000) 1.331 10.372 ( 0.000 1.773 0.000) 1.773 10.382 ( 0.000 -0.925 0.000) 0.925 10.429 ( 0.000 -2.096 0.000) 2.096 11.041 ( 0.000 0.252 0.000) 0.252 11.056 ( 0.000 -0.904 0.000) 0.904 11.206 ( 0.000 2.725 0.000) 2.725 11.265 ( 0.000 -1.946 0.000) 1.946 11.730 ( 0.000 -0.247 0.000) 0.247 11.732 ( 0.000 -0.411 0.000) 0.411 11.764 ( 0.000 0.382 0.000) 0.382 11.765 ( 0.000 0.300 0.000) 0.300 12.271 ( 0.000 0.491 0.000) 0.491 12.296 ( 0.000 -1.773 0.000) 1.773 12.425 ( 0.000 2.610 0.000) 2.610 12.470 ( 0.000 -1.225 0.000) 1.225 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 10.063 7.761 0.000) 12.708 0.501 ( 7.934 16.159 0.000) 18.002 0.565 ( 7.787 -7.282 0.000) 10.661 0.733 ( 17.734 5.245 0.000) 18.493 1.016 ( -5.093 3.528 0.000) 6.196 1.084 ( 7.403 -0.250 0.000) 7.408 1.087 ( -2.232 -2.257 0.000) 3.174 1.209 ( -6.119 -11.830 0.000) 13.319 1.519 ( -0.141 0.720 0.000) 0.733 1.539 ( -0.806 -0.853 0.000) 1.174 1.606 ( -3.889 -1.353 0.000) 4.118 1.653 ( -2.455 -2.913 0.000) 3.810 2.030 ( -5.171 9.840 0.000) 11.116 2.248 ( 6.135 -9.530 0.000) 11.334 2.333 ( -8.087 11.648 0.000) 14.179 2.559 ( -0.685 -3.547 0.000) 3.613 2.777 ( 0.348 1.024 0.000) 1.081 2.806 ( 0.922 -1.347 0.000) 1.633 2.879 ( -0.274 2.241 0.000) 2.258 2.929 ( -0.721 -1.789 0.000) 1.929 3.093 ( 4.570 -2.929 0.000) 5.428 3.158 ( 5.534 -6.129 0.000) 8.258 3.625 ( 1.317 7.106 0.000) 7.227 3.660 ( 0.334 7.978 0.000) 7.985 3.783 ( -2.500 -4.900 0.000) 5.500 3.824 ( -3.452 -4.615 0.000) 5.763 4.783 ( -0.816 3.251 0.000) 3.352 4.844 ( 1.109 -1.857 0.000) 2.163 4.924 ( -1.094 1.633 0.000) 1.966 4.976 ( 0.271 -2.853 0.000) 2.866 7.375 ( -0.087 0.657 0.000) 0.662 7.394 ( 0.562 0.665 0.000) 0.870 7.394 ( -0.542 -0.405 0.000) 0.676 7.412 ( 0.158 -0.722 0.000) 0.739 7.434 ( 0.392 1.285 0.000) 1.343 7.474 ( -0.589 -1.568 0.000) 1.675 7.688 ( -0.237 0.397 0.000) 0.462 7.697 ( -0.474 -0.350 0.000) 0.590 8.269 ( -0.018 0.547 0.000) 0.547 8.278 ( 0.205 -0.251 0.000) 0.324 8.285 ( -0.116 0.078 0.000) 0.140 8.288 ( 0.047 -0.173 0.000) 0.179 8.479 ( 0.235 0.706 0.000) 0.744 8.497 ( -0.188 -0.685 0.000) 0.710 8.949 ( -0.015 0.244 0.000) 0.244 8.955 ( -0.170 -0.262 0.000) 0.312 9.307 ( -1.469 2.257 0.000) 2.693 9.345 ( -0.492 -1.057 0.000) 1.165 9.370 ( 0.058 0.368 0.000) 0.373 9.375 ( -0.032 0.387 0.000) 0.388 9.380 ( 0.105 -0.405 0.000) 0.419 9.385 ( 0.030 -0.365 0.000) 0.366 9.409 ( -0.416 1.947 0.000) 1.991 9.455 ( 0.100 -1.677 0.000) 1.680 9.806 ( 0.230 0.400 0.000) 0.461 9.816 ( 0.014 -0.404 0.000) 0.404 9.826 ( -0.040 0.363 0.000) 0.366 9.835 ( -0.194 -0.337 0.000) 0.389 10.023 ( 0.101 1.596 0.000) 1.600 10.061 ( -0.608 -1.533 0.000) 1.649 10.203 ( -0.139 2.878 0.000) 2.881 10.269 ( -2.462 -1.946 0.000) 3.138 10.356 ( -0.216 0.272 0.000) 0.348 10.358 ( -0.521 0.293 0.000) 0.598 10.417 ( 2.078 0.024 0.000) 2.078 10.445 ( 1.144 -1.604 0.000) 1.970 11.044 ( 0.329 0.271 0.000) 0.426 11.057 ( 0.073 -0.699 0.000) 0.703 11.202 ( -0.178 2.419 0.000) 2.426 11.253 ( -1.165 -1.683 0.000) 2.047 11.730 ( 0.269 0.259 0.000) 0.373 11.743 ( 0.729 -0.765 0.000) 1.056 11.762 ( -0.217 0.564 0.000) 0.604 11.773 ( 0.362 -0.462 0.000) 0.587 12.281 ( 0.822 0.461 0.000) 0.943 12.304 ( 0.617 -1.507 0.000) 1.628 12.423 ( -0.152 2.157 0.000) 2.163 12.462 ( -0.798 -1.142 0.000) 1.393 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.932 3.766 0.000) 10.622 0.689 ( 1.661 -4.924 0.000) 5.197 0.713 ( 13.196 2.735 0.000) 13.477 0.933 ( -0.976 3.775 0.000) 3.899 0.965 ( -10.291 -15.733 0.000) 18.800 1.006 ( -5.688 -2.364 0.000) 6.160 1.129 ( 16.889 9.076 0.000) 19.173 1.303 ( 11.262 -4.118 0.000) 11.991 1.445 ( -11.939 2.731 0.000) 12.247 1.518 ( 0.082 0.168 0.000) 0.187 1.524 ( -0.610 -0.337 0.000) 0.697 1.537 ( -11.165 -2.658 0.000) 11.477 2.027 ( 5.405 15.516 0.000) 16.430 2.172 ( -8.541 12.771 0.000) 15.364 2.371 ( 6.595 -12.756 0.000) 14.360 2.492 ( -5.564 -11.093 0.000) 12.410 2.791 ( 1.081 1.131 0.000) 1.564 2.810 ( -0.620 -0.146 0.000) 0.637 2.885 ( 1.007 0.437 0.000) 1.097 2.909 ( -1.298 -1.264 0.000) 1.812 3.207 ( 5.500 1.305 0.000) 5.653 3.243 ( 2.101 -0.924 0.000) 2.295 3.649 ( 0.896 2.463 0.000) 2.621 3.659 ( -0.123 2.964 0.000) 2.967 3.733 ( -1.875 -2.004 0.000) 2.744 3.748 ( -3.384 -1.786 0.000) 3.827 4.797 ( 1.968 2.661 0.000) 3.309 4.840 ( -1.886 -0.377 0.000) 1.923 4.926 ( 1.597 -0.058 0.000) 1.598 4.961 ( -1.574 -2.480 0.000) 2.937 7.376 ( 0.192 0.702 0.000) 0.728 7.383 ( -0.559 0.407 0.000) 0.692 7.406 ( 0.577 0.274 0.000) 0.639 7.413 ( -0.112 -0.263 0.000) 0.286 7.444 ( 0.696 -0.145 0.000) 0.711 7.459 ( -0.848 -1.094 0.000) 1.384 7.684 ( -0.049 0.126 0.000) 0.135 7.688 ( -0.411 -0.152 0.000) 0.438 8.273 ( 0.368 0.471 0.000) 0.598 8.280 ( -0.245 0.179 0.000) 0.303 8.284 ( 0.211 -0.228 0.000) 0.310 8.288 ( -0.138 -0.268 0.000) 0.301 8.485 ( 0.357 0.292 0.000) 0.461 8.492 ( -0.329 -0.240 0.000) 0.407 8.949 ( 0.068 0.069 0.000) 0.097 8.952 ( -0.181 -0.124 0.000) 0.220 9.299 ( 0.490 1.248 0.000) 1.341 9.320 ( -1.576 -0.564 0.000) 1.674 9.371 ( 0.112 0.404 0.000) 0.419 9.373 ( -0.093 0.422 0.000) 0.432 9.383 ( 0.130 -0.422 0.000) 0.442 9.384 ( -0.052 -0.395 0.000) 0.398 9.423 ( 1.387 1.129 0.000) 1.789 9.447 ( -0.935 -0.786 0.000) 1.222 9.811 ( 0.290 0.173 0.000) 0.338 9.816 ( -0.132 -0.123 0.000) 0.180 9.827 ( 0.117 0.117 0.000) 0.165 9.831 ( -0.268 -0.158 0.000) 0.312 10.031 ( 0.693 0.629 0.000) 0.936 10.047 ( -0.851 -0.601 0.000) 1.042 10.205 ( 0.497 1.278 0.000) 1.371 10.227 ( -1.769 -0.310 0.000) 1.796 10.352 ( 0.035 0.372 0.000) 0.373 10.355 ( -0.153 0.129 0.000) 0.200 10.449 ( 1.130 -0.521 0.000) 1.245 10.459 ( 0.123 -1.105 0.000) 1.112 11.052 ( 0.421 0.188 0.000) 0.461 11.057 ( -0.135 -0.187 0.000) 0.230 11.206 ( 0.660 0.981 0.000) 1.183 11.226 ( -1.391 -0.647 0.000) 1.534 11.739 ( 0.629 0.636 0.000) 0.894 11.751 ( -0.407 0.510 0.000) 0.653 11.761 ( 0.596 -0.627 0.000) 0.865 11.772 ( -0.387 -0.779 0.000) 0.870 12.299 ( 0.937 0.438 0.000) 1.034 12.311 ( -0.135 -0.455 0.000) 0.474 12.425 ( 0.543 0.682 0.000) 0.872 12.442 ( -1.123 -0.671 0.000) 1.309 ======================= Grid point 15 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 0.000 0.000 16.624) 16.624 0.325 ( 0.000 0.000 18.098) 18.098 0.832 ( 0.000 0.000 35.971) 35.971 1.034 ( 0.000 0.000 10.877) 10.877 1.072 ( 0.000 0.000 38.952) 38.952 1.251 ( 0.000 0.000 11.234) 11.234 1.410 ( 0.000 0.000 29.659) 29.659 1.537 ( 0.000 0.000 2.494) 2.494 1.547 ( 0.000 0.000 3.345) 3.345 1.686 ( 0.000 0.000 5.943) 5.943 1.710 ( 0.000 0.000 16.765) 16.765 1.883 ( 0.000 0.000 -3.006) 3.006 2.086 ( 0.000 0.000 2.739) 2.739 2.204 ( 0.000 0.000 0.713) 0.713 2.272 ( 0.000 0.000 2.247) 2.247 2.395 ( 0.000 0.000 -1.625) 1.625 2.954 ( 0.000 0.000 13.369) 13.369 2.976 ( 0.000 0.000 16.009) 16.009 3.032 ( 0.000 0.000 17.208) 17.208 3.239 ( 0.000 0.000 0.804) 0.804 3.247 ( 0.000 0.000 16.095) 16.095 3.319 ( 0.000 0.000 6.457) 6.457 3.436 ( 0.000 0.000 -2.145) 2.145 3.444 ( 0.000 0.000 -0.350) 0.350 3.860 ( 0.000 0.000 -1.170) 1.170 3.911 ( 0.000 0.000 -0.524) 0.524 4.662 ( 0.000 0.000 -5.726) 5.726 4.759 ( 0.000 0.000 -5.639) 5.639 4.893 ( 0.000 0.000 -4.148) 4.148 4.915 ( 0.000 0.000 -4.995) 4.995 7.368 ( 0.000 0.000 0.231) 0.231 7.393 ( 0.000 0.000 0.218) 0.218 7.416 ( 0.000 0.000 -0.035) 0.035 7.444 ( 0.000 0.000 1.196) 1.196 7.449 ( 0.000 0.000 5.973) 5.973 7.532 ( 0.000 0.000 4.170) 4.170 7.744 ( 0.000 0.000 5.027) 5.027 7.765 ( 0.000 0.000 5.671) 5.671 8.171 ( 0.000 0.000 -6.508) 6.508 8.232 ( 0.000 0.000 -4.228) 4.228 8.246 ( 0.000 0.000 -3.712) 3.712 8.255 ( 0.000 0.000 -3.265) 3.265 8.553 ( 0.000 0.000 3.994) 3.994 8.553 ( 0.000 0.000 7.110) 7.110 9.011 ( 0.000 0.000 4.364) 4.364 9.192 ( 0.000 0.000 0.225) 0.225 9.201 ( 0.000 0.000 -3.456) 3.456 9.261 ( 0.000 0.000 -4.225) 4.225 9.349 ( 0.000 0.000 -3.450) 3.450 9.353 ( 0.000 0.000 -2.135) 2.135 9.433 ( 0.000 0.000 5.578) 5.578 9.451 ( 0.000 0.000 3.174) 3.174 9.476 ( 0.000 0.000 6.135) 6.135 9.506 ( 0.000 0.000 3.537) 3.537 9.798 ( 0.000 0.000 0.117) 0.117 9.832 ( 0.000 0.000 0.850) 0.850 9.834 ( 0.000 0.000 1.149) 1.149 9.889 ( 0.000 0.000 1.169) 1.169 9.987 ( 0.000 0.000 -0.004) 0.004 10.092 ( 0.000 0.000 -0.014) 0.014 10.151 ( 0.000 0.000 -0.826) 0.826 10.324 ( 0.000 0.000 -1.984) 1.984 10.335 ( 0.000 0.000 0.022) 0.022 10.349 ( 0.000 0.000 -0.973) 0.973 10.390 ( 0.000 0.000 -1.152) 1.152 10.453 ( 0.000 0.000 0.127) 0.127 11.007 ( 0.000 0.000 -3.416) 3.416 11.038 ( 0.000 0.000 -3.166) 3.166 11.128 ( 0.000 0.000 -2.834) 2.834 11.257 ( 0.000 0.000 -3.119) 3.119 11.726 ( 0.000 0.000 -0.715) 0.715 11.737 ( 0.000 0.000 -0.613) 0.613 11.752 ( 0.000 0.000 -0.405) 0.405 11.756 ( 0.000 0.000 -0.014) 0.014 12.252 ( 0.000 0.000 -1.485) 1.485 12.324 ( 0.000 0.000 -1.878) 1.878 12.358 ( 0.000 0.000 -0.809) 0.809 12.470 ( 0.000 0.000 -1.361) 1.361 ======================= Grid point 16 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 15.296 0.000 11.532) 19.156 0.511 ( 19.089 0.000 8.700) 20.978 0.882 ( 5.109 0.000 34.333) 34.711 1.084 ( 5.738 0.000 24.576) 25.237 1.183 ( 9.158 0.000 19.395) 21.448 1.197 ( -5.115 0.000 15.289) 16.122 1.399 ( -1.755 0.000 26.640) 26.698 1.509 ( -3.210 0.000 3.259) 4.575 1.620 ( 5.473 0.000 5.182) 7.537 1.632 ( -3.285 0.000 6.258) 7.068 1.677 ( -3.316 0.000 12.569) 12.999 1.784 ( -9.083 0.000 2.141) 9.332 1.798 ( -16.552 0.000 4.731) 17.214 2.196 ( -6.756 0.000 2.574) 7.229 2.437 ( 11.276 0.000 -0.330) 11.281 2.449 ( 4.191 0.000 -1.872) 4.590 2.945 ( -0.101 0.000 15.418) 15.418 3.005 ( 2.236 0.000 13.705) 13.887 3.020 ( -1.225 0.000 17.083) 17.127 3.194 ( -3.725 0.000 16.702) 17.112 3.225 ( -0.552 0.000 3.187) 3.235 3.309 ( -0.821 0.000 6.942) 6.991 3.483 ( 3.907 0.000 -2.457) 4.616 3.500 ( 5.140 0.000 -0.480) 5.162 3.832 ( -2.919 0.000 -1.366) 3.223 3.866 ( -4.684 0.000 -1.050) 4.801 4.664 ( 0.987 0.000 -5.279) 5.370 4.801 ( 3.543 0.000 -5.883) 6.867 4.863 ( -2.819 0.000 -4.310) 5.150 4.933 ( 0.667 0.000 -6.787) 6.820 7.369 ( -0.037 0.000 0.068) 0.077 7.386 ( -0.588 0.000 0.225) 0.630 7.421 ( 0.483 0.000 0.505) 0.698 7.445 ( 0.033 0.000 1.175) 1.175 7.459 ( 0.971 0.000 5.438) 5.524 7.524 ( -0.757 0.000 4.243) 4.310 7.740 ( -0.298 0.000 5.238) 5.247 7.758 ( -0.681 0.000 5.525) 5.567 8.182 ( 1.086 0.000 -6.002) 6.099 8.236 ( 0.353 0.000 -4.160) 4.175 8.246 ( -0.218 0.000 -3.674) 3.680 8.251 ( -0.280 0.000 -3.582) 3.593 8.554 ( 0.147 0.000 6.924) 6.925 8.559 ( 0.408 0.000 4.397) 4.416 9.008 ( -0.241 0.000 4.406) 4.412 9.101 ( -6.098 0.000 5.908) 8.491 9.209 ( 0.887 0.000 -3.308) 3.425 9.276 ( 1.467 0.000 -4.448) 4.684 9.326 ( -2.055 0.000 -3.226) 3.824 9.352 ( -0.311 0.000 -2.669) 2.687 9.431 ( -0.095 0.000 5.339) 5.340 9.445 ( -0.558 0.000 4.005) 4.044 9.482 ( 0.584 0.000 6.122) 6.150 9.510 ( 0.210 0.000 3.465) 3.471 9.805 ( 0.676 0.000 0.423) 0.797 9.830 ( -0.107 0.000 0.641) 0.650 9.831 ( -0.278 0.000 1.002) 1.040 9.871 ( -1.214 0.000 1.991) 2.332 9.997 ( 0.983 0.000 0.001) 0.983 10.082 ( -1.096 0.000 -0.004) 1.096 10.159 ( 0.746 0.000 -0.787) 1.084 10.278 ( -3.173 0.000 -0.666) 3.242 10.339 ( -0.018 0.000 -1.686) 1.686 10.340 ( -0.649 0.000 -0.976) 1.172 10.423 ( 2.249 0.000 -0.610) 2.330 10.465 ( 0.884 0.000 -0.001) 0.884 11.010 ( 0.323 0.000 -3.342) 3.357 11.035 ( -0.283 0.000 -3.104) 3.117 11.136 ( 0.848 0.000 -2.908) 3.029 11.241 ( -1.547 0.000 -3.127) 3.489 11.724 ( 0.013 0.000 -0.553) 0.554 11.745 ( -0.406 0.000 -0.416) 0.582 11.747 ( 0.835 0.000 -0.779) 1.142 11.769 ( 0.621 0.000 -0.852) 1.054 12.259 ( 0.658 0.000 -1.669) 1.794 12.317 ( -0.742 0.000 -1.850) 1.993 12.373 ( 1.373 0.000 -0.926) 1.656 12.461 ( -0.853 0.000 -1.334) 1.584 ======================= Grid point 17 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 14.692 0.000 9.960) 17.750 0.873 ( 14.969 0.000 5.254) 15.864 1.028 ( 10.049 0.000 24.147) 26.155 1.086 ( -4.135 0.000 19.863) 20.289 1.228 ( 8.375 0.000 25.339) 26.687 1.306 ( -8.736 0.000 14.819) 17.203 1.323 ( -4.488 0.000 9.673) 10.663 1.395 ( -8.376 0.000 16.500) 18.504 1.425 ( -3.682 0.000 3.146) 4.843 1.553 ( -8.837 0.000 1.395) 8.946 1.639 ( -0.933 0.000 12.182) 12.218 1.655 ( -2.726 0.000 14.664) 14.915 1.818 ( 11.150 0.000 4.133) 11.892 2.030 ( -10.335 0.000 3.400) 10.879 2.529 ( 3.645 0.000 -1.924) 4.122 2.560 ( 1.539 0.000 -1.559) 2.191 2.958 ( 1.339 0.000 16.520) 16.574 2.989 ( -1.797 0.000 16.955) 17.050 3.057 ( 3.153 0.000 12.894) 13.274 3.123 ( -3.671 0.000 13.987) 14.461 3.244 ( 2.298 0.000 6.548) 6.940 3.286 ( -1.719 0.000 7.340) 7.538 3.579 ( 6.054 0.000 -2.210) 6.445 3.612 ( 5.475 0.000 -0.760) 5.527 3.745 ( -6.750 0.000 -1.939) 7.023 3.753 ( -5.019 0.000 -1.276) 5.178 4.711 ( 3.744 0.000 -4.674) 5.989 4.792 ( -4.321 0.000 -4.386) 6.157 4.871 ( 3.400 0.000 -6.312) 7.169 4.922 ( -1.772 0.000 -6.843) 7.069 7.368 ( 0.101 0.000 0.180) 0.206 7.374 ( -0.539 0.000 0.242) 0.591 7.433 ( 0.660 0.000 0.856) 1.080 7.443 ( -0.323 0.000 1.042) 1.091 7.481 ( 1.262 0.000 4.924) 5.083 7.505 ( -1.164 0.000 4.522) 4.669 7.737 ( 0.090 0.000 5.261) 5.262 7.744 ( -0.639 0.000 5.314) 5.353 8.208 ( 1.413 0.000 -4.934) 5.132 8.232 ( -1.078 0.000 -3.987) 4.131 8.243 ( 0.378 0.000 -4.022) 4.040 8.248 ( -0.149 0.000 -3.909) 3.912 8.558 ( 0.248 0.000 6.415) 6.420 8.562 ( -0.082 0.000 5.555) 5.556 9.005 ( 0.126 0.000 4.604) 4.606 9.023 ( -2.108 0.000 5.614) 5.997 9.236 ( 1.913 0.000 -3.197) 3.725 9.280 ( -2.511 0.000 -3.265) 4.119 9.310 ( 1.814 0.000 -4.337) 4.701 9.339 ( -1.130 0.000 -3.447) 3.628 9.431 ( 0.084 0.000 4.939) 4.939 9.435 ( -0.407 0.000 4.602) 4.620 9.496 ( 0.770 0.000 5.628) 5.680 9.508 ( -0.421 0.000 4.407) 4.427 9.818 ( 0.475 0.000 0.891) 1.010 9.825 ( -0.304 0.000 0.777) 0.835 9.833 ( 0.569 0.000 0.582) 0.814 9.850 ( -1.025 0.000 1.490) 1.809 10.022 ( 1.575 0.000 0.000) 1.575 10.054 ( -1.662 0.000 0.007) 1.662 10.181 ( 1.612 0.000 -0.682) 1.750 10.221 ( -2.624 0.000 -0.610) 2.694 10.333 ( -0.026 0.000 -1.229) 1.229 10.336 ( -0.239 0.000 -1.605) 1.623 10.459 ( 1.388 0.000 -0.330) 1.426 10.474 ( -0.112 0.000 -0.164) 0.198 11.019 ( 0.497 0.000 -3.176) 3.214 11.028 ( -0.431 0.000 -3.062) 3.092 11.162 ( 1.829 0.000 -3.021) 3.531 11.203 ( -2.277 0.000 -3.083) 3.833 11.728 ( 0.361 0.000 -0.446) 0.574 11.736 ( -0.508 0.000 -0.427) 0.664 11.763 ( 0.747 0.000 -0.896) 1.167 11.773 ( -0.192 0.000 -0.950) 0.969 12.276 ( 1.071 0.000 -1.704) 2.013 12.298 ( -1.162 0.000 -1.773) 2.120 12.405 ( 1.843 0.000 -1.126) 2.159 12.438 ( -1.542 0.000 -1.258) 1.990 ======================= Grid point 20 (10/48) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 11.319 10.406) 15.375 0.573 ( 0.000 12.002 9.587) 15.361 0.861 ( 0.000 1.763 28.189) 28.244 0.970 ( 0.000 -6.593 31.649) 32.328 1.066 ( 0.000 5.709 13.318) 14.490 1.279 ( 0.000 -5.084 13.257) 14.198 1.352 ( 0.000 -2.487 12.680) 12.922 1.398 ( 0.000 -1.744 26.113) 26.171 1.602 ( 0.000 -0.795 2.463) 2.588 1.633 ( 0.000 -2.899 7.049) 7.622 1.707 ( 0.000 -0.167 15.169) 15.170 1.738 ( 0.000 -5.360 6.079) 8.105 2.131 ( 0.000 1.454 1.559) 2.132 2.164 ( 0.000 -1.821 1.667) 2.469 2.425 ( 0.000 8.590 -0.747) 8.623 2.481 ( 0.000 3.987 -2.072) 4.494 2.953 ( 0.000 0.532 11.908) 11.920 2.979 ( 0.000 0.197 16.642) 16.643 3.061 ( 0.000 0.321 12.764) 12.768 3.077 ( 0.000 -7.433 0.755) 7.471 3.126 ( 0.000 -5.639 11.365) 12.687 3.170 ( 0.000 -4.202 19.213) 19.667 3.604 ( 0.000 8.280 -0.493) 8.295 3.642 ( 0.000 8.650 -0.548) 8.667 3.801 ( 0.000 -4.155 -0.817) 4.234 3.851 ( 0.000 -5.018 -0.558) 5.049 4.716 ( 0.000 2.531 -7.918) 8.313 4.752 ( 0.000 -0.741 -6.319) 6.363 4.896 ( 0.000 0.290 -4.366) 4.376 4.907 ( 0.000 -0.568 -4.869) 4.902 7.373 ( 0.000 0.678 0.141) 0.693 7.398 ( 0.000 -1.250 0.025) 1.250 7.412 ( 0.000 1.195 0.672) 1.371 7.436 ( 0.000 -0.735 1.173) 1.385 7.470 ( 0.000 1.673 5.283) 5.541 7.512 ( 0.000 -1.598 4.343) 4.628 7.750 ( 0.000 0.461 5.431) 5.451 7.761 ( 0.000 -0.396 5.643) 5.657 8.192 ( 0.000 1.311 -6.373) 6.506 8.220 ( 0.000 -0.976 -4.979) 5.074 8.248 ( 0.000 0.132 -3.608) 3.610 8.252 ( 0.000 -0.193 -3.381) 3.387 8.553 ( 0.000 0.068 4.905) 4.905 8.554 ( 0.000 0.037 6.481) 6.481 9.019 ( 0.000 0.915 5.083) 5.165 9.071 ( 0.000 -4.113 6.248) 7.481 9.258 ( 0.000 1.459 -4.658) 4.881 9.270 ( 0.000 0.392 -4.209) 4.227 9.341 ( 0.000 -0.479 -3.693) 3.724 9.342 ( 0.000 -0.521 -2.830) 2.878 9.446 ( 0.000 0.699 5.068) 5.116 9.454 ( 0.000 0.149 3.650) 3.653 9.474 ( 0.000 0.041 5.772) 5.772 9.490 ( 0.000 -1.105 3.990) 4.140 9.806 ( 0.000 0.592 0.216) 0.631 9.822 ( 0.000 -0.646 0.519) 0.829 9.843 ( 0.000 0.633 1.413) 1.548 9.863 ( 0.000 -1.160 1.817) 2.156 10.021 ( 0.000 2.050 -0.142) 2.055 10.068 ( 0.000 -1.815 0.077) 1.817 10.196 ( 0.000 3.473 -0.944) 3.599 10.286 ( 0.000 -3.441 -1.475) 3.744 10.348 ( 0.000 0.659 -1.397) 1.545 10.366 ( 0.000 -1.095 -1.475) 1.837 10.374 ( 0.000 2.289 0.207) 2.299 10.430 ( 0.000 -2.011 0.192) 2.021 11.007 ( 0.000 0.314 -3.339) 3.354 11.024 ( 0.000 -0.940 -3.207) 3.341 11.172 ( 0.000 2.914 -3.134) 4.279 11.233 ( 0.000 -1.991 -3.132) 3.711 11.725 ( 0.000 -0.059 -0.568) 0.571 11.728 ( 0.000 -0.364 -0.456) 0.584 11.759 ( 0.000 0.239 -0.333) 0.411 11.760 ( 0.000 0.267 -0.525) 0.589 12.257 ( 0.000 0.520 -1.448) 1.538 12.282 ( 0.000 -1.744 -1.441) 2.262 12.411 ( 0.000 2.551 -1.311) 2.868 12.456 ( 0.000 -1.237 -1.377) 1.851 ======================= Grid point 21 (11/48) ======================= q-point: ( 0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 6.697 13.357 8.983) 17.434 0.752 ( 13.812 6.504 10.315) 18.425 0.915 ( 5.657 0.471 25.448) 26.074 0.993 ( 1.822 -7.274 26.607) 27.643 1.124 ( 4.881 1.231 10.053) 11.243 1.253 ( -3.088 -8.269 9.972) 13.317 1.312 ( -2.569 2.643 21.472) 21.786 1.382 ( -1.436 -2.301 25.681) 25.824 1.597 ( -2.279 -0.719 3.473) 4.216 1.642 ( 0.842 -2.042 7.777) 8.085 1.675 ( -4.629 -1.422 6.109) 7.795 1.683 ( -3.192 -1.141 13.060) 13.493 2.036 ( -4.756 10.183 1.460) 11.334 2.249 ( 5.199 -8.852 1.048) 10.319 2.328 ( -6.783 10.034 0.648) 12.129 2.516 ( -0.016 -2.764 -1.850) 3.326 2.957 ( 0.648 1.244 14.855) 14.921 2.995 ( 1.132 -0.827 16.089) 16.150 3.055 ( -0.743 2.003 14.274) 14.433 3.097 ( 2.316 -4.319 3.180) 5.843 3.158 ( 0.373 -2.156 17.721) 17.856 3.193 ( 5.274 -5.598 6.653) 10.170 3.616 ( 1.027 6.986 -0.812) 7.107 3.646 ( 0.223 8.222 -0.872) 8.271 3.772 ( -2.717 -4.598 -0.983) 5.431 3.813 ( -3.766 -4.559 -0.905) 5.982 4.714 ( 0.547 3.171 -6.344) 7.114 4.778 ( 1.857 -2.056 -6.288) 6.871 4.878 ( -1.443 1.193 -4.568) 4.937 4.911 ( -0.070 -1.524 -5.640) 5.843 7.374 ( 0.073 0.672 0.110) 0.685 7.393 ( -0.418 -0.474 0.048) 0.634 7.418 ( 0.495 0.562 0.581) 0.948 7.437 ( 0.071 -0.676 1.085) 1.280 7.473 ( 0.341 1.198 5.339) 5.483 7.506 ( -0.508 -1.379 4.532) 4.765 7.745 ( -0.412 0.387 5.390) 5.420 7.754 ( -0.611 -0.338 5.509) 5.553 8.199 ( 0.761 1.144 -5.805) 5.965 8.224 ( 0.431 -0.881 -4.778) 4.878 8.247 ( -0.152 0.081 -3.608) 3.612 8.250 ( -0.229 -0.103 -3.565) 3.574 8.555 ( 0.137 0.070 6.153) 6.155 8.557 ( 0.225 -0.109 5.420) 5.426 9.014 ( -0.496 0.615 4.941) 5.004 9.047 ( -2.058 -2.437 6.237) 7.005 9.248 ( -0.382 1.888 -4.034) 4.470 9.277 ( 0.445 -0.403 -4.214) 4.257 9.325 ( -1.078 0.343 -3.597) 3.771 9.342 ( -0.320 -0.785 -3.180) 3.291 9.440 ( -0.359 0.527 5.015) 5.055 9.448 ( -0.566 -0.010 4.405) 4.441 9.482 ( 0.719 0.251 5.510) 5.562 9.498 ( 0.520 -0.846 4.075) 4.194 9.811 ( 0.453 0.414 0.434) 0.752 9.822 ( 0.044 -0.473 0.516) 0.701 9.840 ( -0.267 0.578 1.225) 1.380 9.857 ( -0.581 -0.827 1.700) 1.977 10.022 ( 0.242 1.711 0.013) 1.728 10.062 ( -0.602 -1.502 0.098) 1.621 10.195 ( -0.095 2.766 -0.919) 2.916 10.259 ( -2.266 -2.062 -1.119) 3.262 10.342 ( -0.252 0.325 -1.472) 1.528 10.347 ( -0.714 0.187 -1.033) 1.269 10.413 ( 2.190 0.261 -0.355) 2.234 10.445 ( 1.053 -1.645 -0.007) 1.953 11.011 ( 0.392 0.320 -3.266) 3.305 11.026 ( 0.118 -0.724 -3.159) 3.243 11.171 ( -0.064 2.386 -3.060) 3.881 11.221 ( -1.137 -1.677 -3.110) 3.712 11.726 ( 0.260 0.270 -0.458) 0.592 11.737 ( 0.714 -0.650 -0.603) 1.138 11.755 ( -0.279 0.580 -0.572) 0.861 11.765 ( 0.225 -0.279 -0.649) 0.741 12.264 ( 0.734 0.556 -1.568) 1.818 12.288 ( 0.482 -1.461 -1.581) 2.206 12.410 ( -0.078 2.086 -1.239) 2.428 12.449 ( -0.751 -1.138 -1.331) 1.905 ======================= Grid point 22 (12/48) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 11.339 3.466 6.558) 13.549 0.951 ( -1.221 0.129 16.281) 16.327 0.979 ( 1.359 -6.175 17.268) 18.389 1.058 ( 0.919 -8.062 19.120) 20.770 1.173 ( 7.732 6.317 9.980) 14.117 1.258 ( 4.776 0.852 18.506) 19.131 1.321 ( -1.127 -0.544 23.857) 23.890 1.367 ( 3.883 -2.913 14.633) 15.417 1.472 ( -9.362 2.962 5.450) 11.231 1.550 ( -9.704 -1.644 2.863) 10.250 1.629 ( -0.859 -0.419 11.792) 11.830 1.635 ( -1.104 -1.060 12.607) 12.699 2.042 ( 5.476 14.248 2.429) 15.456 2.183 ( -8.009 11.190 1.908) 13.893 2.358 ( 5.918 -11.289 -0.087) 12.746 2.465 ( -4.726 -9.626 -0.959) 10.766 2.978 ( 1.421 1.542 16.898) 17.028 3.003 ( -0.752 0.271 17.758) 17.776 3.053 ( 1.139 0.150 13.248) 13.298 3.088 ( -1.982 -2.203 13.435) 13.758 3.243 ( 5.439 1.017 6.373) 8.440 3.278 ( 2.266 -1.282 5.588) 6.164 3.630 ( 0.536 2.908 -1.872) 3.500 3.650 ( -0.292 2.608 -0.729) 2.723 3.715 ( -2.116 -1.834 -1.824) 3.342 3.734 ( -3.308 -1.742 -1.042) 3.881 4.745 ( 2.458 2.395 -5.121) 6.164 4.790 ( -1.450 -0.851 -4.976) 5.252 4.866 ( 1.029 0.255 -5.836) 5.931 4.896 ( -1.461 -1.824 -6.109) 6.541 7.376 ( 0.252 0.657 0.120) 0.714 7.384 ( -0.499 0.336 0.086) 0.608 7.428 ( 0.533 -0.118 0.536) 0.765 7.436 ( -0.235 -0.516 0.741) 0.934 7.482 ( 0.626 0.245 5.336) 5.378 7.495 ( -0.649 -0.703 5.012) 5.103 7.739 ( -0.122 0.128 5.282) 5.285 7.742 ( -0.490 -0.156 5.310) 5.335 8.217 ( 0.987 0.673 -4.852) 4.996 8.231 ( -0.107 -0.321 -4.453) 4.466 8.242 ( -0.123 0.028 -3.798) 3.800 8.246 ( -0.262 -0.212 -3.842) 3.857 8.558 ( 0.158 0.014 6.154) 6.156 8.560 ( 0.010 -0.130 5.788) 5.789 9.006 ( -0.162 0.116 4.751) 4.755 9.014 ( -1.091 -0.546 5.249) 5.389 9.253 ( 0.833 1.101 -3.434) 3.701 9.274 ( -0.984 -0.568 -3.431) 3.614 9.316 ( 0.446 0.533 -4.103) 4.161 9.331 ( -0.786 -0.603 -3.672) 3.803 9.436 ( -0.022 0.318 4.898) 4.909 9.439 ( -0.307 0.135 4.743) 4.755 9.496 ( 0.621 0.133 5.191) 5.230 9.503 ( -0.041 -0.364 4.559) 4.574 9.820 ( 0.422 0.141 0.874) 0.981 9.824 ( 0.084 -0.109 0.741) 0.754 9.836 ( 0.015 0.280 0.810) 0.857 9.844 ( -0.667 -0.378 1.209) 1.432 10.031 ( 0.701 0.677 0.075) 0.977 10.047 ( -0.871 -0.564 0.096) 1.043 10.197 ( 0.531 1.173 -0.851) 1.544 10.219 ( -1.712 -0.437 -0.877) 1.973 10.339 ( -0.051 0.309 -1.339) 1.375 10.340 ( -0.142 0.263 -1.362) 1.394 10.446 ( 1.198 -0.468 -0.257) 1.312 10.457 ( 0.078 -1.120 -0.158) 1.134 11.020 ( 0.485 0.219 -3.123) 3.168 11.027 ( -0.112 -0.195 -3.073) 3.081 11.175 ( 0.645 0.954 -3.072) 3.281 11.195 ( -1.383 -0.649 -3.094) 3.450 11.734 ( 0.590 0.590 -0.480) 0.963 11.746 ( -0.460 0.537 -0.496) 0.864 11.753 ( 0.650 -0.599 -0.783) 1.181 11.764 ( -0.357 -0.653 -0.780) 1.078 12.281 ( 0.884 0.435 -1.714) 1.977 12.293 ( -0.176 -0.442 -1.764) 1.827 12.413 ( 0.557 0.665 -1.145) 1.437 12.430 ( -1.061 -0.641 -1.217) 1.737 ======================= Grid point 30 (13/48) ======================= q-point: ( 0.00 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 0.000 21.139) 21.139 0.707 ( 0.000 0.000 21.079) 21.079 1.182 ( 0.000 0.000 14.407) 14.407 1.402 ( 0.000 0.000 5.461) 5.461 1.441 ( 0.000 0.000 13.990) 13.990 1.638 ( 0.000 0.000 8.064) 8.064 1.659 ( 0.000 0.000 8.443) 8.443 1.835 ( 0.000 0.000 -0.138) 0.138 1.843 ( 0.000 0.000 36.913) 36.913 2.023 ( 0.000 0.000 29.825) 29.825 2.075 ( 0.000 0.000 34.315) 34.315 2.167 ( 0.000 0.000 23.262) 23.262 2.189 ( 0.000 0.000 9.837) 9.837 2.261 ( 0.000 0.000 7.124) 7.124 2.357 ( 0.000 0.000 7.386) 7.386 2.460 ( 0.000 0.000 12.302) 12.302 3.124 ( 0.000 0.000 4.152) 4.152 3.264 ( 0.000 0.000 2.021) 2.021 3.336 ( 0.000 0.000 18.630) 18.630 3.377 ( 0.000 0.000 -2.784) 2.784 3.436 ( 0.000 0.000 -0.495) 0.495 3.457 ( 0.000 0.000 23.974) 23.974 3.608 ( 0.000 0.000 22.089) 22.089 3.656 ( 0.000 0.000 24.547) 24.547 3.828 ( 0.000 0.000 -1.977) 1.977 3.916 ( 0.000 0.000 2.011) 2.011 4.513 ( 0.000 0.000 -9.010) 9.010 4.610 ( 0.000 0.000 -9.230) 9.230 4.779 ( 0.000 0.000 -7.461) 7.461 4.785 ( 0.000 0.000 -8.033) 8.033 7.377 ( 0.000 0.000 0.564) 0.564 7.397 ( 0.000 0.000 0.096) 0.096 7.415 ( 0.000 0.000 -0.197) 0.197 7.447 ( 0.000 0.000 -0.625) 0.625 7.600 ( 0.000 0.000 8.968) 8.968 7.669 ( 0.000 0.000 9.167) 9.167 7.865 ( 0.000 0.000 6.122) 6.122 7.906 ( 0.000 0.000 7.680) 7.680 8.031 ( 0.000 0.000 -7.481) 7.481 8.141 ( 0.000 0.000 -4.010) 4.010 8.153 ( 0.000 0.000 -5.302) 5.302 8.186 ( 0.000 0.000 -2.557) 2.557 8.647 ( 0.000 0.000 5.344) 5.344 8.705 ( 0.000 0.000 8.244) 8.244 9.083 ( 0.000 0.000 1.086) 1.086 9.131 ( 0.000 0.000 -3.625) 3.625 9.195 ( 0.000 0.000 -0.128) 0.128 9.201 ( 0.000 0.000 -0.360) 0.360 9.265 ( 0.000 0.000 -4.938) 4.938 9.294 ( 0.000 0.000 -3.745) 3.745 9.536 ( 0.000 0.000 5.285) 5.285 9.553 ( 0.000 0.000 6.391) 6.391 9.601 ( 0.000 0.000 5.965) 5.965 9.604 ( 0.000 0.000 6.762) 6.762 9.803 ( 0.000 0.000 0.354) 0.354 9.855 ( 0.000 0.000 1.486) 1.486 9.858 ( 0.000 0.000 1.197) 1.197 9.923 ( 0.000 0.000 2.410) 2.410 9.988 ( 0.000 0.000 0.299) 0.299 10.095 ( 0.000 0.000 0.384) 0.384 10.128 ( 0.000 0.000 -1.513) 1.513 10.269 ( 0.000 0.000 -3.485) 3.485 10.327 ( 0.000 0.000 -1.074) 1.074 10.333 ( 0.000 0.000 -0.223) 0.223 10.361 ( 0.000 0.000 -1.885) 1.885 10.456 ( 0.000 0.000 0.172) 0.172 10.914 ( 0.000 0.000 -6.009) 6.009 10.952 ( 0.000 0.000 -5.465) 5.465 11.051 ( 0.000 0.000 -4.971) 4.971 11.171 ( 0.000 0.000 -5.539) 5.539 11.703 ( 0.000 0.000 -1.695) 1.695 11.718 ( 0.000 0.000 -1.387) 1.387 11.738 ( 0.000 0.000 -1.066) 1.066 11.751 ( 0.000 0.000 -0.618) 0.618 12.214 ( 0.000 0.000 -2.244) 2.244 12.274 ( 0.000 0.000 -3.112) 3.112 12.338 ( 0.000 0.000 -1.161) 1.161 12.434 ( 0.000 0.000 -2.220) 2.220 ======================= Grid point 31 (14/48) ======================= q-point: ( 0.20 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 12.500 0.000 17.421) 21.441 0.788 ( 8.485 0.000 18.428) 20.288 1.252 ( 6.504 0.000 12.935) 14.479 1.388 ( -1.620 0.000 6.390) 6.593 1.430 ( -0.664 0.000 12.040) 12.058 1.600 ( -4.534 0.000 7.334) 8.622 1.715 ( 1.364 0.000 8.138) 8.252 1.751 ( -7.110 0.000 2.279) 7.467 1.843 ( -2.031 0.000 19.029) 19.137 1.925 ( -4.578 0.000 30.129) 30.475 2.034 ( -3.126 0.000 31.367) 31.523 2.072 ( -0.660 0.000 30.999) 31.006 2.181 ( -0.446 0.000 27.037) 27.041 2.309 ( -4.804 0.000 11.364) 12.338 2.468 ( 9.579 0.000 4.018) 10.387 2.481 ( 2.322 0.000 7.651) 7.996 3.131 ( 0.983 0.000 4.006) 4.125 3.242 ( -1.591 0.000 2.452) 2.922 3.351 ( 1.461 0.000 19.441) 19.496 3.396 ( 1.221 0.000 2.616) 2.887 3.468 ( 1.621 0.000 18.964) 19.033 3.488 ( 4.899 0.000 -0.603) 4.936 3.608 ( -0.045 0.000 22.064) 22.064 3.641 ( -1.314 0.000 24.300) 24.335 3.800 ( -2.870 0.000 -1.870) 3.425 3.857 ( -5.855 0.000 1.372) 6.014 4.527 ( 1.873 0.000 -8.285) 8.494 4.647 ( 3.165 0.000 -9.529) 10.041 4.746 ( -2.857 0.000 -7.469) 7.997 4.784 ( -0.552 0.000 -8.598) 8.615 7.375 ( -0.148 0.000 0.470) 0.493 7.391 ( -0.543 0.000 0.130) 0.558 7.421 ( 0.570 0.000 -0.241) 0.619 7.447 ( -0.054 0.000 -0.623) 0.625 7.607 ( 0.686 0.000 8.841) 8.867 7.661 ( -0.698 0.000 9.029) 9.056 7.862 ( -0.196 0.000 6.090) 6.094 7.890 ( -1.272 0.000 6.450) 6.574 8.059 ( 2.423 0.000 -5.786) 6.273 8.145 ( 0.420 0.000 -4.016) 4.038 8.156 ( 0.184 0.000 -5.131) 5.135 8.177 ( -0.872 0.000 -2.620) 2.762 8.659 ( 1.069 0.000 5.555) 5.657 8.703 ( -0.286 0.000 7.981) 7.986 9.090 ( 0.604 0.000 2.383) 2.458 9.142 ( 1.002 0.000 -3.559) 3.698 9.163 ( -2.697 0.000 1.438) 3.056 9.203 ( 0.378 0.000 -1.886) 1.924 9.251 ( -1.593 0.000 -4.218) 4.509 9.282 ( -0.965 0.000 -4.251) 4.359 9.539 ( 0.147 0.000 5.448) 5.450 9.549 ( -0.406 0.000 6.288) 6.301 9.604 ( 0.315 0.000 5.930) 5.938 9.609 ( 0.410 0.000 6.719) 6.732 9.815 ( 1.253 0.000 0.511) 1.353 9.848 ( -0.567 0.000 1.219) 1.344 9.852 ( -0.517 0.000 1.077) 1.195 9.912 ( -1.165 0.000 2.339) 2.613 10.000 ( 1.108 0.000 0.487) 1.211 10.084 ( -1.019 0.000 0.464) 1.120 10.135 ( 0.778 0.000 -1.547) 1.732 10.250 ( -2.286 0.000 -2.484) 3.376 10.302 ( -0.831 0.000 -1.705) 1.897 10.318 ( -0.728 0.000 -1.028) 1.260 10.407 ( 2.664 0.000 -1.058) 2.867 10.464 ( 0.594 0.000 -0.081) 0.599 10.919 ( 0.540 0.000 -5.851) 5.876 10.950 ( -0.157 0.000 -5.369) 5.371 11.057 ( 0.677 0.000 -5.092) 5.137 11.156 ( -1.508 0.000 -5.505) 5.707 11.705 ( 0.282 0.000 -1.434) 1.461 11.724 ( 0.611 0.000 -1.600) 1.713 11.733 ( -0.444 0.000 -0.970) 1.067 11.752 ( 0.048 0.000 -1.030) 1.031 12.219 ( 0.519 0.000 -2.325) 2.383 12.268 ( -0.631 0.000 -3.027) 3.092 12.350 ( 1.112 0.000 -1.327) 1.731 12.426 ( -0.767 0.000 -2.159) 2.291 ======================= Grid point 32 (15/48) ======================= q-point: ( 0.40 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 12.171 0.000 12.821) 17.678 1.042 ( 12.473 0.000 12.325) 17.535 1.326 ( -4.558 0.000 8.344) 9.508 1.383 ( 5.055 0.000 10.732) 11.863 1.405 ( -5.068 0.000 8.200) 9.640 1.475 ( -6.136 0.000 7.635) 9.795 1.553 ( -5.749 0.000 9.196) 10.845 1.619 ( -6.600 0.000 6.365) 9.170 1.903 ( 4.389 0.000 19.761) 20.242 1.971 ( -3.270 0.000 28.187) 28.376 1.990 ( 7.607 0.000 25.916) 27.010 2.097 ( 2.955 0.000 33.802) 33.931 2.127 ( -5.163 0.000 25.082) 25.608 2.190 ( -6.698 0.000 21.995) 22.993 2.541 ( 3.228 0.000 4.100) 5.218 2.570 ( 1.137 0.000 3.099) 3.301 3.165 ( 2.453 0.000 3.854) 4.569 3.211 ( -1.986 0.000 3.390) 3.928 3.384 ( 1.773 0.000 20.036) 20.114 3.407 ( -0.310 0.000 16.187) 16.190 3.538 ( 5.826 0.000 7.531) 9.522 3.590 ( 3.391 0.000 5.283) 6.278 3.613 ( 1.855 0.000 16.905) 17.007 3.619 ( -0.591 0.000 21.408) 21.416 3.714 ( -7.822 0.000 0.508) 7.839 3.723 ( -4.917 0.000 -1.480) 5.135 4.588 ( 4.237 0.000 -7.594) 8.696 4.675 ( -4.445 0.000 -7.438) 8.665 4.711 ( 3.152 0.000 -9.716) 10.215 4.761 ( -1.965 0.000 -9.436) 9.639 7.374 ( 0.096 0.000 0.353) 0.366 7.380 ( -0.481 0.000 0.236) 0.535 7.433 ( 0.647 0.000 -0.409) 0.765 7.443 ( -0.393 0.000 -0.570) 0.692 7.624 ( 1.052 0.000 8.682) 8.746 7.644 ( -1.027 0.000 8.772) 8.832 7.861 ( 0.096 0.000 5.981) 5.981 7.869 ( -0.826 0.000 5.885) 5.943 8.109 ( 2.570 0.000 -4.230) 4.949 8.150 ( -1.601 0.000 -4.027) 4.334 8.154 ( 0.414 0.000 -4.068) 4.089 8.159 ( -0.231 0.000 -3.711) 3.718 8.680 ( 0.999 0.000 6.288) 6.367 8.695 ( -0.557 0.000 7.255) 7.276 9.100 ( 0.412 0.000 4.359) 4.378 9.117 ( -1.672 0.000 3.744) 4.100 9.169 ( 1.861 0.000 -3.656) 4.102 9.211 ( -2.364 0.000 -3.724) 4.411 9.223 ( 1.673 0.000 -4.285) 4.600 9.257 ( -1.681 0.000 -4.729) 5.019 9.540 ( -0.003 0.000 5.842) 5.842 9.542 ( -0.241 0.000 6.099) 6.104 9.612 ( 0.371 0.000 6.046) 6.057 9.615 ( 0.107 0.000 6.443) 6.444 9.840 ( -0.220 0.000 0.875) 0.902 9.842 ( -0.423 0.000 0.877) 0.974 9.846 ( 1.885 0.000 1.064) 2.164 9.883 ( -1.786 0.000 1.823) 2.553 10.027 ( 1.609 0.000 0.680) 1.747 10.058 ( -1.603 0.000 0.631) 1.722 10.159 ( 1.661 0.000 -1.620) 2.320 10.199 ( -2.545 0.000 -1.764) 3.096 10.299 ( 0.190 0.000 -1.837) 1.847 10.306 ( -0.494 0.000 -1.286) 1.378 10.449 ( 1.634 0.000 -0.771) 1.807 10.468 ( -0.362 0.000 -0.468) 0.592 10.932 ( 0.749 0.000 -5.518) 5.569 10.945 ( -0.482 0.000 -5.301) 5.323 11.079 ( 1.704 0.000 -5.301) 5.569 11.119 ( -2.213 0.000 -5.425) 5.859 11.713 ( 0.497 0.000 -1.132) 1.236 11.724 ( -0.559 0.000 -0.996) 1.142 11.738 ( 0.739 0.000 -1.725) 1.877 11.749 ( -0.398 0.000 -1.511) 1.562 12.233 ( 0.916 0.000 -2.531) 2.692 12.252 ( -0.984 0.000 -2.801) 2.969 12.377 ( 1.576 0.000 -1.674) 2.299 12.406 ( -1.369 0.000 -1.976) 2.404 ======================= Grid point 35 (16/48) ======================= q-point: ( 0.00 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 7.596 18.197) 19.719 0.834 ( 0.000 10.754 16.927) 20.054 1.132 ( 0.000 -1.963 12.122) 12.280 1.283 ( 0.000 -10.048 8.396) 13.094 1.458 ( 0.000 1.679 12.107) 12.222 1.520 ( 0.000 -3.829 8.963) 9.746 1.681 ( 0.000 -0.332 7.087) 7.095 1.734 ( 0.000 -5.131 5.097) 7.233 1.908 ( 0.000 3.389 37.598) 37.751 1.979 ( 0.000 -2.791 35.694) 35.803 2.132 ( 0.000 -0.405 18.006) 18.010 2.134 ( 0.000 0.646 25.443) 25.451 2.222 ( 0.000 4.086 13.504) 14.108 2.297 ( 0.000 -0.815 19.077) 19.095 2.447 ( 0.000 5.398 3.576) 6.475 2.489 ( 0.000 1.983 3.890) 4.366 3.044 ( 0.000 -3.333 1.734) 3.757 3.100 ( 0.000 -7.766 1.952) 8.008 3.346 ( 0.000 0.833 18.464) 18.483 3.371 ( 0.000 -1.077 14.058) 14.099 3.509 ( 0.000 4.179 21.484) 21.886 3.583 ( 0.000 5.067 6.595) 8.317 3.616 ( 0.000 -0.948 17.027) 17.053 3.682 ( 0.000 3.070 8.113) 8.675 3.790 ( 0.000 -1.549 1.286) 2.013 3.863 ( 0.000 -4.277 3.491) 5.521 4.545 ( 0.000 2.278 -9.506) 9.775 4.593 ( 0.000 -1.529 -9.489) 9.611 4.778 ( 0.000 0.012 -7.518) 7.518 4.781 ( 0.000 -0.214 -7.812) 7.815 7.379 ( 0.000 0.488 0.339) 0.594 7.399 ( 0.000 -1.058 0.025) 1.058 7.417 ( 0.000 1.209 -0.069) 1.211 7.440 ( 0.000 -0.687 -0.484) 0.840 7.616 ( 0.000 1.275 8.943) 9.033 7.650 ( 0.000 -1.416 9.029) 9.139 7.875 ( 0.000 0.837 6.038) 6.096 7.896 ( 0.000 -0.793 6.918) 6.963 8.062 ( 0.000 2.267 -6.270) 6.667 8.116 ( 0.000 -1.998 -4.641) 5.053 8.161 ( 0.000 0.626 -4.437) 4.481 8.178 ( 0.000 -0.643 -3.086) 3.152 8.664 ( 0.000 1.283 6.028) 6.163 8.694 ( 0.000 -1.022 7.466) 7.536 9.101 ( 0.000 1.373 1.703) 2.188 9.133 ( 0.000 -0.758 -0.415) 0.864 9.185 ( 0.000 0.322 -1.840) 1.868 9.203 ( 0.000 -0.230 -1.827) 1.842 9.256 ( 0.000 -0.205 -4.452) 4.457 9.274 ( 0.000 -1.350 -3.720) 3.958 9.545 ( 0.000 0.671 5.486) 5.527 9.557 ( 0.000 -0.045 6.019) 6.019 9.594 ( 0.000 -0.277 6.239) 6.245 9.598 ( 0.000 -0.411 6.667) 6.679 9.812 ( 0.000 0.783 0.449) 0.902 9.835 ( 0.000 -1.044 0.785) 1.306 9.875 ( 0.000 0.905 1.798) 2.012 9.901 ( 0.000 -1.304 2.092) 2.465 10.024 ( 0.000 2.289 0.635) 2.376 10.073 ( 0.000 -1.648 0.549) 1.737 10.169 ( 0.000 3.029 -1.787) 3.517 10.242 ( 0.000 -2.532 -2.919) 3.864 10.314 ( 0.000 0.010 -1.887) 1.887 10.331 ( 0.000 -1.506 -2.002) 2.505 10.379 ( 0.000 2.600 0.232) 2.610 10.436 ( 0.000 -1.883 0.277) 1.903 10.916 ( 0.000 0.495 -5.843) 5.864 10.937 ( 0.000 -1.062 -5.562) 5.662 11.090 ( 0.000 2.722 -5.177) 5.849 11.148 ( 0.000 -1.920 -5.441) 5.770 11.705 ( 0.000 0.197 -1.540) 1.553 11.712 ( 0.000 -0.342 -1.321) 1.364 11.744 ( 0.000 0.312 -1.099) 1.143 11.749 ( 0.000 -0.120 -0.813) 0.822 12.220 ( 0.000 0.548 -2.237) 2.303 12.244 ( 0.000 -1.537 -2.416) 2.863 12.379 ( 0.000 2.258 -1.915) 2.961 12.420 ( 0.000 -1.210 -2.191) 2.502 ======================= Grid point 36 (17/48) ======================= q-point: ( 0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 4.308 9.307 17.155) 19.987 0.976 ( 11.600 6.660 14.594) 19.796 1.180 ( 3.198 -5.265 10.541) 12.209 1.267 ( -0.511 -8.173 9.725) 12.714 1.442 ( -1.098 1.094 10.907) 11.017 1.485 ( -3.188 -3.213 8.976) 10.053 1.685 ( -2.007 -0.775 7.238) 7.551 1.715 ( -2.190 -2.290 6.140) 6.910 1.937 ( 2.657 2.597 36.725) 36.913 1.989 ( 0.945 -1.046 34.687) 34.715 2.055 ( -5.505 2.073 16.003) 17.050 2.084 ( -4.619 1.235 23.156) 23.644 2.189 ( 0.344 4.705 22.776) 23.260 2.341 ( 1.717 -4.352 10.145) 11.172 2.405 ( -3.439 4.559 11.171) 12.547 2.521 ( 0.963 -1.933 2.862) 3.586 3.088 ( 4.421 -1.281 2.131) 5.072 3.140 ( 3.588 -5.101 2.001) 6.550 3.360 ( 1.360 0.733 18.802) 18.866 3.381 ( 0.978 -0.994 14.036) 14.105 3.514 ( 0.686 3.381 20.591) 20.878 3.580 ( -0.321 0.925 14.790) 14.822 3.619 ( 0.609 2.329 9.149) 9.461 3.679 ( -0.516 3.354 8.051) 8.737 3.757 ( -3.314 -2.306 1.143) 4.196 3.816 ( -4.535 -3.485 3.172) 6.540 4.561 ( 1.834 2.539 -8.882) 9.418 4.620 ( 2.381 -2.151 -9.432) 9.963 4.756 ( -2.010 0.708 -7.709) 7.998 4.774 ( -0.974 -0.764 -8.265) 8.357 7.378 ( -0.021 0.499 0.260) 0.563 7.394 ( -0.444 -0.461 -0.034) 0.641 7.421 ( 0.407 0.618 -0.083) 0.744 7.440 ( -0.044 -0.658 -0.469) 0.809 7.619 ( 0.344 1.002 8.874) 8.937 7.646 ( -0.338 -1.144 8.958) 9.037 7.870 ( -0.456 0.625 6.044) 6.093 7.885 ( -0.964 -0.502 6.513) 6.603 8.080 ( 1.655 1.657 -5.689) 6.152 8.122 ( 0.588 -1.700 -4.769) 5.097 8.162 ( 0.079 0.513 -4.161) 4.193 8.174 ( -0.354 -0.365 -2.920) 2.964 8.671 ( 0.618 0.926 6.158) 6.257 8.693 ( -0.068 -0.810 7.350) 7.395 9.102 ( 0.060 0.946 2.815) 2.970 9.130 ( -0.665 -1.210 1.688) 2.181 9.175 ( -0.475 1.282 -2.867) 3.176 9.201 ( -0.008 -0.510 -2.859) 2.904 9.247 ( -0.940 0.126 -4.090) 4.198 9.267 ( -0.726 -1.151 -4.209) 4.423 9.546 ( 0.045 0.509 5.730) 5.753 9.553 ( -0.308 0.092 6.098) 6.106 9.598 ( 0.426 -0.187 6.128) 6.146 9.603 ( 0.402 -0.430 6.446) 6.473 9.821 ( 0.875 0.479 0.574) 1.151 9.835 ( 0.074 -0.670 0.796) 1.043 9.868 ( -0.685 0.905 1.540) 1.913 9.893 ( -0.814 -1.193 1.988) 2.457 10.028 ( 0.362 1.869 0.704) 2.030 10.068 ( -0.517 -1.351 0.647) 1.584 10.167 ( -0.092 2.377 -1.836) 3.005 10.224 ( -1.721 -2.048 -2.481) 3.648 10.306 ( -0.319 0.504 -1.948) 2.037 10.322 ( -0.619 -0.460 -1.352) 1.556 10.406 ( 1.999 0.931 -0.401) 2.241 10.445 ( 0.704 -1.662 -0.028) 1.805 10.922 ( 0.590 0.475 -5.703) 5.753 10.940 ( 0.259 -0.832 -5.463) 5.532 11.088 ( -0.118 2.239 -5.239) 5.699 11.137 ( -1.122 -1.616 -5.434) 5.779 11.709 ( 0.367 0.292 -1.373) 1.450 11.718 ( 0.585 -0.416 -1.472) 1.638 11.740 ( -0.388 0.431 -1.064) 1.212 11.749 ( -0.107 -0.286 -1.091) 1.133 12.225 ( 0.537 0.556 -2.353) 2.477 12.246 ( 0.213 -1.241 -2.576) 2.867 12.379 ( 0.072 1.806 -1.821) 2.565 12.414 ( -0.621 -1.079 -2.105) 2.446 ======================= Grid point 37 (18/48) ======================= q-point: ( 0.40 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 8.200 2.877 14.297) 16.731 1.124 ( -7.136 -7.028 10.935) 14.828 1.238 ( 14.254 4.610 10.649) 18.380 1.356 ( 5.794 -2.956 10.254) 12.143 1.424 ( -1.202 0.844 9.270) 9.386 1.445 ( 1.114 -0.945 8.523) 8.648 1.561 ( -9.836 0.011 9.175) 13.451 1.597 ( -9.048 -1.784 6.931) 11.537 1.969 ( 1.269 3.628 29.589) 29.838 1.998 ( -1.069 2.335 29.270) 29.382 2.032 ( 2.179 -0.655 28.074) 28.166 2.056 ( 0.612 -1.998 28.009) 28.087 2.198 ( 2.071 7.594 19.274) 20.819 2.290 ( -6.011 7.799 10.670) 14.519 2.414 ( 3.921 -8.522 8.646) 12.757 2.493 ( -3.490 -7.402 4.943) 9.560 3.177 ( 3.657 0.977 3.169) 4.936 3.201 ( 1.507 -0.846 2.818) 3.306 3.391 ( 1.534 0.482 18.990) 19.057 3.401 ( 0.649 -0.317 16.924) 16.939 3.549 ( 3.405 1.402 16.108) 16.524 3.588 ( 1.446 -1.627 21.135) 21.247 3.629 ( -0.645 1.207 6.955) 7.088 3.654 ( -3.925 2.106 7.123) 8.401 3.681 ( -1.437 -0.831 -0.531) 1.743 3.721 ( -4.209 -1.161 0.870) 4.452 4.613 ( 3.261 1.899 -8.032) 8.874 4.658 ( 0.108 -1.577 -8.257) 8.407 4.718 ( -0.635 0.841 -8.924) 8.986 4.745 ( -2.002 -1.195 -9.095) 9.389 7.379 ( 0.167 0.432 0.113) 0.476 7.385 ( -0.426 0.137 -0.012) 0.447 7.430 ( 0.439 -0.039 -0.213) 0.490 7.437 ( -0.276 -0.473 -0.380) 0.667 7.628 ( 0.556 0.350 8.775) 8.799 7.638 ( -0.490 -0.452 8.819) 8.844 7.863 ( -0.143 0.219 6.078) 6.084 7.868 ( -0.657 -0.132 6.185) 6.221 8.113 ( 1.586 0.454 -5.214) 5.468 8.130 ( -0.034 -0.943 -5.216) 5.300 8.163 ( -0.043 0.314 -3.403) 3.418 8.166 ( -0.412 0.159 -2.642) 2.679 8.683 ( 0.574 0.259 6.557) 6.587 8.691 ( -0.225 -0.320 7.028) 7.039 9.102 ( -0.006 0.185 4.378) 4.382 9.110 ( -0.945 -0.468 4.079) 4.213 9.181 ( 0.990 0.882 -3.836) 4.059 9.201 ( -0.551 -0.697 -3.905) 4.005 9.232 ( 0.055 0.623 -4.330) 4.375 9.248 ( -1.131 -0.684 -4.605) 4.791 9.546 ( 0.032 0.400 6.065) 6.078 9.548 ( -0.185 0.306 6.171) 6.182 9.607 ( 0.361 -0.232 5.999) 6.014 9.609 ( 0.122 -0.365 6.156) 6.168 9.839 ( 0.457 0.110 0.834) 0.957 9.843 ( 1.298 -0.178 1.200) 1.777 9.852 ( -0.735 0.688 0.912) 1.358 9.871 ( -1.358 -0.816 1.502) 2.184 10.038 ( 0.750 0.810 0.842) 1.389 10.054 ( -0.834 -0.426 0.831) 1.252 10.170 ( 0.527 0.856 -1.927) 2.174 10.190 ( -1.529 -0.720 -2.062) 2.666 10.306 ( 0.225 0.514 -1.685) 1.776 10.312 ( -0.424 0.207 -1.334) 1.415 10.439 ( 1.268 -0.278 -0.578) 1.422 10.452 ( -0.123 -1.119 -0.419) 1.201 10.936 ( 0.680 0.314 -5.421) 5.472 10.943 ( -0.061 -0.221 -5.312) 5.317 11.091 ( 0.560 0.883 -5.382) 5.483 11.111 ( -1.386 -0.659 -5.436) 5.648 11.719 ( 0.611 0.455 -1.224) 1.441 11.731 ( -0.572 0.529 -1.164) 1.401 11.731 ( 0.713 -0.518 -1.512) 1.750 11.743 ( -0.493 -0.478 -1.401) 1.560 12.238 ( 0.683 0.356 -2.612) 2.723 12.247 ( -0.230 -0.385 -2.755) 2.792 12.384 ( 0.549 0.590 -1.738) 1.916 12.399 ( -0.881 -0.547 -1.894) 2.159 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.000 0.000 22.635) 22.635 1.131 ( 0.000 0.000 22.080) 22.080 1.482 ( 0.000 0.000 13.126) 13.126 1.507 ( 0.000 0.000 5.741) 5.741 1.662 ( 0.000 0.000 14.970) 14.970 1.854 ( 0.000 0.000 14.211) 14.211 1.863 ( 0.000 0.000 3.368) 3.368 1.877 ( 0.000 0.000 13.872) 13.872 2.244 ( 0.000 0.000 8.305) 8.305 2.336 ( 0.000 0.000 11.117) 11.117 2.421 ( 0.000 0.000 8.601) 8.601 2.485 ( 0.000 0.000 11.155) 11.155 2.702 ( 0.000 0.000 32.844) 32.844 2.765 ( 0.000 0.000 28.646) 28.646 2.779 ( 0.000 0.000 37.571) 37.571 2.961 ( 0.000 0.000 31.235) 31.235 3.187 ( 0.000 0.000 3.592) 3.592 3.316 ( 0.000 0.000 -1.884) 1.884 3.323 ( 0.000 0.000 4.354) 4.354 3.428 ( 0.000 0.000 -0.189) 0.189 3.609 ( 0.000 0.000 8.943) 8.943 3.784 ( 0.000 0.000 -2.446) 2.446 3.945 ( 0.000 0.000 24.734) 24.734 4.037 ( 0.000 0.000 9.458) 9.458 4.071 ( 0.000 0.000 23.429) 23.429 4.150 ( 0.000 0.000 25.137) 25.137 4.356 ( 0.000 0.000 -4.549) 4.549 4.423 ( 0.000 0.000 -8.954) 8.954 4.613 ( 0.000 0.000 -9.316) 9.316 4.616 ( 0.000 0.000 -9.026) 9.026 7.385 ( 0.000 0.000 0.048) 0.048 7.392 ( 0.000 0.000 -0.664) 0.664 7.406 ( 0.000 0.000 -0.763) 0.763 7.423 ( 0.000 0.000 -1.875) 1.875 7.752 ( 0.000 0.000 4.554) 4.554 7.816 ( 0.000 0.000 -0.419) 0.419 7.897 ( 0.000 0.000 -3.368) 3.368 7.942 ( 0.000 0.000 4.502) 4.502 7.947 ( 0.000 0.000 -4.048) 4.048 8.084 ( 0.000 0.000 0.263) 0.263 8.190 ( 0.000 0.000 9.611) 9.611 8.239 ( 0.000 0.000 8.626) 8.626 8.752 ( 0.000 0.000 5.390) 5.390 8.866 ( 0.000 0.000 8.161) 8.161 9.034 ( 0.000 0.000 -4.341) 4.341 9.063 ( 0.000 0.000 -3.412) 3.412 9.165 ( 0.000 0.000 -5.195) 5.195 9.169 ( 0.000 0.000 -3.439) 3.439 9.234 ( 0.000 0.000 -1.232) 1.232 9.262 ( 0.000 0.000 4.859) 4.859 9.640 ( 0.000 0.000 4.887) 4.887 9.654 ( 0.000 0.000 2.921) 2.921 9.725 ( 0.000 0.000 6.457) 6.457 9.726 ( 0.000 0.000 5.415) 5.415 9.821 ( 0.000 0.000 2.205) 2.205 9.879 ( 0.000 0.000 1.128) 1.128 9.886 ( 0.000 0.000 1.655) 1.655 9.976 ( 0.000 0.000 2.634) 2.634 10.009 ( 0.000 0.000 2.143) 2.143 10.100 ( 0.000 0.000 -1.069) 1.069 10.117 ( 0.000 0.000 2.269) 2.269 10.205 ( 0.000 0.000 -2.498) 2.498 10.315 ( 0.000 0.000 0.046) 0.046 10.318 ( 0.000 0.000 -2.426) 2.426 10.323 ( 0.000 0.000 -0.921) 0.921 10.458 ( 0.000 0.000 -0.008) 0.008 10.782 ( 0.000 0.000 -7.351) 7.351 10.834 ( 0.000 0.000 -6.500) 6.500 10.942 ( 0.000 0.000 -6.013) 6.013 11.047 ( 0.000 0.000 -7.092) 7.092 11.657 ( 0.000 0.000 -3.099) 3.099 11.680 ( 0.000 0.000 -2.597) 2.597 11.706 ( 0.000 0.000 -2.343) 2.343 11.726 ( 0.000 0.000 -2.056) 2.056 12.171 ( 0.000 0.000 -2.045) 2.045 12.209 ( 0.000 0.000 -3.481) 3.481 12.317 ( 0.000 0.000 -0.946) 0.946 12.387 ( 0.000 0.000 -2.474) 2.474 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 8.182 0.000 20.889) 22.434 1.177 ( 4.798 0.000 20.814) 21.360 1.508 ( -0.008 0.000 6.359) 6.359 1.508 ( 2.190 0.000 10.215) 10.447 1.650 ( -0.260 0.000 16.301) 16.303 1.757 ( -7.275 0.000 7.708) 10.599 1.875 ( -1.157 0.000 11.877) 11.933 1.910 ( -1.300 0.000 12.285) 12.354 2.080 ( -5.381 0.000 12.193) 13.327 2.374 ( -3.953 0.000 10.676) 11.385 2.468 ( 5.885 0.000 12.728) 14.023 2.511 ( 1.624 0.000 8.543) 8.696 2.721 ( 1.026 0.000 28.010) 28.029 2.750 ( -1.274 0.000 29.026) 29.054 2.788 ( 1.670 0.000 36.569) 36.607 2.946 ( -1.555 0.000 31.736) 31.774 3.194 ( 1.098 0.000 3.640) 3.802 3.306 ( -0.451 0.000 4.634) 4.656 3.356 ( 2.905 0.000 -0.942) 3.053 3.479 ( 4.639 0.000 -0.057) 4.640 3.612 ( -0.202 0.000 6.675) 6.678 3.758 ( -2.637 0.000 -2.237) 3.458 3.945 ( 0.029 0.000 24.658) 24.658 3.997 ( -3.320 0.000 12.532) 12.964 4.066 ( -0.422 0.000 22.897) 22.901 4.131 ( -1.853 0.000 24.578) 24.647 4.380 ( 2.448 0.000 -4.751) 5.345 4.455 ( 2.882 0.000 -9.030) 9.478 4.584 ( -2.573 0.000 -8.869) 9.234 4.607 ( -1.196 0.000 -9.173) 9.251 7.381 ( -0.275 0.000 -0.022) 0.276 7.387 ( -0.436 0.000 -0.607) 0.747 7.410 ( 0.377 0.000 -0.887) 0.964 7.424 ( 0.041 0.000 -1.782) 1.783 7.757 ( 0.549 0.000 4.597) 4.629 7.810 ( -0.566 0.000 1.102) 1.239 7.891 ( -0.583 0.000 -3.615) 3.662 7.899 ( -1.774 0.000 -1.307) 2.203 8.003 ( 3.100 0.000 0.320) 3.117 8.089 ( 0.319 0.000 0.271) 0.419 8.195 ( 0.449 0.000 9.593) 9.603 8.234 ( -0.552 0.000 8.802) 8.819 8.767 ( 1.485 0.000 5.575) 5.769 8.858 ( -0.855 0.000 7.889) 7.935 9.052 ( 1.878 0.000 -4.394) 4.779 9.072 ( 0.942 0.000 -3.514) 3.638 9.146 ( -1.223 0.000 -3.784) 3.977 9.171 ( -0.546 0.000 -4.678) 4.710 9.222 ( -1.110 0.000 -0.268) 1.142 9.248 ( -1.388 0.000 4.636) 4.840 9.643 ( 0.199 0.000 4.719) 4.723 9.651 ( -0.250 0.000 3.321) 3.330 9.727 ( 0.182 0.000 6.345) 6.348 9.731 ( 0.429 0.000 5.495) 5.512 9.831 ( 0.995 0.000 1.686) 1.958 9.872 ( -0.656 0.000 1.129) 1.306 9.876 ( -0.752 0.000 1.612) 1.779 9.959 ( -1.708 0.000 2.220) 2.801 10.025 ( 1.464 0.000 2.326) 2.748 10.105 ( 0.598 0.000 -1.182) 1.324 10.110 ( -0.776 0.000 2.434) 2.555 10.196 ( -1.293 0.000 -2.289) 2.629 10.273 ( -1.175 0.000 -1.405) 1.832 10.307 ( -0.701 0.000 0.127) 0.712 10.381 ( 2.885 0.000 -1.601) 3.299 10.460 ( 0.081 0.000 -0.364) 0.373 10.791 ( 0.894 0.000 -7.132) 7.188 10.834 ( -0.006 0.000 -6.416) 6.416 10.946 ( 0.423 0.000 -6.163) 6.178 11.033 ( -1.398 0.000 -7.005) 7.143 11.664 ( 0.689 0.000 -2.931) 3.011 11.683 ( 0.347 0.000 -2.687) 2.709 11.703 ( -0.383 0.000 -2.312) 2.344 11.722 ( -0.434 0.000 -2.262) 2.303 12.174 ( 0.325 0.000 -2.167) 2.191 12.205 ( -0.403 0.000 -3.336) 3.360 12.325 ( 0.771 0.000 -1.140) 1.377 12.382 ( -0.596 0.000 -2.364) 2.438 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 7.425 0.000 17.108) 18.649 1.335 ( 7.897 0.000 16.727) 18.497 1.505 ( 0.150 0.000 10.201) 10.203 1.533 ( 0.012 0.000 6.977) 6.977 1.616 ( -5.362 0.000 7.914) 9.559 1.647 ( -3.819 0.000 15.100) 15.575 1.774 ( -3.493 0.000 14.555) 14.968 1.822 ( -4.038 0.000 14.559) 15.109 2.148 ( 7.189 0.000 13.185) 15.017 2.279 ( -6.036 0.000 12.254) 13.660 2.532 ( 1.202 0.000 13.821) 13.873 2.533 ( 0.677 0.000 9.308) 9.332 2.723 ( -0.191 0.000 26.711) 26.712 2.728 ( -0.794 0.000 28.359) 28.370 2.846 ( 3.450 0.000 32.026) 32.211 2.905 ( -2.677 0.000 31.991) 32.103 3.234 ( 2.788 0.000 4.212) 5.051 3.284 ( -2.073 0.000 4.921) 5.340 3.445 ( 6.225 0.000 0.019) 6.225 3.554 ( -2.285 0.000 1.804) 2.912 3.596 ( 3.092 0.000 -0.642) 3.158 3.688 ( -4.602 0.000 -1.676) 4.897 3.946 ( 0.021 0.000 24.060) 24.060 3.951 ( -0.976 0.000 20.210) 20.234 4.063 ( 0.418 0.000 22.306) 22.310 4.089 ( -2.161 0.000 23.095) 23.196 4.443 ( 3.893 0.000 -6.006) 7.157 4.516 ( 3.215 0.000 -9.190) 9.736 4.520 ( -3.928 0.000 -7.724) 8.666 4.572 ( -2.461 0.000 -9.239) 9.561 7.377 ( -0.068 0.000 -0.177) 0.189 7.379 ( -0.294 0.000 -0.404) 0.500 7.418 ( 0.354 0.000 -1.219) 1.270 7.423 ( -0.179 0.000 -1.559) 1.569 7.772 ( 1.017 0.000 4.523) 4.636 7.794 ( -1.116 0.000 3.640) 3.807 7.879 ( -0.376 0.000 -3.521) 3.541 7.880 ( -0.419 0.000 -3.957) 3.979 8.057 ( 2.333 0.000 0.205) 2.342 8.087 ( -0.754 0.000 0.182) 0.775 8.206 ( 0.685 0.000 9.514) 9.539 8.220 ( -0.766 0.000 9.224) 9.255 8.801 ( 1.874 0.000 6.175) 6.453 8.834 ( -1.516 0.000 7.105) 7.265 9.095 ( 1.678 0.000 -4.099) 4.429 9.099 ( 2.488 0.000 -4.170) 4.856 9.123 ( -1.251 0.000 -3.655) 3.863 9.146 ( -2.008 0.000 -4.805) 5.207 9.204 ( -0.296 0.000 2.075) 2.096 9.217 ( -1.460 0.000 3.862) 4.129 9.645 ( 0.036 0.000 4.369) 4.369 9.647 ( -0.161 0.000 3.905) 3.908 9.732 ( 0.360 0.000 6.060) 6.070 9.736 ( 0.018 0.000 5.789) 5.789 9.852 ( 0.588 0.000 1.114) 1.259 9.859 ( -0.533 0.000 1.205) 1.318 9.875 ( 1.318 0.000 1.495) 1.992 9.917 ( -2.487 0.000 1.510) 2.909 10.058 ( 1.757 0.000 2.631) 3.164 10.088 ( -1.406 0.000 2.717) 3.059 10.124 ( 1.365 0.000 -1.555) 2.069 10.158 ( -2.148 0.000 -2.017) 2.947 10.274 ( 0.777 0.000 -0.616) 0.991 10.291 ( -0.926 0.000 -0.013) 0.926 10.428 ( 1.916 0.000 -1.435) 2.394 10.454 ( -0.831 0.000 -0.999) 1.299 10.812 ( 1.151 0.000 -6.664) 6.763 10.829 ( -0.572 0.000 -6.362) 6.387 10.963 ( 1.457 0.000 -6.496) 6.657 10.998 ( -2.046 0.000 -6.787) 7.088 11.679 ( 0.807 0.000 -2.466) 2.594 11.693 ( -0.607 0.000 -2.280) 2.359 11.694 ( 0.750 0.000 -2.904) 2.999 11.710 ( -0.817 0.000 -2.695) 2.816 12.183 ( 0.573 0.000 -2.509) 2.574 12.195 ( -0.620 0.000 -2.960) 3.024 12.344 ( 1.146 0.000 -1.588) 1.959 12.366 ( -1.039 0.000 -2.048) 2.296 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 8.839 19.577) 21.480 1.210 ( 0.000 5.801 20.811) 21.604 1.414 ( 0.000 -5.169 15.287) 16.137 1.453 ( 0.000 -5.476 8.853) 10.409 1.634 ( 0.000 -0.135 9.543) 9.544 1.706 ( 0.000 -6.845 11.558) 13.433 1.871 ( 0.000 -0.043 9.658) 9.658 1.874 ( 0.000 -0.739 12.824) 12.845 2.328 ( 0.000 3.038 10.660) 11.084 2.350 ( 0.000 0.442 10.561) 10.570 2.485 ( 0.000 5.289 9.453) 10.832 2.537 ( 0.000 2.781 8.191) 8.650 2.696 ( 0.000 -2.231 31.772) 31.851 2.704 ( 0.000 -0.465 29.580) 29.583 2.839 ( 0.000 2.310 33.344) 33.424 2.911 ( 0.000 -4.170 30.985) 31.265 3.096 ( 0.000 -1.509 5.165) 5.381 3.166 ( 0.000 -6.895 5.617) 8.893 3.463 ( 0.000 7.028 0.795) 7.073 3.554 ( 0.000 1.734 1.247) 2.136 3.615 ( 0.000 3.207 4.584) 5.594 3.732 ( 0.000 -4.255 -1.080) 4.389 3.947 ( 0.000 0.680 22.441) 22.452 3.992 ( 0.000 -2.880 15.210) 15.480 4.101 ( 0.000 2.056 23.078) 23.169 4.141 ( 0.000 -1.068 23.398) 23.423 4.375 ( 0.000 1.483 -5.998) 6.178 4.409 ( 0.000 -1.175 -8.147) 8.231 4.613 ( 0.000 -0.005 -9.244) 9.244 4.614 ( 0.000 -0.102 -9.087) 9.087 7.381 ( 0.000 0.221 -0.307) 0.378 7.395 ( 0.000 -0.790 -0.633) 1.012 7.409 ( 0.000 0.768 -0.826) 1.128 7.421 ( 0.000 -0.270 -1.509) 1.533 7.770 ( 0.000 1.521 4.627) 4.870 7.813 ( 0.000 -1.461 4.755) 4.975 7.867 ( 0.000 0.670 -5.951) 5.989 7.914 ( 0.000 -2.361 -4.563) 5.137 8.009 ( 0.000 3.446 1.973) 3.971 8.071 ( 0.000 -1.570 0.538) 1.660 8.201 ( 0.000 0.953 9.586) 9.633 8.227 ( 0.000 -1.014 8.883) 8.940 8.779 ( 0.000 2.157 5.752) 6.143 8.836 ( 0.000 -2.303 7.063) 7.429 9.060 ( 0.000 1.909 -4.140) 4.559 9.077 ( 0.000 0.848 -3.669) 3.766 9.144 ( 0.000 -1.385 -4.891) 5.084 9.144 ( 0.000 -1.606 -4.303) 4.593 9.242 ( 0.000 0.630 1.073) 1.244 9.257 ( 0.000 -0.495 3.847) 3.879 9.650 ( 0.000 0.683 4.657) 4.707 9.659 ( 0.000 0.132 3.439) 3.441 9.717 ( 0.000 -0.402 6.153) 6.166 9.719 ( 0.000 -0.456 5.381) 5.401 9.831 ( 0.000 0.785 2.035) 2.181 9.854 ( 0.000 -1.162 1.556) 1.942 9.911 ( 0.000 1.262 1.823) 2.218 9.944 ( 0.000 -1.611 2.254) 2.771 10.051 ( 0.000 2.299 2.185) 3.172 10.093 ( 0.000 -1.044 1.287) 1.657 10.139 ( 0.000 1.956 -0.422) 2.001 10.187 ( 0.000 -1.619 -2.090) 2.644 10.282 ( 0.000 -0.714 -1.328) 1.508 10.292 ( 0.000 -1.442 -2.019) 2.481 10.381 ( 0.000 2.868 -0.007) 2.868 10.439 ( 0.000 -1.803 0.044) 1.803 10.789 ( 0.000 0.812 -7.083) 7.129 10.817 ( 0.000 -1.283 -6.651) 6.773 10.977 ( 0.000 2.375 -6.364) 6.792 11.027 ( 0.000 -1.671 -6.877) 7.077 11.662 ( 0.000 0.431 -2.949) 2.980 11.674 ( 0.000 -0.456 -2.670) 2.709 11.712 ( 0.000 0.411 -2.324) 2.360 11.722 ( 0.000 -0.340 -2.153) 2.180 12.175 ( 0.000 0.429 -2.175) 2.217 12.192 ( 0.000 -0.989 -2.737) 2.910 12.342 ( 0.000 1.644 -1.721) 2.380 12.375 ( 0.000 -1.041 -2.328) 2.550 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 2.812 6.394 20.095) 21.274 1.302 ( 7.681 6.690 17.868) 20.567 1.421 ( -0.192 -6.607 12.974) 14.561 1.474 ( 2.652 -3.995 10.531) 11.572 1.616 ( -1.248 -0.562 9.820) 9.915 1.660 ( -3.653 -4.500 11.527) 12.903 1.867 ( -1.384 0.304 11.163) 11.253 1.886 ( -0.650 -1.388 12.650) 12.743 2.241 ( -4.292 7.860 10.926) 14.127 2.359 ( -0.687 -2.897 10.269) 10.692 2.461 ( -1.243 3.490 10.250) 10.899 2.547 ( -0.524 -0.523 8.976) 9.007 2.689 ( -0.159 -1.457 30.511) 30.546 2.708 ( -0.011 -2.005 31.145) 31.209 2.855 ( 1.354 3.438 32.334) 32.545 2.921 ( -0.179 -2.147 32.285) 32.357 3.141 ( 4.678 -1.085 4.154) 6.349 3.196 ( 3.167 -5.275 4.502) 7.623 3.459 ( -0.335 6.007 0.302) 6.023 3.569 ( 0.482 -1.924 2.022) 2.833 3.607 ( -0.163 4.938 2.087) 5.363 3.717 ( -1.443 -3.412 -0.725) 3.775 3.952 ( 0.501 0.720 22.817) 22.833 3.979 ( -1.079 -1.312 16.796) 16.882 4.085 ( -1.523 1.393 22.741) 22.834 4.117 ( -2.258 -1.144 23.511) 23.647 4.399 ( 2.347 1.477 -6.052) 6.657 4.436 ( 2.514 -1.467 -8.178) 8.680 4.590 ( -2.121 0.437 -8.964) 9.222 4.601 ( -1.468 -0.466 -9.104) 9.233 7.379 ( -0.163 0.192 -0.385) 0.460 7.389 ( -0.480 -0.402 -0.646) 0.900 7.413 ( 0.320 0.409 -0.889) 1.029 7.422 ( 0.073 -0.243 -1.407) 1.430 7.771 ( 0.136 1.172 4.475) 4.628 7.804 ( -0.749 -1.244 4.540) 4.766 7.870 ( 0.301 0.924 -5.448) 5.534 7.909 ( -0.517 -1.392 -3.907) 4.180 8.021 ( 1.134 2.073 1.300) 2.697 8.072 ( -0.004 -1.701 0.553) 1.789 8.206 ( 0.527 0.947 9.439) 9.501 8.227 ( 0.032 -0.638 8.915) 8.938 8.788 ( 0.901 1.688 5.919) 6.221 8.834 ( -0.261 -1.842 7.031) 7.273 9.073 ( 1.281 1.450 -4.144) 4.573 9.085 ( 0.752 0.766 -3.774) 3.924 9.133 ( -0.660 -0.764 -4.083) 4.206 9.147 ( -0.271 -1.639 -4.733) 5.016 9.229 ( -1.161 0.589 1.487) 1.976 9.243 ( -1.329 -0.452 3.726) 3.982 9.652 ( 0.160 0.597 4.558) 4.600 9.657 ( -0.091 0.270 3.688) 3.699 9.719 ( 0.237 -0.342 6.092) 6.106 9.723 ( 0.320 -0.544 5.463) 5.499 9.838 ( 0.708 0.558 1.662) 1.891 9.854 ( 0.027 -0.806 1.451) 1.660 9.899 ( -1.084 1.254 1.634) 2.328 9.933 ( -1.212 -1.592 1.979) 2.814 10.056 ( 0.540 1.914 2.225) 2.984 10.093 ( -0.058 -1.018 1.752) 2.027 10.134 ( -0.385 1.667 -0.705) 1.850 10.175 ( -1.242 -1.588 -1.900) 2.770 10.273 ( -0.040 0.508 -1.356) 1.449 10.299 ( 0.075 -1.247 -0.964) 1.578 10.396 ( 1.360 1.725 -0.615) 2.281 10.442 ( 0.164 -1.643 -0.315) 1.681 10.798 ( 0.888 0.739 -6.909) 7.005 10.821 ( 0.441 -1.022 -6.558) 6.652 10.973 ( -0.258 1.973 -6.430) 6.731 11.016 ( -1.090 -1.426 -6.836) 7.068 11.669 ( 0.606 0.360 -2.847) 2.932 11.678 ( 0.443 -0.379 -2.709) 2.771 11.708 ( -0.413 0.402 -2.336) 2.406 11.718 ( -0.430 -0.344 -2.294) 2.359 12.178 ( 0.293 0.396 -2.314) 2.366 12.193 ( 0.008 -0.778 -2.821) 2.927 12.344 ( 0.184 1.298 -1.678) 2.129 12.371 ( -0.422 -0.892 -2.210) 2.420 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 5.142 2.092 18.310) 19.133 1.383 ( -3.421 -2.893 14.815) 15.477 1.473 ( 7.694 1.650 12.340) 14.635 1.522 ( 0.932 -1.132 6.874) 7.028 1.598 ( 0.581 0.648 9.323) 9.364 1.635 ( 1.319 -1.532 13.765) 13.913 1.792 ( -6.228 0.390 14.291) 15.594 1.803 ( -5.387 -0.968 15.398) 16.342 2.245 ( 3.936 6.680 11.507) 13.875 2.327 ( -3.281 2.398 11.222) 11.935 2.458 ( 1.577 -3.191 8.606) 9.314 2.509 ( -2.942 -3.859 8.741) 9.997 2.696 ( 0.872 -0.556 30.648) 30.666 2.709 ( -0.171 -1.182 31.003) 31.026 2.872 ( 0.720 1.386 32.182) 32.220 2.897 ( -1.778 -0.733 32.586) 32.643 3.240 ( 4.296 0.622 4.329) 6.131 3.264 ( 2.344 -1.365 4.869) 5.573 3.462 ( 1.530 2.121 -1.345) 2.941 3.527 ( -4.020 -2.733 0.039) 4.861 3.638 ( 2.500 2.890 0.263) 3.831 3.683 ( -2.083 -0.817 0.011) 2.237 3.962 ( 0.311 0.987 23.119) 23.142 3.965 ( -0.135 0.780 21.277) 21.291 4.057 ( -0.764 -0.188 22.233) 22.247 4.071 ( -2.024 -1.201 22.937) 23.057 4.457 ( 3.422 1.150 -6.700) 7.611 4.489 ( 2.140 -1.446 -7.950) 8.359 4.540 ( -2.354 0.918 -8.635) 8.997 4.561 ( -2.554 -0.818 -9.032) 9.421 7.377 ( 0.016 0.092 -0.511) 0.519 7.380 ( -0.338 -0.095 -0.606) 0.701 7.419 ( 0.246 0.112 -1.049) 1.083 7.422 ( -0.089 -0.117 -1.234) 1.243 7.777 ( 0.489 0.414 4.249) 4.297 7.789 ( -0.769 -0.486 4.239) 4.335 7.879 ( 0.682 0.809 -4.279) 4.407 7.895 ( -0.892 0.031 -3.542) 3.652 8.047 ( 1.350 -0.113 0.536) 1.457 8.066 ( -0.656 -1.423 0.454) 1.631 8.218 ( 0.576 0.709 9.199) 9.245 8.226 ( -0.249 0.108 9.026) 9.030 8.809 ( 1.060 0.597 6.347) 6.462 8.825 ( -0.641 -0.701 6.810) 6.876 9.103 ( 1.141 0.514 -4.148) 4.332 9.104 ( 1.704 0.319 -4.087) 4.440 9.121 ( -0.690 -0.057 -3.856) 3.918 9.133 ( -1.160 -0.887 -4.582) 4.809 9.208 ( -0.624 0.296 2.596) 2.686 9.215 ( -1.231 -0.214 3.441) 3.661 9.655 ( 0.100 0.581 4.351) 4.390 9.656 ( -0.054 0.511 4.157) 4.189 9.725 ( 0.263 -0.420 5.864) 5.884 9.727 ( 0.040 -0.586 5.657) 5.688 9.854 ( 0.704 0.213 1.167) 1.380 9.859 ( 0.567 -0.122 1.037) 1.188 9.880 ( -0.398 0.602 1.589) 1.745 9.902 ( -1.837 -1.070 1.483) 2.592 10.072 ( 1.020 0.983 2.677) 3.029 10.088 ( -0.533 -0.242 2.858) 2.917 10.130 ( 0.225 0.534 -1.702) 1.798 10.147 ( -1.383 -0.785 -1.887) 2.468 10.282 ( 0.714 0.643 -0.678) 1.176 10.294 ( -0.502 -0.126 -0.393) 0.650 10.422 ( 1.218 0.056 -1.112) 1.650 10.439 ( -0.511 -1.072 -0.911) 1.497 10.817 ( 0.976 0.453 -6.556) 6.643 10.828 ( -0.004 -0.279 -6.411) 6.417 10.973 ( 0.401 0.766 -6.611) 6.667 10.991 ( -1.345 -0.629 -6.751) 6.912 11.683 ( 0.799 0.271 -2.564) 2.700 11.690 ( 0.739 -0.260 -2.787) 2.895 11.698 ( -0.639 0.323 -2.384) 2.489 11.706 ( -0.774 -0.308 -2.589) 2.720 12.185 ( 0.383 0.201 -2.632) 2.668 12.191 ( -0.199 -0.262 -2.860) 2.879 12.350 ( 0.466 0.449 -1.701) 1.820 12.361 ( -0.610 -0.396 -1.932) 2.064 ======================= Grid point 60 (25/48) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 0.000 19.837) 19.837 1.540 ( 0.000 0.000 19.333) 19.333 1.630 ( 0.000 0.000 6.867) 6.867 1.663 ( 0.000 0.000 7.743) 7.743 1.967 ( 0.000 0.000 7.390) 7.390 2.069 ( 0.000 0.000 24.102) 24.102 2.175 ( 0.000 0.000 18.010) 18.010 2.185 ( 0.000 0.000 17.222) 17.222 2.394 ( 0.000 0.000 7.947) 7.947 2.575 ( 0.000 0.000 13.284) 13.284 2.598 ( 0.000 0.000 9.840) 9.840 2.717 ( 0.000 0.000 12.534) 12.534 3.115 ( 0.000 0.000 4.294) 4.294 3.143 ( 0.000 0.000 9.054) 9.054 3.245 ( 0.000 0.000 4.155) 4.155 3.319 ( 0.000 0.000 10.023) 10.023 3.425 ( 0.000 0.000 -0.580) 0.580 3.475 ( 0.000 0.000 21.306) 21.306 3.520 ( 0.000 0.000 20.888) 20.888 3.562 ( 0.000 0.000 26.497) 26.497 3.736 ( 0.000 0.000 -1.974) 1.974 3.750 ( 0.000 0.000 3.699) 3.699 4.146 ( 0.000 0.000 7.511) 7.511 4.257 ( 0.000 0.000 -0.899) 0.899 4.364 ( 0.000 0.000 10.687) 10.687 4.430 ( 0.000 0.000 -8.703) 8.703 4.478 ( 0.000 0.000 2.716) 2.716 4.487 ( 0.000 0.000 15.025) 15.025 4.539 ( 0.000 0.000 19.719) 19.719 4.600 ( 0.000 0.000 20.358) 20.358 7.367 ( 0.000 0.000 -1.998) 1.998 7.374 ( 0.000 0.000 -3.209) 3.209 7.374 ( 0.000 0.000 -1.172) 1.172 7.382 ( 0.000 0.000 -1.696) 1.696 7.711 ( 0.000 0.000 -6.202) 6.202 7.737 ( 0.000 0.000 -4.248) 4.248 7.797 ( 0.000 0.000 -5.766) 5.766 7.849 ( 0.000 0.000 -5.052) 5.052 8.143 ( 0.000 0.000 11.954) 11.954 8.202 ( 0.000 0.000 10.030) 10.030 8.410 ( 0.000 0.000 11.828) 11.828 8.455 ( 0.000 0.000 12.280) 12.280 8.856 ( 0.000 0.000 5.356) 5.356 8.948 ( 0.000 0.000 -4.234) 4.234 8.989 ( 0.000 0.000 -1.288) 1.288 9.031 ( 0.000 0.000 5.956) 5.956 9.066 ( 0.000 0.000 -4.899) 4.899 9.078 ( 0.000 0.000 -5.119) 5.119 9.241 ( 0.000 0.000 1.431) 1.431 9.363 ( 0.000 0.000 5.369) 5.369 9.650 ( 0.000 0.000 -2.585) 2.585 9.701 ( 0.000 0.000 0.868) 0.868 9.796 ( 0.000 0.000 1.431) 1.431 9.841 ( 0.000 0.000 5.130) 5.130 9.899 ( 0.000 0.000 5.093) 5.093 9.916 ( 0.000 0.000 3.060) 3.060 9.920 ( 0.000 0.000 1.868) 1.868 9.999 ( 0.000 0.000 -0.654) 0.654 10.076 ( 0.000 0.000 4.644) 4.644 10.099 ( 0.000 0.000 1.141) 1.141 10.191 ( 0.000 0.000 5.335) 5.335 10.209 ( 0.000 0.000 3.432) 3.432 10.270 ( 0.000 0.000 -2.326) 2.326 10.297 ( 0.000 0.000 -1.679) 1.679 10.339 ( 0.000 0.000 2.680) 2.680 10.456 ( 0.000 0.000 -0.062) 0.062 10.636 ( 0.000 0.000 -7.466) 7.466 10.706 ( 0.000 0.000 -6.474) 6.474 10.825 ( 0.000 0.000 -5.841) 5.841 10.902 ( 0.000 0.000 -7.586) 7.586 11.580 ( 0.000 0.000 -4.856) 4.856 11.613 ( 0.000 0.000 -4.327) 4.327 11.644 ( 0.000 0.000 -4.132) 4.132 11.667 ( 0.000 0.000 -4.040) 4.040 12.138 ( 0.000 0.000 -1.274) 1.274 12.144 ( 0.000 0.000 -3.169) 3.169 12.303 ( 0.000 0.000 -0.446) 0.446 12.341 ( 0.000 0.000 -2.270) 2.270 ======================= Grid point 61 (26/48) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 4.770 0.000 17.696) 18.327 1.566 ( 2.542 0.000 18.346) 18.521 1.644 ( 1.845 0.000 8.124) 8.331 1.665 ( 0.235 0.000 7.590) 7.594 1.916 ( -4.673 0.000 9.485) 10.574 2.054 ( -1.270 0.000 22.586) 22.622 2.179 ( -4.142 0.000 14.893) 15.458 2.182 ( 0.075 0.000 18.137) 18.137 2.341 ( 0.945 0.000 14.717) 14.747 2.578 ( -1.703 0.000 10.428) 10.566 2.659 ( 4.974 0.000 9.894) 11.074 2.710 ( -0.886 0.000 11.794) 11.827 3.103 ( -0.740 0.000 5.166) 5.219 3.143 ( -0.116 0.000 9.895) 9.896 3.244 ( 0.227 0.000 3.836) 3.843 3.298 ( -1.624 0.000 9.801) 9.935 3.431 ( 0.734 0.000 3.858) 3.927 3.514 ( 3.449 0.000 19.684) 19.984 3.556 ( -0.748 0.000 22.928) 22.940 3.564 ( 3.930 0.000 16.670) 17.127 3.724 ( -1.069 0.000 1.117) 1.546 3.734 ( -1.745 0.000 5.619) 5.883 4.156 ( 1.157 0.000 6.903) 7.000 4.259 ( 0.341 0.000 -1.654) 1.688 4.340 ( -2.236 0.000 6.826) 7.183 4.393 ( -3.693 0.000 -6.448) 7.430 4.482 ( 0.525 0.000 7.248) 7.267 4.497 ( 0.708 0.000 15.277) 15.294 4.542 ( 0.469 0.000 18.641) 18.647 4.602 ( -0.092 0.000 18.088) 18.088 7.363 ( -0.255 0.000 -2.005) 2.022 7.370 ( -0.370 0.000 -1.215) 1.270 7.378 ( 0.257 0.000 -2.946) 2.957 7.384 ( 0.077 0.000 -1.850) 1.852 7.718 ( 0.664 0.000 -6.085) 6.122 7.746 ( 0.822 0.000 -4.048) 4.131 7.787 ( -0.834 0.000 -5.844) 5.903 7.838 ( -1.122 0.000 -4.717) 4.849 8.154 ( 1.085 0.000 11.289) 11.341 8.204 ( 0.106 0.000 9.854) 9.854 8.415 ( 0.508 0.000 11.906) 11.916 8.451 ( -0.454 0.000 12.234) 12.243 8.875 ( 1.854 0.000 5.518) 5.821 8.963 ( 1.473 0.000 -4.410) 4.650 8.997 ( 0.441 0.000 1.233) 1.310 9.018 ( -0.956 0.000 3.090) 3.235 9.061 ( -0.493 0.000 -4.451) 4.478 9.069 ( -0.988 0.000 -5.315) 5.406 9.245 ( 0.520 0.000 2.123) 2.186 9.345 ( -1.738 0.000 5.238) 5.519 9.655 ( 0.514 0.000 -2.300) 2.357 9.697 ( -0.431 0.000 0.452) 0.625 9.803 ( 0.781 0.000 1.537) 1.724 9.838 ( -0.240 0.000 4.781) 4.787 9.895 ( -0.303 0.000 3.769) 3.781 9.913 ( -0.285 0.000 3.366) 3.378 9.914 ( -0.372 0.000 2.996) 3.019 9.977 ( -2.053 0.000 -0.519) 2.117 10.085 ( 0.729 0.000 2.818) 2.911 10.112 ( 1.274 0.000 2.895) 3.163 10.183 ( -1.486 0.000 2.715) 3.095 10.189 ( -1.554 0.000 3.723) 4.034 10.257 ( 0.808 0.000 0.658) 1.041 10.332 ( -0.664 0.000 2.688) 2.769 10.345 ( 2.824 0.000 -2.149) 3.549 10.451 ( -0.627 0.000 -0.486) 0.794 10.650 ( 1.357 0.000 -7.176) 7.304 10.708 ( 0.105 0.000 -6.435) 6.436 10.825 ( 0.126 0.000 -5.975) 5.976 10.891 ( -1.147 0.000 -7.412) 7.500 11.589 ( 0.930 0.000 -4.783) 4.872 11.616 ( 0.259 0.000 -4.333) 4.341 11.640 ( -0.365 0.000 -4.139) 4.155 11.660 ( -0.725 0.000 -4.155) 4.218 12.139 ( 0.027 0.000 -1.446) 1.446 12.143 ( -0.073 0.000 -2.981) 2.982 12.307 ( 0.394 0.000 -0.641) 0.752 12.338 ( -0.327 0.000 -2.113) 2.138 ======================= Grid point 62 (27/48) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 1.517 0.000 10.188) 10.300 1.615 ( 1.343 0.000 12.708) 12.779 1.687 ( 3.039 0.000 10.328) 10.765 1.727 ( 4.291 0.000 11.875) 12.626 1.829 ( -1.393 0.000 15.002) 15.066 1.958 ( -9.153 0.000 16.366) 18.752 2.122 ( 0.957 0.000 20.465) 20.487 2.161 ( -2.098 0.000 19.473) 19.586 2.430 ( 6.031 0.000 15.564) 16.692 2.530 ( -3.835 0.000 13.270) 13.813 2.698 ( 0.229 0.000 9.324) 9.327 2.708 ( 0.195 0.000 8.508) 8.511 3.106 ( 1.086 0.000 7.671) 7.748 3.131 ( -1.177 0.000 10.166) 10.234 3.257 ( 0.796 0.000 3.959) 4.038 3.272 ( -0.972 0.000 6.869) 6.938 3.460 ( 2.513 0.000 9.098) 9.439 3.517 ( -2.838 0.000 15.949) 16.200 3.596 ( 4.368 0.000 14.779) 15.411 3.639 ( 2.925 0.000 12.345) 12.687 3.683 ( -3.025 0.000 11.393) 11.788 3.698 ( -1.787 0.000 8.956) 9.132 4.199 ( 3.493 0.000 4.219) 5.477 4.276 ( 1.474 0.000 -2.616) 3.003 4.280 ( -4.254 0.000 2.677) 5.026 4.318 ( -3.157 0.000 -3.215) 4.506 4.493 ( 0.598 0.000 12.577) 12.591 4.502 ( -0.216 0.000 15.583) 15.585 4.563 ( 1.523 0.000 16.289) 16.360 4.590 ( -1.139 0.000 16.196) 16.236 7.360 ( 0.008 0.000 -1.661) 1.661 7.363 ( -0.284 0.000 -1.356) 1.385 7.382 ( 0.164 0.000 -2.657) 2.662 7.384 ( -0.067 0.000 -2.244) 2.245 7.735 ( 1.051 0.000 -5.723) 5.818 7.754 ( -0.639 0.000 -4.741) 4.784 7.782 ( 0.953 0.000 -5.059) 5.148 7.810 ( -1.623 0.000 -4.375) 4.666 8.179 ( 1.368 0.000 10.182) 10.274 8.200 ( -0.667 0.000 9.700) 9.723 8.427 ( 0.684 0.000 12.050) 12.069 8.440 ( -0.646 0.000 12.155) 12.172 8.920 ( 2.671 0.000 6.039) 6.603 8.971 ( -2.409 0.000 6.907) 7.315 8.999 ( 2.126 0.000 -4.998) 5.431 9.028 ( 1.272 0.000 -3.386) 3.617 9.040 ( -1.902 0.000 -5.130) 5.471 9.050 ( -0.858 0.000 -4.012) 4.103 9.264 ( 1.543 0.000 3.606) 3.922 9.303 ( -2.368 0.000 4.739) 5.298 9.668 ( 0.762 0.000 -1.502) 1.684 9.684 ( -0.855 0.000 -0.488) 0.984 9.822 ( 0.948 0.000 2.435) 2.613 9.833 ( -0.290 0.000 3.897) 3.908 9.896 ( 0.809 0.000 1.348) 1.573 9.909 ( -0.098 0.000 3.861) 3.862 9.909 ( -0.133 0.000 4.217) 4.219 9.931 ( -2.464 0.000 0.018) 2.464 10.103 ( 1.288 0.000 0.933) 1.590 10.137 ( -2.244 0.000 0.196) 2.253 10.142 ( 1.672 0.000 4.693) 4.982 10.170 ( -1.205 0.000 5.408) 5.541 10.285 ( 1.669 0.000 2.100) 2.682 10.314 ( -1.270 0.000 2.555) 2.853 10.393 ( 2.242 0.000 -2.057) 3.043 10.430 ( -1.563 0.000 -1.377) 2.083 10.681 ( 1.634 0.000 -6.632) 6.830 10.704 ( -0.664 0.000 -6.376) 6.411 10.835 ( 1.012 0.000 -6.413) 6.492 10.863 ( -1.656 0.000 -6.969) 7.163 11.612 ( 1.344 0.000 -4.520) 4.716 11.623 ( 0.523 0.000 -4.387) 4.418 11.631 ( -0.590 0.000 -4.141) 4.183 11.641 ( -1.217 0.000 -4.451) 4.614 12.140 ( 0.066 0.000 -1.907) 1.909 12.141 ( -0.095 0.000 -2.494) 2.496 12.317 ( 0.604 0.000 -1.126) 1.278 12.329 ( -0.562 0.000 -1.687) 1.778 ======================= Grid point 65 (28/48) ======================= q-point: ( 0.00 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 4.153 15.560) 16.105 1.592 ( 0.000 3.870 17.032) 17.466 1.618 ( 0.000 -1.207 8.812) 8.894 1.661 ( 0.000 -0.774 10.946) 10.973 1.877 ( 0.000 -2.484 14.127) 14.344 1.977 ( 0.000 -9.744 15.513) 18.319 2.140 ( 0.000 2.633 18.456) 18.643 2.174 ( 0.000 -0.775 17.727) 17.743 2.559 ( 0.000 4.387 13.026) 13.745 2.578 ( 0.000 0.219 12.549) 12.551 2.633 ( 0.000 5.408 7.929) 9.598 2.728 ( 0.000 -0.199 11.455) 11.457 3.039 ( 0.000 -3.820 4.616) 5.992 3.050 ( 0.000 -4.994 6.476) 8.178 3.282 ( 0.000 2.072 7.979) 8.244 3.326 ( 0.000 -1.211 7.271) 7.371 3.424 ( 0.000 1.500 17.105) 17.171 3.465 ( 0.000 -1.251 22.831) 22.865 3.572 ( 0.000 3.742 12.068) 12.635 3.609 ( 0.000 1.894 13.091) 13.227 3.720 ( 0.000 -1.811 4.868) 5.194 3.721 ( 0.000 -1.137 1.585) 1.951 4.169 ( 0.000 1.836 6.557) 6.809 4.221 ( 0.000 -2.396 3.366) 4.132 4.394 ( 0.000 1.887 4.270) 4.669 4.426 ( 0.000 -0.571 -6.600) 6.625 4.471 ( 0.000 -0.348 5.443) 5.454 4.475 ( 0.000 -0.737 13.626) 13.645 4.557 ( 0.000 1.297 19.569) 19.612 4.587 ( 0.000 -1.067 20.087) 20.115 7.361 ( 0.000 -0.053 -1.860) 1.861 7.367 ( 0.000 -0.463 -2.456) 2.499 7.383 ( 0.000 0.299 -1.746) 1.772 7.385 ( 0.000 0.133 -2.016) 2.021 7.739 ( 0.000 1.920 -6.218) 6.508 7.747 ( 0.000 0.715 -4.787) 4.840 7.785 ( 0.000 -0.573 -4.771) 4.805 7.816 ( 0.000 -2.439 -4.899) 5.472 8.164 ( 0.000 1.463 11.162) 11.257 8.193 ( 0.000 -0.855 10.215) 10.250 8.422 ( 0.000 0.954 12.041) 12.079 8.445 ( 0.000 -0.836 12.244) 12.272 8.887 ( 0.000 2.603 5.415) 6.008 8.965 ( 0.000 -3.408 5.839) 6.761 8.975 ( 0.000 2.162 -4.290) 4.804 9.009 ( 0.000 0.169 -2.974) 2.979 9.048 ( 0.000 -1.970 -5.141) 5.505 9.049 ( 0.000 -1.213 -4.665) 4.820 9.287 ( 0.000 2.920 3.306) 4.411 9.344 ( 0.000 -1.678 4.881) 5.161 9.666 ( 0.000 1.174 -2.117) 2.421 9.692 ( 0.000 -0.837 -0.548) 1.000 9.801 ( 0.000 0.673 2.994) 3.069 9.826 ( 0.000 -1.138 4.695) 4.831 9.903 ( 0.000 0.328 4.805) 4.816 9.910 ( 0.000 -0.239 3.911) 3.918 9.940 ( 0.000 1.257 1.205) 1.741 9.973 ( 0.000 -1.572 0.372) 1.615 10.100 ( 0.000 1.202 2.869) 3.111 10.107 ( 0.000 0.454 1.070) 1.163 10.192 ( 0.000 0.078 5.210) 5.211 10.200 ( 0.000 -0.638 3.863) 3.916 10.256 ( 0.000 -0.563 -1.348) 1.461 10.265 ( 0.000 -1.344 -0.448) 1.416 10.385 ( 0.000 2.642 0.807) 2.762 10.439 ( 0.000 -1.687 0.082) 1.689 10.649 ( 0.000 1.265 -7.086) 7.198 10.686 ( 0.000 -1.551 -6.610) 6.789 10.850 ( 0.000 1.773 -6.408) 6.648 10.888 ( 0.000 -1.224 -7.238) 7.341 11.588 ( 0.000 0.657 -4.715) 4.760 11.605 ( 0.000 -0.646 -4.441) 4.487 11.650 ( 0.000 0.466 -4.133) 4.159 11.662 ( 0.000 -0.439 -4.077) 4.100 12.138 ( 0.000 0.020 -1.618) 1.618 12.141 ( 0.000 -0.177 -2.530) 2.536 12.315 ( 0.000 0.821 -1.074) 1.352 12.333 ( 0.000 -0.635 -1.949) 2.050 ======================= Grid point 66 (29/48) ======================= q-point: ( 0.20 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 2.488 2.885 15.446) 15.909 1.611 ( 1.283 2.052 12.325) 12.560 1.635 ( 1.580 -0.090 9.922) 10.047 1.676 ( 1.813 -0.326 12.186) 12.325 1.856 ( -1.752 -1.102 14.507) 14.654 1.957 ( -1.389 -7.593 16.901) 18.580 2.149 ( 0.252 1.958 18.115) 18.222 2.190 ( 0.312 -1.267 18.058) 18.105 2.483 ( -3.247 6.738 13.582) 15.505 2.567 ( -1.324 -1.338 11.152) 11.310 2.661 ( 0.404 1.562 10.679) 10.800 2.714 ( -1.355 -1.075 10.395) 10.538 3.061 ( 2.240 -1.595 6.093) 6.685 3.086 ( 2.672 -3.262 6.830) 8.027 3.271 ( -0.795 1.956 6.844) 7.162 3.317 ( -0.937 -1.216 7.090) 7.255 3.417 ( 0.152 2.204 13.604) 13.782 3.485 ( 1.894 -2.402 20.768) 20.992 3.586 ( -0.499 2.004 18.031) 18.149 3.620 ( 1.808 0.942 8.526) 8.766 3.693 ( -1.366 0.495 6.726) 6.881 3.737 ( 0.507 -1.235 4.438) 4.635 4.178 ( 1.060 1.772 5.480) 5.856 4.227 ( 0.716 -2.181 2.069) 3.090 4.363 ( -2.940 1.374 1.469) 3.562 4.387 ( -3.633 -0.612 -4.650) 5.933 4.479 ( 0.958 0.181 10.944) 10.987 4.492 ( 1.329 -0.668 12.916) 13.002 4.557 ( -0.082 1.242 18.313) 18.355 4.588 ( -0.156 -1.144 18.030) 18.067 7.358 ( -0.194 -0.029 -1.822) 1.832 7.364 ( -0.280 -0.489 -2.011) 2.088 7.383 ( 0.098 0.418 -2.146) 2.189 7.388 ( 0.122 0.038 -2.042) 2.046 7.740 ( 0.214 1.434 -5.516) 5.704 7.757 ( 0.897 0.664 -5.269) 5.386 7.777 ( -0.725 -0.245 -4.637) 4.700 7.813 ( -0.387 -1.972 -5.076) 5.459 8.166 ( 0.309 1.035 10.883) 10.937 8.193 ( -0.096 -0.981 10.086) 10.134 8.427 ( 0.423 0.874 12.046) 12.085 8.445 ( -0.012 -0.547 12.190) 12.202 8.901 ( 1.273 2.143 5.621) 6.149 8.964 ( -0.105 -2.808 6.129) 6.742 8.985 ( 0.948 1.646 -4.323) 4.722 9.014 ( 0.573 0.171 -3.358) 3.411 9.045 ( -0.295 -1.391 -4.950) 5.151 9.049 ( -0.078 -0.965 -4.492) 4.595 9.281 ( -0.531 2.357 3.468) 4.226 9.328 ( -1.488 -1.463 4.801) 5.235 9.670 ( 0.393 1.051 -1.940) 2.241 9.692 ( -0.060 -0.600 -0.644) 0.883 9.806 ( 0.412 0.441 2.854) 2.917 9.825 ( -0.098 -0.962 4.396) 4.501 9.900 ( -0.275 0.362 3.830) 3.857 9.907 ( -0.189 -0.243 3.846) 3.859 9.929 ( -0.846 0.974 1.972) 2.356 9.957 ( -1.558 -1.323 0.449) 2.093 10.098 ( 0.209 0.958 1.739) 1.996 10.116 ( 0.561 -0.186 1.833) 1.925 10.182 ( -1.188 0.194 3.521) 3.722 10.189 ( -0.840 -0.111 4.789) 4.863 10.260 ( 1.177 0.514 0.480) 1.371 10.291 ( 1.439 -2.009 0.156) 2.477 10.387 ( 0.229 2.248 0.048) 2.260 10.434 ( -0.526 -1.536 -0.313) 1.653 10.662 ( 1.216 1.081 -6.908) 7.097 10.692 ( 0.574 -1.247 -6.566) 6.708 10.846 ( -0.365 1.488 -6.429) 6.609 10.878 ( -0.947 -1.063 -7.121) 7.262 11.596 ( 0.756 0.521 -4.666) 4.756 11.609 ( 0.422 -0.515 -4.432) 4.482 11.646 ( -0.452 0.401 -4.160) 4.203 11.655 ( -0.631 -0.371 -4.159) 4.223 12.139 ( 0.026 0.017 -1.750) 1.751 12.140 ( -0.016 -0.143 -2.499) 2.503 12.316 ( 0.166 0.658 -1.113) 1.303 12.331 ( -0.187 -0.522 -1.830) 1.912 ======================= Grid point 67 (30/48) ======================= q-point: ( 0.40 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 1.420 1.186 9.864) 10.036 1.639 ( 0.530 2.078 12.892) 13.069 1.656 ( 2.346 -1.559 9.741) 10.140 1.706 ( -0.891 -2.930 12.390) 12.763 1.855 ( 3.139 2.953 16.183) 16.746 1.927 ( -2.548 -2.568 15.742) 16.152 2.137 ( -0.737 1.017 20.393) 20.431 2.158 ( -2.580 -0.564 20.242) 20.414 2.490 ( 3.230 4.272 13.501) 14.524 2.548 ( -1.579 0.626 11.673) 11.796 2.647 ( -0.262 -2.131 11.068) 11.274 2.677 ( -2.441 -2.986 9.639) 10.382 3.105 ( 1.849 0.265 8.396) 8.602 3.120 ( 0.462 -0.794 8.892) 8.939 3.267 ( 0.588 1.204 5.896) 6.046 3.291 ( -1.624 0.012 6.449) 6.651 3.452 ( 3.363 1.078 7.047) 7.883 3.512 ( -1.160 -2.503 6.205) 6.791 3.567 ( 0.882 0.909 24.589) 24.622 3.615 ( -2.537 -2.793 17.526) 17.928 3.706 ( 2.221 2.896 8.471) 9.224 3.737 ( -0.732 0.442 7.552) 7.601 4.216 ( 3.088 1.383 2.636) 4.290 4.254 ( 2.140 -1.590 -0.519) 2.716 4.292 ( -4.258 0.850 0.846) 4.424 4.311 ( -3.674 -0.639 -2.026) 4.244 4.501 ( 1.156 0.721 13.723) 13.790 4.512 ( 0.304 0.213 13.782) 13.787 4.558 ( 0.519 0.073 16.773) 16.782 4.576 ( -0.997 -1.046 16.339) 16.403 7.356 ( 0.004 -0.112 -1.676) 1.680 7.359 ( -0.260 -0.295 -1.678) 1.724 7.386 ( 0.163 0.269 -2.326) 2.347 7.388 ( -0.068 0.105 -2.244) 2.248 7.748 ( 0.603 0.880 -4.970) 5.084 7.761 ( -0.810 0.171 -4.687) 4.759 7.778 ( 1.192 0.202 -5.304) 5.440 7.800 ( -0.977 -0.943 -5.242) 5.415 8.176 ( 0.627 0.010 10.306) 10.325 8.187 ( -0.507 -0.840 9.988) 10.036 8.436 ( 0.487 0.582 12.058) 12.082 8.443 ( -0.235 0.054 12.103) 12.105 8.930 ( 1.585 0.827 6.053) 6.312 8.955 ( -0.937 -1.152 6.465) 6.633 9.007 ( 1.233 0.653 -5.010) 5.201 9.025 ( -0.112 -0.637 -4.676) 4.720 9.038 ( 0.083 0.257 -3.864) 3.873 9.046 ( -0.280 -0.280 -3.687) 3.708 9.276 ( 0.266 0.862 3.954) 4.055 9.295 ( -1.641 -0.665 4.507) 4.842 9.679 ( 0.555 0.760 -1.472) 1.747 9.688 ( -0.329 0.114 -0.964) 1.025 9.814 ( 0.391 -0.319 2.798) 2.844 9.821 ( -0.319 -0.782 3.522) 3.622 9.900 ( 0.479 0.261 1.706) 1.791 9.906 ( 0.091 -0.203 3.172) 3.180 9.915 ( -0.539 0.345 3.688) 3.743 9.924 ( -1.612 -0.420 1.601) 2.311 10.109 ( 0.806 0.443 0.692) 1.151 10.122 ( -0.227 -0.641 0.669) 0.954 10.162 ( -0.279 0.867 4.531) 4.622 10.172 ( -0.919 0.006 5.379) 5.457 10.289 ( 1.492 0.459 1.780) 2.368 10.306 ( -0.069 -0.744 1.864) 2.009 10.396 ( 0.865 0.563 -1.436) 1.769 10.418 ( -1.160 -0.972 -1.211) 1.938 10.688 ( 1.280 0.570 -6.574) 6.722 10.701 ( 0.040 -0.378 -6.472) 6.483 10.843 ( 0.184 0.575 -6.576) 6.604 10.857 ( -1.153 -0.504 -6.854) 6.969 11.615 ( 1.110 0.203 -4.502) 4.642 11.620 ( 0.681 -0.218 -4.426) 4.483 11.634 ( -0.701 0.212 -4.215) 4.278 11.639 ( -1.032 -0.163 -4.358) 4.481 12.139 ( 0.042 -0.007 -2.059) 2.060 12.140 ( -0.036 -0.069 -2.352) 2.353 12.321 ( 0.283 0.253 -1.267) 1.322 12.326 ( -0.296 -0.199 -1.546) 1.586 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.000 0.000 7.229) 7.229 1.809 ( 0.000 0.000 12.479) 12.479 1.811 ( 0.000 0.000 7.414) 7.414 1.859 ( 0.000 0.000 13.016) 13.016 2.152 ( 0.000 0.000 11.351) 11.351 2.499 ( 0.000 0.000 11.887) 11.887 2.521 ( 0.000 0.000 16.800) 16.800 2.536 ( 0.000 0.000 23.036) 23.036 2.577 ( 0.000 0.000 13.272) 13.272 2.800 ( 0.000 0.000 10.756) 10.756 2.842 ( 0.000 0.000 13.997) 13.997 2.939 ( 0.000 0.000 8.958) 8.958 3.140 ( 0.000 0.000 1.833) 1.833 3.222 ( 0.000 0.000 2.380) 2.380 3.323 ( 0.000 0.000 3.584) 3.584 3.402 ( 0.000 0.000 -1.318) 1.318 3.418 ( 0.000 0.000 2.941) 2.941 3.636 ( 0.000 0.000 -3.483) 3.483 3.669 ( 0.000 0.000 -3.469) 3.469 3.683 ( 0.000 0.000 -7.426) 7.426 3.882 ( 0.000 0.000 9.664) 9.664 3.988 ( 0.000 0.000 8.374) 8.374 4.337 ( 0.000 0.000 1.533) 1.533 4.353 ( 0.000 0.000 6.332) 6.332 4.430 ( 0.000 0.000 16.592) 16.592 4.445 ( 0.000 0.000 18.094) 18.094 4.788 ( 0.000 0.000 16.658) 16.658 4.790 ( 0.000 0.000 15.081) 15.081 4.884 ( 0.000 0.000 15.153) 15.153 4.933 ( 0.000 0.000 13.713) 13.713 7.302 ( 0.000 0.000 -3.976) 3.976 7.316 ( 0.000 0.000 -3.139) 3.139 7.339 ( 0.000 0.000 -2.365) 2.365 7.341 ( 0.000 0.000 -2.424) 2.424 7.607 ( 0.000 0.000 -4.304) 4.304 7.649 ( 0.000 0.000 -4.158) 4.158 7.696 ( 0.000 0.000 -4.353) 4.353 7.764 ( 0.000 0.000 -3.561) 3.561 8.367 ( 0.000 0.000 10.747) 10.747 8.408 ( 0.000 0.000 10.293) 10.293 8.629 ( 0.000 0.000 10.396) 10.396 8.688 ( 0.000 0.000 11.152) 11.152 8.875 ( 0.000 0.000 -3.183) 3.183 8.937 ( 0.000 0.000 -2.759) 2.759 8.958 ( 0.000 0.000 4.775) 4.775 8.978 ( 0.000 0.000 -3.839) 3.839 8.984 ( 0.000 0.000 -4.432) 4.432 9.169 ( 0.000 0.000 6.765) 6.765 9.285 ( 0.000 0.000 2.984) 2.984 9.467 ( 0.000 0.000 5.248) 5.248 9.584 ( 0.000 0.000 -3.754) 3.754 9.685 ( 0.000 0.000 -1.880) 1.880 9.791 ( 0.000 0.000 -1.295) 1.295 9.904 ( 0.000 0.000 0.661) 0.661 9.952 ( 0.000 0.000 1.127) 1.127 9.986 ( 0.000 0.000 0.485) 0.485 9.988 ( 0.000 0.000 3.809) 3.809 9.996 ( 0.000 0.000 4.673) 4.673 10.141 ( 0.000 0.000 3.037) 3.037 10.177 ( 0.000 0.000 5.184) 5.184 10.229 ( 0.000 0.000 -1.315) 1.315 10.262 ( 0.000 0.000 -1.755) 1.755 10.320 ( 0.000 0.000 7.708) 7.708 10.324 ( 0.000 0.000 7.255) 7.255 10.426 ( 0.000 0.000 6.193) 6.193 10.463 ( 0.000 0.000 1.006) 1.006 10.499 ( 0.000 0.000 -6.532) 6.532 10.586 ( 0.000 0.000 -5.803) 5.803 10.725 ( 0.000 0.000 -4.154) 4.154 10.761 ( 0.000 0.000 -6.727) 6.727 11.468 ( 0.000 0.000 -6.689) 6.689 11.510 ( 0.000 0.000 -6.260) 6.260 11.546 ( 0.000 0.000 -5.849) 5.849 11.570 ( 0.000 0.000 -5.846) 5.846 12.088 ( 0.000 0.000 -2.452) 2.452 12.121 ( 0.000 0.000 -0.531) 0.531 12.299 ( 0.000 0.000 -0.034) 0.034 12.301 ( 0.000 0.000 -1.785) 1.785 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.146 0.000 7.781) 7.783 1.805 ( -0.534 0.000 7.537) 7.556 1.856 ( 4.041 0.000 10.668) 11.407 1.876 ( 1.654 0.000 12.298) 12.408 2.139 ( -0.927 0.000 13.059) 13.092 2.412 ( -7.217 0.000 12.551) 14.478 2.519 ( -0.021 0.000 20.300) 20.300 2.537 ( 1.136 0.000 17.467) 17.504 2.652 ( 4.677 0.000 17.083) 17.711 2.782 ( -1.084 0.000 10.534) 10.590 2.871 ( 2.135 0.000 11.765) 11.957 2.936 ( -0.901 0.000 10.205) 10.245 3.131 ( -0.562 0.000 1.289) 1.406 3.214 ( -0.731 0.000 1.056) 1.284 3.323 ( 0.117 0.000 3.775) 3.777 3.400 ( -1.697 0.000 3.068) 3.506 3.418 ( 1.629 0.000 -1.815) 2.438 3.618 ( -2.046 0.000 -3.550) 4.097 3.685 ( 2.760 0.000 -4.232) 5.053 3.734 ( 3.844 0.000 -5.139) 6.417 3.864 ( -1.663 0.000 8.009) 8.180 3.977 ( -1.559 0.000 5.272) 5.497 4.329 ( -0.477 0.000 3.694) 3.725 4.357 ( 0.484 0.000 9.137) 9.150 4.410 ( -1.897 0.000 15.718) 15.832 4.434 ( -1.154 0.000 18.074) 18.111 4.798 ( 1.019 0.000 16.518) 16.549 4.805 ( 1.423 0.000 15.175) 15.242 4.880 ( -0.369 0.000 15.075) 15.079 4.924 ( -0.866 0.000 13.743) 13.771 7.305 ( 0.301 0.000 -3.694) 3.707 7.318 ( 0.269 0.000 -3.100) 3.112 7.334 ( -0.433 0.000 -2.340) 2.380 7.340 ( -0.194 0.000 -2.574) 2.582 7.614 ( 0.687 0.000 -4.367) 4.421 7.660 ( 1.102 0.000 -4.081) 4.227 7.685 ( -0.991 0.000 -4.418) 4.527 7.754 ( -1.038 0.000 -3.626) 3.772 8.372 ( 0.460 0.000 10.556) 10.566 8.407 ( -0.143 0.000 10.173) 10.174 8.636 ( 0.665 0.000 10.487) 10.508 8.681 ( -0.608 0.000 11.030) 11.047 8.884 ( 0.990 0.000 -3.475) 3.614 8.947 ( 0.925 0.000 -2.775) 2.925 8.965 ( -0.403 0.000 -2.159) 2.197 8.978 ( 0.097 0.000 -2.756) 2.758 8.990 ( 1.513 0.000 1.838) 2.381 9.150 ( -1.910 0.000 6.640) 6.909 9.300 ( 1.568 0.000 3.418) 3.761 9.448 ( -1.934 0.000 5.209) 5.556 9.593 ( 0.918 0.000 -3.612) 3.727 9.675 ( -1.020 0.000 -2.095) 2.330 9.800 ( 0.923 0.000 -1.274) 1.573 9.892 ( -1.119 0.000 0.255) 1.148 9.937 ( -1.134 0.000 1.152) 1.616 9.963 ( -1.703 0.000 0.600) 1.805 9.995 ( 0.219 0.000 3.941) 3.947 10.001 ( 0.246 0.000 4.652) 4.659 10.136 ( -0.229 0.000 3.128) 3.136 10.193 ( -2.320 0.000 0.115) 2.323 10.202 ( 2.106 0.000 4.894) 5.328 10.298 ( 2.231 0.000 -1.989) 2.989 10.317 ( -0.339 0.000 7.536) 7.544 10.334 ( 1.212 0.000 6.004) 6.125 10.416 ( -0.899 0.000 5.619) 5.691 10.452 ( -1.256 0.000 1.222) 1.753 10.521 ( 2.054 0.000 -5.804) 6.156 10.588 ( 0.187 0.000 -5.808) 5.811 10.723 ( -0.126 0.000 -4.225) 4.227 10.754 ( -0.716 0.000 -6.461) 6.500 11.478 ( 1.050 0.000 -6.635) 6.717 11.513 ( 0.284 0.000 -6.228) 6.235 11.542 ( -0.409 0.000 -5.889) 5.903 11.561 ( -0.928 0.000 -5.953) 6.025 12.092 ( 0.309 0.000 -2.258) 2.279 12.118 ( -0.325 0.000 -0.705) 0.776 12.300 ( 0.040 0.000 -0.197) 0.201 12.301 ( 0.005 0.000 -1.613) 1.613 ======================= Grid point 77 (33/48) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.744 0.000 7.681) 7.717 1.792 ( -0.820 0.000 7.597) 7.641 1.913 ( 1.881 0.000 10.321) 10.491 1.923 ( 1.690 0.000 8.364) 8.533 2.151 ( 3.271 0.000 16.170) 16.497 2.265 ( -7.624 0.000 14.574) 16.448 2.528 ( 0.854 0.000 20.244) 20.262 2.544 ( -0.501 0.000 19.088) 19.094 2.737 ( 3.834 0.000 15.588) 16.053 2.775 ( -0.138 0.000 11.712) 11.713 2.892 ( -0.034 0.000 10.399) 10.399 2.903 ( -1.824 0.000 11.218) 11.365 3.140 ( 1.821 0.000 -0.108) 1.824 3.186 ( -2.328 0.000 -0.421) 2.366 3.333 ( 1.069 0.000 3.537) 3.695 3.363 ( -1.913 0.000 3.256) 3.776 3.472 ( 3.995 0.000 -2.137) 4.531 3.556 ( -4.231 0.000 -2.843) 5.097 3.759 ( 4.120 0.000 -2.077) 4.614 3.819 ( 5.099 0.000 -3.155) 5.996 3.824 ( -2.641 0.000 2.804) 3.852 3.917 ( -4.568 0.000 -0.038) 4.568 4.332 ( 1.043 0.000 8.871) 8.932 4.367 ( -2.332 0.000 13.330) 13.533 4.374 ( 1.359 0.000 14.134) 14.199 4.405 ( -1.688 0.000 17.101) 17.184 4.821 ( 1.154 0.000 16.323) 16.363 4.830 ( 0.609 0.000 15.852) 15.864 4.877 ( 0.451 0.000 14.376) 14.383 4.900 ( -1.523 0.000 13.857) 13.940 7.313 ( 0.526 0.000 -3.098) 3.142 7.324 ( -0.576 0.000 -2.575) 2.639 7.325 ( 0.439 0.000 -2.956) 2.988 7.334 ( -0.422 0.000 -2.762) 2.794 7.633 ( 1.204 0.000 -4.450) 4.610 7.658 ( -1.375 0.000 -4.386) 4.597 7.692 ( 1.765 0.000 -4.050) 4.417 7.727 ( -1.736 0.000 -3.803) 4.181 8.384 ( 0.833 0.000 10.188) 10.222 8.400 ( -0.665 0.000 10.028) 10.050 8.651 ( 0.855 0.000 10.664) 10.699 8.667 ( -0.798 0.000 10.839) 10.868 8.910 ( 1.643 0.000 -4.034) 4.356 8.943 ( -1.578 0.000 -4.373) 4.649 8.966 ( 0.902 0.000 -2.960) 3.095 8.977 ( -0.231 0.000 -3.244) 3.252 9.039 ( 3.129 0.000 5.574) 6.392 9.100 ( -3.089 0.000 6.269) 6.989 9.342 ( 2.735 0.000 4.329) 5.120 9.399 ( -2.980 0.000 4.984) 5.807 9.617 ( 1.516 0.000 -3.182) 3.525 9.648 ( -1.657 0.000 -2.597) 3.080 9.827 ( 1.835 0.000 -1.220) 2.203 9.864 ( -1.819 0.000 -0.737) 1.963 9.922 ( -0.260 0.000 0.997) 1.031 9.931 ( -1.286 0.000 0.733) 1.480 9.999 ( 0.221 0.000 4.526) 4.532 10.002 ( -0.100 0.000 4.696) 4.697 10.138 ( 0.465 0.000 2.653) 2.693 10.156 ( -1.448 0.000 1.665) 2.207 10.246 ( 2.348 0.000 4.866) 5.403 10.287 ( -1.826 0.000 4.877) 5.208 10.358 ( 2.898 0.000 2.006) 3.525 10.364 ( 1.801 0.000 3.552) 3.982 10.393 ( -1.456 0.000 5.092) 5.296 10.414 ( -2.583 0.000 0.821) 2.710 10.563 ( 1.999 0.000 -5.138) 5.513 10.588 ( -0.502 0.000 -5.409) 5.432 10.724 ( 0.312 0.000 -4.760) 4.770 10.737 ( -0.941 0.000 -5.726) 5.802 11.505 ( 1.637 0.000 -6.461) 6.666 11.521 ( 0.524 0.000 -6.137) 6.159 11.532 ( -0.612 0.000 -5.988) 6.019 11.537 ( -1.552 0.000 -6.217) 6.408 12.100 ( 0.507 0.000 -1.762) 1.833 12.110 ( -0.517 0.000 -1.169) 1.278 12.300 ( 0.045 0.000 -0.627) 0.629 12.301 ( -0.017 0.000 -1.168) 1.168 ======================= Grid point 80 (34/48) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.000 0.066 7.673) 7.674 1.777 ( 0.000 -0.720 8.744) 8.773 1.872 ( 0.000 2.312 9.651) 9.924 1.880 ( 0.000 1.228 11.350) 11.416 2.153 ( 0.000 1.334 14.075) 14.138 2.273 ( 0.000 -8.914 14.283) 16.836 2.540 ( 0.000 0.283 19.101) 19.103 2.542 ( 0.000 0.238 21.229) 21.230 2.796 ( 0.000 5.040 8.412) 9.806 2.819 ( 0.000 6.408 13.215) 14.686 2.825 ( 0.000 -1.083 12.432) 12.479 2.957 ( 0.000 0.089 11.009) 11.009 3.094 ( 0.000 -2.865 2.805) 4.009 3.111 ( 0.000 -6.292 2.021) 6.609 3.351 ( 0.000 1.801 2.022) 2.708 3.385 ( 0.000 -0.951 0.628) 1.139 3.498 ( 0.000 4.333 -0.077) 4.334 3.588 ( 0.000 -3.284 -2.058) 3.875 3.679 ( 0.000 0.391 -4.356) 4.373 3.683 ( 0.000 -0.027 -6.270) 6.270 3.920 ( 0.000 2.545 8.941) 9.296 3.971 ( 0.000 -1.532 8.468) 8.605 4.339 ( 0.000 0.202 2.675) 2.682 4.347 ( 0.000 -0.417 5.114) 5.131 4.434 ( 0.000 0.330 16.844) 16.848 4.442 ( 0.000 -0.263 17.584) 17.585 4.784 ( 0.000 -0.129 16.383) 16.384 4.786 ( 0.000 -0.222 15.585) 15.586 4.898 ( 0.000 1.033 14.770) 14.806 4.922 ( 0.000 -0.848 14.056) 14.082 7.304 ( 0.000 0.148 -3.700) 3.703 7.310 ( 0.000 -0.340 -3.213) 3.231 7.341 ( 0.000 0.040 -2.461) 2.462 7.342 ( 0.000 0.082 -2.503) 2.505 7.635 ( 0.000 1.815 -4.346) 4.710 7.653 ( 0.000 0.163 -4.295) 4.298 7.695 ( 0.000 0.266 -4.030) 4.039 7.732 ( 0.000 -2.366 -3.604) 4.312 8.381 ( 0.000 0.969 10.561) 10.605 8.401 ( 0.000 -0.633 10.330) 10.350 8.646 ( 0.000 1.262 10.620) 10.695 8.675 ( 0.000 -1.026 10.996) 11.044 8.898 ( 0.000 1.910 -3.439) 3.934 8.944 ( 0.000 0.017 -2.935) 2.935 8.955 ( 0.000 -1.650 -4.294) 4.600 8.966 ( 0.000 -0.790 -3.790) 3.871 8.992 ( 0.000 2.715 5.035) 5.721 9.082 ( 0.000 -4.762 5.434) 7.226 9.364 ( 0.000 4.236 4.427) 6.127 9.442 ( 0.000 -2.237 5.052) 5.525 9.606 ( 0.000 1.782 -3.462) 3.894 9.654 ( 0.000 -2.081 -2.667) 3.382 9.824 ( 0.000 2.296 -0.453) 2.340 9.878 ( 0.000 -2.022 0.359) 2.054 9.958 ( 0.000 0.525 1.179) 1.290 9.974 ( 0.000 -0.739 1.154) 1.371 9.995 ( 0.000 0.404 3.858) 3.879 10.000 ( 0.000 0.039 4.087) 4.087 10.146 ( 0.000 0.489 2.771) 2.814 10.164 ( 0.000 -0.923 3.128) 3.261 10.238 ( 0.000 0.746 0.302) 0.805 10.255 ( 0.000 -0.584 -0.653) 0.876 10.320 ( 0.000 0.049 7.641) 7.641 10.322 ( 0.000 -0.100 7.383) 7.384 10.433 ( 0.000 0.644 4.434) 4.481 10.452 ( 0.000 -0.845 1.437) 1.667 10.521 ( 0.000 1.776 -5.673) 5.945 10.565 ( 0.000 -1.662 -5.710) 5.947 10.737 ( 0.000 0.864 -4.956) 5.031 10.755 ( 0.000 -0.550 -6.196) 6.220 11.479 ( 0.000 0.851 -6.577) 6.632 11.500 ( 0.000 -0.823 -6.360) 6.413 11.552 ( 0.000 0.468 -5.858) 5.877 11.564 ( 0.000 -0.466 -5.854) 5.872 12.096 ( 0.000 0.619 -1.996) 2.089 12.113 ( 0.000 -0.665 -1.042) 1.236 12.300 ( 0.000 0.069 -0.454) 0.459 12.301 ( 0.000 -0.007 -1.323) 1.323 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 0.386 0.413 7.806) 7.827 1.787 ( 0.612 -0.953 7.807) 7.889 1.880 ( 0.987 1.674 10.805) 10.978 1.899 ( 1.535 0.631 9.719) 9.860 2.151 ( 0.204 2.082 15.016) 15.161 2.266 ( -0.949 -7.336 14.481) 16.261 2.536 ( 0.224 1.274 20.093) 20.135 2.562 ( 0.638 -0.523 19.374) 19.392 2.751 ( -1.822 4.779 13.383) 14.327 2.785 ( -1.447 0.116 11.162) 11.256 2.874 ( 1.328 1.901 11.200) 11.438 2.940 ( -1.890 -0.921 11.631) 11.820 3.109 ( 1.548 -1.076 1.545) 2.437 3.139 ( 2.286 -4.156 0.917) 4.831 3.343 ( -0.454 1.571 2.310) 2.830 3.380 ( -0.398 -1.390 0.983) 1.748 3.483 ( -1.275 4.022 -0.194) 4.223 3.573 ( -1.748 -3.383 -2.119) 4.358 3.702 ( 2.962 1.198 -4.483) 5.505 3.726 ( 3.504 -0.676 -4.822) 5.999 3.904 ( -1.669 2.670 6.699) 7.402 3.958 ( -1.653 -1.671 5.550) 6.028 4.334 ( -0.190 0.467 5.081) 5.106 4.348 ( 0.290 -0.636 7.811) 7.843 4.417 ( -1.698 0.488 16.233) 16.329 4.428 ( -1.334 -0.422 17.392) 17.449 4.798 ( 1.307 0.113 16.126) 16.179 4.803 ( 1.589 -0.243 15.658) 15.740 4.891 ( -0.696 0.891 14.761) 14.804 4.914 ( -0.866 -0.842 14.095) 14.146 7.306 ( 0.224 0.118 -3.393) 3.402 7.312 ( 0.212 -0.366 -3.086) 3.115 7.337 ( -0.291 0.234 -2.537) 2.564 7.341 ( -0.170 -0.035 -2.668) 2.673 7.639 ( 0.469 1.684 -4.347) 4.685 7.661 ( 0.837 -0.131 -4.296) 4.379 7.687 ( -0.725 0.554 -4.074) 4.175 7.726 ( -0.643 -2.128 -3.748) 4.358 8.380 ( -0.036 0.693 10.435) 10.458 8.399 ( -0.297 -0.737 10.227) 10.258 8.651 ( 0.462 1.093 10.654) 10.719 8.674 ( -0.123 -0.690 10.929) 10.951 8.903 ( 0.549 1.545 -3.697) 4.044 8.945 ( -0.321 -1.528 -3.864) 4.168 8.954 ( 0.492 0.410 -3.192) 3.256 8.970 ( 0.327 -0.686 -3.593) 3.672 9.011 ( 1.845 2.211 5.062) 5.823 9.085 ( 0.244 -3.857 5.732) 6.913 9.359 ( -0.402 3.475 4.411) 5.630 9.425 ( -1.629 -1.978 5.020) 5.636 9.612 ( 0.606 1.533 -3.400) 3.779 9.652 ( -0.221 -1.648 -2.734) 3.200 9.824 ( -0.008 1.806 -0.663) 1.924 9.869 ( -0.980 -1.762 -0.066) 2.017 9.943 ( -1.097 0.413 1.356) 1.792 9.955 ( -1.415 -0.579 1.077) 1.870 10.000 ( 0.208 0.331 3.972) 3.992 10.003 ( 0.174 0.067 4.331) 4.335 10.140 ( -0.315 0.466 2.776) 2.832 10.161 ( -0.558 -1.272 2.171) 2.577 10.241 ( 0.752 1.903 2.269) 3.055 10.281 ( 1.474 -1.391 -0.106) 2.030 10.320 ( 0.342 0.327 6.847) 6.863 10.329 ( 0.969 -0.377 6.208) 6.294 10.425 ( -0.889 0.711 4.213) 4.364 10.444 ( -1.077 -0.707 1.888) 2.286 10.537 ( 1.563 1.344 -5.614) 5.980 10.571 ( 0.651 -1.325 -5.744) 5.931 10.733 ( -0.368 0.718 -4.907) 4.972 10.748 ( -0.644 -0.484 -5.992) 6.046 11.487 ( 0.842 0.691 -6.534) 6.625 11.504 ( 0.458 -0.680 -6.330) 6.383 11.547 ( -0.524 0.378 -5.910) 5.946 11.556 ( -0.782 -0.361 -5.939) 6.001 12.098 ( 0.137 0.489 -1.886) 1.953 12.111 ( -0.179 -0.550 -1.115) 1.256 12.301 ( 0.031 0.062 -0.538) 0.543 12.301 ( 0.013 -0.000 -1.241) 1.241 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 0.637 0.450 7.480) 7.520 1.791 ( -0.204 -0.195 7.279) 7.284 1.905 ( 1.382 0.106 10.372) 10.464 1.920 ( 0.187 -0.685 9.102) 9.129 2.175 ( 2.446 2.005 15.739) 16.054 2.231 ( -2.716 -2.403 14.850) 15.286 2.541 ( 0.360 0.967 20.220) 20.246 2.555 ( -0.967 0.161 19.754) 19.778 2.757 ( 1.732 1.402 13.611) 13.793 2.775 ( 0.107 -0.125 11.567) 11.569 2.873 ( -0.609 -0.443 11.700) 11.724 2.892 ( -2.549 -1.331 12.059) 12.397 3.146 ( 1.916 0.532 -0.308) 2.013 3.167 ( 0.088 -1.206 -0.451) 1.291 3.347 ( 0.974 1.134 2.929) 3.289 3.370 ( -0.946 -0.266 2.644) 2.821 3.475 ( 1.226 1.121 -1.391) 2.167 3.524 ( -3.107 -2.348 -1.985) 4.371 3.778 ( 4.408 1.358 -2.537) 5.264 3.807 ( 4.780 -0.911 -3.001) 5.717 3.856 ( -3.298 2.092 1.601) 4.221 3.900 ( -4.301 -1.464 0.344) 4.556 4.342 ( 1.180 0.796 10.071) 10.171 4.363 ( 1.076 -0.770 12.084) 12.156 4.378 ( -1.907 0.717 15.055) 15.192 4.396 ( -1.831 -0.689 16.325) 16.441 4.827 ( 1.488 0.495 16.036) 16.112 4.835 ( 1.179 0.048 15.853) 15.897 4.876 ( -0.498 0.217 14.418) 14.429 4.891 ( -1.431 -0.747 14.153) 14.245 7.312 ( 0.323 -0.017 -2.789) 2.808 7.315 ( 0.046 -0.322 -2.630) 2.650 7.333 ( -0.074 0.282 -2.976) 2.990 7.336 ( -0.315 0.031 -2.976) 2.993 7.652 ( 0.834 1.374 -4.317) 4.607 7.670 ( -0.923 0.754 -4.206) 4.371 7.683 ( 1.252 -0.494 -4.225) 4.434 7.708 ( -1.192 -1.485 -4.023) 4.451 8.382 ( 0.297 -0.001 10.200) 10.204 8.390 ( -0.513 -0.625 10.105) 10.137 8.661 ( 0.545 0.643 10.718) 10.751 8.670 ( -0.336 -0.001 10.808) 10.813 8.917 ( 0.867 0.578 -4.106) 4.236 8.934 ( -0.757 -0.683 -4.288) 4.407 8.967 ( 0.621 0.167 -2.854) 2.925 8.974 ( -0.045 -0.304 -3.161) 3.176 9.052 ( 2.153 1.086 5.557) 6.057 9.082 ( -0.807 -1.302 5.973) 6.166 9.359 ( 0.689 1.247 4.533) 4.751 9.387 ( -2.023 -0.959 4.849) 5.341 9.628 ( 0.935 0.820 -3.205) 3.438 9.644 ( -0.672 -0.425 -2.938) 3.044 9.827 ( 0.437 0.232 -0.931) 1.054 9.844 ( -1.333 -1.177 -0.752) 1.930 9.929 ( -0.246 0.365 1.331) 1.402 9.933 ( -0.695 0.014 1.063) 1.270 10.002 ( 0.090 0.216 4.450) 4.456 10.004 ( -0.082 0.073 4.566) 4.567 10.139 ( 0.189 0.170 2.373) 2.386 10.147 ( -0.655 -0.513 1.928) 2.100 10.261 ( 1.123 1.023 4.203) 4.469 10.281 ( -0.935 -0.586 4.117) 4.262 10.355 ( 2.633 -0.047 3.366) 4.274 10.359 ( 1.960 -0.311 4.346) 4.778 10.399 ( -1.746 0.417 3.525) 3.956 10.409 ( -2.382 -0.394 1.502) 2.843 10.570 ( 1.480 0.542 -5.253) 5.484 10.583 ( 0.190 -0.435 -5.437) 5.457 10.727 ( -0.086 0.272 -5.014) 5.022 10.734 ( -0.727 -0.244 -5.499) 5.553 11.508 ( 1.285 0.285 -6.406) 6.540 11.516 ( 0.690 -0.343 -6.255) 6.303 11.534 ( -0.770 0.133 -6.030) 6.080 11.536 ( -1.209 -0.049 -6.125) 6.243 12.101 ( 0.243 0.156 -1.618) 1.644 12.106 ( -0.268 -0.241 -1.324) 1.372 12.301 ( 0.029 0.042 -0.757) 0.759 12.301 ( -0.002 0.018 -1.026) 1.026 ======================= Grid point 90 (37/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 0.000 0.000 5.692) 5.692 1.941 ( 0.000 0.000 5.621) 5.621 1.986 ( 0.000 0.000 6.285) 6.285 2.041 ( 0.000 0.000 5.941) 5.941 2.373 ( 0.000 0.000 10.270) 10.270 2.648 ( 0.000 0.000 5.386) 5.386 2.802 ( 0.000 0.000 11.671) 11.671 2.874 ( 0.000 0.000 14.731) 14.731 2.937 ( 0.000 0.000 17.617) 17.617 3.009 ( 0.000 0.000 10.464) 10.464 3.030 ( 0.000 0.000 1.316) 1.316 3.110 ( 0.000 0.000 13.291) 13.291 3.221 ( 0.000 0.000 6.243) 6.243 3.283 ( 0.000 0.000 2.392) 2.392 3.371 ( 0.000 0.000 1.084) 1.084 3.401 ( 0.000 0.000 2.143) 2.143 3.445 ( 0.000 0.000 -0.173) 0.173 3.535 ( 0.000 0.000 -7.083) 7.083 3.541 ( 0.000 0.000 -7.547) 7.547 3.544 ( 0.000 0.000 -5.390) 5.390 3.874 ( 0.000 0.000 -6.701) 6.701 3.920 ( 0.000 0.000 -8.657) 8.657 4.477 ( 0.000 0.000 8.794) 8.794 4.606 ( 0.000 0.000 12.819) 12.819 4.730 ( 0.000 0.000 10.488) 10.488 4.741 ( 0.000 0.000 13.300) 13.300 5.057 ( 0.000 0.000 11.898) 11.898 5.063 ( 0.000 0.000 11.341) 11.341 5.123 ( 0.000 0.000 9.357) 9.357 5.139 ( 0.000 0.000 7.797) 7.797 7.229 ( 0.000 0.000 -3.310) 3.310 7.254 ( 0.000 0.000 -2.974) 2.974 7.290 ( 0.000 0.000 -2.400) 2.400 7.295 ( 0.000 0.000 -2.167) 2.167 7.544 ( 0.000 0.000 -2.251) 2.251 7.586 ( 0.000 0.000 -2.250) 2.250 7.632 ( 0.000 0.000 -2.265) 2.265 7.712 ( 0.000 0.000 -1.871) 1.871 8.549 ( 0.000 0.000 7.700) 7.700 8.581 ( 0.000 0.000 7.186) 7.186 8.798 ( 0.000 0.000 5.571) 5.571 8.829 ( 0.000 0.000 -0.382) 0.382 8.871 ( 0.000 0.000 6.898) 6.898 8.888 ( 0.000 0.000 -2.319) 2.319 8.906 ( 0.000 0.000 -2.999) 2.999 8.913 ( 0.000 0.000 -2.198) 2.198 9.051 ( 0.000 0.000 4.047) 4.047 9.283 ( 0.000 0.000 4.788) 4.788 9.349 ( 0.000 0.000 3.369) 3.369 9.517 ( 0.000 0.000 -2.873) 2.873 9.561 ( 0.000 0.000 4.210) 4.210 9.646 ( 0.000 0.000 -1.859) 1.859 9.762 ( 0.000 0.000 -1.484) 1.484 9.887 ( 0.000 0.000 -1.408) 1.408 9.961 ( 0.000 0.000 0.010) 0.010 10.006 ( 0.000 0.000 0.809) 0.809 10.049 ( 0.000 0.000 2.196) 2.196 10.073 ( 0.000 0.000 3.155) 3.155 10.210 ( 0.000 0.000 3.881) 3.881 10.220 ( 0.000 0.000 0.350) 0.350 10.235 ( 0.000 0.000 -0.911) 0.911 10.256 ( 0.000 0.000 2.606) 2.606 10.388 ( 0.000 0.000 -4.734) 4.734 10.474 ( 0.000 0.000 7.606) 7.606 10.476 ( 0.000 0.000 7.741) 7.741 10.478 ( 0.000 0.000 -4.837) 4.837 10.493 ( 0.000 0.000 1.302) 1.302 10.573 ( 0.000 0.000 8.004) 8.004 10.651 ( 0.000 0.000 -4.264) 4.264 10.687 ( 0.000 0.000 1.127) 1.127 11.324 ( 0.000 0.000 -7.821) 7.821 11.375 ( 0.000 0.000 -7.404) 7.404 11.424 ( 0.000 0.000 -6.401) 6.401 11.449 ( 0.000 0.000 -6.286) 6.286 12.050 ( 0.000 0.000 -1.523) 1.523 12.116 ( 0.000 0.000 -0.118) 0.118 12.272 ( 0.000 0.000 -1.135) 1.135 12.300 ( 0.000 0.000 0.123) 0.123 ======================= Grid point 91 (38/48) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 0.271 0.000 5.795) 5.802 1.936 ( -0.486 0.000 5.637) 5.658 2.010 ( 2.185 0.000 5.565) 5.979 2.049 ( 0.739 0.000 5.663) 5.711 2.381 ( 0.973 0.000 10.750) 10.794 2.600 ( -4.403 0.000 7.163) 8.408 2.832 ( 2.745 0.000 12.409) 12.709 2.872 ( 0.131 0.000 15.459) 15.459 2.981 ( 3.444 0.000 15.676) 16.050 2.982 ( -1.126 0.000 9.517) 9.584 3.060 ( 1.573 0.000 3.129) 3.503 3.104 ( -0.495 0.000 11.851) 11.862 3.199 ( -2.163 0.000 5.756) 6.149 3.262 ( -2.124 0.000 3.258) 3.889 3.377 ( 0.827 0.000 0.086) 0.832 3.386 ( -0.903 0.000 0.555) 1.060 3.428 ( -1.630 0.000 -0.285) 1.655 3.530 ( -1.602 0.000 -5.199) 5.441 3.574 ( 4.160 0.000 -5.668) 7.030 3.591 ( 4.019 0.000 -7.928) 8.888 3.837 ( -3.487 0.000 -6.764) 7.610 3.891 ( -3.168 0.000 -8.517) 9.087 4.496 ( 2.061 0.000 9.421) 9.644 4.627 ( 2.027 0.000 12.818) 12.977 4.694 ( -2.939 0.000 11.293) 11.669 4.743 ( -0.588 0.000 12.633) 12.647 5.068 ( 1.018 0.000 11.430) 11.475 5.070 ( 0.748 0.000 11.166) 11.191 5.119 ( -0.357 0.000 9.468) 9.474 5.134 ( -0.520 0.000 8.065) 8.081 7.235 ( 0.656 0.000 -3.182) 3.248 7.258 ( 0.483 0.000 -2.846) 2.886 7.287 ( -0.451 0.000 -2.251) 2.296 7.290 ( -0.379 0.000 -2.384) 2.414 7.550 ( 0.560 0.000 -2.317) 2.384 7.598 ( 1.191 0.000 -2.252) 2.548 7.620 ( -1.134 0.000 -2.326) 2.588 7.700 ( -1.194 0.000 -1.948) 2.285 8.551 ( 0.210 0.000 7.605) 7.608 8.579 ( -0.271 0.000 7.149) 7.154 8.807 ( 0.904 0.000 5.715) 5.786 8.833 ( 0.412 0.000 -0.698) 0.811 8.863 ( -0.740 0.000 7.133) 7.171 8.894 ( -1.017 0.000 -2.941) 3.112 8.897 ( 0.891 0.000 -2.299) 2.465 8.917 ( 0.290 0.000 -2.412) 2.430 9.077 ( 2.540 0.000 4.141) 4.857 9.262 ( -2.081 0.000 4.742) 5.179 9.371 ( 2.154 0.000 3.577) 4.175 9.527 ( 0.820 0.000 -2.291) 2.433 9.543 ( -1.626 0.000 3.734) 4.072 9.633 ( -1.324 0.000 -1.982) 2.383 9.771 ( 0.932 0.000 -1.478) 1.747 9.872 ( -1.452 0.000 -1.457) 2.057 9.946 ( -1.224 0.000 -0.017) 1.224 9.977 ( -2.222 0.000 0.349) 2.249 10.063 ( 0.892 0.000 2.784) 2.924 10.080 ( 0.405 0.000 3.308) 3.333 10.206 ( -0.355 0.000 3.894) 3.910 10.207 ( -0.649 0.000 1.346) 1.494 10.259 ( 1.644 0.000 -1.736) 2.391 10.268 ( 1.035 0.000 1.630) 1.931 10.390 ( 0.562 0.000 -2.994) 3.046 10.470 ( -0.278 0.000 7.279) 7.285 10.471 ( -0.569 0.000 -1.547) 1.648 10.491 ( -0.618 0.000 -1.397) 1.527 10.502 ( 2.158 0.000 6.104) 6.475 10.564 ( -0.586 0.000 7.788) 7.810 10.651 ( 0.017 0.000 -3.715) 3.715 10.683 ( -0.437 0.000 0.934) 1.031 11.336 ( 1.217 0.000 -7.692) 7.788 11.379 ( 0.409 0.000 -7.302) 7.313 11.419 ( -0.535 0.000 -6.489) 6.511 11.437 ( -1.178 0.000 -6.443) 6.549 12.056 ( 0.647 0.000 -1.378) 1.522 12.109 ( -0.627 0.000 -0.243) 0.672 12.276 ( 0.312 0.000 -1.000) 1.048 12.298 ( -0.229 0.000 0.016) 0.229 ======================= Grid point 92 (39/48) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 0.657 0.000 5.794) 5.832 1.924 ( -0.739 0.000 5.699) 5.747 2.050 ( 1.519 0.000 4.674) 4.914 2.061 ( 0.255 0.000 4.981) 4.988 2.420 ( 3.298 0.000 11.058) 11.539 2.504 ( -5.126 0.000 9.653) 10.930 2.877 ( 1.153 0.000 14.621) 14.666 2.879 ( 0.408 0.000 15.403) 15.409 2.988 ( 1.935 0.000 10.231) 10.412 3.022 ( -0.221 0.000 13.392) 13.393 3.084 ( 1.098 0.000 5.934) 6.035 3.102 ( -0.030 0.000 10.641) 10.641 3.162 ( -0.213 0.000 2.748) 2.757 3.207 ( -3.372 0.000 3.611) 4.941 3.376 ( 0.247 0.000 0.806) 0.843 3.394 ( -1.552 0.000 -0.177) 1.562 3.418 ( 3.110 0.000 -3.110) 4.398 3.483 ( -3.202 0.000 -4.453) 5.484 3.666 ( 4.832 0.000 -6.174) 7.840 3.686 ( 5.980 0.000 -7.686) 9.738 3.756 ( -4.618 0.000 -6.739) 8.169 3.803 ( -5.739 0.000 -8.019) 9.861 4.553 ( 3.621 0.000 10.444) 11.054 4.627 ( -3.890 0.000 11.089) 11.751 4.673 ( 2.549 0.000 12.882) 13.131 4.718 ( -1.922 0.000 12.846) 12.989 5.088 ( 0.962 0.000 10.820) 10.863 5.091 ( 1.155 0.000 10.659) 10.722 5.109 ( -0.559 0.000 9.519) 9.535 5.119 ( -1.028 0.000 8.747) 8.807 7.252 ( 1.025 0.000 -2.859) 3.037 7.270 ( 0.682 0.000 -2.583) 2.671 7.272 ( -0.997 0.000 -2.481) 2.674 7.282 ( -0.514 0.000 -2.427) 2.481 7.566 ( 1.141 0.000 -2.420) 2.675 7.592 ( -1.504 0.000 -2.404) 2.836 7.630 ( 1.953 0.000 -2.246) 2.977 7.669 ( -1.947 0.000 -2.114) 2.874 8.558 ( 0.558 0.000 7.372) 7.393 8.570 ( -0.626 0.000 7.172) 7.199 8.827 ( 1.100 0.000 6.677) 6.767 8.847 ( 1.056 0.000 -1.993) 2.256 8.847 ( -0.947 0.000 7.217) 7.279 8.871 ( -1.336 0.000 -2.827) 3.126 8.914 ( 0.710 0.000 -2.319) 2.425 8.921 ( 0.014 0.000 -2.374) 2.374 9.138 ( 3.617 0.000 4.354) 5.660 9.208 ( -3.436 0.000 4.592) 5.735 9.426 ( 3.356 0.000 3.992) 5.215 9.490 ( -3.191 0.000 4.212) 5.284 9.559 ( 1.905 0.000 -2.559) 3.190 9.598 ( -2.103 0.000 -2.268) 3.093 9.798 ( 1.824 0.000 -1.498) 2.361 9.837 ( -2.095 0.000 -1.528) 2.593 9.929 ( -0.307 0.000 -0.090) 0.320 9.939 ( -1.387 0.000 -0.010) 1.387 10.076 ( 0.533 0.000 3.347) 3.389 10.083 ( -0.105 0.000 3.492) 3.493 10.199 ( -0.172 0.000 2.639) 2.644 10.200 ( -0.220 0.000 3.528) 3.535 10.284 ( 0.758 0.000 -2.058) 2.193 10.285 ( 0.579 0.000 -0.472) 0.747 10.415 ( 1.979 0.000 -1.722) 2.623 10.456 ( -1.623 0.000 -1.711) 2.358 10.465 ( -0.144 0.000 6.166) 6.167 10.469 ( -0.818 0.000 2.787) 2.905 10.541 ( 1.525 0.000 4.648) 4.892 10.557 ( -0.347 0.000 5.407) 5.418 10.655 ( 0.495 0.000 -1.997) 2.058 10.670 ( -0.903 0.000 0.009) 0.903 11.368 ( 1.959 0.000 -7.328) 7.586 11.390 ( 0.732 0.000 -7.039) 7.077 11.405 ( -0.930 0.000 -6.757) 6.821 11.406 ( -1.812 0.000 -6.818) 7.054 12.073 ( 1.034 0.000 -1.011) 1.446 12.093 ( -1.021 0.000 -0.578) 1.173 12.283 ( 0.461 0.000 -0.663) 0.807 12.292 ( -0.410 0.000 -0.275) 0.493 ======================= Grid point 95 (40/48) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.000 0.497 5.906) 5.927 1.921 ( 0.000 -0.986 6.110) 6.189 2.016 ( 0.000 1.641 5.205) 5.457 2.039 ( 0.000 -0.345 5.327) 5.338 2.400 ( 0.000 2.681 10.746) 11.075 2.511 ( 0.000 -6.756 9.788) 11.893 2.884 ( 0.000 1.640 15.550) 15.637 2.920 ( 0.000 -1.324 16.840) 16.892 2.933 ( 0.000 4.838 5.496) 7.322 3.005 ( 0.000 -2.038 3.959) 4.452 3.055 ( 0.000 4.665 10.610) 11.591 3.136 ( 0.000 2.050 9.893) 10.103 3.191 ( 0.000 -2.282 7.242) 7.593 3.200 ( 0.000 -6.171 6.214) 8.758 3.377 ( 0.000 0.375 0.276) 0.466 3.387 ( 0.000 -0.523 -0.149) 0.543 3.481 ( 0.000 1.906 -1.786) 2.613 3.519 ( 0.000 -1.327 -4.683) 4.867 3.552 ( 0.000 0.914 -6.054) 6.123 3.559 ( 0.000 0.369 -6.204) 6.215 3.889 ( 0.000 1.084 -7.456) 7.534 3.912 ( 0.000 -0.711 -8.395) 8.425 4.504 ( 0.000 2.232 9.512) 9.770 4.567 ( 0.000 -2.792 11.303) 11.642 4.738 ( 0.000 0.381 11.729) 11.735 4.742 ( 0.000 0.007 12.921) 12.921 5.057 ( 0.000 0.032 11.824) 11.824 5.060 ( 0.000 -0.171 11.558) 11.560 5.128 ( 0.000 0.384 8.922) 8.930 5.136 ( 0.000 -0.258 8.158) 8.162 7.234 ( 0.000 0.437 -3.197) 3.227 7.246 ( 0.000 -0.518 -3.010) 3.054 7.292 ( 0.000 0.101 -2.377) 2.379 7.294 ( 0.000 -0.059 -2.238) 2.238 7.571 ( 0.000 1.700 -2.285) 2.848 7.588 ( 0.000 0.045 -2.294) 2.294 7.635 ( 0.000 0.648 -2.130) 2.226 7.678 ( 0.000 -2.468 -1.918) 3.126 8.559 ( 0.000 0.734 7.504) 7.540 8.575 ( 0.000 -0.535 7.244) 7.264 8.818 ( 0.000 1.560 5.518) 5.734 8.847 ( 0.000 1.435 -0.494) 1.518 8.855 ( 0.000 -1.332 6.374) 6.512 8.886 ( 0.000 -1.238 -2.254) 2.572 8.894 ( 0.000 -0.255 -1.728) 1.747 8.901 ( 0.000 -0.379 -2.730) 2.756 9.083 ( 0.000 2.800 4.091) 4.957 9.177 ( 0.000 -5.111 4.204) 6.618 9.449 ( 0.000 4.661 3.937) 6.101 9.532 ( 0.000 -2.440 4.066) 4.741 9.544 ( 0.000 2.161 -2.693) 3.453 9.605 ( 0.000 -2.705 -2.212) 3.494 9.804 ( 0.000 2.723 -1.227) 2.987 9.862 ( 0.000 -2.003 -1.243) 2.357 9.971 ( 0.000 0.775 0.187) 0.797 9.993 ( 0.000 -0.952 0.582) 1.116 10.056 ( 0.000 0.582 2.293) 2.366 10.069 ( 0.000 -0.410 2.762) 2.792 10.207 ( 0.000 -0.147 3.123) 3.126 10.210 ( 0.000 -0.435 1.755) 1.808 10.243 ( 0.000 0.559 -0.227) 0.604 10.255 ( 0.000 -0.317 1.072) 1.118 10.409 ( 0.000 1.760 -4.323) 4.667 10.455 ( 0.000 -1.798 -4.199) 4.567 10.473 ( 0.000 0.022 7.240) 7.240 10.475 ( 0.000 -0.115 7.280) 7.281 10.514 ( 0.000 1.496 2.511) 2.923 10.551 ( 0.000 -1.501 5.039) 5.258 10.666 ( 0.000 0.898 -1.635) 1.866 10.682 ( 0.000 -0.432 0.451) 0.625 11.337 ( 0.000 1.003 -7.725) 7.790 11.362 ( 0.000 -0.978 -7.521) 7.584 11.430 ( 0.000 0.484 -6.361) 6.380 11.442 ( 0.000 -0.483 -6.308) 6.326 12.064 ( 0.000 1.186 -1.261) 1.731 12.097 ( 0.000 -1.382 -0.594) 1.504 12.282 ( 0.000 0.641 -0.701) 0.950 12.295 ( 0.000 -0.440 -0.107) 0.453 ======================= Grid point 96 (41/48) ======================= q-point: ( 0.20 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.258 0.509 5.873) 5.901 1.923 ( 0.032 -0.822 5.872) 5.930 2.028 ( 1.130 1.113 5.091) 5.333 2.047 ( 0.632 -0.378 5.161) 5.214 2.409 ( 0.980 2.635 10.932) 11.288 2.506 ( -0.719 -5.392 9.841) 11.245 2.886 ( 0.228 1.365 15.218) 15.281 2.898 ( -0.454 1.572 13.270) 13.371 2.971 ( 1.558 0.509 10.387) 10.516 2.996 ( 0.009 -0.481 8.409) 8.423 3.071 ( 1.205 3.103 8.286) 8.929 3.132 ( -0.534 1.828 8.813) 9.016 3.177 ( -1.325 -1.640 6.241) 6.588 3.191 ( -0.751 -5.253 5.212) 7.438 3.370 ( -0.161 0.020 0.257) 0.304 3.378 ( -0.295 -0.450 -0.967) 1.106 3.466 ( -1.621 2.173 -1.400) 3.051 3.511 ( -1.453 -1.523 -3.852) 4.389 3.587 ( 3.633 0.740 -5.989) 7.044 3.594 ( 3.636 0.111 -7.146) 8.019 3.854 ( -3.441 1.216 -7.430) 8.278 3.880 ( -3.290 -0.895 -8.265) 8.940 4.524 ( 1.990 2.209 9.932) 10.368 4.586 ( 1.703 -2.781 11.290) 11.751 4.714 ( -1.936 1.143 12.315) 12.519 4.735 ( -1.030 -0.640 12.660) 12.718 5.067 ( 0.897 0.081 11.324) 11.359 5.071 ( 1.024 -0.150 11.260) 11.308 5.123 ( -0.504 0.347 9.104) 9.125 5.131 ( -0.494 -0.266 8.471) 8.489 7.240 ( 0.606 0.403 -3.062) 3.148 7.252 ( 0.521 -0.488 -2.873) 2.960 7.288 ( -0.430 0.089 -2.302) 2.344 7.290 ( -0.360 -0.025 -2.396) 2.423 7.575 ( 0.415 1.644 -2.327) 2.879 7.597 ( 0.824 -0.268 -2.320) 2.476 7.626 ( -0.844 0.876 -2.193) 2.508 7.670 ( -0.864 -2.268 -2.013) 3.153 8.556 ( -0.191 0.507 7.453) 7.472 8.571 ( -0.401 -0.626 7.219) 7.257 8.824 ( 0.611 1.314 5.593) 5.777 8.847 ( 0.092 1.127 -0.602) 1.281 8.854 ( -0.145 -0.897 6.475) 6.539 8.878 ( -0.676 -1.252 -2.162) 2.588 8.901 ( 0.752 0.285 -2.322) 2.458 8.910 ( 0.610 -0.463 -2.400) 2.520 9.105 ( 2.082 2.420 4.177) 5.257 9.185 ( 0.623 -4.258 4.360) 6.126 9.443 ( -0.397 3.918 3.955) 5.581 9.516 ( -1.617 -2.149 4.093) 4.898 9.551 ( 0.685 1.782 -2.638) 3.257 9.601 ( -0.362 -2.190 -2.301) 3.197 9.802 ( -0.205 2.113 -1.289) 2.484 9.849 ( -1.310 -1.744 -1.317) 2.548 9.956 ( -1.088 0.672 0.168) 1.290 9.971 ( -1.691 -0.484 0.383) 1.800 10.067 ( 0.715 0.359 2.698) 2.814 10.076 ( 0.471 -0.328 2.969) 3.024 10.201 ( -0.487 -0.182 2.544) 2.597 10.203 ( -0.471 -0.290 2.898) 2.951 10.261 ( 1.485 0.305 -0.844) 1.735 10.269 ( 1.161 -0.160 0.390) 1.235 10.407 ( 0.140 1.384 -2.215) 2.615 10.444 ( -0.517 -1.505 -0.036) 1.592 10.486 ( 0.279 0.343 3.097) 3.128 10.490 ( 0.243 -0.091 3.065) 3.076 10.513 ( 0.813 1.116 4.378) 4.590 10.545 ( -0.190 -1.372 5.811) 5.973 10.664 ( -0.266 0.788 -1.635) 1.834 10.678 ( -0.429 -0.432 0.287) 0.674 11.347 ( 0.985 0.830 -7.608) 7.716 11.368 ( 0.578 -0.835 -7.418) 7.487 11.423 ( -0.672 0.373 -6.465) 6.510 11.433 ( -0.989 -0.349 -6.444) 6.529 12.068 ( 0.357 0.960 -1.152) 1.542 12.094 ( -0.265 -1.119 -0.604) 1.299 12.283 ( 0.125 0.515 -0.670) 0.855 12.294 ( -0.131 -0.362 -0.182) 0.425 ======================= Grid point 97 (42/48) ======================= q-point: ( 0.40 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 0.412 0.287 5.726) 5.748 1.920 ( -0.276 -0.260 5.662) 5.675 2.050 ( 0.901 0.108 4.870) 4.954 2.057 ( 0.208 -0.363 4.881) 4.899 2.439 ( 2.028 1.491 10.884) 11.172 2.480 ( -1.963 -1.754 10.261) 10.594 2.893 ( 0.430 0.944 15.407) 15.442 2.898 ( 0.022 0.889 14.983) 15.009 2.991 ( 1.331 0.327 10.516) 10.605 3.007 ( 0.140 -0.959 11.535) 11.576 3.086 ( 0.313 0.751 8.820) 8.858 3.109 ( -2.011 -0.193 9.684) 9.892 3.158 ( 0.531 -0.043 2.141) 2.206 3.178 ( -0.913 -1.759 3.098) 3.678 3.377 ( 0.851 0.257 -0.063) 0.891 3.388 ( 0.581 -0.595 -1.097) 1.377 3.435 ( -0.478 1.372 -2.174) 2.615 3.468 ( -2.668 -1.187 -3.457) 4.526 3.674 ( 4.974 0.548 -6.539) 8.234 3.684 ( 5.535 -0.228 -7.287) 9.154 3.771 ( -4.901 1.021 -7.179) 8.752 3.793 ( -5.476 -0.776 -7.783) 9.548 4.573 ( 2.871 1.577 10.549) 11.046 4.611 ( -0.134 -1.373 10.800) 10.888 4.682 ( -0.404 0.824 12.992) 13.024 4.705 ( -1.889 -0.956 12.910) 13.082 5.088 ( 1.197 0.187 10.459) 10.529 5.094 ( 1.309 -0.176 10.350) 10.434 5.109 ( -0.961 0.270 9.642) 9.694 5.117 ( -1.005 -0.246 9.283) 9.340 7.256 ( 0.895 0.283 -2.711) 2.869 7.263 ( 0.542 -0.365 -2.500) 2.584 7.276 ( -0.633 0.208 -2.597) 2.681 7.281 ( -0.601 -0.129 -2.520) 2.594 7.587 ( 0.852 1.494 -2.377) 2.933 7.606 ( -1.057 1.067 -2.315) 2.760 7.619 ( 1.350 -0.770 -2.325) 2.797 7.647 ( -1.426 -1.696 -2.201) 3.123 8.555 ( 0.137 -0.045 7.333) 7.335 8.562 ( -0.501 -0.536 7.230) 7.267 8.838 ( 0.691 0.695 6.238) 6.315 8.848 ( -0.380 -0.072 6.554) 6.566 8.853 ( 0.456 0.460 -1.322) 1.472 8.865 ( -0.689 -0.465 -2.286) 2.432 8.915 ( 0.550 0.071 -2.377) 2.440 8.919 ( 0.165 -0.201 -2.399) 2.413 9.152 ( 2.519 1.181 4.379) 5.188 9.187 ( -0.826 -1.536 4.515) 4.840 9.445 ( 0.888 1.422 4.051) 4.384 9.477 ( -2.175 -1.104 4.167) 4.828 9.569 ( 1.111 0.831 -2.601) 2.948 9.589 ( -0.882 -0.737 -2.463) 2.719 9.801 ( 0.367 0.425 -1.363) 1.474 9.820 ( -1.486 -1.061 -1.379) 2.288 9.941 ( -0.358 0.623 0.080) 0.723 9.945 ( -0.787 0.269 0.141) 0.844 10.077 ( 0.389 0.119 3.180) 3.206 10.081 ( 0.020 -0.144 3.256) 3.259 10.194 ( -0.157 -0.222 2.794) 2.808 10.195 ( -0.267 -0.286 3.125) 3.149 10.285 ( 0.788 0.145 -1.311) 1.537 10.287 ( 0.565 0.037 -0.768) 0.954 10.422 ( 1.377 0.607 -1.471) 2.104 10.441 ( -0.050 -0.879 -0.561) 1.044 10.471 ( -1.275 0.251 2.957) 3.230 10.473 ( -1.059 0.155 4.375) 4.504 10.543 ( 1.358 0.247 4.730) 4.927 10.551 ( 0.413 -0.396 5.201) 5.232 10.659 ( -0.023 0.320 -1.380) 1.416 10.667 ( -0.686 -0.257 -0.403) 0.836 11.372 ( 1.524 0.362 -7.297) 7.464 11.383 ( 0.809 -0.489 -7.171) 7.234 11.407 ( -0.971 0.101 -6.727) 6.798 11.408 ( -1.420 0.036 -6.767) 6.914 12.077 ( 0.539 0.349 -0.907) 1.111 12.087 ( -0.482 -0.446 -0.693) 0.955 12.286 ( 0.213 0.205 -0.557) 0.630 12.290 ( -0.216 -0.130 -0.365) 0.443 ======================= Grid point 105 (43/48) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.000 0.000 2.184) 2.184 2.018 ( 0.000 0.000 2.107) 2.107 2.065 ( 0.000 0.000 1.997) 1.997 2.107 ( 0.000 0.000 1.393) 1.393 2.518 ( 0.000 0.000 4.032) 4.032 2.720 ( 0.000 0.000 1.946) 1.946 2.965 ( 0.000 0.000 4.760) 4.760 3.041 ( 0.000 0.000 0.263) 0.263 3.119 ( 0.000 0.000 9.695) 9.695 3.184 ( 0.000 0.000 6.521) 6.521 3.206 ( 0.000 0.000 9.986) 9.986 3.294 ( 0.000 0.000 -0.229) 0.229 3.311 ( 0.000 0.000 3.044) 3.044 3.312 ( 0.000 0.000 -0.533) 0.533 3.357 ( 0.000 0.000 -2.410) 2.410 3.421 ( 0.000 0.000 -2.752) 2.752 3.423 ( 0.000 0.000 -3.550) 3.550 3.439 ( 0.000 0.000 2.384) 2.384 3.468 ( 0.000 0.000 1.805) 1.805 3.473 ( 0.000 0.000 0.588) 0.588 3.726 ( 0.000 0.000 -6.699) 6.699 3.745 ( 0.000 0.000 -7.915) 7.915 4.596 ( 0.000 0.000 3.116) 3.116 4.771 ( 0.000 0.000 4.087) 4.087 4.859 ( 0.000 0.000 3.095) 3.095 4.916 ( 0.000 0.000 4.503) 4.503 5.215 ( 0.000 0.000 4.080) 4.080 5.223 ( 0.000 0.000 4.546) 4.546 5.241 ( 0.000 0.000 2.703) 2.703 5.246 ( 0.000 0.000 3.261) 3.261 7.183 ( 0.000 0.000 -1.278) 1.278 7.211 ( 0.000 0.000 -1.219) 1.219 7.255 ( 0.000 0.000 -0.994) 0.994 7.264 ( 0.000 0.000 -0.855) 0.855 7.517 ( 0.000 0.000 -0.658) 0.658 7.559 ( 0.000 0.000 -0.643) 0.643 7.605 ( 0.000 0.000 -0.627) 0.627 7.689 ( 0.000 0.000 -0.545) 0.545 8.657 ( 0.000 0.000 3.064) 3.064 8.678 ( 0.000 0.000 2.562) 2.562 8.797 ( 0.000 0.000 -0.596) 0.596 8.851 ( 0.000 0.000 -1.181) 1.181 8.865 ( 0.000 0.000 -1.128) 1.128 8.869 ( 0.000 0.000 -1.018) 1.018 8.900 ( 0.000 0.000 2.486) 2.486 8.978 ( 0.000 0.000 2.694) 2.694 9.108 ( 0.000 0.000 1.602) 1.602 9.348 ( 0.000 0.000 1.789) 1.789 9.401 ( 0.000 0.000 1.555) 1.555 9.478 ( 0.000 0.000 -1.091) 1.091 9.619 ( 0.000 0.000 -0.740) 0.740 9.622 ( 0.000 0.000 1.857) 1.857 9.738 ( 0.000 0.000 -0.803) 0.803 9.865 ( 0.000 0.000 -0.650) 0.650 9.959 ( 0.000 0.000 -0.138) 0.138 10.013 ( 0.000 0.000 0.079) 0.079 10.074 ( 0.000 0.000 0.529) 0.529 10.115 ( 0.000 0.000 1.097) 1.097 10.226 ( 0.000 0.000 -0.128) 0.128 10.234 ( 0.000 0.000 0.815) 0.815 10.284 ( 0.000 0.000 0.637) 0.637 10.285 ( 0.000 0.000 3.448) 3.448 10.319 ( 0.000 0.000 -2.111) 2.111 10.392 ( 0.000 0.000 -3.705) 3.705 10.496 ( 0.000 0.000 -0.415) 0.415 10.564 ( 0.000 0.000 0.111) 0.111 10.592 ( 0.000 0.000 3.709) 3.709 10.629 ( 0.000 0.000 2.333) 2.333 10.712 ( 0.000 0.000 4.945) 4.945 10.757 ( 0.000 0.000 3.951) 3.951 11.187 ( 0.000 0.000 -5.053) 5.053 11.247 ( 0.000 0.000 -4.540) 4.540 11.320 ( 0.000 0.000 -3.381) 3.381 11.349 ( 0.000 0.000 -3.194) 3.194 12.030 ( 0.000 0.000 -0.512) 0.512 12.115 ( 0.000 0.000 -0.002) 0.002 12.258 ( 0.000 0.000 -0.389) 0.389 12.302 ( 0.000 0.000 0.067) 0.067 ======================= Grid point 106 (44/48) ======================= q-point: ( 0.20 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.341 0.000 2.221) 2.247 2.013 ( -0.449 0.000 2.121) 2.168 2.080 ( 1.388 0.000 1.747) 2.231 2.112 ( 0.437 0.000 1.324) 1.394 2.529 ( 1.237 0.000 4.054) 4.238 2.693 ( -2.624 0.000 2.432) 3.578 3.008 ( 4.265 0.000 5.336) 6.831 3.071 ( 3.086 0.000 1.027) 3.252 3.118 ( -0.149 0.000 9.259) 9.260 3.162 ( -1.648 0.000 5.228) 5.482 3.217 ( 0.986 0.000 8.229) 8.288 3.288 ( -0.901 0.000 -0.196) 0.922 3.297 ( -1.606 0.000 3.259) 3.634 3.307 ( -0.577 0.000 3.349) 3.398 3.343 ( -0.596 0.000 -1.583) 1.691 3.402 ( -3.363 0.000 -0.178) 3.368 3.422 ( 0.565 0.000 0.165) 0.588 3.450 ( -2.189 0.000 -0.799) 2.330 3.474 ( 1.526 0.000 -2.377) 2.825 3.488 ( 4.355 0.000 -2.757) 5.154 3.692 ( -3.087 0.000 -6.403) 7.108 3.726 ( -2.162 0.000 -7.013) 7.339 4.623 ( 2.677 0.000 3.287) 4.239 4.791 ( 1.958 0.000 4.046) 4.495 4.833 ( -2.498 0.000 3.374) 4.198 4.908 ( -0.865 0.000 4.269) 4.356 5.220 ( 0.410 0.000 3.929) 3.951 5.226 ( 0.253 0.000 4.281) 4.289 5.242 ( 0.013 0.000 2.918) 2.918 5.245 ( -0.090 0.000 3.387) 3.388 7.191 ( 0.823 0.000 -1.235) 1.484 7.217 ( 0.659 0.000 -1.167) 1.340 7.254 ( -0.193 0.000 -0.977) 0.996 7.257 ( -0.747 0.000 -0.900) 1.170 7.521 ( 0.484 0.000 -0.678) 0.833 7.571 ( 1.188 0.000 -0.651) 1.355 7.592 ( -1.225 0.000 -0.652) 1.388 7.676 ( -1.292 0.000 -0.572) 1.413 8.657 ( 0.055 0.000 3.005) 3.006 8.675 ( -0.252 0.000 2.580) 2.592 8.800 ( 0.331 0.000 -0.700) 0.775 8.852 ( -0.918 0.000 -1.110) 1.440 8.862 ( 0.899 0.000 -1.133) 1.446 8.878 ( 0.466 0.000 -0.986) 1.091 8.908 ( 0.810 0.000 2.515) 2.643 8.968 ( -0.920 0.000 2.652) 2.807 9.136 ( 2.638 0.000 1.633) 3.103 9.327 ( -2.133 0.000 1.777) 2.776 9.425 ( 2.386 0.000 1.612) 2.879 9.489 ( 1.200 0.000 -1.065) 1.605 9.604 ( -1.894 0.000 1.837) 2.639 9.605 ( -1.488 0.000 -0.788) 1.683 9.748 ( 0.967 0.000 -0.760) 1.230 9.850 ( -1.506 0.000 -0.668) 1.647 9.943 ( -1.277 0.000 -0.149) 1.285 9.978 ( -2.562 0.000 -0.070) 2.563 10.099 ( 1.684 0.000 0.948) 1.932 10.125 ( 0.713 0.000 1.236) 1.427 10.230 ( 0.455 0.000 -0.037) 0.456 10.241 ( 0.621 0.000 0.661) 0.907 10.279 ( -0.618 0.000 2.151) 2.238 10.280 ( -0.411 0.000 1.229) 1.296 10.331 ( 1.204 0.000 -2.095) 2.416 10.394 ( 0.059 0.000 -3.525) 3.526 10.495 ( 0.032 0.000 -0.160) 0.163 10.551 ( -1.137 0.000 0.367) 1.195 10.608 ( 1.390 0.000 3.396) 3.669 10.644 ( 1.504 0.000 2.521) 2.936 10.700 ( -1.192 0.000 4.791) 4.937 10.749 ( -0.907 0.000 3.690) 3.800 11.203 ( 1.623 0.000 -4.797) 5.065 11.254 ( 0.676 0.000 -4.400) 4.451 11.313 ( -0.735 0.000 -3.466) 3.543 11.334 ( -1.497 0.000 -3.321) 3.643 12.038 ( 0.844 0.000 -0.460) 0.961 12.107 ( -0.798 0.000 -0.047) 0.800 12.263 ( 0.498 0.000 -0.338) 0.602 12.299 ( -0.372 0.000 0.030) 0.374 ======================= Grid point 107 (45/48) ======================= q-point: ( 0.40 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 0.591 0.000 2.221) 2.298 2.002 ( -0.655 0.000 2.165) 2.262 2.107 ( 1.133 0.000 1.350) 1.762 2.118 ( -0.013 0.000 1.228) 1.228 2.568 ( 2.780 0.000 3.903) 4.792 2.631 ( -3.583 0.000 3.305) 4.875 3.101 ( 3.293 0.000 8.209) 8.845 3.115 ( -0.093 0.000 8.248) 8.248 3.148 ( 2.774 0.000 4.587) 5.360 3.154 ( 4.493 0.000 2.281) 5.039 3.224 ( -1.934 0.000 5.924) 6.232 3.248 ( -3.213 0.000 5.474) 6.347 3.268 ( -0.968 0.000 0.518) 1.098 3.269 ( -2.902 0.000 4.866) 5.666 3.338 ( 0.058 0.000 -3.148) 3.148 3.348 ( -1.313 0.000 -4.567) 4.752 3.412 ( -0.983 0.000 -0.988) 1.394 3.415 ( -0.831 0.000 2.953) 3.068 3.535 ( 4.236 0.000 -5.851) 7.224 3.579 ( 4.803 0.000 -3.449) 5.913 3.619 ( -4.342 0.000 -5.961) 7.375 3.665 ( -4.022 0.000 -5.092) 6.489 4.691 ( 4.102 0.000 3.558) 5.430 4.770 ( -3.938 0.000 3.620) 5.349 4.837 ( 2.542 0.000 4.006) 4.745 4.881 ( -1.950 0.000 4.058) 4.503 5.228 ( 0.408 0.000 3.500) 3.524 5.231 ( 0.181 0.000 3.582) 3.587 5.241 ( -0.044 0.000 3.544) 3.544 5.242 ( -0.186 0.000 3.770) 3.775 7.212 ( 1.286 0.000 -1.123) 1.707 7.233 ( 0.866 0.000 -1.061) 1.369 7.237 ( -1.248 0.000 -0.989) 1.592 7.247 ( -0.558 0.000 -0.994) 1.140 7.536 ( 1.103 0.000 -0.708) 1.311 7.563 ( -1.575 0.000 -0.695) 1.722 7.603 ( 2.000 0.000 -0.658) 2.105 7.643 ( -2.056 0.000 -0.625) 2.149 8.660 ( 0.318 0.000 2.851) 2.869 8.668 ( -0.462 0.000 2.678) 2.717 8.812 ( 0.892 0.000 -0.873) 1.248 8.832 ( -1.123 0.000 -1.021) 1.518 8.878 ( 0.644 0.000 -1.033) 1.217 8.883 ( 0.071 0.000 -0.973) 0.975 8.927 ( 1.124 0.000 2.536) 2.774 8.949 ( -1.056 0.000 2.586) 2.793 9.199 ( 3.756 0.000 1.677) 4.113 9.271 ( -3.558 0.000 1.736) 3.959 9.484 ( 3.597 0.000 1.733) 3.993 9.522 ( 2.107 0.000 -0.951) 2.311 9.553 ( -3.271 0.000 1.760) 3.714 9.566 ( -2.333 0.000 -0.897) 2.500 9.775 ( 1.815 0.000 -0.712) 1.950 9.814 ( -2.109 0.000 -0.696) 2.221 9.925 ( -0.329 0.000 -0.174) 0.372 9.936 ( -1.502 0.000 -0.159) 1.511 10.125 ( 0.902 0.000 1.442) 1.701 10.133 ( 0.023 0.000 1.490) 1.490 10.244 ( 0.894 0.000 0.354) 0.962 10.255 ( 0.804 0.000 0.564) 0.982 10.263 ( -1.021 0.000 1.102) 1.502 10.270 ( -0.682 0.000 0.869) 1.105 10.361 ( 1.662 0.000 -2.381) 2.904 10.387 ( -0.902 0.000 -3.042) 3.173 10.503 ( 0.878 0.000 0.256) 0.915 10.526 ( -1.386 0.000 0.373) 1.435 10.639 ( 1.698 0.000 3.566) 3.950 10.671 ( -1.679 0.000 4.233) 4.554 10.681 ( 2.201 0.000 2.896) 3.637 10.722 ( -1.856 0.000 3.248) 3.741 11.245 ( 2.562 0.000 -4.235) 4.950 11.272 ( 1.128 0.000 -4.065) 4.218 11.294 ( -1.686 0.000 -3.708) 4.074 11.295 ( -1.961 0.000 -3.690) 4.178 12.060 ( 1.338 0.000 -0.326) 1.377 12.086 ( -1.310 0.000 -0.168) 1.320 12.275 ( 0.738 0.000 -0.213) 0.768 12.289 ( -0.661 0.000 -0.072) 0.665 ======================= Grid point 110 (46/48) ======================= q-point: ( 0.00 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 0.000 0.711 2.282) 2.390 2.006 ( 0.000 -0.849 2.340) 2.489 2.080 ( 0.000 1.019 1.542) 1.849 2.101 ( 0.000 -0.609 1.337) 1.470 2.548 ( 0.000 2.708 4.040) 4.864 2.641 ( 0.000 -4.908 3.415) 5.979 3.007 ( 0.000 2.114 2.397) 3.196 3.036 ( 0.000 -0.519 0.715) 0.884 3.137 ( 0.000 1.498 9.427) 9.545 3.180 ( 0.000 -1.910 9.518) 9.708 3.215 ( 0.000 2.517 5.273) 5.843 3.275 ( 0.000 -1.849 1.647) 2.476 3.300 ( 0.000 -0.605 1.839) 1.936 3.300 ( 0.000 -0.539 0.009) 0.539 3.369 ( 0.000 0.824 0.154) 0.838 3.397 ( 0.000 -1.750 2.730) 3.243 3.426 ( 0.000 0.328 -2.952) 2.970 3.428 ( 0.000 0.244 -3.526) 3.534 3.489 ( 0.000 0.993 0.467) 1.097 3.496 ( 0.000 0.667 0.829) 1.064 3.731 ( 0.000 0.393 -7.143) 7.153 3.741 ( 0.000 -0.347 -7.742) 7.750 4.629 ( 0.000 2.746 3.195) 4.213 4.711 ( 0.000 -3.823 3.504) 5.186 4.888 ( 0.000 1.446 3.791) 4.057 4.910 ( 0.000 -0.516 4.318) 4.349 5.216 ( 0.000 0.095 4.169) 4.170 5.220 ( 0.000 -0.197 4.359) 4.363 5.244 ( 0.000 0.146 2.915) 2.919 5.246 ( 0.000 -0.033 3.151) 3.151 7.189 ( 0.000 0.529 -1.253) 1.361 7.203 ( 0.000 -0.566 -1.220) 1.344 7.258 ( 0.000 0.175 -0.967) 0.983 7.262 ( 0.000 -0.156 -0.893) 0.907 7.543 ( 0.000 1.663 -0.664) 1.791 7.561 ( 0.000 0.006 -0.655) 0.655 7.609 ( 0.000 0.773 -0.600) 0.978 7.655 ( 0.000 -2.518 -0.559) 2.579 8.663 ( 0.000 0.445 2.891) 2.925 8.673 ( 0.000 -0.379 2.635) 2.662 8.811 ( 0.000 1.146 -0.740) 1.364 8.843 ( 0.000 -1.233 -1.095) 1.649 8.859 ( 0.000 -0.070 -0.935) 0.937 8.862 ( 0.000 -0.178 -1.045) 1.060 8.922 ( 0.000 1.664 2.525) 3.024 8.961 ( 0.000 -1.421 2.637) 2.995 9.141 ( 0.000 2.857 1.634) 3.292 9.237 ( 0.000 -5.198 1.677) 5.462 9.504 ( 0.000 3.636 0.714) 3.706 9.509 ( 0.000 3.442 -0.098) 3.444 9.571 ( 0.000 -2.985 -0.682) 3.062 9.593 ( 0.000 -2.583 1.516) 2.995 9.785 ( 0.000 2.875 -0.613) 2.940 9.843 ( 0.000 -1.879 -0.596) 1.971 9.971 ( 0.000 0.955 -0.077) 0.958 9.997 ( 0.000 -1.149 0.029) 1.149 10.083 ( 0.000 0.781 0.604) 0.988 10.104 ( 0.000 -0.855 0.867) 1.217 10.228 ( 0.000 0.165 -0.024) 0.166 10.232 ( 0.000 -0.151 0.495) 0.518 10.282 ( 0.000 -0.091 1.687) 1.689 10.283 ( 0.000 -0.147 3.071) 3.075 10.340 ( 0.000 1.528 -2.626) 3.038 10.376 ( 0.000 -1.288 -3.397) 3.633 10.513 ( 0.000 1.325 -0.508) 1.419 10.547 ( 0.000 -1.345 -0.295) 1.377 10.599 ( 0.000 0.577 3.712) 3.756 10.616 ( 0.000 -0.820 3.257) 3.359 10.729 ( 0.000 1.063 4.330) 4.459 10.750 ( 0.000 -0.636 3.996) 4.046 11.202 ( 0.000 1.179 -4.931) 5.070 11.232 ( 0.000 -1.177 -4.679) 4.824 11.328 ( 0.000 0.565 -3.318) 3.366 11.342 ( 0.000 -0.538 -3.229) 3.273 12.048 ( 0.000 1.467 -0.429) 1.528 12.089 ( 0.000 -1.823 -0.197) 1.834 12.273 ( 0.000 1.039 -0.210) 1.060 12.294 ( 0.000 -0.685 -0.006) 0.685 ======================= Grid point 111 (47/48) ======================= q-point: ( 0.20 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.175 0.581 2.256) 2.336 2.004 ( -0.202 -0.683 2.248) 2.359 2.090 ( 0.934 0.718 1.489) 1.899 2.106 ( 0.487 -0.531 1.308) 1.494 2.558 ( 1.003 2.488 4.017) 4.830 2.637 ( -0.593 -3.824 3.433) 5.173 3.038 ( 3.168 1.668 3.502) 5.008 3.064 ( 2.817 -0.632 1.829) 3.417 3.138 ( 0.200 1.670 8.644) 8.806 3.180 ( -0.616 -0.571 8.576) 8.617 3.199 ( -0.509 0.903 3.817) 3.955 3.257 ( -1.562 -2.377 1.479) 3.206 3.297 ( -0.766 -0.093 1.653) 1.824 3.300 ( -0.358 -0.364 2.994) 3.038 3.350 ( -1.284 0.584 0.367) 1.458 3.373 ( -1.996 -1.459 1.255) 2.772 3.442 ( 0.221 1.115 -0.388) 1.201 3.458 ( -1.248 0.092 -0.050) 1.252 3.484 ( 2.069 0.530 -3.184) 3.834 3.492 ( 1.905 0.142 -3.202) 3.729 3.701 ( -2.818 0.690 -6.656) 7.261 3.718 ( -2.365 -0.620 -6.948) 7.366 4.654 ( 2.424 2.551 3.326) 4.842 4.729 ( 1.648 -3.550 3.514) 5.260 4.871 ( -1.531 1.698 3.944) 4.559 4.900 ( -1.120 -0.754 4.197) 4.408 5.219 ( 0.254 0.041 3.986) 3.994 5.223 ( 0.246 -0.232 3.997) 4.012 5.244 ( 0.027 0.205 3.259) 3.266 5.247 ( 0.064 -0.001 3.266) 3.267 7.197 ( 0.780 0.500 -1.209) 1.523 7.210 ( 0.703 -0.538 -1.170) 1.467 7.255 ( -0.330 0.072 -0.962) 1.019 7.256 ( -0.585 -0.034 -0.927) 1.096 7.546 ( 0.365 1.630 -0.679) 1.804 7.568 ( 0.794 -0.311 -0.667) 1.083 7.600 ( -0.932 0.981 -0.625) 1.490 7.645 ( -0.977 -2.326 -0.589) 2.590 8.659 ( -0.259 0.277 2.867) 2.892 8.669 ( -0.379 -0.473 2.657) 2.726 8.811 ( 0.080 0.925 -0.808) 1.231 8.837 ( -0.536 -1.107 -1.034) 1.607 8.866 ( 0.744 0.258 -1.044) 1.308 8.873 ( 0.662 -0.314 -0.989) 1.231 8.926 ( 0.468 1.399 2.555) 2.950 8.958 ( -0.322 -0.982 2.621) 2.817 9.163 ( 2.171 2.490 1.650) 3.693 9.246 ( 0.757 -4.373 1.709) 4.756 9.501 ( -0.297 3.951 1.658) 4.295 9.514 ( 0.657 2.033 -1.007) 2.362 9.567 ( -0.474 -2.451 -0.508) 2.547 9.578 ( -1.514 -2.309 1.340) 3.070 9.781 ( -0.266 2.227 -0.634) 2.330 9.829 ( -1.371 -1.644 -0.619) 2.228 9.956 ( -1.151 0.848 -0.091) 1.433 9.972 ( -1.876 -0.482 -0.036) 1.937 10.102 ( 1.321 0.322 0.888) 1.624 10.115 ( 0.828 -0.702 1.015) 1.487 10.233 ( 0.432 0.179 0.232) 0.522 10.238 ( 0.491 -0.216 0.593) 0.799 10.279 ( -0.387 -0.042 2.604) 2.633 10.279 ( -0.295 -0.061 0.958) 1.005 10.348 ( 0.780 1.282 -2.465) 2.886 10.379 ( 0.269 -1.157 -3.178) 3.393 10.509 ( -0.349 1.092 -0.263) 1.177 10.537 ( -0.890 -1.117 -0.089) 1.431 10.614 ( 1.395 0.550 3.617) 3.915 10.631 ( 1.443 -0.840 3.353) 3.746 10.718 ( -1.046 1.142 4.069) 4.354 10.741 ( -0.955 -0.694 3.739) 3.921 11.215 ( 1.344 0.972 -4.711) 4.995 11.241 ( 0.867 -1.012 -4.516) 4.708 11.319 ( -0.900 0.433 -3.414) 3.557 11.329 ( -1.274 -0.380 -3.345) 3.600 12.053 ( 0.509 1.203 -0.385) 1.361 12.087 ( -0.274 -1.467 -0.192) 1.505 12.275 ( 0.162 0.829 -0.205) 0.870 12.292 ( -0.234 -0.574 -0.034) 0.621 ======================= Grid point 112 (48/48) ======================= q-point: ( 0.40 0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 0.297 0.220 2.187) 2.218 1.999 ( -0.321 -0.261 2.160) 2.200 2.108 ( 0.728 0.125 1.351) 1.539 2.114 ( 0.144 -0.306 1.279) 1.323 2.585 ( 1.668 1.304 3.875) 4.416 2.616 ( -1.483 -1.172 3.610) 4.075 3.116 ( 3.747 0.836 7.089) 8.062 3.126 ( 2.172 0.322 7.455) 7.772 3.155 ( 2.378 0.729 4.301) 4.968 3.164 ( 0.463 1.342 5.655) 5.830 3.202 ( -0.276 -1.581 3.923) 4.238 3.224 ( -2.188 -2.130 3.426) 4.589 3.260 ( -2.533 0.097 3.751) 4.528 3.267 ( -2.885 -0.313 4.042) 4.976 3.333 ( -0.346 -0.159 -3.911) 3.930 3.338 ( -0.957 -0.545 -4.241) 4.382 3.423 ( -0.881 0.559 1.089) 1.508 3.425 ( -1.128 0.393 1.720) 2.094 3.548 ( 4.219 0.960 -5.395) 6.915 3.569 ( 4.435 -0.739 -4.278) 6.206 3.633 ( -4.040 0.982 -5.642) 7.008 3.655 ( -3.994 -0.783 -5.267) 6.656 4.711 ( 3.129 1.600 3.539) 4.987 4.751 ( -0.283 -1.517 3.545) 3.866 4.847 ( -0.186 0.870 4.081) 4.177 4.870 ( -1.828 -0.880 4.083) 4.559 5.224 ( 0.243 -0.107 3.542) 3.552 5.226 ( 0.059 -0.257 3.416) 3.426 5.245 ( 0.112 0.258 3.775) 3.786 5.247 ( -0.055 0.122 3.651) 3.653 7.217 ( 1.182 0.396 -1.095) 1.659 7.227 ( 0.919 -0.420 -1.049) 1.457 7.240 ( -1.020 0.213 -1.012) 1.453 7.245 ( -0.735 -0.178 -1.003) 1.256 7.558 ( 0.848 1.534 -0.697) 1.886 7.578 ( -1.151 1.190 -0.672) 1.786 7.591 ( 1.387 -0.879 -0.680) 1.777 7.620 ( -1.540 -1.771 -0.647) 2.435 8.656 ( 0.026 -0.123 2.804) 2.806 8.661 ( -0.410 -0.453 2.720) 2.788 8.816 ( 0.432 0.358 -0.907) 1.066 8.826 ( -0.581 -0.430 -0.981) 1.219 8.879 ( 0.506 0.102 -1.059) 1.178 8.882 ( 0.233 -0.108 -1.021) 1.053 8.938 ( 0.650 0.716 2.592) 2.767 8.949 ( -0.541 -0.144 2.599) 2.659 9.213 ( 2.639 1.232 1.691) 3.368 9.249 ( -0.840 -1.596 1.728) 2.498 9.505 ( 1.006 1.467 1.742) 2.490 9.532 ( 0.989 0.754 -0.757) 1.456 9.538 ( -1.982 -1.090 1.526) 2.729 9.555 ( -1.004 -0.887 -0.963) 1.649 9.780 ( 0.344 0.517 -0.653) 0.901 9.799 ( -1.501 -0.967 -0.646) 1.899 9.940 ( -0.390 0.768 -0.126) 0.870 9.944 ( -0.902 0.369 -0.106) 0.980 10.122 ( 0.676 -0.096 1.248) 1.423 10.126 ( 0.202 -0.437 1.258) 1.347 10.243 ( 0.563 0.019 1.342) 1.455 10.247 ( 0.304 -0.334 1.523) 1.588 10.270 ( -0.367 0.246 0.406) 0.600 10.272 ( -0.427 0.076 -0.184) 0.471 10.367 ( 1.051 0.539 -2.395) 2.671 10.381 ( -0.265 -0.508 -2.765) 2.823 10.506 ( 0.175 0.320 0.192) 0.412 10.518 ( -0.989 -0.604 0.213) 1.178 10.646 ( 1.819 0.632 3.764) 4.228 10.663 ( 1.185 -0.638 3.975) 4.197 10.695 ( -0.818 0.892 3.100) 3.328 10.714 ( -1.707 -0.640 3.202) 3.685 11.249 ( 2.015 0.406 -4.228) 4.701 11.262 ( 1.163 -0.622 -4.147) 4.352 11.296 ( -1.333 0.126 -3.679) 3.916 11.297 ( -1.820 0.075 -3.667) 4.094 12.065 ( 0.726 0.460 -0.288) 0.906 12.078 ( -0.584 -0.564 -0.210) 0.839 12.279 ( 0.322 0.314 -0.174) 0.482 12.286 ( -0.364 -0.226 -0.104) 0.441 =================== 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 3/17550 10.0 192.235 95.294 379.674 0.000 0.000 0.000 3/17550 20.0 75.393 36.683 324.124 0.000 0.000 0.000 3/17550 30.0 43.216 22.520 256.075 0.000 0.000 0.000 3/17550 40.0 29.498 16.275 210.860 0.000 0.000 0.000 3/17550 50.0 22.254 12.737 177.294 0.000 0.000 0.000 3/17550 60.0 17.803 10.413 150.471 0.000 0.000 0.000 3/17550 70.0 14.773 8.746 128.572 0.000 0.000 0.000 3/17550 80.0 12.570 7.488 110.737 0.000 0.000 0.000 3/17550 90.0 10.898 6.511 96.289 0.000 0.000 0.000 3/17550 100.0 9.592 5.737 84.598 0.000 0.000 0.000 3/17550 110.0 8.548 5.112 75.099 0.000 0.000 0.000 3/17550 120.0 7.699 4.602 67.323 0.000 0.000 0.000 3/17550 130.0 6.998 4.179 60.896 0.000 0.000 0.000 3/17550 140.0 6.410 3.825 55.529 0.000 0.000 0.000 3/17550 150.0 5.912 3.525 50.999 0.000 0.000 0.000 3/17550 160.0 5.485 3.267 47.137 0.000 0.000 0.000 3/17550 170.0 5.115 3.045 43.812 0.000 0.000 0.000 3/17550 180.0 4.792 2.850 40.924 0.000 0.000 0.000 3/17550 190.0 4.508 2.679 38.394 0.000 0.000 0.000 3/17550 200.0 4.255 2.528 36.162 0.000 0.000 0.000 3/17550 210.0 4.030 2.393 34.179 0.000 0.000 0.000 3/17550 220.0 3.828 2.272 32.405 0.000 0.000 0.000 3/17550 230.0 3.645 2.163 30.810 0.000 0.000 0.000 3/17550 240.0 3.480 2.064 29.368 0.000 0.000 0.000 3/17550 250.0 3.329 1.973 28.058 0.000 0.000 0.000 3/17550 260.0 3.191 1.891 26.862 0.000 0.000 0.000 3/17550 270.0 3.063 1.815 25.767 0.000 0.000 0.000 3/17550 280.0 2.946 1.745 24.759 0.000 0.000 0.000 3/17550 290.0 2.838 1.681 23.830 0.000 0.000 0.000 3/17550 300.0 2.738 1.621 22.969 0.000 0.000 0.000 3/17550 310.0 2.644 1.565 22.170 0.000 0.000 0.000 3/17550 320.0 2.557 1.513 21.425 0.000 0.000 0.000 3/17550 330.0 2.475 1.465 20.731 0.000 0.000 0.000 3/17550 340.0 2.399 1.420 20.081 0.000 0.000 0.000 3/17550 350.0 2.327 1.377 19.471 0.000 0.000 0.000 3/17550 360.0 2.260 1.337 18.898 0.000 0.000 0.000 3/17550 370.0 2.196 1.299 18.359 0.000 0.000 0.000 3/17550 380.0 2.136 1.263 17.850 0.000 0.000 0.000 3/17550 390.0 2.079 1.230 17.369 0.000 0.000 0.000 3/17550 400.0 2.025 1.198 16.914 0.000 0.000 0.000 3/17550 410.0 1.974 1.167 16.483 0.000 0.000 0.000 3/17550 420.0 1.925 1.139 16.073 0.000 0.000 0.000 3/17550 430.0 1.879 1.111 15.684 0.000 0.000 0.000 3/17550 440.0 1.835 1.085 15.313 0.000 0.000 0.000 3/17550 450.0 1.793 1.060 14.960 0.000 0.000 0.000 3/17550 460.0 1.753 1.037 14.623 0.000 0.000 0.000 3/17550 470.0 1.715 1.014 14.302 0.000 0.000 0.000 3/17550 480.0 1.678 0.992 13.994 0.000 0.000 0.000 3/17550 490.0 1.643 0.971 13.699 0.000 0.000 0.000 3/17550 500.0 1.610 0.951 13.417 0.000 0.000 0.000 3/17550 510.0 1.577 0.932 13.146 0.000 0.000 0.000 3/17550 520.0 1.546 0.914 12.886 0.000 0.000 0.000 3/17550 530.0 1.517 0.896 12.637 0.000 0.000 0.000 3/17550 540.0 1.488 0.879 12.397 0.000 0.000 0.000 3/17550 550.0 1.460 0.863 12.166 0.000 0.000 0.000 3/17550 560.0 1.434 0.847 11.943 0.000 0.000 0.000 3/17550 570.0 1.408 0.832 11.729 0.000 0.000 0.000 3/17550 580.0 1.383 0.818 11.522 0.000 0.000 0.000 3/17550 590.0 1.360 0.804 11.323 0.000 0.000 0.000 3/17550 600.0 1.337 0.790 11.130 0.000 0.000 0.000 3/17550 610.0 1.314 0.777 10.944 0.000 0.000 0.000 3/17550 620.0 1.293 0.764 10.765 0.000 0.000 0.000 3/17550 630.0 1.272 0.752 10.591 0.000 0.000 0.000 3/17550 640.0 1.252 0.740 10.422 0.000 0.000 0.000 3/17550 650.0 1.232 0.728 10.259 0.000 0.000 0.000 3/17550 660.0 1.213 0.717 10.101 0.000 0.000 0.000 3/17550 670.0 1.195 0.706 9.948 0.000 0.000 0.000 3/17550 680.0 1.177 0.696 9.799 0.000 0.000 0.000 3/17550 690.0 1.160 0.686 9.655 0.000 0.000 0.000 3/17550 700.0 1.143 0.676 9.515 0.000 0.000 0.000 3/17550 710.0 1.127 0.666 9.379 0.000 0.000 0.000 3/17550 720.0 1.111 0.657 9.247 0.000 0.000 0.000 3/17550 730.0 1.096 0.648 9.119 0.000 0.000 0.000 3/17550 740.0 1.081 0.639 8.994 0.000 0.000 0.000 3/17550 750.0 1.066 0.630 8.873 0.000 0.000 0.000 3/17550 760.0 1.052 0.622 8.755 0.000 0.000 0.000 3/17550 770.0 1.038 0.614 8.640 0.000 0.000 0.000 3/17550 780.0 1.025 0.606 8.528 0.000 0.000 0.000 3/17550 790.0 1.012 0.598 8.419 0.000 0.000 0.000 3/17550 800.0 0.999 0.590 8.312 0.000 0.000 0.000 3/17550 810.0 0.987 0.583 8.209 0.000 0.000 0.000 3/17550 820.0 0.974 0.576 8.108 0.000 0.000 0.000 3/17550 830.0 0.963 0.569 8.009 0.000 0.000 0.000 3/17550 840.0 0.951 0.562 7.913 0.000 0.000 0.000 3/17550 850.0 0.940 0.555 7.819 0.000 0.000 0.000 3/17550 860.0 0.929 0.549 7.727 0.000 0.000 0.000 3/17550 870.0 0.918 0.543 7.637 0.000 0.000 0.000 3/17550 880.0 0.908 0.536 7.550 0.000 0.000 0.000 3/17550 890.0 0.897 0.530 7.464 0.000 0.000 0.000 3/17550 900.0 0.887 0.524 7.381 0.000 0.000 0.000 3/17550 910.0 0.877 0.518 7.299 0.000 0.000 0.000 3/17550 920.0 0.868 0.513 7.219 0.000 0.000 0.000 3/17550 930.0 0.858 0.507 7.141 0.000 0.000 0.000 3/17550 940.0 0.849 0.502 7.064 0.000 0.000 0.000 3/17550 950.0 0.840 0.497 6.990 0.000 0.000 0.000 3/17550 960.0 0.831 0.491 6.916 0.000 0.000 0.000 3/17550 970.0 0.823 0.486 6.845 0.000 0.000 0.000 3/17550 980.0 0.814 0.481 6.774 0.000 0.000 0.000 3/17550 990.0 0.806 0.476 6.705 0.000 0.000 0.000 3/17550 1000.0 0.798 0.472 6.638 0.000 0.000 0.000 3/17550 Thermal conductivity related properties were written into "kappa-m5315.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:30:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|