----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:34:03]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 7.266420730000000 Atomic positions (fractional): *1 Pb 0.33333333333333 0.66666666666667 0.00408973750834 207.200 2 Pb 0.66666666666667 0.33333333333333 0.50408973750834 207.200 3 Pb 0.66666666666667 0.33333333333333 0.99591026249166 207.200 4 Pb 0.33333333333333 0.66666666666667 0.49591026249166 207.200 *5 Pb 0.25349229117242 0.00781838403135 0.25000000000000 207.200 6 Pb 0.24567390714107 0.25349229117242 0.75000000000000 207.200 7 Pb 0.00781838403135 0.75432609285893 0.75000000000000 207.200 8 Pb 0.99218161596865 0.24567390714107 0.25000000000000 207.200 9 Pb 0.75432609285893 0.74650770882758 0.25000000000000 207.200 10 Pb 0.74650770882758 0.99218161596865 0.75000000000000 207.200 *11 P 0.40886344636589 0.37635416421065 0.25000000000000 30.974 12 P 0.03250928215523 0.40886344636589 0.75000000000000 30.974 13 P 0.37635416421065 0.96749071784477 0.75000000000000 30.974 14 P 0.62364583578934 0.03250928215523 0.25000000000000 30.974 15 P 0.96749071784477 0.59113655363411 0.25000000000000 30.974 16 P 0.59113655363411 0.62364583578934 0.75000000000000 30.974 *17 O 0.33932775025265 0.48411072060330 0.25000000000000 15.999 18 O 0.85521702964935 0.33932775025265 0.75000000000000 15.999 19 O 0.48411072060330 0.14478297035065 0.75000000000000 15.999 20 O 0.51588927939670 0.85521702964935 0.25000000000000 15.999 21 O 0.14478297035065 0.66067224974735 0.25000000000000 15.999 22 O 0.66067224974735 0.51588927939670 0.75000000000000 15.999 *23 O 0.59051964391788 0.47356018921315 0.25000000000000 15.999 24 O 0.11695945470473 0.59051964391788 0.75000000000000 15.999 25 O 0.47356018921315 0.88304054529527 0.75000000000000 15.999 26 O 0.52643981078685 0.11695945470473 0.25000000000000 15.999 27 O 0.88304054529527 0.40948035608212 0.25000000000000 15.999 28 O 0.40948035608212 0.52643981078685 0.75000000000000 15.999 *29 O 0.36003921702526 0.26971784102751 0.07774373577415 15.999 30 O 0.09032137599775 0.36003921702526 0.57774373577415 15.999 31 O 0.26971784102751 0.90967862400225 0.57774373577415 15.999 32 O 0.73028215897249 0.09032137599775 0.07774373577415 15.999 33 O 0.90967862400225 0.63996078297474 0.07774373577415 15.999 34 O 0.63996078297474 0.73028215897249 0.57774373577415 15.999 35 O 0.63996078297474 0.73028215897249 0.92225626422585 15.999 36 O 0.90967862400225 0.63996078297474 0.42225626422585 15.999 37 O 0.73028215897249 0.09032137599775 0.42225626422585 15.999 38 O 0.26971784102751 0.90967862400225 0.92225626422585 15.999 39 O 0.09032137599775 0.36003921702526 0.92225626422585 15.999 40 O 0.36003921702526 0.26971784102751 0.42225626422585 15.999 *41 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 42 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 7.266420730000000 Atomic positions (fractional): *1 Pb 0.33333333333333 0.66666666666667 0.00408973750834 207.200 > 1 2 Pb 0.66666666666667 0.33333333333333 0.50408973750834 207.200 > 2 3 Pb 0.66666666666667 0.33333333333333 0.99591026249166 207.200 > 3 4 Pb 0.33333333333333 0.66666666666667 0.49591026249166 207.200 > 4 *5 Pb 0.25349229117242 0.00781838403135 0.25000000000000 207.200 > 5 6 Pb 0.24567390714107 0.25349229117242 0.75000000000000 207.200 > 6 7 Pb 0.00781838403135 0.75432609285893 0.75000000000000 207.200 > 7 8 Pb 0.99218161596865 0.24567390714107 0.25000000000000 207.200 > 8 9 Pb 0.75432609285893 0.74650770882758 0.25000000000000 207.200 > 9 10 Pb 0.74650770882758 0.99218161596865 0.75000000000000 207.200 > 10 *11 P 0.40886344636589 0.37635416421065 0.25000000000000 30.974 > 11 12 P 0.03250928215523 0.40886344636589 0.75000000000000 30.974 > 12 13 P 0.37635416421065 0.96749071784477 0.75000000000000 30.974 > 13 14 P 0.62364583578934 0.03250928215523 0.25000000000000 30.974 > 14 15 P 0.96749071784477 0.59113655363411 0.25000000000000 30.974 > 15 16 P 0.59113655363411 0.62364583578934 0.75000000000000 30.974 > 16 *17 O 0.33932775025265 0.48411072060330 0.25000000000000 15.999 > 17 18 O 0.85521702964935 0.33932775025265 0.75000000000000 15.999 > 18 19 O 0.48411072060330 0.14478297035065 0.75000000000000 15.999 > 19 20 O 0.51588927939670 0.85521702964935 0.25000000000000 15.999 > 20 21 O 0.14478297035065 0.66067224974735 0.25000000000000 15.999 > 21 22 O 0.66067224974735 0.51588927939670 0.75000000000000 15.999 > 22 *23 O 0.59051964391788 0.47356018921315 0.25000000000000 15.999 > 23 24 O 0.11695945470473 0.59051964391788 0.75000000000000 15.999 > 24 25 O 0.47356018921315 0.88304054529527 0.75000000000000 15.999 > 25 26 O 0.52643981078685 0.11695945470473 0.25000000000000 15.999 > 26 27 O 0.88304054529527 0.40948035608212 0.25000000000000 15.999 > 27 28 O 0.40948035608212 0.52643981078685 0.75000000000000 15.999 > 28 *29 O 0.36003921702526 0.26971784102751 0.07774373577415 15.999 > 29 30 O 0.09032137599775 0.36003921702526 0.57774373577415 15.999 > 30 31 O 0.26971784102751 0.90967862400225 0.57774373577415 15.999 > 31 32 O 0.73028215897249 0.09032137599775 0.07774373577415 15.999 > 32 33 O 0.90967862400225 0.63996078297474 0.07774373577415 15.999 > 33 34 O 0.63996078297474 0.73028215897249 0.57774373577415 15.999 > 34 35 O 0.63996078297474 0.73028215897249 0.92225626422585 15.999 > 35 36 O 0.90967862400225 0.63996078297474 0.42225626422585 15.999 > 36 37 O 0.73028215897249 0.09032137599775 0.42225626422585 15.999 > 37 38 O 0.26971784102751 0.90967862400225 0.92225626422585 15.999 > 38 39 O 0.09032137599775 0.36003921702526 0.92225626422585 15.999 > 39 40 O 0.36003921702526 0.26971784102751 0.42225626422585 15.999 > 40 *41 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 41 42 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 14.532841460000000 Atomic positions (fractional): *1 Pb 0.33333333333333 0.66666666666667 0.00204486875417 207.200 > 1 2 Pb 0.33333333333333 0.66666666666667 0.50204486875417 207.200 > 1 3 Pb 0.66666666666667 0.33333333333333 0.25204486875417 207.200 > 2 4 Pb 0.66666666666667 0.33333333333333 0.75204486875417 207.200 > 2 5 Pb 0.66666666666667 0.33333333333333 0.49795513124583 207.200 > 3 6 Pb 0.66666666666667 0.33333333333333 0.99795513124583 207.200 > 3 7 Pb 0.33333333333333 0.66666666666667 0.24795513124583 207.200 > 4 8 Pb 0.33333333333333 0.66666666666667 0.74795513124583 207.200 > 4 *9 Pb 0.25349229117242 0.00781838403135 0.12500000000000 207.200 > 5 10 Pb 0.25349229117242 0.00781838403135 0.62500000000000 207.200 > 5 11 Pb 0.24567390714107 0.25349229117242 0.37500000000000 207.200 > 6 12 Pb 0.24567390714107 0.25349229117242 0.87500000000000 207.200 > 6 13 Pb 0.00781838403135 0.75432609285893 0.37500000000000 207.200 > 7 14 Pb 0.00781838403135 0.75432609285893 0.87500000000000 207.200 > 7 15 Pb 0.99218161596865 0.24567390714107 0.12500000000000 207.200 > 8 16 Pb 0.99218161596865 0.24567390714107 0.62500000000000 207.200 > 8 17 Pb 0.75432609285893 0.74650770882758 0.12500000000000 207.200 > 9 18 Pb 0.75432609285893 0.74650770882758 0.62500000000000 207.200 > 9 19 Pb 0.74650770882758 0.99218161596865 0.37500000000000 207.200 > 10 20 Pb 0.74650770882758 0.99218161596865 0.87500000000000 207.200 > 10 *21 P 0.40886344636589 0.37635416421065 0.12500000000000 30.974 > 11 22 P 0.40886344636589 0.37635416421065 0.62500000000000 30.974 > 11 23 P 0.03250928215523 0.40886344636589 0.37500000000000 30.974 > 12 24 P 0.03250928215523 0.40886344636589 0.87500000000000 30.974 > 12 25 P 0.37635416421065 0.96749071784477 0.37500000000000 30.974 > 13 26 P 0.37635416421065 0.96749071784477 0.87500000000000 30.974 > 13 27 P 0.62364583578934 0.03250928215523 0.12500000000000 30.974 > 14 28 P 0.62364583578934 0.03250928215523 0.62500000000000 30.974 > 14 29 P 0.96749071784477 0.59113655363411 0.12500000000000 30.974 > 15 30 P 0.96749071784477 0.59113655363411 0.62500000000000 30.974 > 15 31 P 0.59113655363411 0.62364583578934 0.37500000000000 30.974 > 16 32 P 0.59113655363411 0.62364583578934 0.87500000000000 30.974 > 16 *33 O 0.33932775025265 0.48411072060330 0.12500000000000 15.999 > 17 34 O 0.33932775025265 0.48411072060330 0.62500000000000 15.999 > 17 35 O 0.85521702964935 0.33932775025265 0.37500000000000 15.999 > 18 36 O 0.85521702964935 0.33932775025265 0.87500000000000 15.999 > 18 37 O 0.48411072060330 0.14478297035065 0.37500000000000 15.999 > 19 38 O 0.48411072060330 0.14478297035065 0.87500000000000 15.999 > 19 39 O 0.51588927939670 0.85521702964935 0.12500000000000 15.999 > 20 40 O 0.51588927939670 0.85521702964935 0.62500000000000 15.999 > 20 41 O 0.14478297035065 0.66067224974735 0.12500000000000 15.999 > 21 42 O 0.14478297035065 0.66067224974735 0.62500000000000 15.999 > 21 43 O 0.66067224974735 0.51588927939670 0.37500000000000 15.999 > 22 44 O 0.66067224974735 0.51588927939670 0.87500000000000 15.999 > 22 *45 O 0.59051964391788 0.47356018921315 0.12500000000000 15.999 > 23 46 O 0.59051964391788 0.47356018921315 0.62500000000000 15.999 > 23 47 O 0.11695945470473 0.59051964391788 0.37500000000000 15.999 > 24 48 O 0.11695945470473 0.59051964391788 0.87500000000000 15.999 > 24 49 O 0.47356018921315 0.88304054529527 0.37500000000000 15.999 > 25 50 O 0.47356018921315 0.88304054529527 0.87500000000000 15.999 > 25 51 O 0.52643981078685 0.11695945470473 0.12500000000000 15.999 > 26 52 O 0.52643981078685 0.11695945470473 0.62500000000000 15.999 > 26 53 O 0.88304054529527 0.40948035608212 0.12500000000000 15.999 > 27 54 O 0.88304054529527 0.40948035608212 0.62500000000000 15.999 > 27 55 O 0.40948035608212 0.52643981078685 0.37500000000000 15.999 > 28 56 O 0.40948035608212 0.52643981078685 0.87500000000000 15.999 > 28 *57 O 0.36003921702526 0.26971784102751 0.03887186788707 15.999 > 29 58 O 0.36003921702526 0.26971784102751 0.53887186788707 15.999 > 29 59 O 0.09032137599775 0.36003921702526 0.28887186788707 15.999 > 30 60 O 0.09032137599775 0.36003921702526 0.78887186788707 15.999 > 30 61 O 0.26971784102751 0.90967862400225 0.28887186788707 15.999 > 31 62 O 0.26971784102751 0.90967862400225 0.78887186788707 15.999 > 31 63 O 0.73028215897249 0.09032137599775 0.03887186788707 15.999 > 32 64 O 0.73028215897249 0.09032137599775 0.53887186788707 15.999 > 32 65 O 0.90967862400225 0.63996078297474 0.03887186788707 15.999 > 33 66 O 0.90967862400225 0.63996078297474 0.53887186788707 15.999 > 33 67 O 0.63996078297474 0.73028215897249 0.28887186788707 15.999 > 34 68 O 0.63996078297474 0.73028215897249 0.78887186788707 15.999 > 34 69 O 0.63996078297474 0.73028215897249 0.46112813211293 15.999 > 35 70 O 0.63996078297474 0.73028215897249 0.96112813211293 15.999 > 35 71 O 0.90967862400225 0.63996078297474 0.21112813211293 15.999 > 36 72 O 0.90967862400225 0.63996078297474 0.71112813211293 15.999 > 36 73 O 0.73028215897249 0.09032137599775 0.21112813211293 15.999 > 37 74 O 0.73028215897249 0.09032137599775 0.71112813211293 15.999 > 37 75 O 0.26971784102751 0.90967862400225 0.46112813211293 15.999 > 38 76 O 0.26971784102751 0.90967862400225 0.96112813211293 15.999 > 38 77 O 0.09032137599775 0.36003921702526 0.46112813211293 15.999 > 39 78 O 0.09032137599775 0.36003921702526 0.96112813211293 15.999 > 39 79 O 0.36003921702526 0.26971784102751 0.21112813211293 15.999 > 40 80 O 0.36003921702526 0.26971784102751 0.71112813211293 15.999 > 40 *81 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 41 82 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 41 83 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 42 84 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5002997 0.0000002 0.0000000 -0.0000002 4.5002997 0.0000000 0.0000000 0.0000000 4.5052271 -------------------------- Born effective charges -------------------------- 1 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 2 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 3 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 4 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 5 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 6 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 7 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 8 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 9 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 10 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 11 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 12 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 13 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 14 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 15 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 16 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 17 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 18 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 19 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 20 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 21 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 22 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 23 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 24 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 25 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 26 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 27 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 28 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 29 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 30 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 31 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 32 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 33 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 34 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 35 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 36 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 37 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 38 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 39 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 40 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 41 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 42 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 626 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 192 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 17), data: (709, 40) @ (40, 17) |-- (209, 192), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 1.303 Solver_block: 200 / 480 - Time: 1.286 Solver_block: 300 / 480 - Time: 1.294 Solver_block: 400 / 480 - Time: 1.308 Solver_block: 480 / 480 - Time: 1.064 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.305 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 626 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 192 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 17), data: (709, 40) @ (40, 17) |-- (209, 192), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:34:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:34:28]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 7.266420730000000 Atomic positions (fractional): 1 Pb 0.33333333333333 0.66666666666667 0.00408973750834 207.200 2 Pb 0.66666666666667 0.33333333333333 0.50408973750834 207.200 3 Pb 0.66666666666667 0.33333333333333 0.99591026249166 207.200 4 Pb 0.33333333333333 0.66666666666667 0.49591026249166 207.200 5 Pb 0.25349229117242 0.00781838403135 0.25000000000000 207.200 6 Pb 0.24567390714107 0.25349229117242 0.75000000000000 207.200 7 Pb 0.00781838403135 0.75432609285893 0.75000000000000 207.200 8 Pb 0.99218161596865 0.24567390714107 0.25000000000000 207.200 9 Pb 0.75432609285893 0.74650770882758 0.25000000000000 207.200 10 Pb 0.74650770882758 0.99218161596865 0.75000000000000 207.200 11 P 0.40886344636589 0.37635416421065 0.25000000000000 30.974 12 P 0.03250928215523 0.40886344636589 0.75000000000000 30.974 13 P 0.37635416421065 0.96749071784477 0.75000000000000 30.974 14 P 0.62364583578934 0.03250928215523 0.25000000000000 30.974 15 P 0.96749071784477 0.59113655363411 0.25000000000000 30.974 16 P 0.59113655363411 0.62364583578934 0.75000000000000 30.974 17 O 0.33932775025265 0.48411072060330 0.25000000000000 15.999 18 O 0.85521702964935 0.33932775025265 0.75000000000000 15.999 19 O 0.48411072060330 0.14478297035065 0.75000000000000 15.999 20 O 0.51588927939670 0.85521702964935 0.25000000000000 15.999 21 O 0.14478297035065 0.66067224974735 0.25000000000000 15.999 22 O 0.66067224974735 0.51588927939670 0.75000000000000 15.999 23 O 0.59051964391788 0.47356018921315 0.25000000000000 15.999 24 O 0.11695945470473 0.59051964391788 0.75000000000000 15.999 25 O 0.47356018921315 0.88304054529527 0.75000000000000 15.999 26 O 0.52643981078685 0.11695945470473 0.25000000000000 15.999 27 O 0.88304054529527 0.40948035608212 0.25000000000000 15.999 28 O 0.40948035608212 0.52643981078685 0.75000000000000 15.999 29 O 0.36003921702526 0.26971784102751 0.07774373577415 15.999 30 O 0.09032137599775 0.36003921702526 0.57774373577415 15.999 31 O 0.26971784102751 0.90967862400225 0.57774373577415 15.999 32 O 0.73028215897249 0.09032137599775 0.07774373577415 15.999 33 O 0.90967862400225 0.63996078297474 0.07774373577415 15.999 34 O 0.63996078297474 0.73028215897249 0.57774373577415 15.999 35 O 0.63996078297474 0.73028215897249 0.92225626422585 15.999 36 O 0.90967862400225 0.63996078297474 0.42225626422585 15.999 37 O 0.73028215897249 0.09032137599775 0.42225626422585 15.999 38 O 0.26971784102751 0.90967862400225 0.92225626422585 15.999 39 O 0.09032137599775 0.36003921702526 0.92225626422585 15.999 40 O 0.36003921702526 0.26971784102751 0.42225626422585 15.999 41 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 42 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 14.532841460000000 Atomic positions (fractional): 1 Pb 0.33333333333333 0.66666666666667 0.00204486875417 207.200 > 1 2 Pb 0.33333333333333 0.66666666666667 0.50204486875417 207.200 > 1 3 Pb 0.66666666666667 0.33333333333333 0.25204486875417 207.200 > 3 4 Pb 0.66666666666667 0.33333333333333 0.75204486875417 207.200 > 3 5 Pb 0.66666666666667 0.33333333333333 0.49795513124583 207.200 > 5 6 Pb 0.66666666666667 0.33333333333333 0.99795513124583 207.200 > 5 7 Pb 0.33333333333333 0.66666666666667 0.24795513124583 207.200 > 7 8 Pb 0.33333333333333 0.66666666666667 0.74795513124583 207.200 > 7 9 Pb 0.25349229117242 0.00781838403135 0.12500000000000 207.200 > 9 10 Pb 0.25349229117242 0.00781838403135 0.62500000000000 207.200 > 9 11 Pb 0.24567390714107 0.25349229117242 0.37500000000000 207.200 > 11 12 Pb 0.24567390714107 0.25349229117242 0.87500000000000 207.200 > 11 13 Pb 0.00781838403135 0.75432609285893 0.37500000000000 207.200 > 13 14 Pb 0.00781838403135 0.75432609285893 0.87500000000000 207.200 > 13 15 Pb 0.99218161596865 0.24567390714107 0.12500000000000 207.200 > 15 16 Pb 0.99218161596865 0.24567390714107 0.62500000000000 207.200 > 15 17 Pb 0.75432609285893 0.74650770882758 0.12500000000000 207.200 > 17 18 Pb 0.75432609285893 0.74650770882758 0.62500000000000 207.200 > 17 19 Pb 0.74650770882758 0.99218161596865 0.37500000000000 207.200 > 19 20 Pb 0.74650770882758 0.99218161596865 0.87500000000000 207.200 > 19 21 P 0.40886344636589 0.37635416421065 0.12500000000000 30.974 > 21 22 P 0.40886344636589 0.37635416421065 0.62500000000000 30.974 > 21 23 P 0.03250928215523 0.40886344636589 0.37500000000000 30.974 > 23 24 P 0.03250928215523 0.40886344636589 0.87500000000000 30.974 > 23 25 P 0.37635416421065 0.96749071784477 0.37500000000000 30.974 > 25 26 P 0.37635416421065 0.96749071784477 0.87500000000000 30.974 > 25 27 P 0.62364583578934 0.03250928215523 0.12500000000000 30.974 > 27 28 P 0.62364583578934 0.03250928215523 0.62500000000000 30.974 > 27 29 P 0.96749071784477 0.59113655363411 0.12500000000000 30.974 > 29 30 P 0.96749071784477 0.59113655363411 0.62500000000000 30.974 > 29 31 P 0.59113655363411 0.62364583578934 0.37500000000000 30.974 > 31 32 P 0.59113655363411 0.62364583578934 0.87500000000000 30.974 > 31 33 O 0.33932775025265 0.48411072060330 0.12500000000000 15.999 > 33 34 O 0.33932775025265 0.48411072060330 0.62500000000000 15.999 > 33 35 O 0.85521702964935 0.33932775025265 0.37500000000000 15.999 > 35 36 O 0.85521702964935 0.33932775025265 0.87500000000000 15.999 > 35 37 O 0.48411072060330 0.14478297035065 0.37500000000000 15.999 > 37 38 O 0.48411072060330 0.14478297035065 0.87500000000000 15.999 > 37 39 O 0.51588927939670 0.85521702964935 0.12500000000000 15.999 > 39 40 O 0.51588927939670 0.85521702964935 0.62500000000000 15.999 > 39 41 O 0.14478297035065 0.66067224974735 0.12500000000000 15.999 > 41 42 O 0.14478297035065 0.66067224974735 0.62500000000000 15.999 > 41 43 O 0.66067224974735 0.51588927939670 0.37500000000000 15.999 > 43 44 O 0.66067224974735 0.51588927939670 0.87500000000000 15.999 > 43 45 O 0.59051964391788 0.47356018921315 0.12500000000000 15.999 > 45 46 O 0.59051964391788 0.47356018921315 0.62500000000000 15.999 > 45 47 O 0.11695945470473 0.59051964391788 0.37500000000000 15.999 > 47 48 O 0.11695945470473 0.59051964391788 0.87500000000000 15.999 > 47 49 O 0.47356018921315 0.88304054529527 0.37500000000000 15.999 > 49 50 O 0.47356018921315 0.88304054529527 0.87500000000000 15.999 > 49 51 O 0.52643981078685 0.11695945470473 0.12500000000000 15.999 > 51 52 O 0.52643981078685 0.11695945470473 0.62500000000000 15.999 > 51 53 O 0.88304054529527 0.40948035608212 0.12500000000000 15.999 > 53 54 O 0.88304054529527 0.40948035608212 0.62500000000000 15.999 > 53 55 O 0.40948035608212 0.52643981078685 0.37500000000000 15.999 > 55 56 O 0.40948035608212 0.52643981078685 0.87500000000000 15.999 > 55 57 O 0.36003921702526 0.26971784102751 0.03887186788707 15.999 > 57 58 O 0.36003921702526 0.26971784102751 0.53887186788707 15.999 > 57 59 O 0.09032137599775 0.36003921702526 0.28887186788707 15.999 > 59 60 O 0.09032137599775 0.36003921702526 0.78887186788707 15.999 > 59 61 O 0.26971784102751 0.90967862400225 0.28887186788707 15.999 > 61 62 O 0.26971784102751 0.90967862400225 0.78887186788707 15.999 > 61 63 O 0.73028215897249 0.09032137599775 0.03887186788707 15.999 > 63 64 O 0.73028215897249 0.09032137599775 0.53887186788707 15.999 > 63 65 O 0.90967862400225 0.63996078297474 0.03887186788707 15.999 > 65 66 O 0.90967862400225 0.63996078297474 0.53887186788707 15.999 > 65 67 O 0.63996078297474 0.73028215897249 0.28887186788707 15.999 > 67 68 O 0.63996078297474 0.73028215897249 0.78887186788707 15.999 > 67 69 O 0.63996078297474 0.73028215897249 0.46112813211293 15.999 > 69 70 O 0.63996078297474 0.73028215897249 0.96112813211293 15.999 > 69 71 O 0.90967862400225 0.63996078297474 0.21112813211293 15.999 > 71 72 O 0.90967862400225 0.63996078297474 0.71112813211293 15.999 > 71 73 O 0.73028215897249 0.09032137599775 0.21112813211293 15.999 > 73 74 O 0.73028215897249 0.09032137599775 0.71112813211293 15.999 > 73 75 O 0.26971784102751 0.90967862400225 0.46112813211293 15.999 > 75 76 O 0.26971784102751 0.90967862400225 0.96112813211293 15.999 > 75 77 O 0.09032137599775 0.36003921702526 0.46112813211293 15.999 > 77 78 O 0.09032137599775 0.36003921702526 0.96112813211293 15.999 > 77 79 O 0.36003921702526 0.26971784102751 0.21112813211293 15.999 > 79 80 O 0.36003921702526 0.26971784102751 0.71112813211293 15.999 > 79 81 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 81 82 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 81 83 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 83 84 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5002997 0.0000002 0.0000000 -0.0000002 4.5002997 0.0000000 0.0000000 0.0000000 4.5052271 -------------------------- Born effective charges -------------------------- 1 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 2 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 3 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 4 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 5 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 6 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 7 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 8 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 9 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 10 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 11 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 12 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 13 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 14 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 15 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 16 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 17 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 18 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 19 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 20 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 21 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 22 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 23 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 24 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 25 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 26 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 27 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 28 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 29 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 30 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 31 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 32 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 33 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 34 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 35 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 36 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 37 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 38 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 39 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 40 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 41 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 42 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 09:34:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:34:45]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 7.266420730000000 Atomic positions (fractional): 1 Pb 0.33333333333333 0.66666666666667 0.00408973750834 207.200 2 Pb 0.66666666666667 0.33333333333333 0.50408973750834 207.200 3 Pb 0.66666666666667 0.33333333333333 0.99591026249166 207.200 4 Pb 0.33333333333333 0.66666666666667 0.49591026249166 207.200 5 Pb 0.25349229117242 0.00781838403135 0.25000000000000 207.200 6 Pb 0.24567390714107 0.25349229117242 0.75000000000000 207.200 7 Pb 0.00781838403135 0.75432609285893 0.75000000000000 207.200 8 Pb 0.99218161596865 0.24567390714107 0.25000000000000 207.200 9 Pb 0.75432609285893 0.74650770882758 0.25000000000000 207.200 10 Pb 0.74650770882758 0.99218161596865 0.75000000000000 207.200 11 P 0.40886344636589 0.37635416421065 0.25000000000000 30.974 12 P 0.03250928215523 0.40886344636589 0.75000000000000 30.974 13 P 0.37635416421065 0.96749071784477 0.75000000000000 30.974 14 P 0.62364583578934 0.03250928215523 0.25000000000000 30.974 15 P 0.96749071784477 0.59113655363411 0.25000000000000 30.974 16 P 0.59113655363411 0.62364583578934 0.75000000000000 30.974 17 O 0.33932775025265 0.48411072060330 0.25000000000000 15.999 18 O 0.85521702964935 0.33932775025265 0.75000000000000 15.999 19 O 0.48411072060330 0.14478297035065 0.75000000000000 15.999 20 O 0.51588927939670 0.85521702964935 0.25000000000000 15.999 21 O 0.14478297035065 0.66067224974735 0.25000000000000 15.999 22 O 0.66067224974735 0.51588927939670 0.75000000000000 15.999 23 O 0.59051964391788 0.47356018921315 0.25000000000000 15.999 24 O 0.11695945470473 0.59051964391788 0.75000000000000 15.999 25 O 0.47356018921315 0.88304054529527 0.75000000000000 15.999 26 O 0.52643981078685 0.11695945470473 0.25000000000000 15.999 27 O 0.88304054529527 0.40948035608212 0.25000000000000 15.999 28 O 0.40948035608212 0.52643981078685 0.75000000000000 15.999 29 O 0.36003921702526 0.26971784102751 0.07774373577415 15.999 30 O 0.09032137599775 0.36003921702526 0.57774373577415 15.999 31 O 0.26971784102751 0.90967862400225 0.57774373577415 15.999 32 O 0.73028215897249 0.09032137599775 0.07774373577415 15.999 33 O 0.90967862400225 0.63996078297474 0.07774373577415 15.999 34 O 0.63996078297474 0.73028215897249 0.57774373577415 15.999 35 O 0.63996078297474 0.73028215897249 0.92225626422585 15.999 36 O 0.90967862400225 0.63996078297474 0.42225626422585 15.999 37 O 0.73028215897249 0.09032137599775 0.42225626422585 15.999 38 O 0.26971784102751 0.90967862400225 0.92225626422585 15.999 39 O 0.09032137599775 0.36003921702526 0.92225626422585 15.999 40 O 0.36003921702526 0.26971784102751 0.42225626422585 15.999 41 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 42 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.981117997328257 0.000000000000000 0.000000000000000 b -4.990558998664128 8.643901743856331 0.000000000000000 c 0.000000000000000 0.000000000000000 14.532841460000000 Atomic positions (fractional): 1 Pb 0.33333333333333 0.66666666666667 0.00204486875417 207.200 > 1 2 Pb 0.33333333333333 0.66666666666667 0.50204486875417 207.200 > 1 3 Pb 0.66666666666667 0.33333333333333 0.25204486875417 207.200 > 3 4 Pb 0.66666666666667 0.33333333333333 0.75204486875417 207.200 > 3 5 Pb 0.66666666666667 0.33333333333333 0.49795513124583 207.200 > 5 6 Pb 0.66666666666667 0.33333333333333 0.99795513124583 207.200 > 5 7 Pb 0.33333333333333 0.66666666666667 0.24795513124583 207.200 > 7 8 Pb 0.33333333333333 0.66666666666667 0.74795513124583 207.200 > 7 9 Pb 0.25349229117242 0.00781838403135 0.12500000000000 207.200 > 9 10 Pb 0.25349229117242 0.00781838403135 0.62500000000000 207.200 > 9 11 Pb 0.24567390714107 0.25349229117242 0.37500000000000 207.200 > 11 12 Pb 0.24567390714107 0.25349229117242 0.87500000000000 207.200 > 11 13 Pb 0.00781838403135 0.75432609285893 0.37500000000000 207.200 > 13 14 Pb 0.00781838403135 0.75432609285893 0.87500000000000 207.200 > 13 15 Pb 0.99218161596865 0.24567390714107 0.12500000000000 207.200 > 15 16 Pb 0.99218161596865 0.24567390714107 0.62500000000000 207.200 > 15 17 Pb 0.75432609285893 0.74650770882758 0.12500000000000 207.200 > 17 18 Pb 0.75432609285893 0.74650770882758 0.62500000000000 207.200 > 17 19 Pb 0.74650770882758 0.99218161596865 0.37500000000000 207.200 > 19 20 Pb 0.74650770882758 0.99218161596865 0.87500000000000 207.200 > 19 21 P 0.40886344636589 0.37635416421065 0.12500000000000 30.974 > 21 22 P 0.40886344636589 0.37635416421065 0.62500000000000 30.974 > 21 23 P 0.03250928215523 0.40886344636589 0.37500000000000 30.974 > 23 24 P 0.03250928215523 0.40886344636589 0.87500000000000 30.974 > 23 25 P 0.37635416421065 0.96749071784477 0.37500000000000 30.974 > 25 26 P 0.37635416421065 0.96749071784477 0.87500000000000 30.974 > 25 27 P 0.62364583578934 0.03250928215523 0.12500000000000 30.974 > 27 28 P 0.62364583578934 0.03250928215523 0.62500000000000 30.974 > 27 29 P 0.96749071784477 0.59113655363411 0.12500000000000 30.974 > 29 30 P 0.96749071784477 0.59113655363411 0.62500000000000 30.974 > 29 31 P 0.59113655363411 0.62364583578934 0.37500000000000 30.974 > 31 32 P 0.59113655363411 0.62364583578934 0.87500000000000 30.974 > 31 33 O 0.33932775025265 0.48411072060330 0.12500000000000 15.999 > 33 34 O 0.33932775025265 0.48411072060330 0.62500000000000 15.999 > 33 35 O 0.85521702964935 0.33932775025265 0.37500000000000 15.999 > 35 36 O 0.85521702964935 0.33932775025265 0.87500000000000 15.999 > 35 37 O 0.48411072060330 0.14478297035065 0.37500000000000 15.999 > 37 38 O 0.48411072060330 0.14478297035065 0.87500000000000 15.999 > 37 39 O 0.51588927939670 0.85521702964935 0.12500000000000 15.999 > 39 40 O 0.51588927939670 0.85521702964935 0.62500000000000 15.999 > 39 41 O 0.14478297035065 0.66067224974735 0.12500000000000 15.999 > 41 42 O 0.14478297035065 0.66067224974735 0.62500000000000 15.999 > 41 43 O 0.66067224974735 0.51588927939670 0.37500000000000 15.999 > 43 44 O 0.66067224974735 0.51588927939670 0.87500000000000 15.999 > 43 45 O 0.59051964391788 0.47356018921315 0.12500000000000 15.999 > 45 46 O 0.59051964391788 0.47356018921315 0.62500000000000 15.999 > 45 47 O 0.11695945470473 0.59051964391788 0.37500000000000 15.999 > 47 48 O 0.11695945470473 0.59051964391788 0.87500000000000 15.999 > 47 49 O 0.47356018921315 0.88304054529527 0.37500000000000 15.999 > 49 50 O 0.47356018921315 0.88304054529527 0.87500000000000 15.999 > 49 51 O 0.52643981078685 0.11695945470473 0.12500000000000 15.999 > 51 52 O 0.52643981078685 0.11695945470473 0.62500000000000 15.999 > 51 53 O 0.88304054529527 0.40948035608212 0.12500000000000 15.999 > 53 54 O 0.88304054529527 0.40948035608212 0.62500000000000 15.999 > 53 55 O 0.40948035608212 0.52643981078685 0.37500000000000 15.999 > 55 56 O 0.40948035608212 0.52643981078685 0.87500000000000 15.999 > 55 57 O 0.36003921702526 0.26971784102751 0.03887186788707 15.999 > 57 58 O 0.36003921702526 0.26971784102751 0.53887186788707 15.999 > 57 59 O 0.09032137599775 0.36003921702526 0.28887186788707 15.999 > 59 60 O 0.09032137599775 0.36003921702526 0.78887186788707 15.999 > 59 61 O 0.26971784102751 0.90967862400225 0.28887186788707 15.999 > 61 62 O 0.26971784102751 0.90967862400225 0.78887186788707 15.999 > 61 63 O 0.73028215897249 0.09032137599775 0.03887186788707 15.999 > 63 64 O 0.73028215897249 0.09032137599775 0.53887186788707 15.999 > 63 65 O 0.90967862400225 0.63996078297474 0.03887186788707 15.999 > 65 66 O 0.90967862400225 0.63996078297474 0.53887186788707 15.999 > 65 67 O 0.63996078297474 0.73028215897249 0.28887186788707 15.999 > 67 68 O 0.63996078297474 0.73028215897249 0.78887186788707 15.999 > 67 69 O 0.63996078297474 0.73028215897249 0.46112813211293 15.999 > 69 70 O 0.63996078297474 0.73028215897249 0.96112813211293 15.999 > 69 71 O 0.90967862400225 0.63996078297474 0.21112813211293 15.999 > 71 72 O 0.90967862400225 0.63996078297474 0.71112813211293 15.999 > 71 73 O 0.73028215897249 0.09032137599775 0.21112813211293 15.999 > 73 74 O 0.73028215897249 0.09032137599775 0.71112813211293 15.999 > 73 75 O 0.26971784102751 0.90967862400225 0.46112813211293 15.999 > 75 76 O 0.26971784102751 0.90967862400225 0.96112813211293 15.999 > 75 77 O 0.09032137599775 0.36003921702526 0.46112813211293 15.999 > 77 78 O 0.09032137599775 0.36003921702526 0.96112813211293 15.999 > 77 79 O 0.36003921702526 0.26971784102751 0.21112813211293 15.999 > 79 80 O 0.36003921702526 0.26971784102751 0.71112813211293 15.999 > 79 81 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 81 82 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 81 83 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 83 84 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5002997 0.0000002 0.0000000 -0.0000002 4.5002997 0.0000000 0.0000000 0.0000000 4.5052271 -------------------------- Born effective charges -------------------------- 1 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 2 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 3 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 4 Pb 3.3364226 0.0401243 0.0000000 -0.0401243 3.3364226 0.0000000 -0.0000000 0.0000000 3.8163737 5 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 6 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 7 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 8 Pb 3.4906045 -0.1992446 0.0000000 -0.2260986 3.3058780 0.0000000 -0.0000000 0.0000000 3.7107302 9 Pb 3.1678806 0.0397738 0.0000000 0.0129199 3.6286019 0.0000000 -0.0000000 0.0000000 3.7107302 10 Pb 3.5362387 0.1997517 0.0000000 0.1728978 3.2602439 0.0000000 -0.0000000 0.0000000 3.7107302 11 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 12 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 13 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 14 P 3.7615619 -0.0853181 0.0000000 -0.2306425 4.2975832 0.0000000 -0.0000000 0.0000000 2.8674529 15 P 4.0267630 0.3837563 0.0000000 0.2384320 4.0323822 0.0000000 -0.0000000 0.0000000 2.8674529 16 P 4.3003929 -0.0804517 0.0000000 -0.2257760 3.7587523 0.0000000 -0.0000000 0.0000000 2.8674529 17 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 18 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 19 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 20 O -1.5249954 -0.4514451 0.0000000 -0.3936273 -3.3554014 0.0000000 -0.0000000 0.0000000 -1.5931384 21 O -3.2637271 -0.6102298 0.0000000 -0.5524120 -1.6166698 0.0000000 -0.0000000 0.0000000 -1.5931384 22 O -2.5318728 0.9749483 0.0000000 1.0327661 -2.3485241 0.0000000 -0.0000000 0.0000000 -1.5931384 23 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 24 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 25 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 26 O -3.2795325 0.0385182 0.0000000 0.3081410 -2.1910513 0.0000000 -0.0000000 0.0000000 -1.5482832 27 O -2.3130638 0.2498500 0.0000000 0.5194728 -3.1575200 0.0000000 -0.0000000 0.0000000 -1.5482832 28 O -2.6132795 -0.6928024 0.0000000 -0.4231796 -2.8573043 0.0000000 -0.0000000 0.0000000 -1.5482832 29 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 30 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 31 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 32 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 33 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 34 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 35 O -1.7105764 -0.0874657 -0.1439517 -0.0944130 -2.1907490 -0.5004994 -0.1545114 -0.3279350 -2.6433792 36 O -1.9919501 0.2568642 0.3614693 0.2499168 -1.9093754 -0.3749156 0.2067444 -0.2977783 -2.6433792 37 O -2.1494617 -0.1589775 -0.5054210 -0.1659248 -1.7518638 -0.1255838 -0.3612558 -0.0301567 -2.6433792 38 O -2.1494617 -0.1589775 0.5054210 -0.1659248 -1.7518638 0.1255838 0.3612558 0.0301567 -2.6433792 39 O -1.9919501 0.2568642 -0.3614693 0.2499168 -1.9093754 0.3749156 -0.2067444 0.2977783 -2.6433792 40 O -1.7105764 -0.0874657 0.1439517 -0.0944130 -2.1907490 0.5004994 0.1545114 0.3279350 -2.6433792 41 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 42 Cl -1.7258395 0.1318029 0.0000000 -0.1318029 -1.7258395 0.0000000 -0.0000000 0.0000000 -2.0827572 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 0.49, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 32 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 0.625 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 10.834 ( 0.000 0.000 0.000) 0.000 11.068 ( 0.000 0.000 0.000) 0.000 11.068 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 11.966 ( 0.000 0.000 0.000) 0.000 11.966 ( 0.000 0.000 0.000) 0.000 12.146 ( 0.000 0.000 0.000) 0.000 12.146 ( 0.000 0.000 0.000) 0.000 12.258 ( 0.000 0.000 0.000) 0.000 12.392 ( 0.000 0.000 0.000) 0.000 15.140 ( 0.000 0.000 0.000) 0.000 15.181 ( 0.000 0.000 0.000) 0.000 15.181 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.387 ( 0.000 0.000 0.000) 0.000 15.387 ( 0.000 0.000 0.000) 0.000 15.532 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 0.000) 0.000 15.738 ( 0.000 0.000 0.000) 0.000 16.049 ( 0.000 0.000 0.000) 0.000 16.284 ( 0.000 0.000 0.000) 0.000 16.284 ( 0.000 0.000 0.000) 0.000 16.399 ( 0.000 0.000 0.000) 0.000 16.405 ( 0.000 0.000 0.000) 0.000 16.479 ( 0.000 0.000 0.000) 0.000 16.479 ( 0.000 0.000 0.000) 0.000 26.522 ( 0.000 0.000 0.000) 0.000 26.626 ( 0.000 0.000 0.000) 0.000 26.728 ( 0.000 0.000 0.000) 0.000 26.728 ( 0.000 0.000 0.000) 0.000 26.730 ( 0.000 0.000 0.000) 0.000 26.730 ( 0.000 0.000 0.000) 0.000 27.624 ( 0.000 0.000 0.000) 0.000 27.775 ( 0.000 0.000 0.000) 0.000 27.775 ( 0.000 0.000 0.000) 0.000 27.903 ( 0.000 0.000 0.000) 0.000 28.042 ( 0.000 0.000 0.000) 0.000 28.042 ( 0.000 0.000 0.000) 0.000 28.544 ( 0.000 0.000 0.000) 0.000 28.544 ( 0.000 0.000 0.000) 0.000 28.719 ( 0.000 0.000 0.000) 0.000 28.744 ( 0.000 0.000 0.000) 0.000 28.744 ( 0.000 0.000 0.000) 0.000 28.777 ( 0.000 0.000 0.000) 0.000 29.704 ( 0.000 0.000 0.000) 0.000 29.704 ( 0.000 0.000 0.000) 0.000 29.876 ( 0.000 0.000 0.000) 0.000 29.876 ( 0.000 0.000 0.000) 0.000 29.975 ( 0.000 0.000 0.000) 0.000 31.361 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 12.077 7.020 0.000) 13.968 0.370 ( 15.437 10.390 0.000) 18.608 0.533 ( -2.133 -1.294 0.000) 2.495 0.651 ( 26.135 14.078 0.000) 29.686 0.750 ( -0.197 -0.098 0.000) 0.220 0.925 ( 9.801 5.765 0.000) 11.371 0.993 ( -2.608 -1.921 0.000) 3.239 1.043 ( 0.927 0.910 0.000) 1.299 1.336 ( -0.947 -0.640 0.000) 1.142 1.337 ( -7.454 -6.144 0.000) 9.659 1.382 ( -5.855 -1.192 0.000) 5.975 1.476 ( -4.220 -1.827 0.000) 4.598 1.486 ( -3.092 -2.414 0.000) 3.923 1.520 ( -0.946 3.796 0.000) 3.912 1.571 ( 1.437 -0.749 0.000) 1.621 1.642 ( 8.136 -1.434 0.000) 8.262 1.716 ( 3.795 4.957 0.000) 6.243 1.785 ( -3.314 -1.763 0.000) 3.754 1.878 ( -2.554 -1.283 0.000) 2.858 1.895 ( 2.273 1.232 0.000) 2.586 1.913 ( 0.848 0.553 0.000) 1.012 2.051 ( 7.810 4.422 0.000) 8.975 2.090 ( -1.980 -1.090 0.000) 2.260 2.141 ( -0.074 0.247 0.000) 0.258 2.382 ( 0.119 0.024 0.000) 0.122 2.414 ( -0.416 -0.643 0.000) 0.766 2.538 ( 0.390 0.445 0.000) 0.592 2.541 ( 1.302 0.569 0.000) 1.420 2.763 ( 3.737 1.992 0.000) 4.235 2.925 ( -4.893 -2.915 0.000) 5.696 2.975 ( -10.343 -0.742 0.000) 10.369 3.003 ( 0.640 0.546 0.000) 0.841 3.050 ( -1.217 -5.951 0.000) 6.074 3.210 ( -0.312 3.514 0.000) 3.528 3.229 ( 2.374 -0.130 0.000) 2.377 3.269 ( 8.178 4.815 0.000) 9.490 3.288 ( 2.841 1.327 0.000) 3.136 3.333 ( 2.329 -1.373 0.000) 2.704 3.485 ( -3.011 -1.927 0.000) 3.575 3.573 ( 2.537 2.656 0.000) 3.672 3.648 ( -1.074 -0.448 0.000) 1.164 3.715 ( 5.046 2.847 0.000) 5.793 3.793 ( 3.761 2.087 0.000) 4.301 3.916 ( 2.155 1.473 0.000) 2.610 4.004 ( -3.216 -1.740 0.000) 3.657 4.088 ( 0.921 0.336 0.000) 0.980 4.352 ( -0.145 -0.809 0.000) 0.822 4.356 ( -8.369 -5.074 0.000) 9.787 4.416 ( -5.965 -3.149 0.000) 6.745 4.420 ( 5.182 3.683 0.000) 6.357 4.545 ( -4.241 -0.994 0.000) 4.356 4.586 ( 1.058 -1.923 0.000) 2.195 4.724 ( 1.476 7.549 0.000) 7.692 4.747 ( -11.461 -6.662 0.000) 13.257 4.762 ( 1.832 -5.097 0.000) 5.417 4.932 ( 9.138 5.531 0.000) 10.682 4.947 ( -1.556 -1.058 0.000) 1.881 5.091 ( 2.219 1.451 0.000) 2.651 5.315 ( 2.142 1.151 0.000) 2.431 5.372 ( 2.110 1.290 0.000) 2.473 5.409 ( 4.855 2.786 0.000) 5.598 5.727 ( -4.215 0.670 0.000) 4.267 5.742 ( -0.749 -2.818 0.000) 2.916 5.798 ( -3.549 -2.056 0.000) 4.101 5.822 ( -1.806 -1.042 0.000) 2.085 6.074 ( 2.909 0.121 0.000) 2.912 6.264 ( -2.097 -0.968 0.000) 2.310 6.327 ( -7.764 -4.481 0.000) 8.964 6.373 ( -2.273 1.917 0.000) 2.973 6.499 ( 8.515 2.207 0.000) 8.797 6.858 ( 1.717 1.431 0.000) 2.235 7.657 ( -5.855 -3.477 0.000) 6.809 10.716 ( -2.281 -1.345 0.000) 2.648 10.788 ( 0.601 0.401 0.000) 0.723 10.961 ( 6.505 3.698 0.000) 7.483 11.058 ( -0.783 -0.400 0.000) 0.880 11.094 ( 3.543 2.025 0.000) 4.081 11.638 ( -0.770 -0.449 0.000) 0.891 11.906 ( -5.042 -2.183 0.000) 5.494 11.968 ( 0.489 -0.441 0.000) 0.658 12.148 ( -0.442 -0.244 0.000) 0.505 12.185 ( -6.276 -3.624 0.000) 7.247 12.190 ( 3.305 1.862 0.000) 3.794 12.407 ( 0.940 0.571 0.000) 1.100 15.141 ( 0.116 0.068 0.000) 0.135 15.175 ( -0.403 -0.282 0.000) 0.492 15.176 ( -0.361 -0.161 0.000) 0.396 15.304 ( -0.996 -0.231 0.000) 1.023 15.386 ( -0.059 -0.318 0.000) 0.324 15.399 ( 0.898 0.560 0.000) 1.058 15.509 ( -2.038 -0.859 0.000) 2.212 15.526 ( 0.684 -0.040 0.000) 0.685 15.638 ( 0.208 0.120 0.000) 0.240 15.671 ( 2.990 1.726 0.000) 3.453 15.718 ( -1.890 -1.079 0.000) 2.176 16.032 ( -1.465 -0.846 0.000) 1.691 16.223 ( -3.386 -2.017 0.000) 3.942 16.406 ( 0.842 -1.433 0.000) 1.662 16.416 ( -1.611 2.604 0.000) 3.062 16.487 ( 3.531 -3.149 0.000) 4.732 16.535 ( 2.405 5.610 0.000) 6.104 16.698 ( 1.465 0.280 0.000) 1.492 26.530 ( 0.725 0.411 0.000) 0.833 26.625 ( -0.067 -0.038 0.000) 0.077 26.717 ( -0.877 -0.580 0.000) 1.051 26.725 ( -0.483 -0.270 0.000) 0.553 26.734 ( 0.447 0.288 0.000) 0.532 26.748 ( -0.401 -0.191 0.000) 0.444 27.631 ( 0.645 0.372 0.000) 0.744 27.749 ( -1.667 -0.890 0.000) 1.890 27.777 ( 0.111 0.010 0.000) 0.111 27.946 ( 2.821 1.465 0.000) 3.179 28.087 ( 4.167 2.592 0.000) 4.907 28.549 ( 0.422 0.245 0.000) 0.488 28.551 ( 0.554 0.319 0.000) 0.639 28.697 ( -1.408 -0.814 0.000) 1.626 28.744 ( 0.015 0.022 0.000) 0.026 28.759 ( 0.799 0.438 0.000) 0.911 28.769 ( -0.619 -0.346 0.000) 0.709 28.875 ( -6.062 -3.571 0.000) 7.036 29.708 ( 0.153 0.379 0.000) 0.408 29.715 ( 0.965 0.295 0.000) 1.010 29.817 ( -2.628 -1.507 0.000) 3.029 30.108 ( 8.871 5.140 0.000) 10.252 31.242 ( -4.734 -3.121 0.000) 5.670 31.345 ( -1.075 -0.262 0.000) 1.106 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 5.847 3.156 0.000) 6.644 0.608 ( 7.863 5.033 0.000) 9.336 0.700 ( 11.061 10.819 0.000) 15.472 0.749 ( 0.444 0.034 0.000) 0.445 0.916 ( -3.443 -2.996 0.000) 4.565 1.007 ( 2.316 -1.016 0.000) 2.530 1.046 ( -1.320 0.213 0.000) 1.337 1.125 ( 5.506 4.083 0.000) 6.855 1.208 ( 2.332 -6.646 0.000) 7.043 1.275 ( -1.997 -2.569 0.000) 3.254 1.289 ( -4.130 6.119 0.000) 7.382 1.401 ( -3.950 0.570 0.000) 3.991 1.416 ( -1.295 -3.404 0.000) 3.642 1.503 ( -2.154 -0.063 0.000) 2.155 1.617 ( 4.726 -2.032 0.000) 5.144 1.735 ( -1.557 -0.405 0.000) 1.608 1.764 ( -4.562 -1.665 0.000) 4.856 1.805 ( 5.234 6.419 0.000) 8.282 1.825 ( 2.006 0.508 0.000) 2.070 1.940 ( 1.562 0.831 0.000) 1.770 1.945 ( 4.678 0.090 0.000) 4.679 2.036 ( -2.066 -1.421 0.000) 2.508 2.156 ( 0.816 1.464 0.000) 1.676 2.238 ( 8.053 4.441 0.000) 9.197 2.359 ( 0.326 -1.706 0.000) 1.737 2.490 ( 4.007 3.865 0.000) 5.567 2.542 ( 0.074 0.634 0.000) 0.638 2.579 ( 1.811 1.224 0.000) 2.186 2.790 ( -8.393 -0.590 0.000) 8.414 2.791 ( -6.641 -4.469 0.000) 8.005 2.801 ( -1.126 -1.352 0.000) 1.760 2.945 ( -4.545 -5.059 0.000) 6.801 3.013 ( -0.206 0.369 0.000) 0.423 3.225 ( -1.708 3.677 0.000) 4.054 3.291 ( 4.246 0.279 0.000) 4.256 3.320 ( 1.627 0.935 0.000) 1.876 3.369 ( 3.598 -1.003 0.000) 3.735 3.439 ( 0.864 -2.953 0.000) 3.077 3.507 ( 10.169 3.987 0.000) 10.922 3.627 ( -1.283 0.576 0.000) 1.406 3.648 ( 1.655 3.913 0.000) 4.249 3.848 ( 0.730 0.425 0.000) 0.845 3.854 ( 6.109 3.201 0.000) 6.897 3.937 ( -2.023 -0.420 0.000) 2.066 3.974 ( 2.767 2.619 0.000) 3.810 4.045 ( -3.164 -1.738 0.000) 3.610 4.199 ( -4.898 -3.365 0.000) 5.942 4.311 ( -5.048 -2.768 0.000) 5.757 4.388 ( 2.667 2.726 0.000) 3.814 4.478 ( -9.053 -6.598 0.000) 11.202 4.480 ( -2.682 1.228 0.000) 2.950 4.584 ( 2.597 -6.092 0.000) 6.623 4.587 ( 7.314 5.081 0.000) 8.906 4.666 ( -5.118 0.105 0.000) 5.119 4.850 ( 3.186 2.115 0.000) 3.825 4.903 ( -1.694 -1.675 0.000) 2.382 5.052 ( -6.048 -2.776 0.000) 6.655 5.094 ( 4.993 2.316 0.000) 5.504 5.399 ( 4.717 2.024 0.000) 5.133 5.423 ( 2.235 1.897 0.000) 2.931 5.536 ( 6.047 3.598 0.000) 7.036 5.681 ( -2.711 1.988 0.000) 3.362 5.719 ( -2.639 -1.684 0.000) 3.131 5.728 ( 1.972 -0.836 0.000) 2.142 5.765 ( -3.168 -1.818 0.000) 3.653 6.115 ( -10.054 -5.781 0.000) 11.598 6.124 ( 2.701 -0.401 0.000) 2.731 6.167 ( -5.691 -2.966 0.000) 6.418 6.387 ( 0.391 2.084 0.000) 2.120 6.655 ( 6.397 1.946 0.000) 6.686 6.926 ( 3.595 3.410 0.000) 4.955 7.488 ( -8.168 -5.204 0.000) 9.685 10.688 ( -0.428 -0.334 0.000) 0.543 10.798 ( 0.079 0.232 0.000) 0.245 11.028 ( 1.203 -0.241 0.000) 1.226 11.041 ( -0.965 0.263 0.000) 1.001 11.280 ( 11.150 6.454 0.000) 12.883 11.630 ( 0.352 0.121 0.000) 0.372 11.790 ( -5.375 -2.295 0.000) 5.845 11.973 ( 0.531 -0.433 0.000) 0.685 11.997 ( -9.830 -5.677 0.000) 11.351 12.136 ( -0.556 -0.274 0.000) 0.620 12.279 ( 4.344 2.417 0.000) 4.971 12.413 ( -0.796 -0.420 0.000) 0.900 15.145 ( 0.236 0.169 0.000) 0.290 15.164 ( -0.495 -0.417 0.000) 0.647 15.169 ( -0.314 -0.083 0.000) 0.325 15.293 ( -0.411 0.688 0.000) 0.801 15.377 ( -0.370 -0.706 0.000) 0.797 15.416 ( 0.442 0.167 0.000) 0.473 15.463 ( -2.020 -0.786 0.000) 2.168 15.544 ( 1.512 -0.146 0.000) 1.519 15.643 ( 0.201 0.117 0.000) 0.232 15.660 ( -2.970 -1.434 0.000) 3.298 15.753 ( 3.968 2.290 0.000) 4.581 15.986 ( -2.534 -1.463 0.000) 2.926 16.167 ( -1.469 -0.888 0.000) 1.717 16.384 ( -0.795 -1.109 0.000) 1.365 16.437 ( 0.636 2.361 0.000) 2.446 16.516 ( 2.284 -2.151 0.000) 3.138 16.627 ( 1.593 5.318 0.000) 5.551 16.719 ( 1.363 -1.377 0.000) 1.938 26.552 ( 1.186 0.657 0.000) 1.356 26.622 ( -0.364 -0.196 0.000) 0.413 26.695 ( -0.733 -0.532 0.000) 0.906 26.710 ( -0.799 -0.405 0.000) 0.896 26.738 ( -0.253 -0.368 0.000) 0.447 26.746 ( 0.331 0.477 0.000) 0.581 27.650 ( 0.911 0.522 0.000) 1.050 27.718 ( -1.182 -0.607 0.000) 1.329 27.779 ( 0.099 0.010 0.000) 0.100 27.996 ( 1.696 0.658 0.000) 1.819 28.227 ( 7.599 4.931 0.000) 9.059 28.561 ( 0.524 0.305 0.000) 0.606 28.567 ( 0.798 0.459 0.000) 0.920 28.666 ( -1.273 -0.739 0.000) 1.472 28.698 ( -9.022 -5.531 0.000) 10.583 28.739 ( -0.604 -0.303 0.000) 0.676 28.760 ( -0.064 -0.128 0.000) 0.143 28.772 ( 0.382 0.270 0.000) 0.468 29.713 ( 0.014 0.148 0.000) 0.148 29.738 ( 1.117 0.600 0.000) 1.268 29.779 ( -1.007 -0.586 0.000) 1.165 30.325 ( 9.705 5.742 0.000) 11.277 31.089 ( -7.611 -5.114 0.000) 9.170 31.329 ( -0.789 0.109 0.000) 0.796 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.793 ( -0.000 -0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.318 ( -0.000 -0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 -0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.666 ( -0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 -0.000 0.000) 0.000 1.871 ( -0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 -0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 -0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.374 ( -0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 -0.000 0.000) 0.000 3.616 ( -0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.041 ( -0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 -0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.924 ( -0.000 -0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.705 ( -0.000 -0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.969 ( -0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 -0.000 0.000) 0.000 6.401 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 11.034 ( 0.000 -0.000 0.000) 0.000 11.035 ( -0.000 0.000 0.000) 0.000 11.456 ( 0.000 0.000 0.000) 0.000 11.646 ( 0.000 0.000 0.000) 0.000 11.719 ( 0.000 0.000 0.000) 0.000 11.839 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 0.000) 0.000 12.129 ( 0.000 0.000 0.000) 0.000 12.358 ( 0.000 0.000 0.000) 0.000 12.376 ( -0.000 -0.000 0.000) 0.000 15.151 ( 0.000 0.000 0.000) 0.000 15.154 ( -0.000 0.000 0.000) 0.000 15.166 ( 0.000 0.000 0.000) 0.000 15.297 ( 0.000 0.000 0.000) 0.000 15.367 ( 0.000 0.000 0.000) 0.000 15.423 ( 0.000 0.000 0.000) 0.000 15.436 ( 0.000 -0.000 0.000) 0.000 15.564 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 0.000) 0.000 15.812 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 16.152 ( 0.000 0.000 0.000) 0.000 16.372 ( 0.000 0.000 0.000) 0.000 16.459 ( 0.000 -0.000 0.000) 0.000 16.521 ( 0.000 0.000 0.000) 0.000 16.672 ( 0.000 0.000 0.000) 0.000 16.719 ( 0.000 0.000 0.000) 0.000 26.571 ( 0.000 0.000 0.000) 0.000 26.613 ( 0.000 0.000 0.000) 0.000 26.689 ( 0.000 0.000 0.000) 0.000 26.698 ( -0.000 -0.000 0.000) 0.000 26.733 ( 0.000 0.000 0.000) 0.000 26.752 ( 0.000 -0.000 0.000) 0.000 27.663 ( 0.000 0.000 0.000) 0.000 27.702 ( 0.000 0.000 0.000) 0.000 27.780 ( 0.000 0.000 0.000) 0.000 28.013 ( 0.000 0.000 0.000) 0.000 28.371 ( 0.000 0.000 0.000) 0.000 28.538 ( 0.000 0.000 0.000) 0.000 28.568 ( 0.000 0.000 0.000) 0.000 28.578 ( 0.000 -0.000 0.000) 0.000 28.649 ( 0.000 0.000 0.000) 0.000 28.730 ( 0.000 0.000 0.000) 0.000 28.760 ( 0.000 -0.000 0.000) 0.000 28.777 ( 0.000 0.000 0.000) 0.000 29.713 ( 0.000 0.000 0.000) 0.000 29.757 ( 0.000 0.000 0.000) 0.000 29.762 ( 0.000 -0.000 0.000) 0.000 30.463 ( 0.000 0.000 0.000) 0.000 30.971 ( 0.000 0.000 0.000) 0.000 31.323 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 4.719 8.110 0.000) 9.383 0.567 ( 3.629 6.300 0.000) 7.270 0.606 ( 10.294 11.671 0.000) 15.562 0.751 ( 0.098 0.166 0.000) 0.193 0.929 ( -2.615 -3.424 0.000) 4.308 0.983 ( 5.060 13.952 0.000) 14.841 1.049 ( 0.808 1.411 0.000) 1.626 1.095 ( 5.421 7.206 0.000) 9.018 1.195 ( -6.618 -8.504 0.000) 10.776 1.295 ( -3.249 -3.664 0.000) 4.897 1.330 ( 2.048 -3.007 0.000) 3.638 1.389 ( -2.603 -6.006 0.000) 6.546 1.441 ( -1.836 -2.129 0.000) 2.812 1.512 ( 2.166 -0.099 0.000) 2.168 1.633 ( -4.942 7.027 0.000) 8.591 1.692 ( 6.573 3.722 0.000) 7.554 1.763 ( 0.430 -0.082 0.000) 0.438 1.808 ( 2.204 0.461 0.000) 2.251 1.860 ( 0.947 0.878 0.000) 1.292 1.903 ( -1.600 1.271 0.000) 2.044 1.920 ( 0.494 1.142 0.000) 1.245 2.052 ( -1.495 -2.276 0.000) 2.723 2.138 ( 0.443 -1.096 0.000) 1.182 2.190 ( 4.984 8.798 0.000) 10.112 2.385 ( -1.414 2.890 0.000) 3.217 2.443 ( 3.124 1.486 0.000) 3.459 2.537 ( 0.031 -0.829 0.000) 0.829 2.567 ( 0.984 1.851 0.000) 2.096 2.797 ( -0.702 0.282 0.000) 0.757 2.841 ( -3.358 -5.103 0.000) 6.108 2.855 ( 0.295 -10.375 0.000) 10.379 2.981 ( -6.032 -2.659 0.000) 6.592 3.004 ( 0.000 -0.845 0.000) 0.845 3.177 ( 2.421 -0.739 0.000) 2.531 3.267 ( 0.758 3.334 0.000) 3.419 3.313 ( 1.102 1.747 0.000) 2.066 3.371 ( -0.878 1.853 0.000) 2.050 3.443 ( 5.141 11.256 0.000) 12.375 3.512 ( -5.590 3.727 0.000) 6.718 3.581 ( 7.283 -0.212 0.000) 7.286 3.644 ( 1.026 0.408 0.000) 1.104 3.814 ( 3.369 5.964 0.000) 6.850 3.841 ( 0.602 1.180 0.000) 1.325 3.955 ( -0.028 -1.186 0.000) 1.186 3.961 ( 1.535 1.158 0.000) 1.922 4.057 ( -2.277 -3.435 0.000) 4.122 4.243 ( -3.298 -4.569 0.000) 5.635 4.332 ( -2.328 -2.674 0.000) 3.546 4.356 ( 0.155 -1.647 0.000) 1.654 4.485 ( 0.256 -3.789 0.000) 3.798 4.530 ( 5.404 6.649 0.000) 8.568 4.561 ( -6.886 -9.963 0.000) 12.111 4.569 ( -4.444 0.301 0.000) 4.454 4.707 ( 0.659 -1.229 0.000) 1.394 4.873 ( 2.839 5.610 0.000) 6.287 4.906 ( -2.065 -2.703 0.000) 3.402 5.009 ( 0.917 2.057 0.000) 2.252 5.086 ( -1.446 -3.452 0.000) 3.743 5.370 ( 2.376 4.817 0.000) 5.371 5.410 ( 1.573 2.194 0.000) 2.699 5.500 ( 3.633 6.202 0.000) 7.188 5.684 ( 2.003 -0.676 0.000) 2.114 5.738 ( -1.995 -3.294 0.000) 3.851 5.755 ( 0.049 1.517 0.000) 1.518 5.782 ( -1.766 -3.075 0.000) 3.546 6.054 ( -2.478 -1.397 0.000) 2.845 6.173 ( -6.123 -10.630 0.000) 12.267 6.216 ( -2.508 -4.521 0.000) 5.170 6.461 ( 6.194 3.977 0.000) 7.361 6.580 ( 0.463 7.818 0.000) 7.831 6.885 ( 1.902 1.066 0.000) 2.181 7.541 ( -4.918 -7.873 0.000) 9.283 10.692 ( -0.481 -0.697 0.000) 0.847 10.802 ( 0.610 0.748 0.000) 0.965 10.972 ( -1.276 -1.933 0.000) 2.317 11.110 ( 1.158 1.931 0.000) 2.251 11.196 ( 6.379 11.020 0.000) 12.733 11.629 ( -0.125 -0.133 0.000) 0.183 11.832 ( -2.132 -5.521 0.000) 5.918 11.953 ( -1.179 -0.285 0.000) 1.213 12.054 ( -5.568 -9.642 0.000) 11.134 12.141 ( -0.148 -0.336 0.000) 0.367 12.255 ( 2.414 4.345 0.000) 4.970 12.420 ( 0.178 0.237 0.000) 0.297 15.143 ( 0.127 0.187 0.000) 0.226 15.168 ( -0.419 -0.459 0.000) 0.622 15.170 ( -0.116 -0.435 0.000) 0.450 15.302 ( 0.847 -0.275 0.000) 0.890 15.371 ( -0.928 -0.657 0.000) 1.137 15.417 ( 0.423 1.017 0.000) 1.101 15.471 ( -1.090 -2.548 0.000) 2.772 15.535 ( -0.435 0.705 0.000) 0.828 15.642 ( 0.180 0.310 0.000) 0.358 15.677 ( -1.513 -2.890 0.000) 3.263 15.730 ( 2.352 4.075 0.000) 4.705 16.000 ( -1.414 -2.449 0.000) 2.828 16.180 ( -1.137 -1.878 0.000) 2.195 16.383 ( -0.753 -0.423 0.000) 0.864 16.442 ( 1.963 -1.596 0.000) 2.530 16.491 ( -1.776 4.159 0.000) 4.522 16.623 ( 5.330 2.327 0.000) 5.816 16.712 ( -1.083 1.709 0.000) 2.023 26.546 ( 0.664 1.191 0.000) 1.364 26.624 ( -0.110 -0.206 0.000) 0.234 26.703 ( -0.606 -0.857 0.000) 1.049 26.716 ( -0.274 -0.539 0.000) 0.605 26.734 ( -0.309 -0.299 0.000) 0.430 26.744 ( 0.215 -0.014 0.000) 0.215 27.644 ( 0.550 0.957 0.000) 1.103 27.726 ( -0.719 -1.411 0.000) 1.583 27.769 ( -0.222 -0.259 0.000) 0.341 28.025 ( 2.468 5.207 0.000) 5.762 28.151 ( 3.271 4.464 0.000) 5.534 28.557 ( 0.271 0.466 0.000) 0.539 28.564 ( 0.559 0.970 0.000) 1.120 28.673 ( -0.906 -1.563 0.000) 1.806 28.747 ( 0.151 0.048 0.000) 0.159 28.750 ( -5.353 -8.839 0.000) 10.334 28.754 ( -0.543 -0.666 0.000) 0.859 28.771 ( 0.311 0.471 0.000) 0.564 29.714 ( 0.452 0.383 0.000) 0.592 29.729 ( 0.372 0.903 0.000) 0.977 29.786 ( -0.751 -1.314 0.000) 1.514 30.268 ( 6.097 10.384 0.000) 12.042 31.175 ( -3.887 -4.713 0.000) 6.109 31.292 ( -1.233 -3.950 0.000) 4.138 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 1.717 5.487 0.000) 5.749 0.734 ( 6.327 4.357 0.000) 7.682 0.755 ( 0.036 2.080 0.000) 2.080 0.844 ( -3.424 -3.051 0.000) 4.587 0.876 ( 10.396 5.209 0.000) 11.628 0.972 ( -8.575 -2.778 0.000) 9.014 1.047 ( 0.393 -6.901 0.000) 6.912 1.062 ( -1.309 1.535 0.000) 2.017 1.166 ( -4.757 -1.597 0.000) 5.018 1.244 ( 5.340 -1.323 0.000) 5.502 1.321 ( 1.484 -3.374 0.000) 3.686 1.389 ( -2.448 -1.759 0.000) 3.014 1.395 ( 1.434 3.617 0.000) 3.890 1.546 ( -1.295 5.384 0.000) 5.538 1.638 ( -0.089 1.911 0.000) 1.913 1.735 ( 0.013 -1.680 0.000) 1.680 1.779 ( -1.848 4.403 0.000) 4.775 1.824 ( -4.075 1.061 0.000) 4.211 1.907 ( 3.645 -1.619 0.000) 3.989 1.932 ( 1.443 -1.762 0.000) 2.277 1.970 ( 3.513 5.528 0.000) 6.550 2.011 ( -0.900 -1.028 0.000) 1.366 2.164 ( 3.250 3.448 0.000) 4.738 2.344 ( 3.078 6.147 0.000) 6.874 2.390 ( -1.386 2.070 0.000) 2.491 2.501 ( 2.580 -4.030 0.000) 4.785 2.533 ( 1.758 -1.265 0.000) 2.166 2.591 ( 0.157 -2.453 0.000) 2.458 2.731 ( -5.516 -2.555 0.000) 6.079 2.744 ( -4.624 2.423 0.000) 5.220 2.754 ( 0.490 -4.671 0.000) 4.696 2.899 ( -2.371 0.175 0.000) 2.377 2.980 ( 0.621 -4.272 0.000) 4.317 3.261 ( 5.084 0.462 0.000) 5.105 3.287 ( -1.864 2.925 0.000) 3.469 3.341 ( 0.509 0.952 0.000) 1.079 3.398 ( 1.740 -1.767 0.000) 2.480 3.465 ( -2.368 7.053 0.000) 7.440 3.576 ( 1.356 2.698 0.000) 3.020 3.673 ( 2.095 -1.361 0.000) 2.499 3.702 ( -1.457 7.575 0.000) 7.714 3.830 ( 0.016 -1.706 0.000) 1.706 3.887 ( 8.441 0.081 0.000) 8.442 3.908 ( -3.436 -3.480 0.000) 4.890 4.011 ( -0.520 -2.392 0.000) 2.448 4.058 ( 2.817 3.342 0.000) 4.371 4.199 ( -3.210 5.244 0.000) 6.148 4.205 ( -6.376 -6.548 0.000) 9.139 4.384 ( -3.710 -2.213 0.000) 4.320 4.417 ( 8.169 -0.661 0.000) 8.195 4.472 ( -0.986 -3.404 0.000) 3.544 4.491 ( -2.071 -0.857 0.000) 2.241 4.686 ( -3.255 3.039 0.000) 4.453 4.698 ( 5.410 5.671 0.000) 7.838 4.856 ( 0.427 -2.119 0.000) 2.161 4.924 ( -2.422 2.327 0.000) 3.359 4.963 ( -6.166 -6.528 0.000) 8.980 5.022 ( 5.835 -7.637 0.000) 9.611 5.438 ( 0.435 1.823 0.000) 1.874 5.486 ( 3.139 4.665 0.000) 5.623 5.627 ( 3.284 4.783 0.000) 5.802 5.691 ( -0.673 -0.654 0.000) 0.939 5.715 ( -1.847 -2.678 0.000) 3.253 5.759 ( -1.572 7.037 0.000) 7.211 5.779 ( 0.910 4.842 0.000) 4.927 5.966 ( -4.966 -9.106 0.000) 10.372 6.017 ( 2.319 -6.807 0.000) 7.191 6.105 ( -2.093 -5.809 0.000) 6.174 6.539 ( -4.981 11.321 0.000) 12.368 6.697 ( 4.727 2.504 0.000) 5.350 6.925 ( 3.897 -4.443 0.000) 5.910 7.387 ( -4.200 -4.088 0.000) 5.861 10.688 ( -0.064 0.341 0.000) 0.347 10.814 ( -0.568 1.435 0.000) 1.543 10.936 ( 1.457 -4.723 0.000) 4.943 11.131 ( -1.654 3.876 0.000) 4.214 11.433 ( 7.251 9.516 0.000) 11.964 11.641 ( 0.863 1.194 0.000) 1.473 11.739 ( -3.016 -3.129 0.000) 4.346 11.845 ( -6.036 -9.763 0.000) 11.478 11.944 ( 1.145 -1.773 0.000) 2.110 12.137 ( -0.369 0.385 0.000) 0.533 12.338 ( 2.674 3.126 0.000) 4.114 12.405 ( -1.827 -0.547 0.000) 1.907 15.148 ( 0.235 0.082 0.000) 0.249 15.157 ( -0.343 -0.161 0.000) 0.379 15.165 ( -0.058 -0.305 0.000) 0.310 15.314 ( -0.644 1.124 0.000) 1.295 15.353 ( 0.553 -1.047 0.000) 1.184 15.428 ( -0.262 -1.859 0.000) 1.878 15.437 ( -0.472 1.306 0.000) 1.388 15.529 ( 0.849 -1.573 0.000) 1.787 15.632 ( -1.112 -1.098 0.000) 1.563 15.647 ( 0.011 0.289 0.000) 0.289 15.811 ( 2.119 3.497 0.000) 4.089 15.945 ( -1.613 -2.805 0.000) 3.236 16.157 ( -0.476 -0.217 0.000) 0.523 16.375 ( -0.246 0.408 0.000) 0.477 16.437 ( 0.607 -2.294 0.000) 2.373 16.535 ( 0.700 3.873 0.000) 3.936 16.672 ( 0.127 -2.994 0.000) 2.997 16.727 ( 0.394 3.906 0.000) 3.926 26.571 ( 0.684 1.258 0.000) 1.432 26.614 ( -0.475 -0.639 0.000) 0.796 26.692 ( -0.125 0.190 0.000) 0.227 26.703 ( -0.703 -0.291 0.000) 0.761 26.727 ( 0.165 -0.675 0.000) 0.695 26.749 ( 0.237 -0.180 0.000) 0.297 27.664 ( 0.470 0.941 0.000) 1.052 27.703 ( -0.555 -0.908 0.000) 1.064 27.767 ( 0.397 -0.734 0.000) 0.834 28.086 ( -2.633 7.722 0.000) 8.158 28.290 ( 8.411 1.130 0.000) 8.487 28.558 ( -6.075 -8.042 0.000) 10.079 28.565 ( 0.240 0.120 0.000) 0.268 28.584 ( 0.345 1.257 0.000) 1.304 28.644 ( -0.470 -1.491 0.000) 1.563 28.738 ( -0.697 0.197 0.000) 0.725 28.752 ( 0.451 -0.461 0.000) 0.645 28.778 ( 0.052 0.241 0.000) 0.247 29.721 ( -0.310 0.737 0.000) 0.800 29.748 ( 1.000 0.337 0.000) 1.055 29.766 ( -0.589 -0.673 0.000) 0.894 30.462 ( 4.430 7.272 0.000) 8.515 31.040 ( -6.909 0.327 0.000) 6.916 31.254 ( 2.845 -7.146 0.000) 7.691 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -5.458 1.070 0.000) 5.562 0.705 ( -5.933 -0.493 0.000) 5.953 0.767 ( -1.876 -1.374 0.000) 2.325 0.805 ( -9.173 -2.130 0.000) 9.417 0.866 ( 3.904 0.750 0.000) 3.975 0.992 ( 3.799 2.747 0.000) 4.688 1.044 ( -1.210 2.535 0.000) 2.809 1.101 ( 9.323 -5.388 0.000) 10.768 1.157 ( 1.948 2.100 0.000) 2.864 1.275 ( 1.037 -5.737 0.000) 5.830 1.304 ( 1.162 -1.130 0.000) 1.621 1.374 ( -6.824 1.868 0.000) 7.075 1.392 ( 3.100 0.797 0.000) 3.200 1.538 ( -4.023 2.856 0.000) 4.934 1.692 ( 4.384 2.244 0.000) 4.925 1.741 ( -0.297 0.672 0.000) 0.735 1.761 ( -3.866 -0.617 0.000) 3.915 1.775 ( -3.206 3.858 0.000) 5.017 1.892 ( -1.980 -0.189 0.000) 1.989 1.933 ( 0.840 -2.012 0.000) 2.181 2.009 ( -1.577 -1.420 0.000) 2.122 2.014 ( 1.499 0.152 0.000) 1.507 2.177 ( -7.189 -2.488 0.000) 7.607 2.350 ( -6.797 0.279 0.000) 6.803 2.395 ( 2.791 5.152 0.000) 5.860 2.470 ( -0.522 -5.545 0.000) 5.569 2.530 ( -0.383 -2.423 0.000) 2.453 2.577 ( 2.063 -0.132 0.000) 2.067 2.699 ( 2.578 1.754 0.000) 3.118 2.758 ( 0.743 4.450 0.000) 4.512 2.787 ( 4.394 -1.193 0.000) 4.553 2.900 ( 2.064 2.100 0.000) 2.945 2.975 ( 3.114 -2.648 0.000) 4.088 3.219 ( -4.230 -0.402 0.000) 4.249 3.336 ( -2.178 -0.546 0.000) 2.245 3.342 ( -1.046 -0.005 0.000) 1.046 3.369 ( 1.297 -0.464 0.000) 1.378 3.558 ( 0.623 6.344 0.000) 6.375 3.584 ( -1.669 -0.335 0.000) 1.702 3.610 ( -3.269 -5.587 0.000) 6.473 3.696 ( -6.533 5.346 0.000) 8.442 3.832 ( 1.220 -0.993 0.000) 1.573 3.901 ( 4.541 1.554 0.000) 4.799 3.903 ( -4.906 -8.302 0.000) 9.644 4.007 ( 1.777 -0.558 0.000) 1.863 4.051 ( -6.595 -0.301 0.000) 6.602 4.168 ( 10.595 3.882 0.000) 11.283 4.205 ( -2.451 5.412 0.000) 5.941 4.382 ( -1.980 -4.748 0.000) 5.144 4.421 ( 5.237 1.085 0.000) 5.348 4.465 ( -1.171 -0.419 0.000) 1.244 4.547 ( 6.497 -3.477 0.000) 7.369 4.682 ( -1.995 5.703 0.000) 6.042 4.687 ( -8.288 -1.613 0.000) 8.443 4.866 ( 1.607 -2.192 0.000) 2.718 4.911 ( -0.933 2.445 0.000) 2.617 4.955 ( 8.594 2.752 0.000) 9.024 5.031 ( 3.887 -8.215 0.000) 9.089 5.441 ( -1.341 0.457 0.000) 1.417 5.484 ( -6.014 -0.314 0.000) 6.023 5.622 ( -5.502 -0.301 0.000) 5.510 5.697 ( 0.687 0.044 0.000) 0.688 5.715 ( 3.177 0.284 0.000) 3.190 5.741 ( -7.486 4.917 0.000) 8.956 5.784 ( -3.512 1.882 0.000) 3.985 5.965 ( 10.387 -0.231 0.000) 10.389 6.012 ( 5.435 -4.775 0.000) 7.234 6.120 ( 6.277 -2.002 0.000) 6.588 6.529 ( -8.341 9.649 0.000) 12.754 6.714 ( -3.491 -2.176 0.000) 4.113 6.910 ( 1.100 -5.465 0.000) 5.575 7.393 ( 5.989 1.359 0.000) 6.142 10.689 ( -0.203 0.202 0.000) 0.286 10.812 ( -1.079 1.222 0.000) 1.630 10.938 ( 3.454 -3.631 0.000) 5.011 11.131 ( -2.549 3.387 0.000) 4.239 11.433 ( -11.878 -1.518 0.000) 11.975 11.643 ( -1.501 -0.243 0.000) 1.521 11.732 ( 3.762 1.228 0.000) 3.958 11.845 ( 11.472 0.345 0.000) 11.477 11.949 ( 1.462 -1.971 0.000) 2.454 12.137 ( -0.180 0.523 0.000) 0.553 12.339 ( -3.993 -0.783 0.000) 4.069 12.405 ( 1.372 1.329 0.000) 1.911 15.147 ( -0.187 -0.106 0.000) 0.215 15.159 ( 0.382 0.186 0.000) 0.425 15.163 ( 0.220 -0.129 0.000) 0.255 15.302 ( -1.232 1.049 0.000) 1.618 15.363 ( 0.868 -0.908 0.000) 1.256 15.420 ( 1.195 -0.075 0.000) 1.198 15.442 ( -0.470 0.557 0.000) 0.729 15.540 ( 1.688 -1.920 0.000) 2.557 15.628 ( 1.230 0.662 0.000) 1.397 15.647 ( -0.256 0.135 0.000) 0.290 15.811 ( -4.088 -0.087 0.000) 4.089 15.945 ( 3.236 -0.006 0.000) 3.236 16.157 ( 0.448 0.299 0.000) 0.538 16.380 ( 0.096 0.431 0.000) 0.442 16.427 ( 0.630 -1.363 0.000) 1.501 16.553 ( -2.089 0.726 0.000) 2.212 16.641 ( -0.837 -0.232 0.000) 0.869 16.745 ( -1.171 0.538 0.000) 1.289 26.571 ( -1.418 0.025 0.000) 1.419 26.614 ( 0.786 0.102 0.000) 0.793 26.693 ( -0.088 0.121 0.000) 0.150 26.702 ( 0.624 0.535 0.000) 0.821 26.728 ( 0.588 -0.508 0.000) 0.777 26.747 ( -0.090 -0.256 0.000) 0.272 27.664 ( -1.052 0.061 0.000) 1.053 27.703 ( 1.020 0.041 0.000) 1.020 27.767 ( 0.471 -0.716 0.000) 0.857 28.090 ( -5.143 6.345 0.000) 8.167 28.281 ( -5.421 -6.701 0.000) 8.620 28.563 ( 10.074 0.996 0.000) 10.123 28.565 ( -0.225 -0.147 0.000) 0.269 28.584 ( -1.261 0.329 0.000) 1.303 28.644 ( 1.529 -0.340 0.000) 1.566 28.738 ( 0.136 0.673 0.000) 0.686 28.753 ( 0.233 -0.599 0.000) 0.642 28.778 ( -0.255 0.084 0.000) 0.268 29.720 ( -0.565 0.654 0.000) 0.864 29.747 ( -0.727 -0.653 0.000) 0.977 29.767 ( 0.835 0.132 0.000) 0.845 30.460 ( -8.603 -0.132 0.000) 8.604 31.049 ( 3.695 6.317 0.000) 7.318 31.247 ( 4.342 -6.279 0.000) 7.634 ======================= Grid point 15 (8/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -0.000 -0.000 0.000) 0.000 0.761 ( -0.586 -1.173 0.000) 1.311 0.761 ( 0.586 1.173 0.000) 1.311 0.843 ( -0.000 -0.000 0.000) 0.000 0.908 ( -0.000 -0.000 0.000) 0.000 0.962 ( -0.595 -1.190 0.000) 1.330 0.962 ( 0.595 1.190 0.000) 1.330 1.134 ( 0.000 -0.000 0.000) 0.000 1.136 ( -0.541 -1.082 0.000) 1.210 1.136 ( 0.541 1.082 0.000) 1.210 1.346 ( -1.143 -2.286 0.000) 2.555 1.346 ( 1.143 2.286 0.000) 2.555 1.440 ( -0.000 -0.000 0.000) 0.000 1.655 ( -0.962 -1.924 0.000) 2.151 1.655 ( 0.962 1.924 0.000) 2.151 1.655 ( 0.000 0.000 0.000) 0.000 1.870 ( -1.510 -3.020 0.000) 3.377 1.870 ( 1.510 3.020 0.000) 3.377 1.872 ( -1.995 -3.991 0.000) 4.462 1.872 ( 1.995 3.991 0.000) 4.462 2.000 ( -0.000 -0.000 0.000) 0.000 2.005 ( -0.000 -0.000 0.000) 0.000 2.298 ( 0.000 -0.000 0.000) 0.000 2.396 ( -1.586 -3.171 0.000) 3.546 2.396 ( 1.586 3.171 0.000) 3.546 2.434 ( 0.000 -0.000 0.000) 0.000 2.522 ( -0.580 -1.161 0.000) 1.298 2.522 ( 0.580 1.161 0.000) 1.298 2.703 ( -0.535 -1.070 0.000) 1.196 2.703 ( 0.535 1.070 0.000) 1.196 2.858 ( -3.279 -6.558 0.000) 7.332 2.858 ( 3.279 6.558 0.000) 7.332 2.902 ( -0.000 -0.000 0.000) 0.000 3.301 ( -0.000 -0.000 0.000) 0.000 3.337 ( -0.987 -1.974 0.000) 2.207 3.337 ( 0.987 1.974 0.000) 2.207 3.351 ( -0.000 -0.000 0.000) 0.000 3.596 ( -2.106 -4.213 0.000) 4.710 3.596 ( 2.106 4.213 0.000) 4.710 3.602 ( -0.000 -0.000 0.000) 0.000 3.837 ( -1.146 -2.293 0.000) 2.564 3.837 ( 1.146 2.293 0.000) 2.564 3.886 ( -1.923 -3.847 0.000) 4.301 3.886 ( 1.923 3.847 0.000) 4.301 3.918 ( 0.000 0.000 0.000) 0.000 3.982 ( -0.000 -0.000 0.000) 0.000 4.290 ( -3.915 -7.829 0.000) 8.753 4.290 ( 3.915 7.829 0.000) 8.753 4.355 ( -3.525 -7.051 0.000) 7.883 4.355 ( 3.525 7.051 0.000) 7.883 4.401 ( -0.000 -0.000 0.000) 0.000 4.488 ( 0.000 -0.000 0.000) 0.000 4.797 ( -0.000 -0.000 0.000) 0.000 4.801 ( -3.804 -7.609 0.000) 8.507 4.801 ( 3.804 7.609 0.000) 8.507 4.841 ( -0.732 -1.464 0.000) 1.637 4.841 ( 0.732 1.464 0.000) 1.637 4.993 ( 0.000 -0.000 0.000) 0.000 5.457 ( -0.000 -0.000 0.000) 0.000 5.592 ( -2.462 -4.924 0.000) 5.505 5.592 ( 2.462 4.924 0.000) 5.505 5.695 ( -0.000 -0.000 0.000) 0.000 5.789 ( -3.795 -7.589 0.000) 8.485 5.789 ( 3.795 7.589 0.000) 8.485 5.875 ( -1.966 -3.933 0.000) 4.397 5.875 ( 1.966 3.933 0.000) 4.397 5.955 ( -3.788 -7.576 0.000) 8.471 5.955 ( 3.788 7.576 0.000) 8.471 6.724 ( -0.000 -0.000 0.000) 0.000 6.767 ( -4.609 -9.219 0.000) 10.307 6.767 ( 4.609 9.219 0.000) 10.307 7.347 ( -0.000 -0.000 0.000) 0.000 10.693 ( -0.000 -0.000 0.000) 0.000 10.858 ( -1.464 -2.927 0.000) 3.273 10.858 ( 1.464 2.927 0.000) 3.273 11.169 ( -0.000 -0.000 0.000) 0.000 11.638 ( -5.019 -10.038 0.000) 11.222 11.638 ( 5.019 10.038 0.000) 11.222 11.680 ( -1.189 -2.378 0.000) 2.659 11.680 ( 1.189 2.378 0.000) 2.659 11.924 ( -0.000 -0.000 0.000) 0.000 12.143 ( -0.000 -0.000 0.000) 0.000 12.385 ( -0.742 -1.485 0.000) 1.660 12.385 ( 0.742 1.485 0.000) 1.660 15.148 ( -0.000 -0.000 0.000) 0.000 15.159 ( -0.100 -0.200 0.000) 0.223 15.159 ( 0.100 0.200 0.000) 0.223 15.338 ( -0.606 -1.212 0.000) 1.355 15.338 ( 0.606 1.212 0.000) 1.355 15.395 ( 0.000 -0.000 0.000) 0.000 15.482 ( -1.259 -2.518 0.000) 2.815 15.482 ( 1.259 2.518 0.000) 2.815 15.624 ( -0.000 -0.000 0.000) 0.000 15.651 ( -0.000 -0.000 0.000) 0.000 15.881 ( -1.626 -3.251 0.000) 3.635 15.881 ( 1.626 3.251 0.000) 3.635 16.155 ( -0.000 -0.000 0.000) 0.000 16.396 ( -0.705 -1.410 0.000) 1.576 16.396 ( 0.705 1.410 0.000) 1.576 16.610 ( -1.487 -2.974 0.000) 3.324 16.610 ( 1.487 2.974 0.000) 3.324 16.765 ( -0.000 -0.000 0.000) 0.000 26.596 ( -0.542 -1.083 0.000) 1.211 26.596 ( 0.542 1.083 0.000) 1.211 26.698 ( -0.120 -0.241 0.000) 0.269 26.698 ( 0.120 0.241 0.000) 0.269 26.717 ( 0.000 -0.000 0.000) 0.000 26.746 ( -0.000 -0.000 0.000) 0.000 27.684 ( -0.473 -0.945 0.000) 1.057 27.684 ( 0.473 0.945 0.000) 1.057 27.759 ( -0.000 -0.000 0.000) 0.000 28.243 ( -2.919 -5.838 0.000) 6.527 28.243 ( 2.919 5.838 0.000) 6.527 28.456 ( -0.000 -0.000 0.000) 0.000 28.566 ( -0.000 -0.000 0.000) 0.000 28.613 ( -0.731 -1.462 0.000) 1.635 28.613 ( 0.731 1.462 0.000) 1.635 28.744 ( -0.178 -0.356 0.000) 0.398 28.744 ( 0.178 0.356 0.000) 0.398 28.780 ( -0.000 -0.000 0.000) 0.000 29.733 ( -0.000 -0.000 0.000) 0.000 29.753 ( -0.241 -0.483 0.000) 0.540 29.753 ( 0.241 0.483 0.000) 0.540 30.546 ( 0.000 0.000 0.000) 0.000 31.107 ( -2.838 -5.676 0.000) 6.346 31.107 ( 2.838 5.676 0.000) 6.346 ======================= Grid point 43 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 0.000 19.788) 19.788 0.400 ( 0.000 0.000 19.788) 19.788 0.767 ( 0.000 0.000 35.305) 35.305 0.813 ( 0.000 0.000 5.654) 5.654 0.813 ( -0.000 0.000 5.654) 5.654 1.027 ( 0.000 0.000 0.071) 0.071 1.027 ( 0.000 0.000 0.071) 0.071 1.319 ( 0.000 0.000 8.691) 8.691 1.460 ( 0.000 0.000 10.470) 10.470 1.471 ( 0.000 0.000 0.033) 0.033 1.471 ( -0.000 -0.000 0.033) 0.033 1.484 ( 0.000 0.000 -2.001) 2.001 1.484 ( 0.000 0.000 -2.001) 2.001 1.555 ( 0.000 -0.000 1.582) 1.582 1.555 ( 0.000 -0.000 1.582) 1.582 1.560 ( 0.000 0.000 4.974) 4.974 1.581 ( -0.000 0.000 -3.826) 3.826 1.792 ( 0.000 0.000 -5.412) 5.412 1.792 ( 0.000 0.000 -5.412) 5.412 1.927 ( 0.000 -0.000 0.668) 0.668 1.927 ( -0.000 -0.000 0.668) 0.668 1.971 ( 0.000 -0.000 4.599) 4.599 2.155 ( 0.000 -0.000 1.092) 1.092 2.409 ( 0.000 -0.000 4.969) 4.969 2.409 ( -0.000 -0.000 4.969) 4.969 2.642 ( 0.000 -0.000 10.442) 10.442 2.642 ( 0.000 0.000 10.442) 10.442 2.658 ( -0.000 0.000 -1.909) 1.909 2.979 ( 0.000 0.000 -9.584) 9.584 2.993 ( 0.000 0.000 -0.441) 0.441 2.993 ( 0.000 -0.000 -0.441) 0.441 3.096 ( 0.000 -0.000 0.429) 0.429 3.096 ( 0.000 0.000 0.429) 0.429 3.097 ( 0.000 0.000 -1.278) 1.278 3.205 ( 0.000 0.000 -2.827) 2.827 3.272 ( 0.000 0.000 4.332) 4.332 3.301 ( -0.000 0.000 0.328) 0.328 3.301 ( 0.000 0.000 0.328) 0.328 3.530 ( 0.000 -0.000 -0.654) 0.654 3.530 ( 0.000 -0.000 -0.654) 0.654 3.677 ( 0.000 0.000 -5.648) 5.648 3.759 ( 0.000 -0.000 8.989) 8.989 3.759 ( 0.000 0.000 8.989) 8.989 3.867 ( 0.000 0.000 -3.679) 3.679 4.066 ( 0.000 -0.000 0.319) 0.319 4.066 ( 0.000 0.000 0.319) 0.319 4.337 ( 0.000 0.000 -2.433) 2.433 4.337 ( -0.000 0.000 -2.433) 2.433 4.459 ( -0.000 0.000 -7.353) 7.353 4.561 ( -0.000 -0.000 -3.570) 3.570 4.561 ( 0.000 -0.000 -3.570) 3.570 4.565 ( 0.000 0.000 -13.011) 13.011 4.599 ( -0.000 0.000 5.188) 5.188 4.664 ( -0.000 0.000 -7.741) 7.741 4.664 ( 0.000 0.000 -7.741) 7.741 5.001 ( 0.000 0.000 2.805) 2.805 5.001 ( -0.000 -0.000 2.805) 2.805 5.213 ( 0.000 0.000 14.205) 14.205 5.436 ( 0.000 0.000 13.496) 13.496 5.469 ( -0.000 0.000 10.127) 10.127 5.469 ( 0.000 0.000 10.127) 10.127 5.729 ( -0.000 0.000 -3.825) 3.825 5.791 ( -0.000 0.000 1.173) 1.173 5.821 ( 0.000 -0.000 -1.533) 1.533 5.821 ( -0.000 0.000 -1.533) 1.533 6.071 ( 0.000 -0.000 -12.985) 12.985 6.416 ( 0.000 -0.000 1.989) 1.989 6.416 ( 0.000 0.000 1.989) 1.989 6.517 ( 0.000 -0.000 3.971) 3.971 6.652 ( 0.000 -0.000 -4.290) 4.290 6.837 ( -0.000 0.000 -0.083) 0.083 6.837 ( 0.000 0.000 -0.083) 0.083 10.806 ( 0.000 -0.000 2.551) 2.551 10.806 ( 0.000 0.000 2.551) 2.551 10.941 ( -0.000 -0.000 10.374) 10.374 11.057 ( 0.000 0.000 -0.999) 0.999 11.057 ( 0.000 0.000 -0.999) 0.999 11.683 ( 0.000 0.000 3.291) 3.291 11.970 ( 0.000 0.000 0.393) 0.393 11.970 ( -0.000 -0.000 0.393) 0.393 12.135 ( 0.000 -0.000 -1.081) 1.081 12.135 ( 0.000 -0.000 -1.081) 1.081 12.238 ( 0.000 0.000 -3.978) 3.978 12.365 ( -0.000 0.000 -2.707) 2.707 15.175 ( 0.000 -0.000 -0.403) 0.403 15.175 ( 0.000 -0.000 -0.403) 0.403 15.313 ( 0.000 -0.000 -0.490) 0.490 15.313 ( -0.000 -0.000 -0.490) 0.490 15.402 ( -0.000 -0.000 1.398) 1.398 15.402 ( 0.000 0.000 1.398) 1.398 15.528 ( 0.000 -0.000 -0.444) 0.444 15.616 ( 0.000 0.000 -3.719) 3.719 15.616 ( 0.000 0.000 -1.813) 1.813 15.616 ( -0.000 0.000 -1.813) 1.813 15.812 ( -0.000 0.000 4.822) 4.822 16.052 ( 0.000 -0.000 0.186) 0.186 16.288 ( -0.000 -0.000 0.412) 0.412 16.288 ( -0.000 0.000 0.412) 0.412 16.401 ( 0.000 -0.000 0.179) 0.179 16.405 ( 0.000 0.000 -0.059) 0.059 16.463 ( 0.000 -0.000 -1.571) 1.571 16.463 ( 0.000 0.000 -1.571) 1.571 26.526 ( 0.000 0.000 0.469) 0.469 26.622 ( 0.000 0.000 -0.471) 0.471 26.727 ( 0.000 0.000 -0.097) 0.097 26.727 ( 0.000 0.000 -0.097) 0.097 26.728 ( 0.000 0.000 -0.177) 0.177 26.728 ( 0.000 0.000 -0.177) 0.177 27.643 ( -0.000 0.000 1.865) 1.865 27.766 ( 0.000 0.000 -0.813) 0.813 27.766 ( 0.000 0.000 -0.813) 0.813 27.859 ( -0.000 0.000 -3.676) 3.676 27.982 ( -0.000 0.000 -5.151) 5.151 27.982 ( -0.000 -0.000 -5.151) 5.151 28.622 ( -0.000 0.000 7.359) 7.359 28.622 ( 0.000 0.000 7.359) 7.359 28.816 ( 0.000 -0.000 6.219) 6.219 28.816 ( 0.000 0.000 6.219) 6.219 28.888 ( 0.000 -0.000 10.310) 10.310 29.700 ( 0.000 -0.000 -0.318) 0.318 29.700 ( 0.000 0.000 -0.318) 0.318 29.861 ( 0.000 -0.000 -1.488) 1.488 29.861 ( 0.000 -0.000 -1.488) 1.488 29.928 ( 0.000 -0.000 -4.590) 4.590 30.335 ( 0.000 -0.000 -0.681) 0.681 31.246 ( -0.000 -0.000 -11.172) 11.172 ======================= Grid point 44 (10/32) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 5.182 2.434 10.684) 12.121 0.516 ( 8.224 5.523 12.464) 15.922 0.779 ( -2.446 -1.800 6.863) 7.505 0.825 ( 0.013 0.529 6.454) 6.475 0.946 ( 3.809 2.554 14.858) 15.550 1.036 ( 3.263 0.039 6.281) 7.078 1.051 ( 1.103 1.703 1.380) 2.454 1.191 ( -0.533 -0.317 19.345) 19.355 1.323 ( -7.508 -4.595 -1.352) 8.905 1.388 ( -4.082 -2.667 -0.029) 4.876 1.416 ( -5.685 -3.425 1.943) 6.915 1.466 ( -3.969 -1.514 -1.177) 4.408 1.475 ( -0.180 -0.055 4.965) 4.968 1.538 ( -2.645 1.351 -0.574) 3.025 1.584 ( 3.639 0.098 3.750) 5.227 1.639 ( 7.105 1.911 2.182) 7.674 1.699 ( 5.115 3.785 -0.536) 6.386 1.764 ( -1.250 0.515 -1.306) 1.880 1.839 ( 3.695 1.309 -2.819) 4.828 1.918 ( -1.445 -0.522 1.748) 2.327 1.931 ( 0.752 0.150 0.116) 0.776 2.048 ( 4.173 2.443 0.487) 4.860 2.170 ( 2.314 1.412 2.498) 3.687 2.365 ( -4.117 -2.299 7.357) 8.739 2.425 ( 0.954 0.502 2.233) 2.479 2.473 ( -11.404 -6.688 7.936) 15.419 2.587 ( -0.704 -0.235 3.629) 3.704 2.705 ( -2.270 -1.457 8.360) 8.785 2.803 ( -1.659 -2.448 3.179) 4.342 2.930 ( -6.980 -3.403 -0.079) 7.766 2.980 ( -5.540 1.905 0.643) 5.894 3.005 ( 0.108 -0.060 0.373) 0.393 3.060 ( 0.872 -6.218 0.306) 6.287 3.167 ( 0.470 6.134 -2.480) 6.633 3.195 ( 1.331 -0.526 -1.063) 1.783 3.313 ( 3.485 1.283 2.001) 4.219 3.343 ( 3.433 -1.431 2.884) 4.706 3.377 ( 3.370 4.173 3.927) 6.648 3.473 ( -1.940 -2.792 -1.462) 3.700 3.555 ( 1.306 2.893 -0.722) 3.256 3.728 ( 1.359 0.211 2.418) 2.782 3.743 ( 3.041 -0.724 2.457) 3.976 3.780 ( 2.123 3.945 3.249) 5.535 3.922 ( 2.847 1.563 2.693) 4.219 4.085 ( 0.401 0.442 3.750) 3.797 4.088 ( 0.698 0.171 0.225) 0.753 4.304 ( -3.621 -3.923 -4.251) 6.825 4.340 ( -3.509 1.690 -3.392) 5.164 4.383 ( -4.593 -6.126 -3.240) 8.314 4.431 ( -0.147 2.688 -0.792) 2.806 4.470 ( -4.221 -2.680 -3.957) 6.377 4.557 ( 0.749 -2.389 -3.260) 4.111 4.610 ( -0.387 1.515 -4.077) 4.367 4.755 ( 5.106 2.194 0.230) 5.562 4.824 ( 6.502 5.023 -6.913) 10.737 4.919 ( -7.153 -3.418 6.436) 10.211 4.989 ( -0.176 -1.617 2.990) 3.403 5.207 ( -1.715 -0.761 9.520) 9.703 5.368 ( -1.466 -0.903 3.315) 3.736 5.476 ( 2.111 1.272 9.442) 9.758 5.502 ( 3.733 2.206 13.310) 13.999 5.691 ( -2.782 -1.477 -4.406) 5.416 5.769 ( -1.809 -1.328 1.725) 2.830 5.783 ( -2.655 -1.434 -0.791) 3.120 5.807 ( -1.426 -0.475 -1.006) 1.808 6.056 ( -1.981 -1.103 -11.866) 12.080 6.201 ( -6.836 -5.189 7.927) 11.683 6.372 ( -3.196 0.371 -0.039) 3.218 6.455 ( -2.248 -2.810 5.027) 6.183 6.527 ( 4.959 3.095 2.959) 6.552 6.853 ( 1.347 0.921 -0.568) 1.728 7.362 ( 9.082 5.144 -19.207) 21.860 10.769 ( -2.024 -1.077 4.373) 4.937 10.822 ( 1.248 0.664 3.186) 3.486 11.017 ( 3.318 1.203 5.004) 6.123 11.061 ( -0.742 1.029 -0.195) 1.284 11.089 ( 5.235 2.240 0.436) 5.711 11.666 ( -1.056 -0.612 2.884) 3.132 11.910 ( -4.794 -2.373 0.388) 5.363 11.970 ( 0.284 -0.264 0.356) 0.526 12.115 ( -3.904 -2.250 -3.864) 5.936 12.146 ( -0.207 -0.047 -1.496) 1.511 12.211 ( 0.999 0.520 0.059) 1.128 12.386 ( 1.309 0.771 -2.187) 2.663 15.166 ( -0.846 -0.642 -0.578) 1.209 15.170 ( -0.406 -0.064 -0.300) 0.509 15.195 ( -4.754 -2.833 2.576) 6.104 15.305 ( -0.615 -0.044 -0.071) 0.620 15.398 ( -0.239 -0.540 1.063) 1.216 15.413 ( 0.654 0.583 1.224) 1.506 15.509 ( -1.471 -0.794 0.067) 1.673 15.555 ( -1.001 -0.677 0.226) 1.229 15.624 ( 0.441 0.236 -1.355) 1.444 15.659 ( 2.241 1.299 -1.581) 3.035 15.746 ( -2.723 -1.570 3.934) 5.036 16.033 ( -1.654 -0.959 -0.062) 1.913 16.231 ( -3.015 -1.740 0.886) 3.592 16.379 ( 0.623 0.363 -3.057) 3.141 16.410 ( 0.606 0.780 0.167) 1.002 16.470 ( 3.241 -0.598 -1.326) 3.552 16.508 ( 2.497 4.382 -2.537) 5.645 16.574 ( 7.653 3.535 -5.943) 10.314 26.534 ( 0.722 0.414 0.471) 0.956 26.621 ( 0.024 0.014 -0.384) 0.385 26.716 ( -0.776 -0.608 -0.055) 0.987 26.723 ( -0.535 -0.099 -0.143) 0.562 26.732 ( 0.471 0.225 -0.114) 0.535 26.738 ( 0.208 0.120 -0.520) 0.573 27.649 ( 0.487 0.281 1.697) 1.787 27.743 ( -1.384 -0.769 -0.492) 1.658 27.766 ( 0.014 -0.005 -0.923) 0.923 27.897 ( 2.385 1.263 -4.155) 4.955 28.016 ( 3.148 1.956 -6.064) 7.107 28.210 ( 10.393 5.962 -19.014) 22.475 28.630 ( 0.635 0.351 7.414) 7.450 28.634 ( 0.956 0.567 7.884) 7.962 28.800 ( -1.282 -0.810 6.232) 6.414 28.823 ( 0.504 0.405 6.499) 6.531 28.875 ( -0.990 -0.606 9.844) 9.913 29.394 ( -17.737 -10.304 18.758) 27.797 29.701 ( -0.070 0.236 -0.607) 0.655 29.713 ( 1.109 0.418 -0.073) 1.188 29.809 ( -2.142 -1.234 -0.665) 2.560 30.059 ( 7.925 4.589 -4.846) 10.361 30.812 ( 14.725 8.444 -24.677) 29.951 31.224 ( -1.831 -1.020 -11.115) 11.311 ======================= Grid point 45 (11/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 6.386 1.816 -2.164) 6.983 0.632 ( 1.000 2.910 7.613) 8.212 0.761 ( 5.160 2.099 4.382) 7.088 0.835 ( 2.518 2.654 6.760) 7.686 0.931 ( -4.214 0.620 4.799) 6.417 1.024 ( -6.760 -2.562 0.125) 7.230 1.108 ( 0.027 -1.070 3.804) 3.952 1.205 ( 5.012 -4.023 2.428) 6.870 1.264 ( -5.687 -2.440 2.588) 6.708 1.300 ( 1.467 -2.579 4.843) 5.679 1.330 ( 0.740 4.985 5.846) 7.719 1.377 ( -3.437 -1.319 -1.167) 3.862 1.469 ( -0.780 -0.202 6.890) 6.936 1.519 ( -0.987 1.172 1.969) 2.495 1.629 ( 1.760 -0.701 0.714) 2.025 1.714 ( -1.256 0.306 -0.990) 1.628 1.805 ( -2.132 -0.361 3.740) 4.320 1.831 ( 2.628 2.428 1.194) 3.772 1.851 ( 3.117 2.107 4.442) 5.821 1.920 ( 4.043 1.568 0.570) 4.374 1.966 ( 4.052 -0.472 0.953) 4.190 2.115 ( 2.293 1.245 -2.335) 3.502 2.220 ( -3.879 -2.609 11.092) 12.037 2.263 ( 3.153 3.260 1.986) 4.951 2.386 ( 0.966 -0.218 2.408) 2.604 2.476 ( 3.844 1.902 -0.648) 4.338 2.574 ( -2.696 1.689 2.850) 4.271 2.677 ( 1.399 -2.993 5.895) 6.758 2.725 ( -4.116 -2.871 -4.047) 6.447 2.817 ( -4.249 -0.065 1.430) 4.484 2.882 ( -6.860 -1.067 6.271) 9.355 2.984 ( -3.546 -4.005 3.108) 6.186 2.997 ( 0.315 -2.433 -1.382) 2.816 3.197 ( -0.951 3.460 -2.029) 4.122 3.266 ( 3.807 2.553 -1.850) 4.943 3.373 ( 1.610 1.654 1.187) 2.595 3.408 ( 1.620 1.421 2.098) 3.007 3.421 ( 2.819 -2.493 1.517) 4.058 3.505 ( 5.246 0.566 0.496) 5.299 3.622 ( 3.032 3.879 0.807) 4.989 3.735 ( 0.568 -2.375 3.391) 4.179 3.788 ( 0.911 0.472 -0.339) 1.081 3.840 ( -0.950 2.549 -0.112) 2.723 3.995 ( 3.173 2.590 4.130) 5.817 4.059 ( -1.132 -0.045 2.103) 2.389 4.078 ( -0.470 -0.268 8.116) 8.134 4.187 ( -3.634 -2.296 -2.869) 5.168 4.264 ( -2.333 -1.852 -1.709) 3.434 4.386 ( 4.034 3.416 -0.093) 5.287 4.421 ( 0.143 -1.335 -0.331) 1.383 4.499 ( 1.172 -3.388 -2.382) 4.304 4.572 ( 1.817 2.910 0.157) 3.435 4.626 ( 2.001 3.224 -1.243) 3.993 4.711 ( -9.338 -5.419 6.061) 12.382 4.842 ( 1.488 1.890 -1.146) 2.665 4.886 ( -0.190 -0.042 -3.708) 3.713 5.000 ( 2.891 -2.121 -2.235) 4.225 5.093 ( -9.406 -3.608 3.959) 10.824 5.425 ( 3.887 2.215 -2.120) 4.951 5.515 ( 1.341 0.709 3.417) 3.738 5.612 ( -1.076 6.153 3.627) 7.223 5.648 ( 4.752 -4.337 5.465) 8.441 5.712 ( -0.966 -1.916 0.524) 2.209 5.753 ( -2.386 1.142 1.386) 2.987 5.786 ( 1.178 1.308 2.822) 3.326 5.977 ( -4.255 -2.649 -6.875) 8.508 6.137 ( 0.153 -1.827 0.686) 1.957 6.315 ( -8.229 -3.388 8.084) 12.023 6.370 ( 1.124 0.657 -1.312) 1.848 6.663 ( 5.355 2.695 0.786) 6.046 6.902 ( 2.599 2.366 -2.251) 4.174 7.366 ( -4.486 -3.105 -10.718) 12.027 10.738 ( -0.815 -0.312 4.484) 4.568 10.846 ( 0.799 0.447 4.446) 4.540 11.033 ( 1.607 -2.821 0.176) 3.251 11.048 ( -2.422 2.374 0.557) 3.436 11.284 ( 10.346 5.749 0.954) 11.875 11.653 ( 0.120 0.058 2.238) 2.242 11.800 ( -4.911 -2.139 0.922) 5.436 11.948 ( -7.049 -4.434 -3.547) 9.052 11.983 ( -1.190 -1.012 -0.037) 1.562 12.137 ( -0.474 -0.199 -0.144) 0.534 12.281 ( 3.989 2.277 0.184) 4.597 12.400 ( -0.411 -0.230 -1.319) 1.401 15.132 ( -0.810 -0.522 -0.803) 1.255 15.153 ( -0.869 -0.602 -0.686) 1.261 15.164 ( -0.284 -0.053 -0.104) 0.307 15.300 ( -0.280 0.637 0.389) 0.797 15.381 ( -0.740 -1.095 0.144) 1.330 15.430 ( 0.644 0.685 1.283) 1.591 15.478 ( -1.148 -0.602 1.525) 2.001 15.552 ( 0.869 -0.237 -0.360) 0.970 15.630 ( -0.259 -0.195 -0.873) 0.931 15.654 ( -2.710 -1.285 -0.717) 3.084 15.754 ( 3.357 1.950 0.416) 3.904 15.982 ( -2.729 -1.586 -0.540) 3.202 16.183 ( -1.246 -0.684 1.670) 2.193 16.373 ( -0.392 -0.521 -1.060) 1.245 16.440 ( 1.186 1.543 0.334) 1.975 16.508 ( 1.987 -0.798 -0.725) 2.261 16.590 ( 1.791 3.883 -3.507) 5.530 16.667 ( 2.453 -0.012 -4.359) 5.002 26.556 ( 1.154 0.649 0.445) 1.397 26.621 ( -0.194 -0.102 -0.109) 0.245 26.696 ( -0.662 -0.540 0.074) 0.857 26.709 ( -0.819 -0.327 -0.084) 0.886 26.737 ( -0.153 -0.178 -0.034) 0.237 26.744 ( 0.412 0.345 -0.173) 0.564 27.663 ( 0.678 0.389 1.278) 1.498 27.718 ( -0.904 -0.479 0.100) 1.027 27.766 ( 0.017 -0.002 -1.076) 1.076 27.937 ( 1.282 0.494 -5.021) 5.206 28.122 ( 5.647 3.629 -8.510) 10.839 28.323 ( 0.596 0.216 -17.624) 17.636 28.648 ( 0.958 0.472 7.494) 7.569 28.661 ( 1.284 0.820 9.361) 9.485 28.766 ( -1.414 -1.068 6.595) 6.828 28.824 ( -1.364 0.053 7.296) 7.423 28.864 ( 0.808 -0.028 8.731) 8.768 29.117 ( -8.149 -4.920 17.278) 19.727 29.701 ( -0.129 0.046 -1.127) 1.135 29.739 ( 1.206 0.774 0.347) 1.474 29.779 ( -0.701 -0.491 0.265) 0.896 30.248 ( 8.109 4.783 -7.644) 12.127 30.924 ( -1.349 -1.216 -14.467) 14.580 31.188 ( -1.078 -0.300 -12.422) 12.472 ======================= Grid point 46 (12/32) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 0.000 1.348) 1.348 0.785 ( 0.000 0.000 -2.253) 2.253 0.815 ( -0.000 -0.000 5.292) 5.292 0.844 ( 0.000 0.000 -4.599) 4.599 0.884 ( 0.000 -0.000 7.212) 7.212 0.986 ( 0.000 0.000 -0.468) 0.468 1.017 ( -0.000 0.000 4.283) 4.283 1.184 ( 0.000 0.000 0.827) 0.827 1.232 ( 0.000 0.000 5.900) 5.900 1.323 ( 0.000 0.000 -3.523) 3.523 1.380 ( 0.000 0.000 2.258) 2.258 1.381 ( -0.000 -0.000 8.893) 8.893 1.451 ( 0.000 0.000 9.287) 9.287 1.512 ( 0.000 0.000 3.725) 3.725 1.638 ( 0.000 0.000 -1.690) 1.690 1.710 ( -0.000 0.000 -1.910) 1.910 1.721 ( 0.000 -0.000 2.721) 2.721 1.863 ( 0.000 -0.000 0.210) 0.210 1.877 ( -0.000 0.000 3.748) 3.748 1.995 ( 0.000 0.000 2.907) 2.907 2.013 ( 0.000 0.000 2.977) 2.977 2.135 ( 0.000 -0.000 -2.542) 2.542 2.189 ( 0.000 0.000 9.558) 9.558 2.319 ( 0.000 0.000 -2.314) 2.314 2.430 ( 0.000 0.000 5.395) 5.395 2.551 ( -0.000 0.000 -1.077) 1.077 2.559 ( 0.000 -0.000 0.217) 0.217 2.634 ( 0.000 0.000 -2.801) 2.801 2.671 ( 0.000 0.000 6.001) 6.001 2.784 ( 0.000 0.000 -0.935) 0.935 2.805 ( 0.000 0.000 8.112) 8.112 2.909 ( 0.000 -0.000 4.377) 4.377 2.989 ( 0.000 0.000 -2.222) 2.222 3.208 ( 0.000 0.000 -2.092) 2.092 3.335 ( 0.000 0.000 -0.775) 0.775 3.362 ( -0.000 0.000 -1.831) 1.831 3.408 ( 0.000 0.000 5.190) 5.190 3.507 ( 0.000 0.000 6.191) 6.191 3.524 ( 0.000 -0.000 -6.058) 6.058 3.685 ( 0.000 0.000 4.303) 4.303 3.710 ( 0.000 0.000 1.676) 1.676 3.771 ( 0.000 0.000 -7.237) 7.237 3.852 ( 0.000 0.000 4.160) 4.160 4.014 ( 0.000 -0.000 0.664) 0.664 4.074 ( 0.000 0.000 -1.054) 1.054 4.088 ( 0.000 0.000 -0.597) 0.597 4.196 ( -0.000 0.000 5.769) 5.769 4.209 ( 0.000 0.000 13.004) 13.004 4.427 ( 0.000 0.000 2.888) 2.888 4.483 ( -0.000 -0.000 1.389) 1.389 4.485 ( -0.000 -0.000 2.104) 2.104 4.500 ( 0.000 0.000 -1.031) 1.031 4.599 ( 0.000 0.000 -2.154) 2.154 4.805 ( 0.000 0.000 1.817) 1.817 4.814 ( -0.000 -0.000 -5.188) 5.188 4.873 ( 0.000 0.000 -3.511) 3.511 4.932 ( -0.000 0.000 3.027) 3.027 5.015 ( 0.000 0.000 -5.619) 5.619 5.473 ( 0.000 -0.000 2.645) 2.645 5.533 ( 0.000 0.000 -3.239) 3.239 5.596 ( 0.000 -0.000 -4.197) 4.197 5.671 ( 0.000 0.000 2.700) 2.700 5.718 ( 0.000 0.000 -0.205) 0.205 5.734 ( 0.000 0.000 5.643) 5.643 5.862 ( 0.000 0.000 10.974) 10.974 5.915 ( 0.000 -0.000 -2.791) 2.791 6.133 ( 0.000 0.000 -1.745) 1.745 6.190 ( 0.000 -0.000 7.675) 7.675 6.390 ( 0.000 0.000 -0.806) 0.806 6.724 ( 0.000 0.000 0.249) 0.249 6.953 ( 0.000 0.000 -4.149) 4.149 7.284 ( 0.000 0.000 -7.465) 7.465 10.731 ( 0.000 0.000 4.251) 4.251 10.855 ( 0.000 0.000 5.132) 5.132 11.035 ( -0.000 0.000 0.102) 0.102 11.035 ( 0.000 -0.000 -0.116) 0.116 11.441 ( 0.000 0.000 -0.961) 0.961 11.663 ( 0.000 0.000 1.717) 1.717 11.737 ( 0.000 0.000 1.677) 1.677 11.812 ( 0.000 0.000 -2.690) 2.690 11.982 ( 0.000 0.000 0.652) 0.652 12.131 ( 0.000 0.000 0.075) 0.075 12.356 ( 0.000 0.000 -0.253) 0.253 12.368 ( -0.000 -0.000 -0.741) 0.741 15.128 ( 0.000 0.000 -1.651) 1.651 15.139 ( 0.000 0.000 -1.129) 1.129 15.161 ( 0.000 0.000 0.090) 0.090 15.303 ( 0.000 0.000 0.421) 0.421 15.366 ( 0.000 0.000 -0.295) 0.295 15.445 ( 0.000 0.000 1.952) 1.952 15.460 ( 0.000 -0.000 2.149) 2.149 15.577 ( 0.000 0.000 1.022) 1.022 15.587 ( -0.000 0.000 -3.200) 3.200 15.640 ( 0.000 0.000 -0.390) 0.390 15.808 ( 0.000 -0.000 -0.334) 0.334 15.938 ( 0.000 0.000 -0.785) 0.785 16.171 ( 0.000 0.000 1.925) 1.925 16.366 ( 0.000 0.000 -0.497) 0.497 16.461 ( 0.000 -0.000 0.240) 0.240 16.520 ( 0.000 0.000 -0.223) 0.223 16.627 ( 0.000 0.000 -4.131) 4.131 16.683 ( 0.000 0.000 -3.482) 3.482 26.574 ( 0.000 0.000 0.370) 0.370 26.614 ( 0.000 0.000 0.153) 0.153 26.691 ( 0.000 0.000 0.154) 0.154 26.696 ( -0.000 -0.000 -0.123) 0.123 26.734 ( 0.000 0.000 0.129) 0.129 26.749 ( 0.000 -0.000 -0.192) 0.192 27.672 ( 0.000 0.000 0.933) 0.933 27.706 ( 0.000 0.000 0.474) 0.474 27.766 ( 0.000 0.000 -1.145) 1.145 27.950 ( 0.000 0.000 -5.434) 5.434 28.226 ( -0.000 0.000 -10.669) 10.669 28.290 ( 0.000 0.000 -15.245) 15.245 28.662 ( 0.000 0.000 7.416) 7.416 28.679 ( 0.000 0.000 10.578) 10.578 28.745 ( 0.000 0.000 7.545) 7.545 28.805 ( 0.000 0.000 6.330) 6.330 28.880 ( 0.000 0.000 9.404) 9.404 29.020 ( 0.000 0.000 15.378) 15.378 29.700 ( 0.000 0.000 -1.316) 1.316 29.760 ( 0.000 0.000 0.464) 0.464 29.767 ( 0.000 -0.000 0.640) 0.640 30.358 ( 0.000 0.000 -10.166) 10.166 30.878 ( 0.000 0.000 -8.617) 8.617 31.180 ( 0.000 0.000 -13.181) 13.181 ======================= Grid point 51 (13/32) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 3.081 8.251 -0.007) 8.807 0.618 ( 4.136 2.444 7.652) 9.035 0.731 ( -0.753 0.818 7.586) 7.667 0.823 ( 1.032 -0.117 6.545) 6.627 0.992 ( 5.299 -2.403 5.053) 7.707 1.029 ( -2.310 2.381 4.095) 5.270 1.111 ( -1.529 3.499 4.301) 5.752 1.184 ( -5.066 -7.317 -0.968) 8.952 1.241 ( 1.184 3.106 11.234) 11.715 1.316 ( -3.186 -6.273 -0.203) 7.039 1.360 ( -4.331 -5.808 -1.518) 7.403 1.380 ( 1.724 1.584 6.209) 6.636 1.484 ( 0.811 -0.106 6.379) 6.431 1.537 ( 2.359 -0.727 0.918) 2.634 1.630 ( -1.459 3.476 -1.338) 4.000 1.703 ( 2.237 1.906 2.196) 3.669 1.779 ( 4.922 5.076 4.923) 8.615 1.830 ( 3.562 2.239 1.104) 4.350 1.853 ( -3.318 2.858 -1.253) 4.555 1.885 ( 0.513 -2.553 1.755) 3.140 1.953 ( -0.004 3.584 1.377) 3.839 2.091 ( 0.341 0.460 -1.714) 1.807 2.229 ( 3.372 4.619 2.866) 6.397 2.267 ( -3.042 -5.769 11.271) 13.022 2.406 ( -0.281 2.902 1.436) 3.250 2.441 ( 0.739 -0.509 0.858) 1.241 2.580 ( 0.690 -2.463 3.665) 4.469 2.651 ( -2.227 -0.006 3.436) 4.094 2.791 ( -4.193 -1.381 -0.894) 4.504 2.857 ( 2.437 -8.076 1.823) 8.631 2.882 ( -2.566 -4.054 3.081) 5.702 2.989 ( -1.291 -2.187 -0.911) 2.698 3.027 ( -4.950 -0.721 3.826) 6.298 3.190 ( 4.471 -0.201 -0.311) 4.486 3.246 ( 2.325 2.548 0.038) 3.449 3.337 ( 0.172 3.087 0.823) 3.200 3.377 ( -0.956 1.548 0.505) 1.888 3.446 ( 4.192 4.753 -0.774) 6.384 3.503 ( -2.012 5.870 0.857) 6.264 3.596 ( 4.494 0.299 1.484) 4.742 3.730 ( -2.980 1.706 5.088) 6.138 3.779 ( 1.399 1.601 -2.243) 3.091 3.826 ( 2.927 -0.229 1.227) 3.183 3.981 ( 2.914 4.419 5.160) 7.392 4.063 ( -0.804 -1.972 1.409) 2.554 4.096 ( -0.246 -0.931 7.943) 8.001 4.228 ( -2.412 -4.986 -1.166) 5.661 4.266 ( -3.573 -2.491 -5.926) 7.354 4.342 ( 2.184 -0.247 -1.338) 2.573 4.419 ( -1.424 0.381 -0.626) 1.601 4.500 ( 0.823 4.827 -2.905) 5.694 4.579 ( 0.113 2.441 0.024) 2.444 4.606 ( 1.719 -1.695 -0.843) 2.557 4.768 ( -3.282 -6.102 5.139) 8.626 4.842 ( 1.167 0.381 -1.942) 2.298 4.890 ( 3.017 -0.219 -5.635) 6.396 4.968 ( -5.506 0.457 3.433) 6.505 5.142 ( -2.422 -6.574 4.464) 8.307 5.403 ( 2.260 4.154 -2.992) 5.596 5.504 ( 0.429 0.906 5.574) 5.663 5.554 ( 2.230 1.271 9.581) 9.918 5.688 ( 0.725 4.112 0.689) 4.232 5.728 ( -2.602 -2.290 -0.239) 3.475 5.759 ( 1.520 -1.168 2.079) 2.828 5.791 ( 0.455 -0.513 0.877) 1.113 5.999 ( -2.864 -4.799 -8.530) 10.198 6.090 ( -3.940 -4.249 2.769) 6.422 6.370 ( -2.456 -4.295 4.136) 6.449 6.452 ( 2.459 1.839 1.610) 3.467 6.589 ( 2.531 6.030 1.255) 6.659 6.871 ( 0.996 0.534 -1.496) 1.875 7.394 ( -1.938 -2.679 -12.508) 12.938 10.744 ( -0.530 -1.204 4.430) 4.621 10.841 ( 0.702 1.276 3.888) 4.152 11.005 ( -1.738 -1.819 2.633) 3.642 11.090 ( 1.475 1.103 -1.927) 2.665 11.215 ( 5.584 10.210 2.320) 11.867 11.653 ( -0.169 -0.276 2.422) 2.444 11.832 ( -2.421 -5.469 0.054) 5.981 11.962 ( -0.882 -0.087 0.901) 1.264 12.008 ( -4.782 -8.433 -4.162) 10.550 12.142 ( -0.048 -0.210 -0.304) 0.373 12.259 ( 2.204 3.898 0.304) 4.488 12.403 ( 0.337 0.553 -1.657) 1.780 15.140 ( -0.912 -1.356 -0.003) 1.634 15.157 ( -0.361 -0.752 -0.968) 1.278 15.167 ( -0.346 -0.582 0.149) 0.693 15.307 ( 0.890 -0.021 0.173) 0.907 15.377 ( -1.248 -0.880 0.522) 1.614 15.431 ( 0.677 0.861 1.221) 1.640 15.480 ( -0.977 -1.834 0.891) 2.261 15.550 ( -0.366 0.236 0.173) 0.469 15.631 ( 0.115 0.297 -0.919) 0.972 15.669 ( -1.218 -2.376 -1.083) 2.882 15.734 ( 1.480 2.539 1.177) 3.165 15.997 ( -1.549 -2.665 -0.417) 3.111 16.193 ( -0.910 -1.630 1.414) 2.342 16.374 ( -0.233 0.087 -0.823) 0.860 16.442 ( 1.028 -1.053 -0.129) 1.477 16.474 ( -0.021 3.852 -1.255) 4.051 16.598 ( 4.633 2.562 -2.383) 5.806 16.644 ( -0.132 3.625 -5.454) 6.550 26.550 ( 0.661 1.169 0.453) 1.417 26.622 ( -0.025 -0.053 -0.202) 0.211 26.703 ( -0.629 -0.792 -0.047) 1.013 26.715 ( -0.166 -0.583 -0.043) 0.608 26.735 ( -0.179 -0.128 0.113) 0.247 26.740 ( 0.187 0.128 -0.365) 0.429 27.659 ( 0.421 0.732 1.406) 1.641 27.724 ( -0.597 -1.123 -0.110) 1.277 27.759 ( -0.192 -0.290 -0.875) 0.942 27.962 ( 2.054 4.264 -5.322) 7.122 28.062 ( 2.353 3.213 -7.455) 8.453 28.314 ( 1.428 2.641 -18.414) 18.658 28.643 ( 0.506 0.986 7.432) 7.515 28.653 ( 0.837 1.344 8.965) 9.104 28.771 ( -1.299 -1.953 6.422) 6.837 28.836 ( 1.112 0.319 7.156) 7.249 28.858 ( -1.038 -0.611 8.929) 9.010 29.171 ( -6.137 -10.308 17.987) 21.620 29.704 ( 0.259 0.128 -0.999) 1.040 29.729 ( 0.586 1.062 0.210) 1.231 29.785 ( -0.576 -0.918 0.091) 1.087 30.200 ( 5.218 8.908 -6.784) 12.353 30.940 ( 1.250 2.840 -18.525) 18.783 31.180 ( -1.714 -3.489 -10.796) 11.474 ======================= Grid point 52 (14/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.142 -4.098 -3.728) 5.541 0.750 ( 3.920 5.326 0.505) 6.632 0.817 ( 4.744 3.815 1.777) 6.341 0.845 ( 0.756 -0.016 8.060) 8.095 0.985 ( -10.070 1.821 2.267) 10.481 1.029 ( -0.896 3.008 3.268) 4.531 1.037 ( -3.820 -5.889 0.139) 7.021 1.095 ( 6.499 -2.030 5.501) 8.753 1.197 ( -2.599 -3.982 0.237) 4.762 1.259 ( 1.068 -7.193 -2.731) 7.767 1.358 ( 3.828 4.959 8.928) 10.907 1.432 ( 0.230 3.470 5.343) 6.375 1.479 ( -1.982 -0.400 8.178) 8.424 1.565 ( -0.599 3.537 1.522) 3.897 1.636 ( -0.752 1.397 0.124) 1.591 1.716 ( 0.240 -1.700 -2.108) 2.719 1.786 ( -2.292 -0.674 0.630) 2.470 1.798 ( -1.955 -2.187 -1.025) 3.107 1.913 ( 0.775 1.950 2.304) 3.116 1.957 ( 4.694 0.530 1.244) 4.884 2.015 ( 0.855 4.923 4.935) 7.022 2.071 ( 0.495 -3.995 1.610) 4.335 2.240 ( 0.401 5.253 7.506) 9.170 2.334 ( 1.567 4.194 -0.142) 4.480 2.431 ( 1.271 2.301 2.815) 3.852 2.460 ( 1.658 -3.422 -0.606) 3.851 2.589 ( 4.192 -2.940 2.120) 5.542 2.636 ( -2.435 0.605 0.537) 2.566 2.677 ( -4.291 -1.104 -2.610) 5.142 2.798 ( -2.108 -4.313 5.379) 7.209 2.834 ( -1.251 0.389 4.272) 4.468 2.917 ( -2.468 -2.385 1.012) 3.578 2.968 ( -0.308 -1.558 1.600) 2.254 3.265 ( 3.813 1.195 -0.937) 4.104 3.271 ( -2.268 1.309 -0.818) 2.743 3.370 ( 1.045 -2.159 -2.238) 3.281 3.411 ( 2.307 2.382 6.316) 7.133 3.513 ( -1.790 6.323 4.040) 7.714 3.554 ( 0.138 5.383 -6.658) 8.563 3.670 ( 4.833 0.822 -0.556) 4.934 3.700 ( -1.040 -1.538 2.822) 3.378 3.774 ( -1.644 -2.314 -1.962) 3.451 3.828 ( 0.213 -3.605 0.789) 3.696 4.017 ( -0.310 -0.695 1.776) 1.932 4.043 ( 1.073 -2.854 3.787) 4.861 4.120 ( 0.756 2.586 5.915) 6.500 4.182 ( -2.830 4.191 1.640) 5.317 4.267 ( 1.269 3.850 5.900) 7.158 4.397 ( 5.364 -0.225 -1.046) 5.469 4.431 ( 1.020 1.977 2.912) 3.664 4.483 ( -1.952 -1.685 -0.052) 2.580 4.555 ( -4.094 -4.346 6.800) 9.049 4.653 ( -4.705 2.041 -2.468) 5.691 4.716 ( 8.239 4.819 -1.129) 9.611 4.835 ( -1.685 -3.955 -1.901) 4.701 4.872 ( -0.685 -1.263 -5.065) 5.265 4.930 ( -0.636 -5.874 -3.515) 6.875 5.002 ( -3.258 -3.459 2.198) 5.235 5.479 ( 0.699 2.637 1.025) 2.915 5.502 ( 1.837 -1.017 -2.043) 2.929 5.582 ( -0.248 -2.418 -2.152) 3.246 5.698 ( 0.712 1.065 0.891) 1.560 5.710 ( -1.467 2.294 2.220) 3.513 5.798 ( -1.300 3.450 1.576) 4.010 5.857 ( 2.806 2.270 5.703) 6.749 5.909 ( -0.765 0.256 1.203) 1.448 6.020 ( 2.044 -6.775 0.164) 7.079 6.244 ( -4.570 -5.879 8.974) 11.661 6.502 ( -3.965 10.953 -3.082) 12.050 6.705 ( 4.085 1.942 0.830) 4.599 6.886 ( 2.874 -4.935 -3.732) 6.822 7.303 ( -3.066 -2.585 -7.833) 8.799 10.731 ( -0.150 -0.382 3.897) 3.918 10.864 ( 0.116 1.453 4.601) 4.827 10.965 ( 0.539 -3.499 2.701) 4.453 11.109 ( -1.245 2.711 -2.189) 3.700 11.423 ( 6.131 8.489 -0.646) 10.492 11.664 ( 0.748 1.337 2.100) 2.599 11.736 ( -2.406 -4.954 -0.575) 5.538 11.827 ( -5.391 -6.983 -1.303) 8.918 11.957 ( 0.894 -1.327 1.268) 2.042 12.140 ( -0.340 0.450 0.107) 0.574 12.336 ( 2.526 2.858 -0.193) 3.819 12.394 ( -1.568 -0.426 -1.048) 1.933 15.130 ( 0.033 0.341 -1.194) 1.242 15.142 ( -0.575 -0.392 -1.335) 1.505 15.158 ( -0.002 -0.679 -0.003) 0.679 15.321 ( -0.653 1.209 0.348) 1.417 15.356 ( 0.349 -0.890 0.023) 0.957 15.446 ( 0.290 -1.809 1.591) 2.427 15.456 ( -0.215 1.306 1.717) 2.168 15.543 ( 0.491 -1.129 0.722) 1.427 15.606 ( -1.333 -1.753 -2.155) 3.081 15.645 ( -0.108 0.323 -0.335) 0.477 15.805 ( 2.102 3.248 -0.501) 3.901 15.938 ( -1.700 -2.921 -0.770) 3.466 16.174 ( -0.369 -0.246 1.789) 1.843 16.374 ( -0.346 0.801 -0.095) 0.878 16.437 ( 0.813 -1.925 0.029) 2.089 16.527 ( 0.997 3.132 -0.627) 3.347 16.638 ( -0.448 -1.571 -3.234) 3.623 16.682 ( 0.992 3.131 -4.190) 5.324 26.575 ( 0.650 1.213 0.390) 1.430 26.616 ( -0.374 -0.530 0.099) 0.656 26.692 ( -0.068 0.124 -0.021) 0.142 26.703 ( -0.696 -0.295 -0.007) 0.756 26.730 ( 0.083 -0.466 0.321) 0.572 26.744 ( 0.301 -0.218 -0.309) 0.484 27.674 ( 0.325 0.746 0.979) 1.273 27.706 ( -0.377 -0.755 0.356) 0.916 27.756 ( 0.283 -0.608 -0.911) 1.131 28.010 ( -2.268 6.231 -6.390) 9.209 28.165 ( 6.396 0.763 -9.783) 11.713 28.298 ( -2.271 -3.061 -15.325) 15.792 28.663 ( 0.502 1.112 7.409) 7.509 28.679 ( 0.574 0.907 10.717) 10.770 28.731 ( -0.550 -2.220 6.864) 7.235 28.832 ( -1.757 0.540 7.543) 7.763 28.862 ( 1.585 -0.213 8.564) 8.712 29.026 ( -2.609 -3.642 15.529) 16.162 29.707 ( -0.272 0.503 -1.470) 1.577 29.752 ( 0.992 0.431 0.613) 1.244 29.770 ( -0.532 -0.449 0.616) 0.929 30.359 ( 3.342 5.709 -10.018) 12.005 30.925 ( -3.525 1.894 -10.457) 11.196 31.129 ( 1.530 -5.713 -11.597) 13.018 ======================= Grid point 53 (15/32) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 3.928 -2.038 -2.343) 5.007 0.756 ( -8.700 -0.058 1.255) 8.790 0.816 ( 0.011 -3.447 3.522) 4.928 0.830 ( -4.460 -0.546 4.243) 6.180 0.946 ( -0.980 5.087 -0.440) 5.199 0.983 ( 1.134 6.197 6.413) 8.989 1.067 ( 2.504 0.578 1.064) 2.781 1.168 ( 6.549 -6.194 4.846) 10.234 1.192 ( 4.461 -0.839 0.434) 4.560 1.265 ( 5.275 -3.967 -2.760) 7.154 1.362 ( -7.323 -1.165 8.915) 11.596 1.419 ( -3.267 3.311 5.315) 7.063 1.467 ( 0.899 1.634 8.265) 8.472 1.552 ( -3.644 1.645 1.084) 4.142 1.659 ( 1.068 1.272 -3.251) 3.650 1.731 ( -0.925 0.103 -1.662) 1.905 1.756 ( 1.318 3.415 1.306) 3.886 1.781 ( 2.409 -2.354 1.846) 3.841 1.920 ( -1.998 1.152 2.091) 3.113 1.963 ( -3.146 -3.310 2.707) 5.308 2.024 ( -0.584 0.566 2.296) 2.436 2.077 ( 2.434 -2.125 2.839) 4.301 2.268 ( -6.740 0.924 7.491) 10.119 2.331 ( -5.423 1.580 -0.890) 5.719 2.387 ( 1.728 -0.117 0.770) 1.896 2.476 ( 1.278 -2.402 2.274) 3.546 2.551 ( -2.610 -1.494 -0.992) 3.167 2.672 ( 3.881 -1.148 2.797) 4.920 2.694 ( 2.850 2.033 -0.012) 3.501 2.791 ( 4.275 -0.416 4.718) 6.380 2.807 ( -1.952 2.942 1.809) 3.967 2.935 ( 3.592 0.934 2.862) 4.687 2.976 ( 3.185 -1.427 1.641) 3.856 3.220 ( -3.934 0.850 -0.505) 4.056 3.312 ( -1.792 -0.630 -1.561) 2.459 3.348 ( 1.239 -0.850 -3.052) 3.402 3.407 ( -2.706 -0.106 5.876) 6.470 3.536 ( -4.791 3.467 -4.328) 7.328 3.586 ( 0.089 1.636 3.499) 3.864 3.646 ( -5.174 -3.137 0.115) 6.052 3.739 ( 2.933 2.755 3.084) 5.070 3.759 ( 2.837 -5.016 -2.122) 6.141 3.793 ( 1.130 0.627 -3.083) 3.343 4.001 ( 0.188 -0.374 2.496) 2.531 4.051 ( 1.852 -1.728 4.927) 5.540 4.121 ( -5.070 1.622 5.184) 7.430 4.208 ( 3.063 1.201 5.003) 5.988 4.240 ( -6.950 3.140 4.243) 8.728 4.397 ( -0.874 -4.635 0.124) 4.718 4.432 ( -1.925 -0.209 2.424) 3.102 4.527 ( 6.041 -2.581 -1.501) 6.739 4.542 ( 2.531 3.538 5.469) 6.988 4.627 ( -2.439 4.883 -2.436) 5.977 4.716 ( -6.208 -2.739 -1.457) 6.940 4.843 ( 0.930 -2.903 -2.963) 4.251 4.876 ( 1.401 -0.582 -3.075) 3.429 4.925 ( 10.418 0.977 -1.441) 10.562 5.007 ( 2.875 -0.375 0.438) 2.932 5.466 ( -2.049 0.089 -1.111) 2.333 5.520 ( -0.958 -1.572 3.810) 4.232 5.561 ( 0.834 -0.207 -6.167) 6.226 5.702 ( -0.114 0.150 0.538) 0.569 5.724 ( 0.393 1.423 2.229) 2.673 5.795 ( -2.718 3.404 1.819) 4.720 5.837 ( -5.099 -1.156 5.948) 7.919 5.923 ( -0.346 0.527 1.745) 1.855 6.022 ( 6.445 -5.461 0.229) 8.451 6.242 ( 6.917 1.163 8.324) 10.885 6.506 ( -7.625 9.057 -1.980) 12.004 6.705 ( -3.480 -2.776 -0.625) 4.495 6.876 ( 2.257 -4.652 -3.063) 6.009 7.309 ( 4.148 1.125 -7.842) 8.943 10.730 ( 0.305 -0.027 3.754) 3.767 10.863 ( -1.302 0.613 4.823) 5.033 10.968 ( 3.109 -2.377 2.772) 4.796 11.105 ( -2.090 2.597 -2.427) 4.124 11.426 ( -10.354 -1.149 -0.451) 10.427 11.664 ( -1.486 0.017 1.953) 2.454 11.729 ( 5.120 -0.099 -0.465) 5.142 11.829 ( 8.783 1.023 -1.287) 8.935 11.961 ( 1.068 -1.530 1.207) 2.222 12.139 ( -0.263 0.538 0.096) 0.606 12.336 ( -3.706 -0.738 -0.263) 3.788 12.394 ( 1.131 1.123 -1.001) 1.882 15.129 ( -0.201 0.184 -1.305) 1.333 15.145 ( 0.601 0.287 -1.012) 1.212 15.156 ( 0.526 -0.364 -0.201) 0.670 15.310 ( -1.230 1.037 0.457) 1.672 15.365 ( 0.977 -0.580 0.035) 1.137 15.436 ( 0.416 -0.378 1.434) 1.540 15.463 ( -0.196 0.167 1.855) 1.873 15.555 ( 1.243 -1.652 0.978) 2.287 15.599 ( 2.076 0.775 -2.512) 3.349 15.645 ( -0.313 0.269 -0.333) 0.530 15.805 ( -3.869 -0.192 -0.511) 3.908 15.938 ( 3.384 0.008 -0.762) 3.469 16.174 ( 0.373 0.205 1.752) 1.802 16.377 ( -0.342 0.719 -0.291) 0.848 16.432 ( 0.758 -1.537 0.509) 1.788 16.537 ( -2.425 0.300 -1.455) 2.843 16.617 ( -0.672 0.405 -2.166) 2.303 16.695 ( -1.441 0.167 -4.677) 4.897 26.575 ( -1.367 0.037 0.379) 1.419 26.615 ( 0.642 0.064 0.107) 0.654 26.693 ( -0.053 -0.007 0.001) 0.054 26.701 ( 0.592 0.574 -0.052) 0.826 26.730 ( 0.415 -0.310 0.300) 0.598 26.744 ( -0.026 -0.355 -0.264) 0.443 27.674 ( -0.809 0.091 0.977) 1.272 27.706 ( 0.816 -0.043 0.372) 0.898 27.756 ( 0.396 -0.549 -0.929) 1.150 28.013 ( -4.084 5.224 -6.482) 9.273 28.159 ( -4.013 -5.165 -9.553) 11.577 28.300 ( 3.759 0.300 -15.455) 15.909 28.664 ( -1.196 0.098 7.405) 7.502 28.678 ( -1.058 -0.018 10.524) 10.577 28.733 ( 2.309 -0.723 7.291) 7.682 28.824 ( -0.281 1.570 7.104) 7.281 28.868 ( -0.136 -1.135 8.762) 8.836 29.028 ( 4.616 0.373 15.546) 16.221 29.706 ( -0.360 0.509 -1.479) 1.605 29.749 ( -0.854 -0.509 0.531) 1.127 29.772 ( 0.626 0.104 0.696) 0.942 30.357 ( -6.687 0.004 -9.959) 11.996 30.931 ( 0.427 4.024 -10.693) 11.433 31.125 ( 3.959 -4.252 -11.421) 12.814 ======================= Grid point 58 (16/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.000 -0.000 -9.182) 9.182 0.802 ( -0.618 -1.235 1.936) 2.378 0.802 ( 0.618 1.235 1.936) 2.378 0.912 ( -0.000 0.000 6.209) 6.209 1.001 ( -0.633 -1.266 4.832) 5.035 1.001 ( 0.633 1.266 4.832) 5.035 1.066 ( 0.000 -0.000 8.712) 8.712 1.102 ( 0.000 -0.000 -3.829) 3.829 1.137 ( -0.195 -0.391 -1.524) 1.585 1.137 ( 0.195 0.391 -1.524) 1.585 1.440 ( -1.130 -2.259 9.837) 10.157 1.440 ( 1.130 2.259 9.837) 10.157 1.483 ( -0.000 -0.000 4.314) 4.314 1.632 ( -0.000 -0.000 -0.787) 0.787 1.650 ( -1.252 -2.504 -0.881) 2.935 1.650 ( 1.252 2.504 -0.881) 2.935 1.787 ( -0.353 -0.707 -2.892) 2.998 1.787 ( 0.353 0.707 -2.892) 2.998 1.954 ( -0.750 -1.500 3.527) 3.906 1.954 ( 0.750 1.500 3.527) 3.906 1.994 ( -0.000 -0.000 -0.031) 0.031 2.069 ( -0.000 -0.000 5.469) 5.469 2.375 ( 0.000 -0.000 2.565) 2.565 2.379 ( -1.055 -2.110 0.708) 2.463 2.379 ( 1.055 2.110 0.708) 2.463 2.471 ( -0.000 -0.000 6.204) 6.204 2.561 ( -0.750 -1.500 -1.482) 2.238 2.561 ( 0.750 1.500 -1.482) 2.238 2.725 ( -1.320 -2.639 2.704) 4.002 2.725 ( 1.320 2.639 2.704) 4.002 2.893 ( -2.077 -4.154 4.316) 6.340 2.893 ( 2.077 4.154 4.316) 6.340 2.906 ( 0.000 -0.000 0.108) 0.108 3.266 ( -0.000 -0.000 -0.615) 0.615 3.324 ( -0.814 -1.628 -1.808) 2.565 3.324 ( 0.814 1.628 -1.808) 2.565 3.446 ( -0.000 -0.000 6.669) 6.669 3.610 ( -1.983 -3.967 1.282) 4.616 3.610 ( 1.983 3.967 1.282) 4.616 3.650 ( -0.000 -0.000 -6.121) 6.121 3.722 ( -0.854 -1.709 -3.045) 3.595 3.722 ( 0.854 1.709 -3.045) 3.595 3.761 ( 0.000 0.000 -1.036) 1.036 4.008 ( -0.000 -0.000 1.780) 1.780 4.057 ( -1.917 -3.835 9.693) 10.599 4.057 ( 1.917 3.835 9.693) 10.599 4.333 ( -2.373 -4.746 2.552) 5.888 4.333 ( 2.373 4.746 2.552) 5.888 4.402 ( -0.000 -0.000 -3.130) 3.130 4.421 ( -1.354 -2.709 6.914) 7.548 4.421 ( 1.354 2.709 6.914) 7.548 4.509 ( -0.000 -0.000 4.570) 4.570 4.743 ( -2.738 -5.477 -4.172) 7.409 4.743 ( 2.738 5.477 -4.172) 7.409 4.807 ( -1.087 -2.173 -3.750) 4.469 4.807 ( 1.087 2.173 -3.750) 4.469 4.823 ( -0.000 -0.000 -0.349) 0.349 4.987 ( -0.000 -0.000 0.419) 0.419 5.515 ( -1.176 -2.351 -6.334) 6.858 5.515 ( 1.176 2.351 -6.334) 6.858 5.524 ( -0.000 0.000 6.289) 6.289 5.724 ( -0.000 -0.000 3.051) 3.051 5.769 ( -2.314 -4.627 -0.562) 5.204 5.769 ( 2.314 4.627 -0.562) 5.204 5.882 ( -2.478 -4.956 0.325) 5.550 5.882 ( 2.478 4.956 0.325) 5.550 6.090 ( -4.380 -8.759 10.339) 14.241 6.090 ( 4.380 8.759 10.339) 14.241 6.725 ( -0.000 -0.000 0.176) 0.176 6.725 ( -4.581 -9.163 -3.844) 10.942 6.725 ( 4.582 9.163 -3.844) 10.942 7.278 ( -0.000 -0.000 -6.636) 6.636 10.727 ( -0.000 -0.000 3.214) 3.214 10.904 ( -1.220 -2.441 4.247) 5.048 10.904 ( 1.220 2.441 4.247) 5.048 11.137 ( -0.000 -0.000 -3.084) 3.084 11.596 ( -3.899 -7.799 -2.871) 9.180 11.596 ( 3.899 7.799 -2.871) 9.180 11.717 ( -1.797 -3.595 2.513) 4.740 11.717 ( 1.797 3.595 2.513) 4.740 11.943 ( -0.000 -0.000 1.800) 1.800 12.146 ( -0.000 -0.000 0.206) 0.206 12.378 ( -0.637 -1.274 -0.694) 1.585 12.378 ( 0.637 1.274 -0.694) 1.585 15.139 ( -0.076 -0.152 -1.333) 1.344 15.139 ( 0.076 0.152 -1.333) 1.344 15.143 ( -0.000 -0.000 -0.159) 0.159 15.344 ( -0.511 -1.023 0.267) 1.174 15.344 ( 0.511 1.023 0.267) 1.174 15.416 ( 0.000 -0.000 1.867) 1.867 15.499 ( -1.247 -2.495 1.490) 3.162 15.499 ( 1.247 2.495 1.490) 3.162 15.592 ( -0.000 -0.000 -3.010) 3.010 15.650 ( -0.000 -0.000 -0.189) 0.189 15.873 ( -1.621 -3.242 -0.855) 3.724 15.873 ( 1.621 3.242 -0.855) 3.724 16.172 ( -0.000 -0.000 1.747) 1.747 16.400 ( -0.757 -1.514 0.286) 1.716 16.400 ( 0.757 1.514 0.286) 1.716 16.591 ( -1.296 -2.591 -1.715) 3.367 16.591 ( 1.296 2.591 -1.715) 3.367 16.715 ( -0.000 -0.000 -4.787) 4.787 26.599 ( -0.514 -1.028 0.279) 1.183 26.599 ( 0.514 1.028 0.279) 1.183 26.698 ( -0.136 -0.272 -0.081) 0.315 26.698 ( 0.136 0.272 -0.081) 0.315 26.723 ( 0.000 -0.000 0.569) 0.569 26.741 ( -0.000 -0.000 -0.339) 0.339 27.690 ( -0.391 -0.781 0.647) 1.087 27.690 ( 0.391 0.781 0.647) 1.087 27.750 ( -0.000 -0.000 -0.798) 0.798 28.133 ( -2.184 -4.369 -8.700) 9.977 28.133 ( 2.184 4.369 -8.700) 9.977 28.245 ( -0.000 -0.000 -14.184) 14.184 28.689 ( 0.000 -0.000 11.607) 11.607 28.691 ( -0.787 -1.574 7.212) 7.424 28.691 ( 0.787 1.574 7.212) 7.424 28.848 ( -0.539 -1.077 8.049) 8.139 28.848 ( 0.539 1.077 8.049) 8.139 28.990 ( -0.000 -0.000 14.386) 14.386 29.714 ( -0.000 -0.000 -1.932) 1.932 29.760 ( -0.265 -0.530 0.891) 1.070 29.760 ( 0.265 0.530 0.891) 1.070 30.423 ( 0.000 0.000 -11.717) 11.717 31.004 ( -2.667 -5.335 -9.717) 11.402 31.004 ( 2.667 5.335 -9.717) 11.402 ======================= Grid point 86 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 0.000 15.257) 15.257 0.755 ( 0.000 0.000 15.257) 15.257 0.958 ( 0.000 0.000 9.315) 9.315 0.958 ( 0.000 -0.000 9.315) 9.315 1.030 ( 0.000 0.000 0.153) 0.153 1.030 ( -0.000 0.000 0.153) 0.153 1.231 ( 0.000 -0.000 11.198) 11.198 1.450 ( 0.000 0.000 -1.254) 1.254 1.450 ( 0.000 -0.000 -1.254) 1.254 1.460 ( 0.000 -0.000 -1.380) 1.380 1.460 ( 0.000 0.000 -1.380) 1.380 1.477 ( -0.000 0.000 -3.636) 3.636 1.603 ( 0.000 0.000 3.590) 3.590 1.603 ( 0.000 0.000 3.590) 3.590 1.636 ( 0.000 -0.000 14.925) 14.925 1.662 ( 0.000 -0.000 -7.755) 7.755 1.662 ( -0.000 0.000 -7.755) 7.755 1.726 ( -0.000 0.000 19.275) 19.275 1.727 ( -0.000 0.000 11.599) 11.599 1.903 ( 0.000 0.000 -3.185) 3.185 1.903 ( 0.000 0.000 -3.185) 3.185 2.085 ( 0.000 -0.000 6.369) 6.369 2.196 ( 0.000 -0.000 4.460) 4.460 2.542 ( -0.000 0.000 8.060) 8.060 2.542 ( 0.000 0.000 8.060) 8.060 2.666 ( -0.000 0.000 2.851) 2.851 2.769 ( 0.000 0.000 -10.416) 10.416 2.874 ( 0.000 0.000 11.402) 11.402 2.874 ( 0.000 0.000 11.402) 11.402 2.961 ( -0.000 -0.000 -3.083) 3.083 2.961 ( -0.000 0.000 -3.083) 3.083 3.092 ( 0.000 0.000 -7.805) 7.805 3.101 ( -0.000 0.000 0.811) 0.811 3.104 ( -0.000 0.000 0.101) 0.101 3.104 ( 0.000 -0.000 0.101) 0.101 3.282 ( -0.000 0.000 -5.084) 5.084 3.333 ( 0.000 0.000 3.179) 3.179 3.333 ( 0.000 0.000 3.179) 3.179 3.517 ( 0.000 0.000 -0.666) 0.666 3.517 ( 0.000 -0.000 -0.666) 0.666 3.519 ( 0.000 0.000 -8.795) 8.795 3.753 ( 0.000 0.000 -8.021) 8.021 3.941 ( -0.000 0.000 6.468) 6.468 3.941 ( 0.000 -0.000 6.468) 6.468 4.115 ( -0.000 -0.000 6.728) 6.728 4.115 ( 0.000 0.000 6.728) 6.728 4.255 ( 0.000 0.000 -5.606) 5.606 4.255 ( 0.000 0.000 -5.606) 5.606 4.333 ( 0.000 0.000 -4.147) 4.147 4.379 ( -0.000 0.000 -5.488) 5.488 4.466 ( 0.000 0.000 -5.689) 5.689 4.466 ( -0.000 0.000 -5.689) 5.689 4.544 ( -0.000 0.000 -2.979) 2.979 4.544 ( 0.000 0.000 -2.979) 2.979 4.724 ( -0.000 0.000 6.909) 6.909 5.010 ( 0.000 -0.000 -3.639) 3.639 5.010 ( -0.000 0.000 -3.639) 3.639 5.367 ( 0.000 0.000 -5.538) 5.538 5.629 ( 0.000 0.000 0.515) 0.515 5.666 ( 0.000 -0.000 8.952) 8.952 5.666 ( 0.000 -0.000 8.952) 8.952 5.678 ( 0.000 0.000 7.404) 7.404 5.816 ( 0.000 -0.000 1.367) 1.367 5.816 ( -0.000 0.000 1.367) 1.367 5.867 ( 0.000 0.000 8.608) 8.608 5.925 ( 0.000 0.000 -0.785) 0.785 6.482 ( 0.000 0.000 4.936) 4.936 6.482 ( 0.000 0.000 4.936) 4.936 6.535 ( -0.000 0.000 -7.299) 7.299 6.536 ( -0.000 -0.000 -1.946) 1.946 6.821 ( 0.000 0.000 -1.952) 1.952 6.821 ( -0.000 0.000 -1.952) 1.952 10.870 ( -0.000 0.000 3.732) 3.732 10.870 ( 0.000 0.000 3.732) 3.732 11.032 ( 0.000 -0.000 -1.581) 1.581 11.032 ( -0.000 0.000 -1.581) 1.581 11.209 ( 0.000 -0.000 15.815) 15.815 11.768 ( 0.000 0.000 4.588) 4.588 11.984 ( 0.000 0.000 1.066) 1.066 11.984 ( -0.000 -0.000 1.066) 1.066 12.104 ( 0.000 -0.000 -2.055) 2.055 12.104 ( 0.000 -0.000 -2.055) 2.055 12.127 ( -0.000 0.000 -6.779) 6.779 12.286 ( -0.000 0.000 -5.280) 5.280 15.175 ( 0.000 0.000 0.671) 0.671 15.175 ( 0.000 0.000 0.671) 0.671 15.294 ( 0.000 -0.000 -1.530) 1.530 15.294 ( -0.000 -0.000 -1.530) 1.530 15.436 ( 0.000 0.000 1.962) 1.962 15.436 ( 0.000 0.000 1.962) 1.962 15.518 ( 0.000 0.000 -0.431) 0.431 15.555 ( -0.000 0.000 -2.345) 2.345 15.571 ( 0.000 -0.000 -2.606) 2.606 15.571 ( 0.000 0.000 -2.606) 2.606 15.904 ( 0.000 -0.000 4.363) 4.363 16.051 ( 0.000 0.000 -0.397) 0.397 16.302 ( 0.000 -0.000 1.058) 1.058 16.302 ( 0.000 0.000 1.058) 1.058 16.403 ( -0.000 0.000 -0.065) 0.065 16.405 ( 0.000 0.000 0.106) 0.106 16.422 ( -0.000 0.000 -2.433) 2.433 16.422 ( 0.000 -0.000 -2.433) 2.433 26.540 ( 0.000 0.000 0.922) 0.922 26.608 ( 0.000 0.000 -0.928) 0.928 26.725 ( 0.000 0.000 -0.062) 0.062 26.725 ( 0.000 -0.000 -0.062) 0.062 26.726 ( -0.000 0.000 -0.009) 0.009 26.726 ( 0.000 0.000 -0.009) 0.009 27.688 ( -0.000 0.000 2.372) 2.372 27.751 ( 0.000 -0.000 -0.526) 0.526 27.751 ( 0.000 -0.000 -0.526) 0.526 27.790 ( 0.000 0.000 -2.863) 2.863 27.875 ( 0.000 -0.000 -5.144) 5.144 27.875 ( 0.000 0.000 -5.144) 5.144 28.796 ( 0.000 0.000 9.239) 9.239 28.796 ( 0.000 0.000 9.239) 9.239 28.938 ( -0.000 -0.000 5.189) 5.189 28.938 ( -0.000 -0.000 5.189) 5.189 29.138 ( 0.000 0.000 14.090) 14.090 29.699 ( -0.000 0.000 0.442) 0.442 29.699 ( 0.000 -0.000 0.442) 0.442 29.809 ( -0.000 0.000 -7.249) 7.249 29.822 ( 0.000 0.000 -2.321) 2.321 29.822 ( 0.000 0.000 -2.321) 2.321 30.330 ( 0.000 0.000 0.864) 0.864 30.957 ( -0.000 0.000 -17.046) 17.046 ======================= Grid point 87 (18/32) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -6.011 -3.893 12.309) 14.241 0.776 ( 1.460 1.183 12.180) 12.324 0.911 ( -2.671 -3.058 6.359) 7.545 0.938 ( -1.619 0.603 4.494) 4.815 1.067 ( 1.065 0.444 4.431) 4.579 1.098 ( 3.154 2.793 4.122) 5.894 1.207 ( -4.452 -2.435 3.799) 6.339 1.278 ( -6.155 -4.490 -1.475) 7.760 1.370 ( -3.359 -3.921 -1.474) 5.370 1.391 ( -5.983 -1.769 -0.268) 6.244 1.452 ( -2.391 -2.678 -0.485) 3.623 1.496 ( -3.775 -0.939 0.538) 3.927 1.565 ( 0.050 0.510 -1.226) 1.328 1.580 ( 0.904 1.692 0.944) 2.138 1.655 ( 2.186 -0.599 13.152) 13.346 1.714 ( 4.875 3.656 1.025) 6.180 1.788 ( 6.741 3.798 -1.181) 7.826 1.805 ( 3.696 1.783 9.999) 10.808 1.845 ( 5.044 3.547 12.219) 13.687 1.914 ( 3.604 2.801 0.937) 4.659 1.922 ( 2.081 -0.041 -1.143) 2.374 2.089 ( -0.129 -0.135 3.221) 3.227 2.236 ( 3.358 2.193 4.760) 6.224 2.460 ( -6.281 -3.743 2.646) 7.776 2.496 ( -4.284 -2.566 5.976) 7.788 2.585 ( -7.810 -4.421 2.804) 9.402 2.651 ( -0.084 0.074 3.152) 3.154 2.816 ( -6.853 -1.928 2.531) 7.555 2.829 ( -5.686 -6.535 0.476) 8.675 2.940 ( -4.454 1.466 1.912) 5.064 2.977 ( 0.636 -1.892 -1.025) 2.244 3.011 ( -2.620 -3.150 -0.317) 4.109 3.057 ( 0.597 0.379 -1.810) 1.943 3.124 ( -1.387 2.040 -1.550) 2.914 3.156 ( 4.709 0.681 -3.305) 5.794 3.316 ( 1.654 0.273 -7.489) 7.674 3.349 ( -2.017 -0.100 -0.421) 2.063 3.432 ( 5.891 0.118 1.674) 6.126 3.452 ( 3.262 6.165 3.602) 7.850 3.562 ( 4.779 1.019 1.318) 5.061 3.713 ( 5.905 4.248 -1.781) 7.489 3.715 ( 1.340 0.399 -1.553) 2.090 3.957 ( 0.812 0.508 7.524) 7.585 4.030 ( 4.724 2.923 3.630) 6.636 4.107 ( -1.326 -0.797 2.719) 3.128 4.150 ( 2.515 1.926 6.207) 6.969 4.222 ( -1.775 -2.869 -2.982) 4.503 4.287 ( 1.291 3.809 -2.495) 4.733 4.307 ( -0.875 -2.518 -1.124) 2.893 4.367 ( 1.921 2.477 -4.104) 5.164 4.436 ( -2.306 -4.907 -1.185) 5.550 4.470 ( 0.845 1.694 -4.747) 5.111 4.539 ( 1.145 2.468 -3.201) 4.201 4.658 ( 6.884 3.091 -6.560) 9.999 4.794 ( 3.238 2.076 2.938) 4.840 4.978 ( -3.045 -1.329 -1.813) 3.785 5.009 ( -0.193 -0.523 -2.942) 2.994 5.328 ( -3.980 -2.330 -3.478) 5.776 5.517 ( -9.631 -5.789 8.873) 14.318 5.597 ( -3.384 -1.650 0.838) 3.857 5.657 ( -0.148 0.087 7.952) 7.954 5.733 ( 3.229 2.050 5.550) 6.740 5.774 ( -3.076 -2.491 1.956) 4.415 5.811 ( -0.541 -0.212 1.810) 1.901 5.881 ( 1.543 1.140 11.465) 11.624 5.895 ( -1.539 -0.866 -4.114) 4.477 6.280 ( -10.616 -5.976 -0.433) 12.190 6.371 ( -4.326 -2.791 -0.324) 5.158 6.530 ( 2.454 -0.954 3.771) 4.599 6.599 ( 1.476 3.910 4.159) 5.897 6.827 ( 0.928 -0.084 -2.332) 2.512 7.062 ( 8.974 5.186 -11.647) 15.591 10.855 ( -1.159 -0.481 4.224) 4.406 10.897 ( 2.149 0.990 3.937) 4.594 11.031 ( -0.088 0.009 -1.629) 1.632 11.046 ( 0.816 0.502 -1.447) 1.736 11.244 ( 3.200 1.814 13.016) 13.526 11.743 ( -1.766 -1.028 4.282) 4.744 11.921 ( -4.643 -2.490 0.655) 5.309 11.985 ( -0.200 -0.415 0.908) 1.018 12.008 ( -5.480 -3.105 -6.392) 8.974 12.113 ( 0.554 0.444 -1.983) 2.106 12.199 ( 3.855 2.153 -0.960) 4.518 12.323 ( 2.458 1.431 -4.013) 4.919 15.162 ( -1.064 -0.755 0.470) 1.387 15.174 ( -0.098 0.106 0.914) 0.925 15.224 ( -4.426 -2.678 0.558) 5.203 15.294 ( -0.001 0.223 -1.141) 1.163 15.419 ( -1.271 -1.339 0.863) 2.038 15.443 ( 0.188 0.747 1.794) 1.953 15.514 ( -0.277 -0.988 -0.556) 1.167 15.522 ( -0.826 0.201 -1.579) 1.793 15.587 ( 1.287 0.746 -2.380) 2.806 15.614 ( 1.730 0.987 -2.452) 3.159 15.844 ( -3.966 -2.296 4.966) 6.757 16.024 ( -2.258 -1.310 -0.951) 2.778 16.261 ( -1.932 -1.068 2.229) 3.137 16.336 ( 1.526 0.921 -0.796) 1.952 16.414 ( 1.578 -0.018 0.040) 1.579 16.439 ( 0.722 2.669 -2.243) 3.560 16.456 ( 3.395 0.411 -2.258) 4.098 16.495 ( 4.922 2.996 -2.860) 6.433 26.548 ( 0.711 0.410 0.912) 1.227 26.610 ( 0.239 0.138 -0.757) 0.805 26.716 ( -0.616 -0.548 0.072) 0.828 26.721 ( -0.547 -0.025 -0.059) 0.550 26.731 ( 0.541 0.087 0.009) 0.548 26.733 ( 0.330 0.318 -0.112) 0.472 27.690 ( 0.196 0.112 2.239) 2.250 27.737 ( -0.687 -0.401 0.024) 0.796 27.749 ( -0.140 -0.047 -0.585) 0.603 27.816 ( 1.493 0.787 -3.448) 3.839 27.892 ( 1.722 1.053 -5.869) 6.206 27.953 ( 5.233 3.011 -9.009) 10.845 28.805 ( 0.707 0.357 9.256) 9.290 28.815 ( 1.622 0.996 9.287) 9.480 28.922 ( -1.161 -0.744 5.271) 5.448 28.949 ( 0.969 0.636 5.349) 5.473 29.116 ( -1.802 -1.047 13.878) 14.033 29.613 ( -11.236 -6.600 5.350) 14.086 29.691 ( -0.805 -0.274 -0.255) 0.888 29.719 ( 1.631 0.873 0.971) 2.089 29.798 ( -0.556 -0.332 -0.396) 0.759 29.922 ( 5.211 3.011 -8.868) 10.717 30.493 ( 9.483 5.463 -8.685) 13.972 30.941 ( -1.465 -0.839 -16.537) 16.623 ======================= Grid point 88 (19/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 2.380 -2.320 2.703) 4.284 0.750 ( -6.415 -2.698 4.544) 8.311 0.864 ( 2.960 -0.860 5.897) 6.654 0.887 ( -7.943 1.728 -1.663) 8.297 1.039 ( -6.749 -2.788 0.854) 7.352 1.054 ( -2.056 -1.493 3.582) 4.391 1.133 ( -3.016 3.025 2.003) 4.717 1.204 ( 0.527 -6.622 -0.618) 6.672 1.295 ( -3.140 -0.294 -1.363) 3.435 1.325 ( 4.541 -5.450 3.853) 8.073 1.397 ( -2.253 3.667 1.694) 4.625 1.499 ( 2.180 2.115 3.875) 4.923 1.587 ( 1.158 -0.472 1.725) 2.130 1.592 ( -0.832 2.844 -0.391) 2.989 1.676 ( 0.800 -0.313 10.910) 10.944 1.787 ( -2.679 -1.564 7.774) 8.371 1.833 ( 4.287 1.563 0.880) 4.648 1.858 ( -4.743 -0.936 1.499) 5.061 1.941 ( 4.500 3.524 -0.430) 5.732 1.955 ( 4.200 0.801 4.798) 6.426 2.064 ( 4.993 0.596 9.029) 10.334 2.102 ( 1.233 0.197 1.073) 1.646 2.273 ( -2.078 2.237 0.544) 3.101 2.388 ( -1.549 -1.293 5.219) 5.595 2.447 ( 5.822 0.378 4.448) 7.336 2.484 ( -1.987 0.237 1.313) 2.394 2.626 ( -8.092 -0.609 0.679) 8.143 2.676 ( -0.711 -0.507 1.641) 1.859 2.721 ( 0.703 -5.906 -0.203) 5.951 2.866 ( -6.540 1.813 2.060) 7.093 2.906 ( -2.277 -6.263 -3.571) 7.560 2.950 ( -3.437 0.602 -3.289) 4.795 3.047 ( -1.620 -3.862 0.434) 4.210 3.133 ( 0.548 3.428 -6.975) 7.791 3.225 ( 3.033 0.181 -0.242) 3.048 3.305 ( -1.151 0.948 -7.948) 8.087 3.408 ( 2.991 1.468 0.815) 3.430 3.481 ( 1.495 2.234 2.848) 3.917 3.589 ( 6.912 1.919 5.864) 9.265 3.660 ( 4.956 0.546 3.926) 6.346 3.748 ( 1.100 1.328 2.710) 3.212 3.819 ( -0.829 1.692 3.076) 3.607 3.951 ( -1.158 0.136 4.706) 4.848 4.068 ( -1.142 0.408 0.964) 1.550 4.103 ( -1.798 3.034 1.903) 4.007 4.160 ( 0.901 -6.392 6.157) 8.921 4.226 ( 5.116 1.542 6.341) 8.292 4.297 ( 2.043 3.759 1.303) 4.472 4.384 ( 5.199 -1.241 0.206) 5.349 4.416 ( 2.598 3.437 -1.028) 4.430 4.460 ( 5.692 1.618 -1.663) 6.147 4.528 ( 1.964 3.372 -2.617) 4.699 4.575 ( 0.677 1.998 -2.553) 3.312 4.749 ( 0.866 -0.632 -5.013) 5.127 4.798 ( -3.519 -0.687 -2.008) 4.109 4.872 ( -6.200 -2.591 3.703) 7.672 4.999 ( 0.502 -1.788 -0.664) 1.972 5.164 ( -10.158 -5.794 0.535) 11.706 5.394 ( -0.189 -0.628 0.641) 0.916 5.506 ( -4.157 -1.677 -3.175) 5.493 5.645 ( -2.450 1.174 6.310) 6.870 5.710 ( -0.692 -1.552 0.668) 1.826 5.759 ( -0.853 -1.883 2.989) 3.634 5.808 ( 0.246 0.205 1.600) 1.632 5.880 ( -0.034 0.142 -2.948) 2.952 5.987 ( 7.618 4.661 13.942) 16.557 6.121 ( -4.138 -3.090 -2.793) 5.872 6.347 ( 2.165 0.278 -0.841) 2.339 6.460 ( -6.407 -3.301 6.564) 9.748 6.687 ( 2.610 3.712 1.777) 4.873 6.845 ( 1.244 -0.236 -3.248) 3.486 7.138 ( -0.603 -0.694 -11.334) 11.372 10.834 ( -0.842 -0.098 4.745) 4.820 10.939 ( 1.777 0.211 3.908) 4.298 11.031 ( 0.044 0.093 -0.395) 0.408 11.052 ( -0.617 0.201 -0.211) 0.682 11.348 ( 5.984 3.150 6.054) 9.077 11.711 ( -0.774 -0.462 3.220) 3.344 11.822 ( -3.893 -1.907 1.136) 4.482 11.850 ( -7.272 -4.064 -5.860) 10.185 11.999 ( 0.725 -0.068 1.543) 1.706 12.123 ( 0.141 0.236 -1.310) 1.339 12.284 ( 3.595 2.074 0.046) 4.151 12.363 ( 0.694 0.387 -2.313) 2.445 15.127 ( -1.535 -1.002 0.483) 1.896 15.154 ( -1.605 -1.315 0.762) 2.210 15.176 ( 0.030 0.458 1.578) 1.643 15.301 ( 0.145 0.783 -0.403) 0.892 15.376 ( -1.536 -1.810 -0.597) 2.448 15.459 ( 0.642 1.530 1.296) 2.105 15.502 ( 0.568 -1.516 -3.226) 3.610 15.519 ( -0.606 0.557 1.799) 1.978 15.611 ( 0.173 0.001 -1.630) 1.639 15.629 ( -0.506 -0.151 -1.570) 1.656 15.786 ( -0.197 -0.125 2.770) 2.779 15.960 ( -3.169 -1.848 -1.723) 4.053 16.234 ( -0.669 -0.277 3.457) 3.532 16.355 ( 0.325 0.293 -0.423) 0.609 16.447 ( 1.982 -0.163 0.086) 1.991 16.479 ( 0.690 2.504 -2.925) 3.912 16.518 ( 2.850 0.556 -2.629) 3.917 16.577 ( 2.039 1.309 -4.270) 4.910 26.569 ( 1.063 0.610 0.838) 1.485 26.616 ( 0.194 0.116 -0.369) 0.432 26.699 ( -0.613 -0.530 0.206) 0.836 26.708 ( -0.795 -0.264 -0.051) 0.839 26.738 ( 0.097 0.102 0.186) 0.233 26.742 ( 0.467 0.204 0.008) 0.510 27.695 ( 0.219 0.118 1.854) 1.870 27.727 ( -0.260 -0.120 0.960) 1.002 27.747 ( -0.089 -0.011 -0.647) 0.653 27.836 ( 0.460 0.105 -4.554) 4.579 27.955 ( 3.489 2.080 -7.691) 8.698 28.038 ( 1.654 1.001 -11.407) 11.569 28.823 ( 0.930 0.344 9.179) 9.233 28.863 ( 1.799 1.722 8.855) 9.199 28.898 ( -0.013 -0.852 6.001) 6.061 28.975 ( 0.541 0.918 6.562) 6.648 29.070 ( -1.670 -1.173 13.089) 13.247 29.389 ( -7.925 -4.745 10.434) 13.935 29.672 ( -0.816 -0.369 -1.655) 1.882 29.760 ( 1.655 1.099 1.851) 2.715 29.797 ( 0.216 -0.001 1.563) 1.578 30.037 ( 4.565 2.663 -13.289) 14.301 30.645 ( 3.972 2.170 -11.587) 12.440 30.900 ( -1.898 -1.006 -15.718) 15.864 ======================= Grid point 89 (20/32) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 0.000 4.536) 4.536 0.691 ( 0.000 0.000 -5.655) 5.655 0.714 ( 0.000 0.000 -7.128) 7.128 0.923 ( 0.000 0.000 4.068) 4.068 0.968 ( 0.000 0.000 -1.235) 1.235 1.027 ( 0.000 0.000 3.343) 3.343 1.105 ( 0.000 0.000 4.911) 4.911 1.176 ( 0.000 0.000 1.747) 1.747 1.259 ( 0.000 0.000 -2.284) 2.284 1.347 ( 0.000 0.000 4.678) 4.678 1.430 ( 0.000 -0.000 1.033) 1.033 1.555 ( 0.000 0.000 6.170) 6.170 1.576 ( 0.000 0.000 1.896) 1.896 1.613 ( 0.000 0.000 -3.190) 3.190 1.695 ( 0.000 0.000 13.294) 13.294 1.735 ( 0.000 -0.000 7.068) 7.068 1.763 ( 0.000 0.000 2.697) 2.697 1.874 ( 0.000 0.000 1.607) 1.607 1.987 ( 0.000 0.000 6.892) 6.892 2.040 ( 0.000 -0.000 1.516) 1.516 2.093 ( 0.000 0.000 -1.593) 1.593 2.102 ( 0.000 -0.000 4.661) 4.661 2.258 ( 0.000 -0.000 -3.487) 3.487 2.356 ( 0.000 0.000 7.533) 7.533 2.482 ( 0.000 0.000 -2.746) 2.746 2.543 ( 0.000 0.000 -0.221) 0.221 2.613 ( 0.000 0.000 4.550) 4.550 2.616 ( -0.000 0.000 4.375) 4.375 2.738 ( 0.000 -0.000 -0.129) 0.129 2.777 ( -0.000 0.000 0.185) 0.185 2.837 ( 0.000 0.000 -4.470) 4.470 2.938 ( 0.000 -0.000 -2.403) 2.403 2.983 ( 0.000 0.000 1.962) 1.962 3.172 ( 0.000 0.000 -8.429) 8.429 3.257 ( 0.000 0.000 -2.935) 2.935 3.288 ( 0.000 -0.000 -4.477) 4.477 3.443 ( 0.000 0.000 0.247) 0.247 3.521 ( 0.000 0.000 4.343) 4.343 3.666 ( 0.000 0.000 8.671) 8.671 3.729 ( -0.000 -0.000 3.895) 3.895 3.748 ( 0.000 0.000 3.083) 3.083 3.772 ( -0.000 -0.000 4.547) 4.547 3.980 ( -0.000 -0.000 -3.466) 3.466 3.994 ( 0.000 0.000 5.364) 5.364 4.103 ( 0.000 0.000 10.614) 10.614 4.144 ( 0.000 -0.000 2.644) 2.644 4.292 ( 0.000 0.000 2.456) 2.456 4.391 ( 0.000 0.000 -0.627) 0.627 4.484 ( -0.000 0.000 2.135) 2.135 4.500 ( 0.000 -0.000 -2.250) 2.250 4.500 ( -0.000 0.000 5.444) 5.444 4.533 ( 0.000 0.000 3.746) 3.746 4.618 ( 0.000 0.000 5.348) 5.348 4.658 ( 0.000 0.000 -10.133) 10.133 4.741 ( 0.000 0.000 -5.483) 5.483 4.827 ( 0.000 0.000 0.229) 0.229 4.999 ( -0.000 0.000 1.023) 1.023 5.000 ( 0.000 -0.000 1.717) 1.717 5.433 ( -0.000 -0.000 -5.361) 5.361 5.439 ( 0.000 0.000 -3.817) 3.817 5.623 ( 0.000 0.000 4.613) 4.613 5.709 ( 0.000 -0.000 0.850) 0.850 5.728 ( 0.000 0.000 3.165) 3.165 5.810 ( 0.000 0.000 2.348) 2.348 5.884 ( 0.000 0.000 -0.564) 0.564 6.067 ( 0.000 0.000 -4.487) 4.487 6.132 ( 0.000 0.000 12.599) 12.599 6.337 ( 0.000 0.000 6.273) 6.273 6.388 ( 0.000 0.000 1.495) 1.495 6.726 ( 0.000 0.000 -0.553) 0.553 6.858 ( 0.000 0.000 -4.480) 4.480 7.112 ( 0.000 0.000 -9.111) 9.111 10.827 ( 0.000 0.000 4.876) 4.876 10.956 ( 0.000 0.000 3.440) 3.440 11.033 ( -0.000 0.000 0.510) 0.510 11.042 ( 0.000 0.000 0.713) 0.713 11.443 ( 0.000 0.000 1.629) 1.629 11.704 ( 0.000 0.000 1.215) 1.215 11.744 ( 0.000 -0.000 -2.984) 2.984 11.775 ( 0.000 0.000 1.904) 1.904 12.005 ( 0.000 0.000 1.825) 1.825 12.125 ( 0.000 0.000 -0.882) 0.882 12.347 ( 0.000 0.000 -0.641) 0.641 12.349 ( -0.000 -0.000 -1.037) 1.037 15.111 ( 0.000 0.000 0.180) 0.180 15.133 ( 0.000 0.000 0.611) 0.611 15.180 ( 0.000 -0.000 2.081) 2.081 15.308 ( 0.000 0.000 0.042) 0.042 15.351 ( 0.000 0.000 -1.211) 1.211 15.484 ( 0.000 0.000 -0.032) 0.032 15.501 ( 0.000 -0.000 -3.491) 3.491 15.510 ( 0.000 0.000 2.819) 2.819 15.588 ( 0.000 0.000 -0.131) 0.131 15.631 ( 0.000 0.000 -0.685) 0.685 15.805 ( 0.000 -0.000 0.223) 0.223 15.911 ( 0.000 0.000 -1.916) 1.916 16.228 ( 0.000 0.000 3.858) 3.858 16.358 ( 0.000 0.000 -0.078) 0.078 16.465 ( 0.000 -0.000 -0.274) 0.274 16.499 ( 0.000 0.000 -2.906) 2.906 16.547 ( 0.000 0.000 -2.400) 2.400 16.597 ( 0.000 0.000 -4.681) 4.681 26.585 ( 0.000 0.000 0.705) 0.705 26.617 ( 0.000 0.000 0.015) 0.015 26.694 ( 0.000 0.000 0.152) 0.152 26.694 ( -0.000 -0.000 -0.026) 0.026 26.739 ( 0.000 0.000 0.379) 0.379 26.747 ( 0.000 -0.000 -0.002) 0.002 27.698 ( 0.000 0.000 1.557) 1.557 27.724 ( 0.000 0.000 1.437) 1.437 27.746 ( 0.000 0.000 -0.627) 0.627 27.840 ( 0.000 0.000 -5.056) 5.056 28.025 ( -0.000 -0.000 -9.137) 9.137 28.027 ( 0.000 0.000 -11.018) 11.018 28.835 ( 0.000 0.000 9.038) 9.038 28.871 ( 0.000 0.000 6.442) 6.442 28.930 ( 0.000 0.000 5.561) 5.561 28.961 ( 0.000 0.000 13.118) 13.118 29.060 ( 0.000 0.000 9.929) 9.929 29.290 ( 0.000 0.000 11.648) 11.648 29.663 ( 0.000 0.000 -2.385) 2.385 29.784 ( 0.000 0.000 2.009) 2.009 29.797 ( 0.000 -0.000 2.434) 2.434 30.095 ( 0.000 0.000 -15.826) 15.826 30.683 ( 0.000 0.000 -9.774) 9.774 30.876 ( 0.000 0.000 -15.918) 15.918 ======================= Grid point 94 (21/32) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -2.793 0.073 6.149) 6.754 0.769 ( 0.363 -3.749 6.955) 7.909 0.833 ( -4.353 -3.429 3.048) 6.324 0.942 ( 2.934 -0.410 5.115) 5.911 1.071 ( -0.212 -1.351 3.689) 3.934 1.103 ( 0.563 -5.951 -0.822) 6.033 1.139 ( -1.424 -4.849 -1.353) 5.232 1.197 ( -4.459 3.110 4.529) 7.075 1.275 ( -3.931 -4.399 -1.267) 6.034 1.330 ( -5.530 -6.163 0.382) 8.289 1.416 ( 1.349 3.153 4.957) 6.028 1.495 ( 3.202 -0.530 -2.627) 4.176 1.566 ( 1.120 1.542 1.069) 2.186 1.613 ( 1.660 0.599 3.483) 3.904 1.671 ( -0.184 1.226 10.848) 10.918 1.804 ( -0.594 0.382 6.142) 6.182 1.824 ( 1.697 2.304 0.481) 2.902 1.857 ( 1.402 1.814 2.860) 3.665 1.898 ( 0.347 -0.039 1.924) 1.955 1.927 ( 1.848 2.623 0.505) 3.249 2.041 ( 2.426 8.675 10.528) 13.856 2.092 ( 0.085 0.375 2.283) 2.315 2.287 ( 4.236 1.021 3.720) 5.729 2.389 ( -2.603 0.270 0.652) 2.697 2.438 ( -1.311 -1.094 4.384) 4.705 2.502 ( -1.355 -4.126 4.159) 6.014 2.636 ( -2.692 -7.986 0.447) 8.439 2.666 ( -0.996 -0.722 1.931) 2.289 2.780 ( -6.098 -3.213 -0.071) 6.893 2.855 ( -0.189 -5.887 -1.257) 6.022 2.958 ( -2.624 -2.640 -1.947) 4.201 2.961 ( -0.658 -2.459 0.667) 2.631 3.060 ( -1.429 0.843 -2.365) 2.889 3.136 ( 2.631 -0.244 -5.098) 5.743 3.227 ( 0.088 3.097 -1.597) 3.486 3.310 ( 1.212 -0.821 -7.304) 7.449 3.368 ( 1.349 3.460 0.646) 3.770 3.461 ( 2.774 2.498 4.134) 5.571 3.577 ( 4.380 5.528 5.296) 8.820 3.610 ( -2.368 3.494 1.048) 4.349 3.752 ( 1.658 2.778 2.174) 3.898 3.799 ( 3.344 2.528 3.328) 5.352 3.962 ( 0.201 -0.648 7.881) 7.911 4.070 ( 1.059 -0.470 2.997) 3.214 4.100 ( 1.498 0.428 -1.719) 2.320 4.196 ( -5.172 1.621 0.830) 5.483 4.214 ( 1.402 3.699 5.327) 6.635 4.267 ( 2.811 -2.210 5.534) 6.588 4.339 ( 1.950 4.305 0.130) 4.728 4.402 ( 0.368 2.183 -0.502) 2.270 4.424 ( 1.611 5.317 -4.549) 7.180 4.544 ( 0.118 2.564 -3.203) 4.104 4.562 ( 4.849 0.805 -2.258) 5.409 4.720 ( 0.149 2.372 -6.023) 6.475 4.818 ( -0.392 -1.524 -0.761) 1.748 4.909 ( -1.584 -5.656 2.973) 6.583 5.001 ( -2.067 -0.279 -2.292) 3.099 5.220 ( -5.457 -9.329 0.192) 10.809 5.392 ( -2.616 -3.902 2.875) 5.508 5.530 ( -2.680 -5.453 -1.232) 6.200 5.651 ( 1.773 -0.657 6.436) 6.709 5.714 ( -2.114 -1.968 0.923) 3.032 5.794 ( -1.110 2.629 2.488) 3.786 5.804 ( 1.084 -0.072 2.456) 2.686 5.877 ( -0.462 -1.267 -3.414) 3.671 5.951 ( 4.589 6.692 13.882) 16.080 6.120 ( -5.173 -7.821 -0.887) 9.419 6.343 ( -0.335 0.689 -2.688) 2.795 6.547 ( -1.980 -0.845 4.661) 5.134 6.644 ( 5.022 1.927 4.465) 6.991 6.824 ( -1.301 -0.032 -3.286) 3.534 7.140 ( 0.472 1.234 -12.092) 12.164 10.835 ( -0.446 -1.375 4.468) 4.696 10.934 ( 0.743 2.475 4.695) 5.359 11.037 ( 0.160 0.447 -1.611) 1.679 11.049 ( 0.321 -0.490 -0.353) 0.683 11.313 ( 2.841 5.318 7.954) 9.981 11.717 ( -0.697 -1.162 3.441) 3.698 11.831 ( -3.467 -6.421 -0.724) 7.333 11.910 ( -3.006 -5.662 -4.847) 8.037 11.989 ( -0.284 0.439 1.863) 1.935 12.124 ( 0.489 0.569 -1.496) 1.674 12.262 ( 2.160 3.811 0.003) 4.381 12.358 ( 0.878 1.513 -2.837) 3.333 15.147 ( -1.175 -0.668 0.272) 1.379 15.152 ( -0.836 -2.465 1.132) 2.838 15.182 ( -0.387 -0.829 1.369) 1.647 15.301 ( 0.895 0.335 -0.840) 1.272 15.384 ( -1.913 -1.597 0.049) 2.493 15.457 ( 1.371 0.137 1.174) 1.810 15.494 ( -1.634 -0.464 -1.142) 2.047 15.526 ( 0.567 0.196 -0.164) 0.622 15.608 ( 0.500 0.999 -1.843) 2.155 15.631 ( 0.114 0.058 -2.196) 2.200 15.789 ( -1.164 -1.991 3.811) 4.454 15.979 ( -1.880 -3.228 -1.583) 4.057 16.237 ( -0.461 -0.980 3.080) 3.265 16.360 ( 0.771 1.041 -0.332) 1.337 16.427 ( -0.564 0.813 -1.381) 1.699 16.464 ( 2.454 1.927 0.318) 3.136 16.521 ( 1.358 3.719 -5.415) 6.708 16.555 ( 1.677 2.456 -3.013) 4.233 26.563 ( 0.633 1.102 0.865) 1.537 26.615 ( 0.170 0.290 -0.490) 0.594 26.703 ( -0.567 -0.729 0.133) 0.933 26.715 ( -0.159 -0.609 -0.033) 0.630 26.735 ( 0.173 0.266 -0.047) 0.321 26.738 ( 0.048 0.197 0.185) 0.274 27.694 ( 0.180 0.325 2.008) 2.042 27.728 ( -0.253 -0.483 0.647) 0.846 27.743 ( -0.135 -0.289 -0.511) 0.602 27.858 ( 1.304 2.700 -4.575) 5.470 27.912 ( 1.106 1.586 -6.987) 7.249 28.026 ( 1.703 2.907 -11.200) 11.696 28.818 ( 0.446 1.059 9.330) 9.400 28.850 ( 1.721 2.339 9.227) 9.673 28.903 ( -0.963 -0.857 5.858) 5.998 28.969 ( 1.113 1.218 5.459) 5.702 29.080 ( -1.504 -2.405 13.633) 13.925 29.440 ( -5.579 -9.387 9.604) 14.543 29.679 ( -0.396 -0.892 -1.451) 1.749 29.747 ( 1.110 1.770 1.797) 2.756 29.797 ( 0.090 0.302 1.202) 1.242 30.010 ( 3.088 5.312 -12.182) 13.643 30.620 ( 3.350 5.958 -11.973) 13.787 30.907 ( -1.422 -2.571 -15.570) 15.845 ======================= Grid point 95 (22/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -1.401 -6.979 1.544) 7.284 0.718 ( -1.495 3.142 -2.916) 4.540 0.855 ( 4.371 -1.486 1.270) 4.788 0.957 ( -7.895 3.746 -3.584) 9.445 0.988 ( -3.404 -0.234 0.681) 3.480 1.035 ( 0.575 -2.486 5.034) 5.643 1.082 ( -3.233 0.321 -0.141) 3.252 1.199 ( 0.716 -2.111 2.142) 3.091 1.216 ( 1.181 -5.060 0.424) 5.214 1.236 ( 3.223 -3.624 5.232) 7.134 1.475 ( 0.042 5.252 1.885) 5.580 1.566 ( 1.953 3.345 3.545) 5.251 1.612 ( 1.899 2.448 -0.309) 3.113 1.621 ( -2.062 0.566 2.323) 3.157 1.680 ( 0.719 0.518 10.074) 10.113 1.756 ( -3.441 -2.116 8.418) 9.337 1.814 ( -1.700 -3.356 2.552) 4.546 1.815 ( -0.735 -3.460 2.233) 4.183 1.958 ( 5.219 1.784 1.308) 5.669 1.993 ( 1.424 1.622 3.681) 4.267 2.078 ( -0.499 -3.124 0.997) 3.317 2.112 ( 0.255 3.155 2.225) 3.869 2.338 ( -3.650 4.276 -0.717) 5.667 2.394 ( -2.800 1.840 7.464) 8.181 2.452 ( 6.167 -1.549 0.715) 6.399 2.487 ( 1.149 0.708 2.039) 2.445 2.573 ( 4.399 -3.686 -1.353) 5.896 2.649 ( -3.480 -3.854 2.110) 5.605 2.666 ( -1.092 1.582 0.949) 2.144 2.791 ( -0.916 -4.158 -4.050) 5.876 2.888 ( -4.152 0.152 -1.061) 4.288 2.954 ( 2.448 -0.783 2.046) 3.285 3.006 ( -4.638 0.511 -1.637) 4.945 3.177 ( 1.244 0.617 -11.657) 11.740 3.258 ( 0.776 2.674 0.594) 2.847 3.313 ( -1.489 -0.499 -4.953) 5.196 3.428 ( 2.090 1.204 1.229) 2.707 3.531 ( 1.413 2.944 4.127) 5.263 3.613 ( 1.278 0.636 6.334) 6.493 3.690 ( 3.861 3.483 4.288) 6.740 3.741 ( -0.797 -4.077 3.247) 5.273 3.819 ( -2.080 -1.970 5.150) 5.893 3.966 ( 1.103 -0.663 7.068) 7.184 4.060 ( -2.867 -0.315 5.051) 5.817 4.088 ( -4.550 3.356 2.078) 6.024 4.217 ( 4.196 4.774 2.002) 6.664 4.268 ( 4.815 2.807 5.216) 7.633 4.343 ( -1.361 3.580 0.997) 3.957 4.424 ( 3.998 2.229 -2.816) 5.374 4.431 ( 3.555 -0.203 1.978) 4.073 4.525 ( 2.873 3.114 5.039) 6.584 4.600 ( -2.663 1.970 -1.120) 3.496 4.614 ( 5.179 4.054 -7.871) 10.257 4.696 ( -6.700 -4.874 2.870) 8.768 4.765 ( -0.042 -2.642 -4.886) 5.555 4.801 ( -1.564 -3.655 2.226) 4.556 4.949 ( -2.285 -4.945 2.751) 6.103 5.025 ( -3.671 -6.147 -0.790) 7.203 5.384 ( 2.238 -0.024 -4.434) 4.967 5.446 ( -1.423 -4.032 -3.903) 5.789 5.655 ( -2.530 0.534 5.045) 5.669 5.707 ( 2.608 1.126 1.292) 3.121 5.766 ( -3.648 1.776 2.841) 4.953 5.829 ( -0.244 1.784 1.098) 2.109 5.860 ( 1.108 -2.700 0.153) 2.922 5.991 ( 0.038 -6.712 -1.881) 6.971 6.126 ( 5.013 7.989 11.598) 14.949 6.367 ( -0.742 -0.913 2.178) 2.475 6.476 ( -5.300 5.735 2.289) 8.138 6.734 ( 1.537 1.186 2.138) 2.888 6.792 ( 1.791 -5.644 -5.395) 8.011 7.121 ( -1.205 -0.689 -9.750) 9.848 10.818 ( 0.027 -1.139 4.574) 4.714 10.964 ( 0.320 2.098 4.607) 5.072 11.028 ( -0.399 -0.815 3.158) 3.286 11.055 ( -0.174 0.363 -2.753) 2.782 11.427 ( 3.719 4.959 1.490) 6.375 11.681 ( -1.523 -6.143 -2.829) 6.932 11.734 ( -0.742 -0.683 2.455) 2.654 11.817 ( -3.022 -1.857 0.332) 3.563 11.993 ( 0.566 -0.255 2.390) 2.470 12.134 ( -0.165 0.761 -0.887) 1.180 12.330 ( 2.059 2.252 -0.402) 3.077 12.367 ( -0.789 -0.023 -1.615) 1.798 15.121 ( -0.916 0.324 0.347) 1.032 15.131 ( -0.101 -0.640 0.542) 0.844 15.174 ( 0.104 -0.925 1.889) 2.106 15.321 ( -0.086 1.157 -0.315) 1.202 15.348 ( -0.435 -0.656 -0.820) 1.137 15.463 ( 0.599 -2.158 -2.178) 3.124 15.493 ( 0.699 1.754 1.852) 2.644 15.528 ( -0.565 0.417 0.139) 0.715 15.587 ( -1.261 -2.559 -0.178) 2.858 15.634 ( 0.127 0.591 -0.819) 1.018 15.798 ( 1.448 1.679 0.107) 2.219 15.911 ( -1.810 -3.105 -1.940) 4.084 16.228 ( -0.094 -0.269 3.657) 3.668 16.374 ( -0.556 1.459 0.204) 1.574 16.433 ( 1.278 -1.214 -0.587) 1.858 16.515 ( 0.843 1.933 -0.674) 2.214 16.557 ( -0.324 2.038 -4.854) 5.275 16.589 ( 0.974 -0.036 -4.270) 4.380 26.586 ( 0.554 1.072 0.714) 1.402 26.617 ( -0.112 -0.182 -0.012) 0.214 26.692 ( -0.091 -0.065 0.095) 0.147 26.703 ( -0.629 -0.309 -0.059) 0.704 26.738 ( 0.050 -0.104 0.369) 0.386 26.741 ( 0.351 -0.238 0.104) 0.437 27.701 ( 0.021 0.443 1.663) 1.721 27.721 ( 0.013 -0.464 1.292) 1.373 27.740 ( 0.120 -0.367 -0.427) 0.576 27.882 ( -1.927 4.097 -5.873) 7.415 27.975 ( 4.451 0.335 -8.747) 9.820 28.038 ( -1.038 -1.574 -10.769) 10.933 28.836 ( 0.363 1.027 9.149) 9.214 28.876 ( -0.550 -1.009 6.896) 6.991 28.915 ( 2.043 3.241 9.061) 9.838 28.990 ( -1.475 0.338 6.977) 7.140 29.037 ( 0.594 -2.199 12.210) 12.421 29.295 ( -2.805 -4.164 11.437) 12.491 29.664 ( -0.332 -0.439 -2.757) 2.811 29.781 ( 0.855 0.977 2.389) 2.719 29.800 ( -0.169 0.191 2.420) 2.433 30.096 ( 1.559 2.873 -15.867) 16.200 30.698 ( 0.639 3.350 -10.949) 11.467 30.856 ( -0.395 -3.546 -14.624) 15.053 ======================= Grid point 96 (23/32) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 11.459 -4.429 2.968) 12.638 0.724 ( -6.545 4.051 -2.621) 8.131 0.804 ( 1.072 -0.798 -2.667) 2.983 0.923 ( -3.075 4.174 3.538) 6.277 1.004 ( 3.086 1.915 -2.872) 4.630 1.057 ( 0.368 0.967 -0.753) 1.280 1.067 ( 0.753 3.206 7.072) 7.801 1.209 ( 5.057 -3.963 -2.002) 6.729 1.226 ( 2.090 -0.068 2.813) 3.505 1.255 ( 4.434 -7.366 3.906) 9.443 1.484 ( -5.721 5.562 2.738) 8.436 1.540 ( -4.312 -2.474 1.190) 5.112 1.602 ( -2.139 -0.571 0.856) 2.374 1.616 ( -0.999 3.046 5.825) 6.649 1.692 ( -1.492 -0.614 10.075) 10.203 1.765 ( 3.599 1.967 6.697) 7.853 1.778 ( 3.628 1.440 1.540) 4.196 1.830 ( 2.983 -2.785 2.351) 4.710 1.964 ( -3.458 -2.417 2.504) 4.906 2.017 ( -3.116 -2.250 2.731) 4.715 2.062 ( 4.180 -0.535 2.307) 4.805 2.124 ( -1.149 0.932 0.244) 1.499 2.317 ( -4.154 5.218 0.910) 6.731 2.393 ( -0.498 2.425 4.445) 5.088 2.456 ( -0.919 -2.771 2.014) 3.547 2.501 ( 2.981 -1.920 -1.054) 3.699 2.537 ( -3.987 -3.608 4.665) 7.119 2.657 ( 3.017 -0.139 0.441) 3.053 2.718 ( 5.556 -2.003 0.444) 5.923 2.777 ( 1.618 0.661 -2.923) 3.406 2.871 ( 1.766 3.513 -0.221) 3.938 2.942 ( -0.996 -0.135 -2.845) 3.017 3.035 ( 3.585 2.170 0.979) 4.303 3.158 ( -3.085 -0.351 -9.570) 10.061 3.272 ( -2.015 -0.392 -1.587) 2.595 3.291 ( 0.064 2.078 -2.380) 3.161 3.430 ( -1.792 -0.950 -0.667) 2.135 3.526 ( -3.696 0.310 4.319) 5.693 3.648 ( -0.107 -2.344 4.357) 4.949 3.705 ( -3.593 -1.943 4.818) 6.316 3.732 ( 3.021 -2.238 3.890) 5.410 3.784 ( 1.902 3.336 5.001) 6.305 3.957 ( -1.016 -0.212 10.288) 10.340 4.059 ( 0.467 1.398 1.055) 1.813 4.081 ( -0.792 4.725 1.080) 4.911 4.231 ( -2.563 0.131 5.382) 5.963 4.280 ( -3.938 -1.532 1.471) 4.474 4.376 ( -4.344 -0.619 3.020) 5.326 4.424 ( -3.266 -2.954 3.620) 5.700 4.449 ( -3.182 -4.416 1.324) 5.602 4.508 ( -0.126 -0.115 -0.490) 0.519 4.562 ( -4.340 4.255 -1.774) 6.332 4.610 ( -4.303 0.370 -5.061) 6.653 4.688 ( 8.275 3.206 1.993) 9.096 4.741 ( 0.538 -2.188 -4.575) 5.100 4.830 ( 2.932 -0.273 0.479) 2.983 4.979 ( 8.016 -2.050 2.086) 8.533 5.010 ( 6.077 1.182 0.184) 6.193 5.391 ( -1.147 -2.480 -4.328) 5.119 5.437 ( 4.073 -0.199 -4.019) 5.726 5.640 ( -1.274 2.696 5.272) 6.057 5.701 ( -0.659 -0.900 0.634) 1.283 5.787 ( 0.485 3.669 3.429) 5.045 5.827 ( -1.382 1.143 1.473) 2.321 5.853 ( 1.735 -2.778 -0.226) 3.283 6.005 ( 6.896 -3.984 -2.269) 8.281 6.124 ( -10.209 -0.153 12.032) 15.780 6.361 ( 1.718 0.664 2.429) 3.049 6.490 ( -2.595 7.622 1.808) 8.253 6.699 ( -2.035 -1.969 -0.096) 2.833 6.811 ( 3.507 -3.393 -2.812) 5.632 7.125 ( 1.471 0.547 -9.955) 10.078 10.816 ( 0.745 -0.499 4.614) 4.700 10.972 ( -1.492 0.543 5.193) 5.431 11.029 ( 1.298 -0.139 2.654) 2.958 11.047 ( -1.025 0.595 -2.860) 3.096 11.431 ( -5.999 -0.878 1.456) 6.236 11.680 ( 6.398 -1.772 -2.718) 7.173 11.730 ( 0.567 0.495 2.562) 2.670 11.816 ( 2.945 1.664 0.169) 3.387 11.997 ( 0.266 -0.719 2.365) 2.486 12.133 ( -0.663 0.557 -0.899) 1.248 12.329 ( -2.936 -0.593 -0.395) 3.021 12.368 ( 0.371 0.611 -1.624) 1.774 15.119 ( 0.313 0.768 0.477) 0.956 15.138 ( 0.754 -0.121 0.436) 0.879 15.169 ( 0.491 -0.465 1.837) 1.958 15.312 ( -1.310 0.647 -0.361) 1.505 15.359 ( 1.248 0.063 -0.737) 1.450 15.458 ( 0.486 -1.207 -1.028) 1.658 15.496 ( -0.584 -0.111 0.874) 1.057 15.532 ( -0.554 0.592 -0.349) 0.883 15.584 ( 3.048 -0.122 0.095) 3.051 15.634 ( -0.623 0.190 -0.810) 1.040 15.798 ( -2.167 -0.412 0.124) 2.210 15.912 ( 3.601 0.009 -1.938) 4.089 16.227 ( 0.209 -0.028 3.656) 3.662 16.373 ( -1.062 1.171 0.027) 1.581 16.437 ( 0.859 -1.860 -0.382) 2.084 16.508 ( -2.738 0.648 -1.181) 3.051 16.566 ( -1.229 1.405 -3.543) 4.004 16.585 ( -0.525 -1.203 -5.087) 5.253 26.586 ( -1.203 0.055 0.708) 1.397 26.617 ( 0.211 0.007 -0.009) 0.212 26.694 ( 0.147 -0.070 0.048) 0.170 26.701 ( 0.525 0.504 -0.006) 0.728 26.738 ( 0.034 -0.104 0.310) 0.328 26.742 ( 0.074 -0.412 0.159) 0.448 27.701 ( -0.388 0.201 1.659) 1.716 27.721 ( 0.371 -0.235 1.276) 1.350 27.740 ( 0.243 -0.279 -0.427) 0.565 27.884 ( -2.471 3.755 -5.933) 7.444 27.975 ( -2.592 -3.785 -8.485) 9.646 28.037 ( 1.866 0.161 -10.948) 11.107 28.839 ( -0.988 0.141 9.279) 9.332 28.868 ( 0.300 0.144 7.197) 7.204 28.929 ( -3.439 -0.775 7.977) 8.721 28.974 ( 0.795 1.736 8.743) 8.949 29.044 ( 1.600 -1.374 11.130) 11.328 29.296 ( 5.125 0.302 11.386) 12.490 29.664 ( 0.489 0.087 -2.756) 2.801 29.778 ( -1.337 -0.152 2.503) 2.842 29.802 ( -0.035 0.148 2.325) 2.330 30.096 ( -3.288 0.095 -15.834) 16.172 30.700 ( -3.151 1.090 -11.093) 11.583 30.855 ( 3.223 -1.410 -14.518) 14.938 ======================= Grid point 101 (24/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -0.000 -0.000 2.042) 2.042 0.799 ( -1.060 -2.120 -1.554) 2.834 0.799 ( 1.060 2.120 -1.554) 2.834 0.969 ( -0.000 -0.000 -9.043) 9.043 1.046 ( 0.000 0.000 6.686) 6.686 1.074 ( -0.681 -1.361 -2.862) 3.242 1.074 ( 0.681 1.361 -2.862) 3.242 1.134 ( -1.766 -3.532 5.880) 7.083 1.134 ( 1.766 3.532 5.880) 7.083 1.192 ( 0.000 -0.000 3.885) 3.885 1.589 ( -1.140 -2.279 -1.146) 2.794 1.589 ( 1.140 2.279 -1.146) 2.794 1.592 ( -0.000 0.000 6.586) 6.586 1.671 ( 0.000 -0.000 4.631) 4.631 1.690 ( -0.843 -1.685 8.962) 9.158 1.690 ( 0.843 1.685 8.962) 9.158 1.779 ( -0.176 -0.351 2.176) 2.211 1.779 ( 0.176 0.351 2.176) 2.211 1.989 ( -0.000 -0.000 -0.694) 0.694 2.016 ( -0.535 -1.071 3.326) 3.534 2.016 ( 0.535 1.071 3.326) 3.534 2.144 ( 0.000 -0.000 -0.028) 0.028 2.420 ( -1.068 -2.136 1.135) 2.644 2.420 ( 1.068 2.136 1.135) 2.644 2.426 ( -0.000 -0.000 4.866) 4.866 2.502 ( -1.770 -3.540 -1.392) 4.195 2.502 ( 1.770 3.540 -1.392) 4.195 2.594 ( -0.000 0.000 4.834) 4.834 2.718 ( -1.478 -2.955 -2.482) 4.133 2.718 ( 1.478 2.955 -2.482) 4.133 2.900 ( -0.000 0.000 -0.910) 0.910 2.979 ( -1.398 -2.796 1.022) 3.289 2.979 ( 1.398 2.796 1.022) 3.289 3.182 ( -0.000 -0.000 -14.281) 14.281 3.298 ( -0.354 -0.708 -0.413) 0.893 3.298 ( 0.354 0.708 -0.413) 0.893 3.446 ( -0.000 -0.000 -0.271) 0.271 3.568 ( -0.000 -0.000 4.631) 4.631 3.644 ( -1.350 -2.701 4.854) 5.716 3.644 ( 1.350 2.701 4.854) 5.716 3.765 ( -1.240 -2.480 5.075) 5.783 3.765 ( 1.240 2.480 5.075) 5.783 3.943 ( -0.000 -0.000 10.621) 10.621 4.064 ( -0.000 -0.000 3.546) 3.546 4.215 ( -2.385 -4.770 5.241) 7.477 4.215 ( 2.385 4.770 5.241) 7.477 4.333 ( -0.000 -0.000 -2.216) 2.216 4.373 ( -2.279 -4.558 1.859) 5.424 4.373 ( 2.279 4.558 1.859) 5.424 4.500 ( -1.990 -3.979 -2.620) 5.163 4.500 ( 1.990 3.979 -2.620) 5.163 4.613 ( -0.000 -0.000 5.028) 5.028 4.703 ( -0.675 -1.350 -3.852) 4.138 4.703 ( 0.675 1.350 -3.852) 4.138 4.751 ( -0.000 -0.000 -5.259) 5.259 4.762 ( -3.169 -6.338 6.184) 9.405 4.762 ( 3.169 6.338 6.184) 9.405 4.991 ( -0.000 -0.000 -1.413) 1.413 5.393 ( -0.449 -0.898 -5.094) 5.192 5.393 ( 0.449 0.898 -5.094) 5.192 5.674 ( -0.000 -0.000 8.091) 8.091 5.754 ( -2.069 -4.137 -1.635) 4.906 5.754 ( 2.069 4.137 -1.635) 4.906 5.806 ( -0.000 -0.000 4.506) 4.506 5.887 ( -1.796 -3.592 0.358) 4.031 5.887 ( 1.796 3.592 0.358) 4.031 6.283 ( -3.109 -6.218 8.404) 10.907 6.283 ( 3.109 6.218 8.404) 10.907 6.642 ( -3.975 -7.950 -4.033) 9.761 6.642 ( 3.975 7.950 -4.033) 9.761 6.741 ( 0.000 -0.000 1.780) 1.780 7.114 ( -0.000 -0.000 -9.243) 9.243 10.806 ( -0.000 -0.000 4.508) 4.508 11.002 ( -0.725 -1.449 5.065) 5.318 11.002 ( 0.725 1.449 5.065) 5.318 11.062 ( -0.000 -0.000 -4.216) 4.216 11.540 ( -3.036 -6.071 -2.667) 7.293 11.540 ( 3.036 6.071 -2.667) 7.293 11.768 ( -1.252 -2.504 2.614) 3.830 11.768 ( 1.252 2.504 2.614) 3.830 11.990 ( -0.000 -0.000 2.972) 2.972 12.143 ( -0.000 -0.000 -0.706) 0.706 12.360 ( -0.384 -0.768 -1.062) 1.366 12.360 ( 0.384 0.768 -1.062) 1.366 15.128 ( -0.131 -0.261 0.348) 0.455 15.128 ( 0.131 0.261 0.348) 0.455 15.157 ( -0.000 -0.000 1.926) 1.926 15.341 ( -0.393 -0.786 -0.512) 1.017 15.341 ( 0.393 0.786 -0.512) 1.017 15.435 ( -0.000 -0.000 -1.909) 1.909 15.531 ( -1.079 -2.158 1.599) 2.894 15.531 ( 1.079 2.158 1.599) 2.894 15.536 ( -0.000 0.000 -0.680) 0.680 15.641 ( -0.000 -0.000 -0.755) 0.755 15.848 ( -1.439 -2.878 -1.604) 3.595 15.848 ( 1.439 2.878 -1.604) 3.595 16.225 ( -0.000 -0.000 3.695) 3.695 16.405 ( -0.751 -1.502 0.183) 1.689 16.405 ( 0.751 1.502 0.183) 1.689 16.555 ( -0.840 -1.679 -1.648) 2.498 16.555 ( 0.840 1.679 -1.648) 2.498 16.593 ( -0.000 -0.000 -7.179) 7.179 26.606 ( -0.403 -0.806 0.434) 1.000 26.606 ( 0.403 0.806 0.434) 1.000 26.696 ( -0.151 -0.303 -0.084) 0.349 26.696 ( 0.151 0.303 -0.084) 0.349 26.736 ( -0.000 -0.000 0.521) 0.521 26.738 ( -0.000 -0.000 0.176) 0.176 27.711 ( -0.257 -0.513 1.517) 1.622 27.711 ( 0.257 0.513 1.517) 1.622 27.737 ( -0.000 -0.000 -0.294) 0.294 27.965 ( -1.365 -2.730 -7.676) 8.261 27.965 ( 1.365 2.730 -7.676) 8.261 27.993 ( -0.000 0.000 -10.819) 10.819 28.857 ( -0.418 -0.836 8.567) 8.618 28.857 ( 0.418 0.836 8.567) 8.618 28.984 ( -0.788 -1.577 4.847) 5.158 28.984 ( 0.788 1.577 4.847) 5.158 28.989 ( -0.000 0.000 17.983) 17.983 29.252 ( -0.000 -0.000 11.636) 11.636 29.659 ( -0.000 -0.000 -3.510) 3.510 29.797 ( -0.280 -0.560 2.814) 2.882 29.797 ( 0.280 0.560 2.814) 2.882 30.127 ( -0.000 0.000 -17.340) 17.340 30.775 ( -1.979 -3.959 -12.126) 12.909 30.775 ( 1.979 3.959 -12.126) 12.909 ======================= Grid point 129 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 5.973) 5.973 0.960 ( 0.000 0.000 5.973) 5.973 1.024 ( 0.000 0.000 -1.234) 1.234 1.024 ( -0.000 0.000 -1.234) 1.234 1.185 ( 0.000 -0.000 12.593) 12.593 1.185 ( 0.000 -0.000 12.593) 12.593 1.362 ( 0.000 0.000 4.018) 4.018 1.392 ( 0.000 0.000 -6.910) 6.910 1.392 ( 0.000 -0.000 -6.910) 6.910 1.420 ( 0.000 -0.000 -2.427) 2.427 1.446 ( 0.000 0.000 1.205) 1.205 1.446 ( 0.000 0.000 1.205) 1.205 1.511 ( -0.000 -0.000 -6.062) 6.062 1.511 ( 0.000 -0.000 -6.062) 6.062 1.695 ( 0.000 -0.000 5.573) 5.573 1.695 ( -0.000 -0.000 5.573) 5.573 1.796 ( 0.000 -0.000 5.888) 5.888 1.811 ( -0.000 -0.000 -5.762) 5.762 1.811 ( 0.000 -0.000 -5.762) 5.762 1.856 ( 0.000 0.000 0.925) 0.925 2.160 ( -0.000 -0.000 12.744) 12.744 2.178 ( 0.000 0.000 4.046) 4.046 2.399 ( -0.000 0.000 14.197) 14.197 2.611 ( 0.000 0.000 -3.595) 3.595 2.710 ( 0.000 0.000 8.630) 8.630 2.710 ( 0.000 -0.000 8.630) 8.630 2.716 ( -0.000 0.000 0.560) 0.560 2.865 ( 0.000 0.000 -6.690) 6.690 2.865 ( 0.000 0.000 -6.690) 6.690 2.976 ( 0.000 0.000 -17.487) 17.487 3.009 ( 0.000 -0.000 3.239) 3.239 3.040 ( 0.000 0.000 5.071) 5.071 3.040 ( 0.000 -0.000 5.071) 5.071 3.094 ( -0.000 -0.000 -1.227) 1.227 3.094 ( 0.000 0.000 -1.227) 1.227 3.128 ( 0.000 0.000 -5.662) 5.662 3.420 ( 0.000 0.000 4.945) 4.945 3.420 ( 0.000 -0.000 4.945) 4.945 3.446 ( 0.000 -0.000 2.312) 2.312 3.494 ( 0.000 0.000 -2.216) 2.216 3.494 ( -0.000 0.000 -2.216) 2.216 3.574 ( 0.000 0.000 -9.144) 9.144 4.020 ( 0.000 0.000 4.087) 4.087 4.020 ( 0.000 0.000 4.087) 4.087 4.130 ( 0.000 0.000 -6.661) 6.661 4.130 ( 0.000 -0.000 -6.661) 6.661 4.273 ( -0.000 0.000 5.884) 5.884 4.273 ( 0.000 0.000 5.884) 5.884 4.300 ( 0.000 0.000 0.207) 0.207 4.320 ( 0.000 0.000 -1.602) 1.602 4.361 ( 0.000 0.000 -4.526) 4.526 4.361 ( 0.000 0.000 -4.526) 4.526 4.603 ( 0.000 0.000 9.671) 9.671 4.603 ( 0.000 0.000 9.671) 9.671 4.845 ( -0.000 0.000 -12.163) 12.163 4.845 ( 0.000 0.000 -12.163) 12.163 4.877 ( 0.000 -0.000 9.172) 9.172 5.107 ( 0.000 0.000 -14.338) 14.338 5.709 ( -0.000 0.000 2.978) 2.978 5.732 ( -0.000 -0.000 0.247) 0.247 5.802 ( 0.000 -0.000 4.602) 4.602 5.802 ( 0.000 -0.000 4.602) 4.602 5.844 ( 0.000 -0.000 0.245) 0.245 5.844 ( 0.000 -0.000 0.245) 0.245 6.002 ( 0.000 0.000 6.810) 6.810 6.052 ( 0.000 0.000 5.334) 5.334 6.406 ( 0.000 0.000 -3.412) 3.412 6.454 ( 0.000 0.000 -5.518) 5.518 6.610 ( 0.000 -0.000 7.568) 7.568 6.610 ( 0.000 0.000 7.568) 7.568 6.747 ( 0.000 0.000 -5.679) 5.679 6.747 ( -0.000 -0.000 -5.679) 5.679 10.941 ( 0.000 0.000 3.261) 3.261 10.941 ( 0.000 0.000 3.261) 3.261 10.995 ( 0.000 0.000 -2.223) 2.223 10.995 ( -0.000 0.000 -2.223) 2.223 11.525 ( 0.000 -0.000 15.510) 15.510 11.772 ( 0.000 0.000 -7.395) 7.395 12.014 ( 0.000 -0.000 1.963) 1.963 12.014 ( 0.000 -0.000 1.963) 1.963 12.053 ( 0.000 -0.000 2.297) 2.297 12.058 ( 0.000 -0.000 -2.451) 2.451 12.058 ( 0.000 -0.000 -2.451) 2.451 12.164 ( 0.000 -0.000 -6.799) 6.799 15.204 ( 0.000 0.000 2.172) 2.172 15.204 ( 0.000 -0.000 2.172) 2.172 15.253 ( 0.000 0.000 -2.532) 2.532 15.253 ( 0.000 0.000 -2.532) 2.532 15.476 ( 0.000 0.000 2.141) 2.141 15.476 ( 0.000 0.000 2.141) 2.141 15.514 ( 0.000 0.000 0.056) 0.056 15.521 ( 0.000 0.000 -2.404) 2.404 15.521 ( 0.000 0.000 -2.404) 2.404 15.523 ( 0.000 -0.000 -0.980) 0.980 15.980 ( 0.000 0.000 3.284) 3.284 16.030 ( -0.000 -0.000 -1.787) 1.787 16.330 ( 0.000 0.000 1.854) 1.854 16.330 ( 0.000 -0.000 1.854) 1.854 16.373 ( 0.000 -0.000 -2.442) 2.442 16.373 ( -0.000 0.000 -2.442) 2.442 16.403 ( 0.000 -0.000 0.061) 0.061 16.405 ( -0.000 0.000 -0.078) 0.078 26.561 ( 0.000 0.000 1.225) 1.225 26.586 ( -0.000 0.000 -1.228) 1.228 26.726 ( 0.000 0.000 0.050) 0.050 26.726 ( 0.000 -0.000 0.050) 0.050 26.726 ( 0.000 -0.000 0.008) 0.008 26.726 ( 0.000 -0.000 0.008) 0.008 27.727 ( -0.000 -0.000 1.475) 1.475 27.751 ( 0.000 -0.000 -1.301) 1.301 27.753 ( 0.000 -0.000 0.932) 0.932 27.753 ( 0.000 -0.000 0.932) 0.932 27.793 ( -0.000 -0.000 -3.124) 3.124 27.793 ( -0.000 0.000 -3.124) 3.124 28.947 ( 0.000 0.000 5.383) 5.383 28.947 ( 0.000 0.000 5.383) 5.383 28.996 ( -0.000 -0.000 0.399) 0.399 28.996 ( -0.000 0.000 0.399) 0.399 29.412 ( 0.000 0.000 13.199) 13.199 29.641 ( 0.000 0.000 -10.008) 10.008 29.723 ( 0.000 0.000 2.036) 2.036 29.723 ( -0.000 0.000 2.036) 2.036 29.772 ( -0.000 -0.000 -2.685) 2.685 29.772 ( 0.000 0.000 -2.685) 2.685 30.403 ( -0.000 0.000 7.364) 7.364 30.629 ( -0.000 0.000 -15.079) 15.079 ======================= Grid point 130 (26/32) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -7.948 -4.715 8.462) 12.530 0.948 ( -2.350 -1.487 4.340) 5.154 0.971 ( -3.539 -1.428 -0.756) 3.890 0.995 ( -1.919 -1.880 1.214) 2.947 1.162 ( -4.447 -2.678 3.123) 6.059 1.186 ( -5.630 -2.890 1.374) 6.476 1.238 ( -4.249 1.653 4.895) 6.689 1.279 ( -1.164 -5.161 3.087) 6.125 1.346 ( -3.915 -2.666 -1.437) 4.950 1.367 ( -4.595 -1.865 -5.248) 7.221 1.433 ( -1.930 -1.280 -0.486) 2.366 1.482 ( 0.836 -0.074 -5.121) 5.189 1.506 ( 2.578 1.959 3.251) 4.588 1.569 ( 3.605 2.687 -2.117) 4.969 1.747 ( 3.465 2.243 2.968) 5.084 1.789 ( 5.494 3.737 1.567) 6.827 1.807 ( 2.008 -0.824 -0.738) 2.293 1.848 ( 2.323 2.972 -3.052) 4.853 1.891 ( 5.961 2.653 3.762) 7.531 1.945 ( 3.764 2.336 1.037) 4.550 2.163 ( -0.299 -0.226 4.219) 4.236 2.179 ( 1.503 0.756 7.237) 7.430 2.381 ( -1.630 -0.876 9.354) 9.535 2.516 ( -7.170 -4.057 -1.554) 8.384 2.572 ( -3.769 -2.151 9.438) 10.388 2.690 ( -4.369 -2.757 8.908) 10.298 2.757 ( -0.577 -0.128 6.291) 6.319 2.792 ( -6.901 -2.482 -4.620) 8.668 2.831 ( -2.450 -3.405 -1.990) 4.643 2.904 ( -4.372 -3.440 -9.632) 11.124 2.942 ( -4.686 1.863 -3.922) 6.388 2.962 ( -6.779 -3.333 -1.515) 7.705 2.995 ( -4.759 -4.775 -1.808) 6.980 3.048 ( 0.249 -3.490 -7.141) 7.952 3.115 ( 3.496 2.642 -0.475) 4.408 3.133 ( 1.691 1.641 -3.306) 4.060 3.392 ( 0.848 1.796 3.703) 4.202 3.455 ( 1.477 0.958 -1.098) 2.075 3.541 ( 7.674 3.587 4.075) 9.400 3.584 ( 6.809 3.848 -0.225) 7.824 3.685 ( 8.744 5.131 1.349) 10.227 3.720 ( 10.991 6.324 -0.578) 12.694 4.035 ( -0.136 0.523 3.468) 3.509 4.062 ( 3.622 1.323 3.038) 4.909 4.142 ( -0.005 2.664 -5.223) 5.863 4.160 ( 0.450 -2.173 -1.981) 2.975 4.218 ( 1.954 1.321 -0.433) 2.399 4.273 ( -1.485 -0.499 -3.560) 3.889 4.290 ( 1.527 0.215 4.481) 4.739 4.356 ( 0.262 0.465 -1.978) 2.048 4.412 ( 6.490 2.048 0.757) 6.847 4.424 ( 2.491 2.600 -0.868) 3.704 4.587 ( -1.174 -0.145 10.047) 10.116 4.641 ( 3.233 1.745 7.090) 7.985 4.819 ( -1.858 -2.773 -9.348) 9.926 4.851 ( -0.656 1.930 -10.494) 10.690 4.921 ( 3.701 1.476 4.748) 6.198 5.114 ( 0.132 0.098 -12.623) 12.624 5.649 ( -8.339 -5.139 3.785) 10.501 5.665 ( -5.125 -2.647 1.860) 6.061 5.773 ( -0.454 -0.167 3.670) 3.702 5.806 ( 0.237 -0.031 3.257) 3.266 5.832 ( -0.961 -0.468 -1.951) 2.225 5.838 ( -0.607 -0.241 0.701) 0.958 5.926 ( -5.501 -3.363 10.106) 11.988 6.075 ( 1.306 0.554 1.435) 2.018 6.232 ( -8.981 -4.998 0.691) 10.301 6.331 ( -4.834 -2.647 -4.457) 7.088 6.626 ( 1.016 -0.347 5.933) 6.029 6.701 ( 1.094 2.962 4.820) 5.762 6.759 ( 3.010 -0.007 -3.078) 4.305 6.871 ( 5.708 3.550 -8.469) 10.813 10.931 ( -0.787 -0.358 3.398) 3.506 10.964 ( 1.527 0.599 2.586) 3.062 10.991 ( 0.086 0.349 -2.138) 2.168 11.013 ( 1.464 0.740 -1.901) 2.511 11.519 ( -0.554 -0.337 13.899) 13.914 11.748 ( -2.077 -1.237 -7.356) 7.743 11.911 ( -6.177 -3.481 -0.011) 7.091 11.929 ( -5.149 -2.902 -0.220) 5.915 12.021 ( 0.751 0.256 2.192) 2.331 12.068 ( 0.774 0.524 -2.481) 2.651 12.190 ( 5.382 3.076 0.699) 6.239 12.240 ( 4.374 2.548 -3.999) 6.451 15.186 ( -1.397 -0.959 1.734) 2.425 15.208 ( 0.204 0.498 2.345) 2.406 15.218 ( -2.316 -1.684 -1.108) 3.070 15.259 ( 0.511 0.477 -2.393) 2.493 15.433 ( -2.660 -1.877 0.801) 3.353 15.461 ( -2.805 -1.142 -1.957) 3.606 15.486 ( 0.876 0.168 1.975) 2.167 15.534 ( 0.935 0.920 -2.598) 2.911 15.541 ( 1.511 0.667 1.390) 2.159 15.574 ( 1.809 1.010 -1.771) 2.726 15.930 ( -3.782 -2.187 3.784) 5.780 15.991 ( -3.109 -1.798 -2.423) 4.332 16.316 ( -0.406 -0.272 3.261) 3.297 16.345 ( 0.916 0.711 1.445) 1.852 16.382 ( 0.661 0.878 -3.028) 3.221 16.388 ( 1.485 0.047 -2.835) 3.200 16.440 ( 2.510 1.783 0.551) 3.128 16.458 ( 3.451 1.832 -1.225) 4.094 26.569 ( 0.652 0.377 1.169) 1.390 26.592 ( 0.491 0.284 -1.095) 1.233 26.719 ( -0.521 -0.385 0.152) 0.666 26.721 ( -0.509 -0.195 -0.020) 0.545 26.732 ( 0.556 0.134 0.031) 0.572 26.732 ( 0.380 0.391 0.003) 0.546 27.727 ( 0.038 0.042 1.421) 1.422 27.743 ( -0.066 0.021 0.064) 0.094 27.753 ( 0.048 0.052 1.277) 1.279 27.774 ( 0.775 0.233 -0.447) 0.925 27.800 ( 0.982 0.640 -3.286) 3.488 27.823 ( 2.248 1.338 -4.515) 5.218 28.951 ( 0.312 0.158 4.690) 4.703 28.961 ( 1.163 0.692 5.192) 5.366 28.986 ( -0.715 -0.410 0.959) 1.265 29.010 ( 1.216 0.700 0.468) 1.479 29.398 ( -1.066 -0.613 14.135) 14.189 29.625 ( -2.512 -1.448 -5.990) 6.655 29.697 ( -2.241 -1.274 0.885) 2.725 29.741 ( -0.954 -0.765 -4.961) 5.110 29.754 ( 2.108 1.424 1.516) 2.962 29.792 ( 1.561 0.885 -1.474) 2.322 30.447 ( 3.240 1.869 3.847) 5.366 30.629 ( -0.051 -0.028 -13.773) 13.774 ======================= Grid point 131 (27/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -6.506 -6.032 5.924) 10.668 0.785 ( -9.197 -8.055 -3.920) 12.839 0.863 ( -10.415 -0.488 3.258) 10.924 0.938 ( -3.550 -1.929 -1.341) 4.257 1.007 ( -3.744 -2.842 1.050) 4.816 1.064 ( -2.844 -0.590 -2.341) 3.730 1.214 ( -2.850 -0.581 3.132) 4.275 1.244 ( 1.257 -1.806 3.001) 3.721 1.273 ( -2.365 -0.694 1.149) 2.719 1.360 ( 2.988 -0.805 -2.942) 4.270 1.421 ( 0.160 1.466 3.373) 3.681 1.508 ( 1.158 0.937 -4.777) 5.004 1.572 ( 2.859 1.718 3.625) 4.926 1.621 ( 1.012 1.000 -0.575) 1.534 1.817 ( 1.770 0.324 2.911) 3.422 1.851 ( 2.416 1.686 0.401) 2.973 1.885 ( 0.197 2.118 3.301) 3.927 1.930 ( 5.926 1.328 1.403) 6.233 1.945 ( -2.775 -0.747 2.144) 3.586 1.997 ( 4.431 3.460 -1.644) 5.857 2.156 ( -1.225 -2.774 4.598) 5.507 2.198 ( 1.145 -1.100 3.102) 3.485 2.312 ( -5.334 -1.807 3.576) 6.671 2.417 ( -3.390 -0.199 -4.579) 5.701 2.526 ( -1.773 0.322 8.110) 8.308 2.619 ( 2.438 -1.022 9.465) 9.828 2.632 ( -7.410 -1.533 0.276) 7.572 2.720 ( -2.926 -4.335 -0.494) 5.254 2.777 ( -0.881 -0.702 6.950) 7.041 2.793 ( -4.016 -1.334 -7.927) 8.986 2.851 ( -2.395 -0.736 -5.368) 5.924 2.871 ( -2.413 -2.057 0.125) 3.174 2.931 ( -1.202 0.641 -6.589) 6.728 3.003 ( -1.564 -3.719 -8.692) 9.583 3.192 ( 2.929 1.386 -0.941) 3.374 3.208 ( 3.307 1.674 -1.831) 4.134 3.450 ( 1.899 3.161 3.020) 4.766 3.501 ( 1.945 2.893 -1.294) 3.718 3.700 ( 7.478 2.082 4.533) 8.989 3.729 ( 5.714 2.583 1.915) 6.556 3.833 ( 3.783 0.586 4.518) 5.922 3.895 ( 2.777 2.147 0.630) 3.566 3.994 ( -3.105 -0.509 3.903) 5.013 4.072 ( -3.611 0.840 -0.989) 3.837 4.156 ( 3.229 2.816 4.396) 6.138 4.245 ( 5.136 2.147 -0.615) 5.600 4.287 ( 1.454 2.035 -1.931) 3.159 4.327 ( 6.770 -0.947 2.320) 7.219 4.345 ( 3.043 4.663 -6.896) 8.863 4.372 ( 4.694 -2.812 -1.621) 5.706 4.451 ( 0.317 0.153 6.442) 6.451 4.531 ( 2.949 2.625 -1.068) 4.090 4.592 ( 0.744 2.543 4.757) 5.446 4.706 ( -2.813 2.645 -0.094) 3.862 4.747 ( 1.212 -4.269 -1.463) 4.672 4.855 ( -1.075 2.123 -5.675) 6.154 4.984 ( 2.028 0.401 1.485) 2.545 5.079 ( -3.936 -2.293 -6.583) 8.005 5.441 ( -7.634 -4.676 3.135) 9.486 5.486 ( -8.616 -5.286 -1.035) 10.161 5.762 ( -4.505 -1.508 4.625) 6.630 5.768 ( -0.566 0.136 3.192) 3.245 5.810 ( -0.483 -0.900 1.593) 1.893 5.827 ( -0.226 -0.413 -0.051) 0.474 5.867 ( 0.831 -0.214 3.462) 3.567 6.010 ( -4.194 -3.792 -7.690) 9.545 6.215 ( 4.866 3.760 8.129) 10.193 6.318 ( 2.460 2.598 -2.765) 4.522 6.587 ( -3.812 -3.219 6.495) 8.190 6.696 ( -2.224 -0.258 -3.223) 3.925 6.818 ( 2.503 0.526 2.975) 3.923 6.942 ( 0.976 0.817 -8.433) 8.529 10.915 ( -0.680 -0.212 3.394) 3.468 10.965 ( -0.367 -0.515 -1.344) 1.486 11.033 ( 2.086 1.689 0.790) 2.798 11.045 ( 1.334 0.492 -0.403) 1.478 11.508 ( -0.047 -0.230 9.270) 9.273 11.682 ( -3.494 -2.276 -7.624) 8.690 11.804 ( -3.176 -1.549 2.174) 4.149 11.833 ( -3.235 -1.522 -0.325) 3.590 12.040 ( 0.956 0.227 2.443) 2.633 12.087 ( 0.689 0.452 -2.242) 2.388 12.288 ( 3.285 1.896 0.640) 3.847 12.316 ( 2.195 1.292 -2.154) 3.336 15.149 ( -1.402 -1.083 1.432) 2.278 15.166 ( -1.608 -1.164 0.003) 1.985 15.227 ( 0.992 1.063 3.293) 3.600 15.281 ( 1.090 1.341 -1.748) 2.458 15.367 ( -2.573 -2.238 0.144) 3.413 15.406 ( -2.173 -1.497 -3.886) 4.697 15.510 ( 1.281 0.888 2.393) 2.855 15.559 ( 0.502 0.904 -0.515) 1.155 15.567 ( 0.972 0.126 -0.153) 0.992 15.600 ( 0.680 0.397 -1.578) 1.763 15.849 ( -2.721 -1.603 3.420) 4.655 15.913 ( -3.413 -1.991 -2.969) 4.942 16.316 ( 0.199 0.118 4.664) 4.670 16.364 ( 0.475 0.642 1.397) 1.609 16.406 ( 0.856 1.119 -3.908) 4.154 16.414 ( 1.483 -0.325 -3.338) 3.667 16.499 ( 2.109 1.690 0.401) 2.732 16.519 ( 1.915 0.841 -1.635) 2.655 26.588 ( 0.894 0.517 0.984) 1.427 26.605 ( 0.602 0.349 -0.763) 1.033 26.704 ( -0.655 -0.457 0.248) 0.836 26.707 ( -0.724 -0.343 -0.076) 0.805 26.742 ( 0.321 0.260 0.137) 0.435 26.743 ( 0.463 0.192 0.027) 0.502 27.727 ( -0.122 0.080 1.280) 1.288 27.747 ( 0.159 0.466 0.176) 0.523 27.757 ( 0.334 -0.076 1.695) 1.729 27.776 ( -0.042 -0.448 -0.736) 0.863 27.837 ( 1.883 1.002 -3.772) 4.333 27.868 ( 1.236 0.977 -5.969) 6.173 28.958 ( 0.331 0.002 3.271) 3.288 28.964 ( -0.685 -0.231 2.079) 2.201 29.001 ( 1.676 0.990 4.600) 4.995 29.047 ( 1.906 1.098 0.550) 2.267 29.374 ( -0.864 -0.474 16.299) 16.329 29.531 ( -4.587 -2.691 3.506) 6.370 29.639 ( -2.498 -1.400 -1.524) 3.244 29.745 ( 0.910 0.370 -14.054) 14.088 29.809 ( 2.086 1.397 1.899) 3.148 29.828 ( 1.427 0.757 0.432) 1.672 30.517 ( 2.598 1.484 -0.736) 3.081 30.624 ( -0.434 -0.235 -10.943) 10.954 ======================= Grid point 132 (28/32) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.000 -0.000 -2.667) 2.667 0.604 ( 0.000 0.000 -3.309) 3.309 0.751 ( 0.000 0.000 6.335) 6.335 0.879 ( 0.000 0.000 -6.365) 6.365 0.990 ( 0.000 0.000 3.215) 3.215 1.042 ( -0.000 0.000 -1.496) 1.496 1.186 ( 0.000 0.000 2.795) 2.795 1.222 ( 0.000 0.000 -1.357) 1.357 1.274 ( 0.000 0.000 6.337) 6.337 1.389 ( 0.000 0.000 -4.618) 4.618 1.433 ( 0.000 0.000 4.464) 4.464 1.525 ( 0.000 0.000 -4.766) 4.766 1.619 ( -0.000 0.000 1.628) 1.628 1.627 ( 0.000 0.000 1.144) 1.144 1.833 ( 0.000 -0.000 3.277) 3.277 1.850 ( 0.000 0.000 3.644) 3.644 1.879 ( -0.000 0.000 5.116) 5.116 1.926 ( 0.000 0.000 1.227) 1.227 2.049 ( 0.000 -0.000 -0.316) 0.316 2.058 ( 0.000 0.000 0.112) 0.112 2.144 ( 0.000 0.000 3.610) 3.610 2.153 ( -0.000 -0.000 0.518) 0.518 2.232 ( 0.000 -0.000 4.223) 4.223 2.372 ( 0.000 0.000 -6.677) 6.677 2.523 ( 0.000 0.000 8.724) 8.724 2.557 ( 0.000 0.000 2.882) 2.882 2.653 ( 0.000 0.000 -6.563) 6.563 2.670 ( 0.000 0.000 -2.945) 2.945 2.732 ( 0.000 0.000 5.733) 5.733 2.779 ( 0.000 -0.000 2.166) 2.166 2.831 ( -0.000 0.000 6.291) 6.291 2.879 ( 0.000 -0.000 -4.193) 4.193 2.913 ( 0.000 0.000 -12.174) 12.174 2.958 ( 0.000 0.000 -4.609) 4.609 3.229 ( -0.000 -0.000 -1.005) 1.005 3.239 ( 0.000 0.000 -1.346) 1.346 3.489 ( 0.000 0.000 3.190) 3.190 3.542 ( 0.000 0.000 -1.651) 1.651 3.795 ( 0.000 -0.000 2.656) 2.656 3.801 ( 0.000 0.000 1.883) 1.883 3.835 ( -0.000 0.000 6.207) 6.207 3.889 ( -0.000 -0.000 3.678) 3.678 3.976 ( 0.000 0.000 3.053) 3.053 4.044 ( 0.000 0.000 -0.504) 0.504 4.210 ( 0.000 0.000 6.175) 6.175 4.303 ( 0.000 -0.000 0.099) 0.099 4.304 ( -0.000 0.000 3.190) 3.190 4.347 ( 0.000 0.000 0.007) 0.007 4.428 ( -0.000 -0.000 -9.624) 9.624 4.439 ( 0.000 0.000 -3.384) 3.384 4.498 ( -0.000 0.000 3.233) 3.233 4.596 ( -0.000 -0.000 1.048) 1.048 4.597 ( 0.000 0.000 1.234) 1.234 4.618 ( 0.000 0.000 -6.398) 6.398 4.756 ( 0.000 0.000 7.039) 7.039 4.864 ( -0.000 -0.000 -1.343) 1.343 4.985 ( -0.000 -0.000 0.668) 0.668 5.012 ( 0.000 0.000 0.001) 0.001 5.357 ( -0.000 0.000 -1.661) 1.661 5.378 ( 0.000 -0.000 -2.930) 2.930 5.710 ( 0.000 -0.000 4.957) 4.957 5.768 ( 0.000 0.000 0.016) 0.016 5.780 ( 0.000 0.000 4.546) 4.546 5.832 ( 0.000 0.000 -0.247) 0.247 5.885 ( 0.000 0.000 0.753) 0.753 5.950 ( 0.000 0.000 -6.128) 6.128 6.320 ( 0.000 0.000 5.911) 5.911 6.376 ( 0.000 0.000 -0.467) 0.467 6.502 ( -0.000 0.000 7.793) 7.793 6.653 ( 0.000 0.000 -6.780) 6.780 6.844 ( 0.000 0.000 3.234) 3.234 6.950 ( 0.000 -0.000 -7.061) 7.061 10.908 ( 0.000 0.000 3.279) 3.279 10.958 ( 0.000 -0.000 -1.857) 1.857 11.060 ( 0.000 -0.000 0.854) 0.854 11.061 ( -0.000 0.000 1.019) 1.019 11.513 ( 0.000 0.000 5.228) 5.228 11.627 ( 0.000 -0.000 -5.836) 5.836 11.773 ( 0.000 0.000 2.417) 2.417 11.798 ( 0.000 0.000 0.069) 0.069 12.050 ( 0.000 0.000 2.496) 2.496 12.096 ( 0.000 0.000 -2.000) 2.000 12.332 ( 0.000 0.000 -0.505) 0.505 12.334 ( 0.000 0.000 -0.554) 0.554 15.131 ( 0.000 0.000 1.439) 1.439 15.146 ( 0.000 0.000 0.181) 0.181 15.249 ( 0.000 -0.000 4.824) 4.824 15.309 ( -0.000 -0.000 0.472) 0.472 15.322 ( 0.000 0.000 -1.701) 1.701 15.372 ( 0.000 0.000 -6.250) 6.250 15.533 ( 0.000 0.000 2.093) 2.093 15.565 ( 0.000 0.000 2.277) 2.277 15.571 ( 0.000 0.000 -1.191) 1.191 15.609 ( 0.000 0.000 -1.632) 1.632 15.823 ( 0.000 -0.000 1.641) 1.641 15.866 ( 0.000 0.000 -2.500) 2.500 16.319 ( 0.000 0.000 5.192) 5.192 16.371 ( 0.000 0.000 1.431) 1.431 16.422 ( 0.000 -0.000 -4.309) 4.309 16.424 ( 0.000 0.000 -3.532) 3.532 16.530 ( 0.000 -0.000 -0.202) 0.202 16.535 ( 0.000 0.000 -1.125) 1.125 26.600 ( 0.000 0.000 0.776) 0.776 26.613 ( 0.000 0.000 -0.440) 0.440 26.695 ( 0.000 0.000 0.098) 0.098 26.696 ( -0.000 0.000 0.046) 0.046 26.746 ( 0.000 -0.000 0.243) 0.243 26.748 ( 0.000 0.000 0.008) 0.008 27.726 ( 0.000 0.000 1.208) 1.208 27.755 ( 0.000 0.000 -0.607) 0.607 27.756 ( 0.000 -0.000 1.951) 1.951 27.772 ( 0.000 0.000 0.171) 0.171 27.864 ( 0.000 0.000 -5.215) 5.215 27.879 ( 0.000 0.000 -5.487) 5.487 28.956 ( 0.000 0.000 2.351) 2.351 28.961 ( -0.000 0.000 2.503) 2.503 29.024 ( 0.000 0.000 4.552) 4.552 29.074 ( 0.000 0.000 0.383) 0.383 29.364 ( 0.000 0.000 17.556) 17.556 29.471 ( 0.000 0.000 6.412) 6.412 29.607 ( 0.000 0.000 -2.888) 2.888 29.757 ( 0.000 0.000 -16.514) 16.514 29.836 ( 0.000 -0.000 1.415) 1.415 29.844 ( 0.000 0.000 1.488) 1.488 30.549 ( 0.000 0.000 -2.556) 2.556 30.616 ( 0.000 0.000 -9.239) 9.239 ======================= Grid point 137 (29/32) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -5.175 -5.723 7.311) 10.629 0.836 ( -6.544 -9.077 -0.964) 11.232 0.905 ( 0.139 -5.489 4.383) 7.026 0.971 ( -2.795 -2.910 -1.884) 4.453 1.065 ( -2.730 -7.359 -2.205) 8.153 1.068 ( -2.479 -6.543 -1.755) 7.213 1.182 ( -1.128 -0.021 5.272) 5.391 1.251 ( -1.324 -2.624 -1.392) 3.252 1.304 ( -0.205 -0.501 3.969) 4.006 1.337 ( -4.853 -3.893 -0.196) 6.225 1.442 ( 1.575 2.141 -1.091) 2.873 1.467 ( 2.421 2.995 -1.424) 4.106 1.574 ( 2.213 3.707 2.771) 5.130 1.631 ( 2.412 3.097 -1.507) 4.204 1.813 ( -0.366 1.620 2.559) 3.051 1.827 ( 2.899 1.685 0.850) 3.459 1.862 ( 0.714 3.626 0.726) 3.766 1.895 ( 3.147 3.357 -1.869) 4.967 1.943 ( -0.184 0.432 4.004) 4.031 1.977 ( 0.865 0.715 2.419) 2.666 2.173 ( -0.738 1.169 4.217) 4.438 2.183 ( -1.502 -1.066 2.688) 3.258 2.351 ( -0.319 -2.004 2.349) 3.104 2.414 ( -2.036 -5.091 -1.651) 5.726 2.539 ( -0.060 -1.722 8.457) 8.631 2.624 ( -2.734 -2.323 8.047) 8.811 2.673 ( -0.963 -6.233 4.899) 7.986 2.750 ( 0.134 -1.131 4.017) 4.175 2.770 ( -6.225 -2.568 -0.946) 6.800 2.827 ( -0.670 -3.106 -8.697) 9.259 2.839 ( -2.025 -6.389 -0.924) 6.766 2.893 ( -2.865 -5.177 -4.774) 7.603 2.950 ( -1.175 -2.748 -5.644) 6.386 3.012 ( -2.908 0.106 -9.642) 10.072 3.183 ( 2.043 4.010 -0.607) 4.541 3.204 ( 2.597 4.792 -2.124) 5.850 3.427 ( 3.491 2.519 3.584) 5.602 3.480 ( 2.725 2.198 -1.364) 3.757 3.672 ( 1.343 7.183 3.732) 8.205 3.681 ( 4.093 6.240 3.696) 8.327 3.832 ( 1.594 6.525 3.359) 7.510 3.855 ( 4.887 5.647 0.936) 7.526 4.058 ( 1.193 -1.801 0.550) 2.229 4.081 ( 1.067 2.202 4.001) 4.690 4.109 ( 1.311 -1.275 1.856) 2.606 4.218 ( 1.828 3.222 1.753) 4.098 4.238 ( -0.765 3.933 -5.673) 6.945 4.289 ( 2.378 1.181 -3.819) 4.651 4.347 ( 1.190 2.212 -0.752) 2.621 4.352 ( -1.350 3.721 -0.045) 3.958 4.463 ( 1.409 4.068 4.249) 6.048 4.513 ( 2.637 4.056 -1.002) 4.940 4.601 ( 2.728 0.358 7.540) 8.026 4.657 ( 0.755 -0.117 2.016) 2.156 4.790 ( -3.959 -0.789 -4.126) 5.772 4.858 ( 4.232 -0.538 -8.733) 9.720 4.955 ( -0.959 1.095 3.076) 3.403 5.093 ( -1.705 -3.124 -9.163) 9.830 5.490 ( -5.530 -9.186 4.835) 11.762 5.546 ( -5.241 -8.777 -0.460) 10.233 5.757 ( -1.404 -3.140 4.811) 5.914 5.791 ( -0.901 -2.729 2.479) 3.795 5.827 ( 0.536 1.231 1.731) 2.190 5.844 ( 1.371 0.238 0.816) 1.613 5.857 ( -2.367 -0.265 4.046) 4.695 6.022 ( -4.949 -6.481 -8.168) 11.542 6.191 ( 2.891 3.578 8.890) 10.009 6.300 ( 1.320 0.671 -2.655) 3.040 6.631 ( -1.684 -0.316 4.495) 4.810 6.721 ( 1.871 -2.770 -2.465) 4.153 6.779 ( -0.911 3.093 4.505) 5.540 6.931 ( 1.185 1.548 -9.254) 9.457 10.915 ( -0.438 -1.012 3.683) 3.845 10.980 ( -0.612 -0.095 -2.840) 2.906 11.008 ( 1.941 2.317 2.379) 3.847 11.042 ( 0.942 1.856 -0.999) 2.309 11.504 ( -0.754 -1.062 10.497) 10.578 11.692 ( -2.881 -4.650 -7.615) 9.376 11.827 ( -1.905 -3.689 2.352) 4.772 11.864 ( -1.489 -3.102 -1.088) 3.608 12.034 ( 0.246 0.994 2.572) 2.769 12.084 ( 0.659 1.035 -2.432) 2.724 12.266 ( 2.234 3.898 0.753) 4.555 12.301 ( 1.729 2.935 -2.633) 4.305 15.164 ( -1.090 -1.081 1.159) 1.924 15.174 ( -1.216 -2.157 0.471) 2.520 15.220 ( 0.597 0.511 2.630) 2.744 15.272 ( 1.066 0.797 -2.170) 2.546 15.385 ( -2.158 -2.547 0.465) 3.371 15.420 ( -1.440 -2.440 -3.154) 4.239 15.503 ( 0.764 1.221 2.227) 2.653 15.550 ( 1.054 0.927 -0.960) 1.700 15.563 ( 0.336 1.084 0.103) 1.140 15.596 ( 0.538 0.964 -1.713) 2.038 15.866 ( -2.142 -3.668 3.799) 5.699 15.933 ( -2.194 -3.774 -2.971) 5.280 16.313 ( 0.045 0.078 4.505) 4.506 16.366 ( 1.053 1.068 0.879) 1.738 16.395 ( 0.629 0.909 -1.746) 2.067 16.414 ( 0.287 1.899 -5.224) 5.566 16.479 ( 1.681 2.096 1.146) 2.921 16.508 ( 1.267 2.512 -1.878) 3.382 26.583 ( 0.551 0.954 1.041) 1.515 26.602 ( 0.389 0.671 -0.860) 1.159 26.708 ( -0.449 -0.685 0.297) 0.871 26.713 ( -0.308 -0.627 -0.189) 0.724 26.737 ( 0.224 0.357 0.217) 0.474 26.740 ( 0.206 0.393 -0.032) 0.445 27.730 ( 0.286 0.179 1.537) 1.573 27.746 ( 0.272 0.193 0.530) 0.627 27.752 ( -0.107 0.062 1.516) 1.521 27.799 ( -0.890 2.075 -1.416) 2.665 27.804 ( 1.665 -0.107 -3.194) 3.604 27.860 ( 1.119 1.648 -5.908) 6.235 28.962 ( 0.362 0.882 3.856) 3.973 28.977 ( 0.100 -0.309 1.890) 1.918 28.983 ( 0.727 1.490 4.596) 4.886 29.030 ( 0.765 1.326 0.431) 1.591 29.380 ( -0.597 -1.062 15.702) 15.749 29.558 ( -2.902 -4.976 1.776) 6.028 29.651 ( -1.680 -2.982 -1.060) 3.583 29.743 ( 0.378 0.956 -12.786) 12.828 29.795 ( 1.603 2.450 2.373) 3.769 29.821 ( 0.998 1.812 0.032) 2.069 30.501 ( 1.782 3.106 0.205) 3.587 30.625 ( -0.243 -0.439 -11.639) 11.649 ======================= Grid point 138 (30/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -4.436 -3.728 5.453) 7.957 0.670 ( -5.012 0.495 -2.113) 5.462 0.837 ( -4.761 -3.453 -1.612) 6.098 0.875 ( -1.615 -4.849 -4.902) 7.081 0.980 ( -0.975 1.221 1.988) 2.528 1.033 ( 0.608 -2.131 -2.642) 3.448 1.172 ( 0.446 -0.472 4.450) 4.497 1.214 ( -2.054 -2.246 -0.465) 3.079 1.257 ( 0.691 -1.893 3.236) 3.812 1.302 ( 2.827 -4.325 0.202) 5.171 1.487 ( -0.432 4.524 1.167) 4.692 1.539 ( 1.170 2.155 -3.663) 4.408 1.642 ( 0.450 4.805 3.421) 5.916 1.681 ( -1.194 4.734 0.461) 4.904 1.814 ( 0.434 -0.357 3.992) 4.031 1.857 ( 0.004 -0.910 1.154) 1.470 1.870 ( 0.138 -3.668 3.165) 4.847 1.896 ( -1.250 -3.907 2.460) 4.784 1.987 ( 5.842 2.772 2.243) 6.845 2.057 ( 5.100 1.650 -2.003) 5.722 2.101 ( -3.607 -2.011 3.815) 5.622 2.148 ( -2.142 -2.963 1.623) 4.000 2.298 ( -3.235 0.871 -0.038) 3.350 2.388 ( -0.185 -2.081 -5.766) 6.132 2.538 ( 0.590 0.561 6.710) 6.759 2.581 ( -0.203 -2.742 3.197) 4.217 2.620 ( -2.276 0.215 6.174) 6.584 2.661 ( -3.301 -0.480 -0.638) 3.396 2.743 ( 1.229 -3.159 1.933) 3.902 2.767 ( 1.273 -6.442 4.653) 8.048 2.813 ( -2.411 1.935 -2.716) 4.115 2.845 ( 2.956 1.351 -9.817) 10.341 2.923 ( -0.082 -2.466 -5.712) 6.222 2.964 ( -2.480 -0.040 -8.821) 9.163 3.246 ( 0.639 3.399 -0.071) 3.460 3.262 ( -0.057 2.820 -1.308) 3.109 3.507 ( 1.268 2.412 4.662) 5.400 3.565 ( 1.605 3.419 -0.610) 3.826 3.741 ( 2.365 1.526 4.608) 5.400 3.769 ( 1.982 2.438 1.819) 3.631 3.857 ( -1.231 0.507 6.586) 6.720 3.910 ( -0.172 0.177 1.844) 1.860 4.033 ( -3.171 2.905 4.697) 6.368 4.108 ( -1.027 0.734 -0.543) 1.374 4.201 ( 2.165 3.258 2.495) 4.640 4.243 ( 1.239 -0.761 3.131) 3.452 4.313 ( 0.904 1.595 -3.217) 3.703 4.345 ( 8.865 1.938 0.057) 9.074 4.362 ( 0.207 2.912 0.102) 2.921 4.406 ( 1.368 0.346 -6.576) 6.725 4.489 ( -0.702 1.024 1.901) 2.271 4.574 ( 0.667 0.785 -2.943) 3.118 4.624 ( 0.410 0.774 2.189) 2.358 4.674 ( -2.492 -1.569 -3.330) 4.445 4.762 ( 1.263 1.657 6.553) 6.876 4.878 ( -2.353 0.060 -1.423) 2.751 4.948 ( 3.861 -3.488 0.158) 5.206 4.987 ( -3.794 -6.111 -2.170) 7.514 5.364 ( -1.845 -2.358 1.144) 3.205 5.392 ( -3.584 -3.732 -1.540) 5.399 5.697 ( -0.628 -2.686 2.978) 4.059 5.770 ( -0.498 -2.104 -2.110) 3.021 5.807 ( -2.069 0.241 4.151) 4.645 5.843 ( -0.988 1.771 0.499) 2.088 5.876 ( 1.435 0.577 1.124) 1.913 5.926 ( -0.174 -2.632 -3.802) 4.628 6.313 ( 4.002 5.645 6.508) 9.499 6.376 ( 2.822 3.266 -0.582) 4.355 6.555 ( -5.090 -0.537 4.793) 7.012 6.667 ( -2.746 -3.251 -6.274) 7.581 6.813 ( 2.078 -0.554 5.226) 5.651 6.944 ( 0.306 -0.406 -7.948) 7.964 10.902 ( -0.041 -0.746 3.886) 3.957 10.972 ( -0.588 0.665 -3.135) 3.258 11.055 ( 0.931 1.294 2.074) 2.616 11.071 ( 0.313 1.333 0.672) 1.525 11.489 ( 0.819 -1.149 4.657) 4.866 11.592 ( -1.242 -5.955 -5.364) 8.110 11.793 ( -0.931 0.532 2.688) 2.894 11.823 ( -1.498 -0.215 -0.300) 1.543 12.048 ( 0.354 0.577 2.989) 3.064 12.102 ( 0.092 0.933 -2.319) 2.501 12.324 ( 1.336 1.541 0.014) 2.039 12.337 ( 0.335 0.692 -1.241) 1.460 15.139 ( -0.852 0.126 1.161) 1.446 15.148 ( -0.340 -0.457 0.511) 0.765 15.236 ( 0.864 -0.557 4.318) 4.438 15.307 ( 1.727 1.211 -1.567) 2.628 15.331 ( -1.911 -0.923 -0.365) 2.153 15.371 ( -1.279 -1.824 -4.880) 5.364 15.532 ( 0.878 1.248 2.064) 2.567 15.566 ( 0.088 -0.056 1.545) 1.549 15.571 ( -0.156 0.086 -0.615) 0.640 15.610 ( 0.280 0.555 -1.707) 1.816 15.818 ( -0.304 -1.177 1.849) 2.212 15.864 ( -1.535 -2.811 -2.647) 4.155 16.317 ( 0.168 0.100 5.352) 5.355 16.386 ( -0.308 1.268 1.038) 1.667 16.412 ( 0.664 0.014 -1.561) 1.696 16.434 ( 0.107 1.405 -6.132) 6.292 16.520 ( 1.262 0.632 0.211) 1.427 16.535 ( 0.231 0.502 -1.446) 1.548 26.601 ( 0.406 0.795 0.753) 1.168 26.613 ( 0.186 0.340 -0.414) 0.566 26.696 ( -0.247 -0.285 0.254) 0.455 26.700 ( -0.454 -0.353 -0.188) 0.605 26.743 ( 0.230 -0.067 0.245) 0.342 26.745 ( 0.169 0.016 0.078) 0.187 27.735 ( -0.438 0.696 1.792) 1.972 27.749 ( 0.380 -0.200 1.750) 1.801 27.757 ( 0.355 0.039 1.461) 1.504 27.792 ( -1.426 1.989 -3.018) 3.886 27.842 ( 2.259 -0.199 -4.069) 4.659 27.875 ( -0.011 -0.738 -5.880) 5.926 28.967 ( -0.643 1.101 3.247) 3.488 28.982 ( -0.605 1.731 2.564) 3.152 29.012 ( 1.169 0.151 3.751) 3.932 29.056 ( 1.418 -0.352 0.335) 1.499 29.363 ( -0.256 -0.590 17.462) 17.473 29.472 ( -1.725 -2.788 6.399) 7.190 29.602 ( -0.750 -2.004 -3.121) 3.784 29.760 ( 0.242 0.890 -16.935) 16.960 29.837 ( 0.780 1.297 2.026) 2.529 29.847 ( 0.292 0.924 1.459) 1.751 30.550 ( 0.941 1.850 -2.856) 3.531 30.612 ( -0.296 -1.031 -8.841) 8.906 ======================= Grid point 139 (31/32) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 10.344 -0.096 4.202) 11.166 0.684 ( -0.233 5.648 -1.574) 5.868 0.776 ( 2.317 2.725 1.094) 3.740 0.865 ( 4.163 -0.062 -6.581) 7.787 0.997 ( 0.909 0.826 1.673) 2.075 1.033 ( 0.632 -1.226 -1.848) 2.305 1.177 ( 0.471 -0.830 3.058) 3.203 1.200 ( 2.844 0.298 0.455) 2.896 1.274 ( 1.827 -0.586 2.408) 3.079 1.305 ( 3.161 -5.507 0.409) 6.363 1.493 ( -3.687 3.300 0.491) 4.972 1.529 ( -2.792 -0.343 -2.477) 3.748 1.645 ( -4.718 1.951 3.367) 6.115 1.679 ( -3.526 3.443 0.534) 4.957 1.819 ( 1.461 -1.523 3.714) 4.272 1.841 ( -0.203 0.571 1.822) 1.920 1.873 ( 2.436 -0.804 3.368) 4.233 1.887 ( 3.071 -2.029 1.444) 3.954 1.995 ( -3.859 -2.899 1.293) 4.997 2.040 ( -4.527 -2.439 -2.231) 5.605 2.135 ( 6.374 0.775 4.800) 8.017 2.157 ( 3.015 -1.250 4.927) 5.910 2.308 ( 0.572 5.636 -2.601) 6.234 2.352 ( -0.005 -2.132 -5.930) 6.302 2.518 ( -1.257 0.802 6.900) 7.059 2.556 ( 1.194 -0.052 4.679) 4.829 2.674 ( 4.994 0.990 -1.682) 5.362 2.690 ( 1.549 1.656 -1.766) 2.874 2.728 ( -0.461 -1.440 6.988) 7.149 2.747 ( 4.195 -4.000 3.605) 6.826 2.815 ( 2.130 0.876 -4.301) 4.879 2.844 ( -2.849 -1.713 -2.859) 4.385 2.925 ( 0.237 0.113 -8.836) 8.840 2.973 ( 3.440 0.883 -7.955) 8.712 3.249 ( -3.029 1.046 0.114) 3.207 3.265 ( -2.131 1.372 -1.226) 2.816 3.488 ( -4.016 0.634 4.051) 5.739 3.547 ( -4.937 0.836 -1.409) 5.202 3.773 ( -1.851 -3.041 5.219) 6.317 3.789 ( -1.917 -0.631 2.853) 3.494 3.872 ( 1.578 0.223 6.452) 6.646 3.879 ( -0.309 2.100 4.304) 4.799 4.028 ( -1.796 3.936 -0.545) 4.361 4.082 ( -3.168 3.125 -2.243) 4.983 4.162 ( -3.210 -1.380 9.687) 10.298 4.275 ( -1.171 -0.500 -0.855) 1.534 4.318 ( -1.717 -0.237 -1.357) 2.201 4.344 ( -2.065 -4.898 -0.013) 5.316 4.396 ( -2.035 -1.550 -7.688) 8.103 4.418 ( -1.202 -1.604 -2.766) 3.416 4.524 ( 4.027 -1.352 2.999) 5.200 4.566 ( -6.974 0.795 2.521) 7.458 4.608 ( -2.641 3.929 0.975) 4.833 4.629 ( 2.534 -0.531 -3.001) 3.963 4.762 ( 0.688 0.426 4.324) 4.399 4.872 ( -1.941 1.586 -3.469) 4.280 4.937 ( 4.101 -3.153 1.816) 5.483 5.004 ( 5.540 -1.304 -2.903) 6.388 5.364 ( 3.308 0.443 1.228) 3.556 5.400 ( 5.181 0.997 -1.326) 5.440 5.690 ( 2.239 -0.599 3.713) 4.377 5.761 ( 1.269 -0.039 0.128) 1.276 5.820 ( 1.718 0.954 0.859) 2.145 5.839 ( -1.095 1.631 0.419) 2.009 5.880 ( -0.984 -0.484 2.115) 2.382 5.937 ( 3.375 -1.687 -3.855) 5.394 6.305 ( -7.481 -0.300 5.784) 9.461 6.363 ( -4.851 -0.316 -1.081) 4.980 6.566 ( 3.507 3.922 4.983) 7.246 6.663 ( 3.545 0.435 -4.095) 5.434 6.817 ( -0.003 -2.059 4.037) 4.532 6.943 ( 0.050 -0.435 -8.173) 8.185 10.901 ( 0.573 -0.296 3.949) 4.001 10.973 ( -0.129 0.799 -3.447) 3.541 11.054 ( -1.795 -0.122 2.349) 2.958 11.071 ( -1.226 0.389 0.691) 1.460 11.492 ( 0.714 -1.375 4.542) 4.799 11.593 ( 5.954 -1.953 -5.287) 8.198 11.790 ( -0.175 1.158 2.708) 2.950 11.820 ( 0.706 1.272 -0.290) 1.484 12.050 ( -0.467 -0.090 2.876) 2.915 12.102 ( -0.879 0.398 -2.229) 2.429 12.324 ( -1.983 -0.364 0.045) 2.016 12.337 ( -0.804 0.040 -1.285) 1.516 15.141 ( 0.533 0.751 1.275) 1.573 15.151 ( 0.702 0.018 0.407) 0.812 15.230 ( -0.319 -0.803 4.121) 4.210 15.296 ( -1.826 -0.280 -1.572) 2.426 15.342 ( 1.741 0.638 -0.521) 1.926 15.375 ( 2.382 -0.066 -4.521) 5.110 15.530 ( -1.600 -0.054 2.145) 2.676 15.565 ( -0.559 -0.037 0.599) 0.820 15.572 ( 0.428 0.111 0.215) 0.492 15.610 ( -0.642 0.045 -1.707) 1.824 15.818 ( 1.200 -0.334 1.861) 2.239 15.865 ( 3.212 -0.085 -2.641) 4.160 16.317 ( -0.182 -0.092 5.399) 5.403 16.382 ( -1.187 0.886 0.942) 1.756 16.412 ( -0.415 -0.420 -1.848) 1.940 16.438 ( -0.816 0.467 -6.124) 6.196 16.516 ( -1.397 -0.610 0.569) 1.627 16.538 ( -0.474 -0.104 -1.468) 1.546 26.601 ( -0.892 0.047 0.752) 1.168 26.613 ( -0.388 0.010 -0.413) 0.567 26.696 ( 0.395 0.035 0.200) 0.444 26.700 ( 0.511 0.251 -0.127) 0.584 26.743 ( -0.080 -0.217 0.264) 0.351 26.746 ( -0.075 -0.154 0.052) 0.179 27.732 ( -0.481 0.571 1.514) 1.688 27.750 ( -0.277 0.145 1.202) 1.242 27.757 ( -0.017 -0.613 2.102) 2.190 27.796 ( -0.689 2.185 -2.535) 3.417 27.843 ( -1.080 -2.295 -4.313) 5.004 27.871 ( 0.603 -0.165 -5.932) 5.965 28.969 ( -0.501 1.131 3.032) 3.274 28.981 ( -1.308 1.329 2.922) 3.466 29.012 ( -0.733 -0.898 3.582) 3.765 29.056 ( -0.403 -1.408 0.373) 1.512 29.363 ( 0.621 -0.060 17.426) 17.437 29.472 ( 3.309 0.081 6.369) 7.177 29.602 ( 2.085 -0.343 -3.088) 3.742 29.761 ( -0.798 0.206 -17.106) 17.126 29.835 ( -1.613 0.042 2.411) 2.901 29.848 ( -0.925 0.164 1.268) 1.578 30.551 ( -2.066 0.104 -2.894) 3.558 30.612 ( 1.035 -0.252 -8.808) 8.872 ======================= Grid point 144 (32/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.000 -0.000 10.283) 10.283 0.765 ( 0.000 -0.000 -11.299) 11.299 0.775 ( -0.601 -1.201 -0.489) 1.429 0.775 ( 0.601 1.201 -0.489) 1.429 1.013 ( -0.325 -0.650 -2.367) 2.476 1.013 ( 0.325 0.650 -2.367) 2.476 1.161 ( 0.000 -0.000 4.644) 4.644 1.219 ( -0.000 0.000 -1.011) 1.011 1.227 ( -0.661 -1.322 2.769) 3.139 1.227 ( 0.661 1.322 2.769) 3.139 1.551 ( -0.514 -1.028 -1.514) 1.901 1.551 ( 0.514 1.028 -1.514) 1.901 1.725 ( -0.000 -0.000 5.830) 5.830 1.767 ( 0.000 -0.000 2.851) 2.851 1.792 ( -0.221 -0.441 2.543) 2.591 1.792 ( 0.221 0.441 2.543) 2.591 1.847 ( -0.103 -0.207 1.828) 1.842 1.847 ( 0.103 0.207 1.828) 1.842 1.983 ( -0.000 -0.000 1.675) 1.675 2.076 ( 0.000 -0.000 -5.692) 5.692 2.100 ( -0.703 -1.405 4.392) 4.665 2.100 ( 0.703 1.405 4.392) 4.665 2.346 ( -1.029 -2.059 -4.980) 5.486 2.346 ( 1.029 2.059 -4.980) 5.486 2.549 ( -0.000 -0.000 7.581) 7.581 2.590 ( -1.766 -3.533 6.874) 7.928 2.590 ( 1.766 3.533 6.874) 7.928 2.676 ( -0.896 -1.792 -1.964) 2.806 2.676 ( 0.896 1.792 -1.964) 2.806 2.679 ( -0.000 -0.000 1.092) 1.092 2.836 ( -0.000 -0.000 -5.685) 5.685 2.890 ( 0.000 0.000 -8.505) 8.505 2.925 ( -1.169 -2.338 -4.363) 5.086 2.925 ( 1.169 2.338 -4.363) 5.086 3.287 ( -0.197 -0.395 -0.467) 0.643 3.287 ( 0.197 0.395 -0.467) 0.643 3.536 ( -0.000 -0.000 5.696) 5.696 3.608 ( -0.000 -0.000 -0.881) 0.881 3.772 ( -0.721 -1.443 4.225) 4.523 3.772 ( 0.721 1.443 4.225) 4.523 3.883 ( -0.922 -1.844 6.644) 6.956 3.883 ( 0.922 1.844 6.644) 6.956 4.071 ( -0.000 -0.000 2.840) 2.840 4.105 ( -0.000 -0.000 -0.400) 0.400 4.257 ( -0.865 -1.730 0.651) 2.041 4.257 ( 0.865 1.730 0.652) 2.041 4.365 ( -1.419 -2.838 -7.267) 7.930 4.365 ( 1.419 2.838 -7.267) 7.930 4.389 ( 0.000 -0.000 8.069) 8.069 4.415 ( -0.759 -1.517 0.762) 1.859 4.415 ( 0.758 1.517 0.762) 1.859 4.567 ( -0.000 0.000 -8.488) 8.488 4.660 ( -0.643 -1.286 -0.230) 1.456 4.660 ( 0.643 1.286 -0.230) 1.456 4.782 ( -0.000 -0.000 7.098) 7.098 4.888 ( -1.380 -2.761 3.424) 4.610 4.888 ( 1.380 2.761 3.424) 4.610 4.917 ( -0.000 -0.000 -5.811) 5.811 5.348 ( -0.365 -0.730 0.325) 0.878 5.348 ( 0.365 0.730 0.325) 0.878 5.702 ( -1.387 -2.773 -2.676) 4.095 5.702 ( 1.387 2.773 -2.676) 4.095 5.811 ( -0.000 -0.000 5.199) 5.199 5.861 ( -0.000 -0.000 0.345) 0.345 5.898 ( -0.582 -1.163 0.459) 1.379 5.898 ( 0.582 1.163 0.459) 1.379 6.404 ( -1.041 -2.082 3.586) 4.275 6.404 ( 1.041 2.082 3.586) 4.275 6.580 ( -1.854 -3.708 -2.016) 4.610 6.580 ( 1.854 3.708 -2.016) 4.610 6.807 ( 0.000 -0.000 5.116) 5.116 6.939 ( 0.000 -0.000 -8.099) 8.099 10.895 ( -0.000 -0.000 4.361) 4.361 10.978 ( -0.000 -0.000 -4.226) 4.226 11.079 ( -0.301 -0.602 2.276) 2.373 11.079 ( 0.301 0.602 2.276) 2.373 11.499 ( -1.261 -2.523 -1.278) 3.096 11.499 ( 1.261 2.523 -1.278) 3.096 11.811 ( -0.448 -0.897 1.381) 1.707 11.811 ( 0.448 0.897 1.381) 1.707 12.054 ( -0.000 -0.000 3.354) 3.354 12.113 ( -0.000 -0.000 -2.380) 2.380 12.341 ( -0.117 -0.234 -0.619) 0.672 12.341 ( 0.117 0.234 -0.619) 0.672 15.144 ( -0.090 -0.180 0.815) 0.840 15.144 ( 0.090 0.180 0.815) 0.840 15.225 ( -0.000 -0.000 4.863) 4.863 15.329 ( -0.175 -0.349 -0.526) 0.655 15.329 ( 0.175 0.349 -0.526) 0.655 15.338 ( 0.000 0.000 -6.232) 6.232 15.555 ( -0.486 -0.972 0.718) 1.303 15.555 ( 0.486 0.972 0.718) 1.303 15.571 ( -0.000 0.000 2.677) 2.677 15.617 ( -0.000 -0.000 -1.791) 1.791 15.819 ( -0.654 -1.308 -0.985) 1.763 15.819 ( 0.654 1.308 -0.985) 1.763 16.319 ( -0.000 -0.000 5.761) 5.761 16.406 ( -0.344 -0.688 -0.001) 0.770 16.406 ( 0.344 0.688 -0.001) 0.770 16.448 ( -0.000 -0.000 -7.229) 7.229 16.533 ( -0.295 -0.589 -0.549) 0.858 16.533 ( 0.295 0.589 -0.549) 0.858 26.614 ( -0.162 -0.324 0.231) 0.429 26.614 ( 0.162 0.324 0.231) 0.429 26.694 ( -0.076 -0.152 -0.041) 0.175 26.694 ( 0.076 0.152 -0.041) 0.175 26.742 ( -0.000 -0.000 0.321) 0.321 26.745 ( -0.000 -0.000 0.110) 0.110 27.749 ( -0.247 -0.495 2.143) 2.214 27.749 ( 0.247 0.495 2.143) 2.214 27.751 ( 0.000 0.000 2.040) 2.040 27.828 ( -0.000 -0.000 -6.031) 6.031 27.845 ( -0.646 -1.291 -4.258) 4.497 27.845 ( 0.646 1.291 -4.258) 4.497 28.992 ( -0.450 -0.900 4.544) 4.654 28.992 ( 0.450 0.900 4.544) 4.654 29.032 ( -0.850 -1.701 0.245) 1.917 29.032 ( 0.850 1.701 0.245) 1.917 29.356 ( -0.000 -0.000 17.839) 17.839 29.442 ( -0.000 -0.000 7.839) 7.839 29.580 ( -0.000 -0.000 -3.992) 3.992 29.770 ( -0.000 -0.000 -18.470) 18.470 29.854 ( -0.150 -0.300 2.155) 2.181 29.854 ( 0.150 0.300 2.155) 2.181 30.585 ( -0.747 -1.494 -5.760) 5.997 30.585 ( 0.747 1.494 -5.760) 5.997 =================== 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 3/31752 10.0 4.375 4.375 4.986 0.000 -0.000 -0.000 3/31752 20.0 1.564 1.564 1.862 -0.000 -0.000 -0.000 3/31752 30.0 0.928 0.928 1.163 -0.000 -0.000 -0.000 3/31752 40.0 0.659 0.659 0.854 -0.000 -0.000 -0.000 3/31752 50.0 0.514 0.514 0.681 -0.000 -0.000 -0.000 3/31752 60.0 0.423 0.423 0.570 -0.000 -0.000 -0.000 3/31752 70.0 0.362 0.362 0.493 -0.000 -0.000 -0.000 3/31752 80.0 0.318 0.318 0.437 -0.000 -0.000 -0.000 3/31752 90.0 0.284 0.284 0.393 -0.000 -0.000 -0.000 3/31752 100.0 0.257 0.257 0.359 -0.000 -0.000 -0.000 3/31752 110.0 0.236 0.236 0.331 -0.000 -0.000 -0.000 3/31752 120.0 0.218 0.218 0.307 -0.000 -0.000 -0.000 3/31752 130.0 0.203 0.203 0.288 -0.000 -0.000 -0.000 3/31752 140.0 0.190 0.190 0.271 -0.000 -0.000 -0.000 3/31752 150.0 0.179 0.179 0.256 -0.000 -0.000 -0.000 3/31752 160.0 0.169 0.169 0.243 -0.000 -0.000 -0.000 3/31752 170.0 0.161 0.161 0.232 -0.000 -0.000 -0.000 3/31752 180.0 0.153 0.153 0.222 -0.000 -0.000 -0.000 3/31752 190.0 0.146 0.146 0.213 -0.000 -0.000 -0.000 3/31752 200.0 0.140 0.140 0.204 -0.000 -0.000 -0.000 3/31752 210.0 0.134 0.134 0.197 -0.000 -0.000 -0.000 3/31752 220.0 0.129 0.129 0.191 -0.000 -0.000 -0.000 3/31752 230.0 0.124 0.124 0.185 -0.000 -0.000 -0.000 3/31752 240.0 0.119 0.119 0.179 -0.000 -0.000 -0.000 3/31752 250.0 0.115 0.115 0.174 -0.000 -0.000 -0.000 3/31752 260.0 0.111 0.111 0.169 -0.000 -0.000 -0.000 3/31752 270.0 0.108 0.108 0.165 -0.000 -0.000 -0.000 3/31752 280.0 0.104 0.104 0.161 -0.000 -0.000 -0.000 3/31752 290.0 0.101 0.101 0.157 -0.000 -0.000 -0.000 3/31752 300.0 0.098 0.098 0.154 -0.000 -0.000 -0.000 3/31752 310.0 0.095 0.095 0.151 -0.000 -0.000 -0.000 3/31752 320.0 0.093 0.093 0.147 -0.000 -0.000 -0.000 3/31752 330.0 0.090 0.090 0.144 -0.000 -0.000 -0.000 3/31752 340.0 0.088 0.088 0.142 -0.000 -0.000 -0.000 3/31752 350.0 0.086 0.086 0.139 -0.000 -0.000 -0.000 3/31752 360.0 0.084 0.084 0.136 -0.000 -0.000 -0.000 3/31752 370.0 0.082 0.082 0.134 -0.000 -0.000 -0.000 3/31752 380.0 0.080 0.080 0.132 -0.000 -0.000 -0.000 3/31752 390.0 0.078 0.078 0.129 -0.000 -0.000 -0.000 3/31752 400.0 0.076 0.076 0.127 -0.000 -0.000 -0.000 3/31752 410.0 0.075 0.075 0.125 -0.000 -0.000 -0.000 3/31752 420.0 0.073 0.073 0.123 -0.000 -0.000 -0.000 3/31752 430.0 0.071 0.071 0.121 -0.000 -0.000 -0.000 3/31752 440.0 0.070 0.070 0.119 -0.000 -0.000 -0.000 3/31752 450.0 0.069 0.069 0.117 -0.000 -0.000 -0.000 3/31752 460.0 0.067 0.067 0.115 -0.000 -0.000 -0.000 3/31752 470.0 0.066 0.066 0.114 -0.000 -0.000 -0.000 3/31752 480.0 0.065 0.065 0.112 -0.000 -0.000 -0.000 3/31752 490.0 0.063 0.063 0.110 -0.000 -0.000 -0.000 3/31752 500.0 0.062 0.062 0.109 -0.000 -0.000 -0.000 3/31752 510.0 0.061 0.061 0.107 -0.000 -0.000 -0.000 3/31752 520.0 0.060 0.060 0.106 -0.000 -0.000 -0.000 3/31752 530.0 0.059 0.059 0.104 -0.000 -0.000 -0.000 3/31752 540.0 0.058 0.058 0.103 -0.000 -0.000 -0.000 3/31752 550.0 0.057 0.057 0.101 -0.000 -0.000 -0.000 3/31752 560.0 0.056 0.056 0.100 -0.000 -0.000 -0.000 3/31752 570.0 0.055 0.055 0.098 -0.000 -0.000 -0.000 3/31752 580.0 0.054 0.054 0.097 -0.000 -0.000 -0.000 3/31752 590.0 0.053 0.053 0.096 -0.000 -0.000 -0.000 3/31752 600.0 0.053 0.053 0.095 -0.000 -0.000 -0.000 3/31752 610.0 0.052 0.052 0.093 -0.000 -0.000 -0.000 3/31752 620.0 0.051 0.051 0.092 -0.000 -0.000 -0.000 3/31752 630.0 0.050 0.050 0.091 -0.000 -0.000 -0.000 3/31752 640.0 0.049 0.049 0.090 -0.000 -0.000 -0.000 3/31752 650.0 0.049 0.049 0.089 -0.000 -0.000 -0.000 3/31752 660.0 0.048 0.048 0.088 -0.000 -0.000 -0.000 3/31752 670.0 0.047 0.047 0.087 -0.000 -0.000 -0.000 3/31752 680.0 0.047 0.047 0.086 -0.000 -0.000 -0.000 3/31752 690.0 0.046 0.046 0.085 -0.000 -0.000 -0.000 3/31752 700.0 0.045 0.045 0.084 -0.000 -0.000 -0.000 3/31752 710.0 0.045 0.045 0.083 -0.000 -0.000 -0.000 3/31752 720.0 0.044 0.044 0.082 -0.000 -0.000 -0.000 3/31752 730.0 0.044 0.044 0.081 -0.000 -0.000 -0.000 3/31752 740.0 0.043 0.043 0.080 -0.000 -0.000 -0.000 3/31752 750.0 0.043 0.043 0.079 -0.000 -0.000 -0.000 3/31752 760.0 0.042 0.042 0.078 -0.000 -0.000 -0.000 3/31752 770.0 0.042 0.042 0.077 -0.000 -0.000 -0.000 3/31752 780.0 0.041 0.041 0.076 -0.000 -0.000 -0.000 3/31752 790.0 0.041 0.041 0.076 -0.000 -0.000 -0.000 3/31752 800.0 0.040 0.040 0.075 -0.000 -0.000 -0.000 3/31752 810.0 0.040 0.040 0.074 -0.000 -0.000 -0.000 3/31752 820.0 0.039 0.039 0.073 -0.000 -0.000 -0.000 3/31752 830.0 0.039 0.039 0.072 -0.000 -0.000 -0.000 3/31752 840.0 0.038 0.038 0.072 -0.000 -0.000 -0.000 3/31752 850.0 0.038 0.038 0.071 -0.000 -0.000 -0.000 3/31752 860.0 0.037 0.037 0.070 -0.000 -0.000 -0.000 3/31752 870.0 0.037 0.037 0.070 -0.000 -0.000 -0.000 3/31752 880.0 0.037 0.037 0.069 -0.000 -0.000 -0.000 3/31752 890.0 0.036 0.036 0.068 -0.000 -0.000 -0.000 3/31752 900.0 0.036 0.036 0.068 -0.000 -0.000 -0.000 3/31752 910.0 0.035 0.035 0.067 -0.000 -0.000 -0.000 3/31752 920.0 0.035 0.035 0.066 -0.000 -0.000 -0.000 3/31752 930.0 0.035 0.035 0.066 -0.000 -0.000 -0.000 3/31752 940.0 0.034 0.034 0.065 -0.000 -0.000 -0.000 3/31752 950.0 0.034 0.034 0.064 -0.000 -0.000 -0.000 3/31752 960.0 0.034 0.034 0.064 -0.000 -0.000 -0.000 3/31752 970.0 0.033 0.033 0.063 -0.000 -0.000 -0.000 3/31752 980.0 0.033 0.033 0.063 -0.000 -0.000 -0.000 3/31752 990.0 0.033 0.033 0.062 -0.000 -0.000 -0.000 3/31752 1000.0 0.032 0.032 0.061 -0.000 -0.000 -0.000 3/31752 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:44:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|