----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:37:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.315770605000000 5.968722140000001 3.882395260000000 b 5.315770605000000 -5.968722140000001 3.882395260000000 c 5.315770605000000 5.968722140000001 -3.882395260000000 Atomic positions (fractional): *1 Hg 0.35129682513689 0.57727630429163 0.44062504447357 200.590 2 Hg 0.63665125981806 0.07727630429163 0.22597947915475 200.590 3 Hg 0.86334874018194 0.08932821933669 0.44062504447357 200.590 4 Hg 0.13665125981806 0.91067178066331 0.55937495552643 200.590 5 Hg 0.85129682513689 0.41067178066331 0.77402052084525 200.590 6 Hg 0.64870317486311 0.42272369570837 0.55937495552643 200.590 7 Hg 0.36334874018194 0.92272369570837 0.77402052084525 200.590 8 Hg 0.14870317486311 0.58932821933669 0.22597947915475 200.590 *9 Se 0.80140169416482 0.03493470385371 0.83633639801853 78.960 10 Se 0.30140169416482 0.46506529614629 0.76646699031111 78.960 11 Se 0.19859830583518 0.96506529614629 0.16366360198147 78.960 12 Se 0.69859830583518 0.53493470385371 0.23353300968889 78.960 *13 O 0.88828872358003 0.81076126960951 0.35085498891870 15.999 *14 O 0.67282400210702 0.96591198204712 0.63873598415414 15.999 15 O 0.38828872358003 0.03743373466133 0.07752745397052 15.999 16 O 0.17282400210702 0.53408801795288 0.70691202005990 15.999 17 O 0.32717599789298 0.03408801795288 0.36126401584586 15.999 18 O 0.11171127641997 0.18923873039049 0.64914501108130 15.999 19 O 0.45990628069081 0.53743373466133 0.64914501108130 15.999 20 O 0.95990628069081 0.31076126960951 0.92247254602948 15.999 21 O 0.04009371930919 0.68923873039049 0.07752745397052 15.999 22 O 0.82717599789298 0.46591198204712 0.29308797994010 15.999 23 O 0.54009371930919 0.46256626533867 0.35085498891870 15.999 24 O 0.61171127641997 0.96256626533867 0.92247254602948 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.631541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937444280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.764790519999999 Atomic positions (fractional): *1 Hg 0.33330226181416 0.10732278265941 0.24397404247747 200.590 > 1 2 Hg 0.33330226181416 0.89267721734059 0.74397404247747 200.590 > 2 3 Hg 0.33330226181416 0.10732278265941 0.75602595752253 200.590 > 3 4 Hg 0.66669773818584 0.89267721734059 0.24397404247747 200.590 > 4 5 Hg 0.66669773818584 0.10732278265941 0.74397404247747 200.590 > 5 6 Hg 0.66669773818584 0.89267721734059 0.75602595752253 200.590 > 6 7 Hg 0.66669773818584 0.10732278265941 0.25602595752253 200.590 > 7 8 Hg 0.33330226181416 0.89267721734059 0.25602595752253 200.590 > 8 9 Hg 0.83330226181416 0.60732278265941 0.74397404247747 200.590 > 1 10 Hg 0.83330226181416 0.39267721734059 0.24397404247747 200.590 > 2 11 Hg 0.83330226181416 0.60732278265941 0.25602595752253 200.590 > 3 12 Hg 0.16669773818584 0.39267721734059 0.74397404247747 200.590 > 4 13 Hg 0.16669773818584 0.60732278265941 0.24397404247747 200.590 > 5 14 Hg 0.16669773818584 0.39267721734059 0.25602595752253 200.590 > 6 15 Hg 0.16669773818584 0.60732278265941 0.75602595752253 200.590 > 7 16 Hg 0.83330226181416 0.39267721734059 0.75602595752253 200.590 > 8 *17 Se 0.53493470385371 0.30140169416482 0.50000000000000 78.960 > 9 18 Se 0.46506529614629 0.30140169416482 0.00000000000000 78.960 > 10 19 Se 0.46506529614629 0.69859830583518 0.50000000000000 78.960 > 11 20 Se 0.53493470385371 0.69859830583518 0.00000000000000 78.960 > 12 21 Se 0.03493470385371 0.80140169416482 0.00000000000000 78.960 > 9 22 Se 0.96506529614629 0.80140169416482 0.50000000000000 78.960 > 10 23 Se 0.96506529614629 0.19859830583518 0.00000000000000 78.960 > 11 24 Se 0.03493470385371 0.19859830583518 0.50000000000000 78.960 > 12 *25 O 0.63666376747409 0.71419122144461 0.17409750213542 15.999 > 13 *26 O 0.46591198204712 0.17282400210702 0.50000000000000 15.999 > 14 27 O 0.36333623252591 0.71419122144461 0.67409750213542 15.999 > 15 28 O 0.53408801795288 0.17282400210702 0.00000000000000 15.999 > 16 29 O 0.53408801795288 0.82717599789298 0.50000000000000 15.999 > 17 30 O 0.36333623252591 0.28580877855539 0.82590249786458 15.999 > 18 31 O 0.36333623252591 0.28580877855539 0.17409750213542 15.999 > 19 32 O 0.63666376747409 0.28580877855539 0.67409750213542 15.999 > 20 33 O 0.36333623252591 0.71419122144461 0.32590249786458 15.999 > 21 34 O 0.46591198204712 0.82717599789298 0.00000000000000 15.999 > 22 35 O 0.63666376747409 0.71419122144461 0.82590249786458 15.999 > 23 36 O 0.63666376747409 0.28580877855539 0.32590249786458 15.999 > 24 37 O 0.13666376747409 0.21419122144461 0.67409750213542 15.999 > 13 38 O 0.96591198204712 0.67282400210702 0.00000000000000 15.999 > 14 39 O 0.86333623252591 0.21419122144461 0.17409750213542 15.999 > 15 40 O 0.03408801795288 0.67282400210702 0.50000000000000 15.999 > 16 41 O 0.03408801795288 0.32717599789298 0.00000000000000 15.999 > 17 42 O 0.86333623252591 0.78580877855539 0.32590249786458 15.999 > 18 43 O 0.86333623252591 0.78580877855539 0.67409750213542 15.999 > 19 44 O 0.13666376747409 0.78580877855539 0.17409750213542 15.999 > 20 45 O 0.86333623252591 0.21419122144461 0.82590249786458 15.999 > 21 46 O 0.96591198204712 0.32717599789298 0.50000000000000 15.999 > 22 47 O 0.13666376747409 0.21419122144461 0.32590249786458 15.999 > 23 48 O 0.13666376747409 0.78580877855539 0.82590249786458 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.631541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937444280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.529581039999998 Atomic positions (fractional): *1 Hg 0.33330226181416 0.10732278265941 0.12198702123874 200.590 > 1 2 Hg 0.33330226181416 0.10732278265941 0.62198702123874 200.590 > 1 3 Hg 0.33330226181416 0.89267721734059 0.37198702123874 200.590 > 2 4 Hg 0.33330226181416 0.89267721734059 0.87198702123874 200.590 > 2 5 Hg 0.33330226181416 0.10732278265941 0.37801297876126 200.590 > 3 6 Hg 0.33330226181416 0.10732278265941 0.87801297876126 200.590 > 3 7 Hg 0.66669773818584 0.89267721734059 0.12198702123874 200.590 > 4 8 Hg 0.66669773818584 0.89267721734059 0.62198702123874 200.590 > 4 9 Hg 0.66669773818584 0.10732278265941 0.37198702123874 200.590 > 5 10 Hg 0.66669773818584 0.10732278265941 0.87198702123874 200.590 > 5 11 Hg 0.66669773818584 0.89267721734059 0.37801297876126 200.590 > 6 12 Hg 0.66669773818584 0.89267721734059 0.87801297876126 200.590 > 6 13 Hg 0.66669773818584 0.10732278265941 0.12801297876126 200.590 > 7 14 Hg 0.66669773818584 0.10732278265941 0.62801297876126 200.590 > 7 15 Hg 0.33330226181416 0.89267721734059 0.12801297876126 200.590 > 8 16 Hg 0.33330226181416 0.89267721734059 0.62801297876126 200.590 > 8 17 Hg 0.83330226181416 0.60732278265941 0.37198702123874 200.590 > 1 18 Hg 0.83330226181416 0.60732278265941 0.87198702123874 200.590 > 1 19 Hg 0.83330226181416 0.39267721734059 0.12198702123874 200.590 > 2 20 Hg 0.83330226181416 0.39267721734059 0.62198702123874 200.590 > 2 21 Hg 0.83330226181416 0.60732278265941 0.12801297876126 200.590 > 3 22 Hg 0.83330226181416 0.60732278265941 0.62801297876126 200.590 > 3 23 Hg 0.16669773818584 0.39267721734059 0.37198702123874 200.590 > 4 24 Hg 0.16669773818584 0.39267721734059 0.87198702123874 200.590 > 4 25 Hg 0.16669773818584 0.60732278265941 0.12198702123874 200.590 > 5 26 Hg 0.16669773818584 0.60732278265941 0.62198702123874 200.590 > 5 27 Hg 0.16669773818584 0.39267721734059 0.12801297876126 200.590 > 6 28 Hg 0.16669773818584 0.39267721734059 0.62801297876126 200.590 > 6 29 Hg 0.16669773818584 0.60732278265941 0.37801297876126 200.590 > 7 30 Hg 0.16669773818584 0.60732278265941 0.87801297876126 200.590 > 7 31 Hg 0.83330226181416 0.39267721734059 0.37801297876126 200.590 > 8 32 Hg 0.83330226181416 0.39267721734059 0.87801297876126 200.590 > 8 *33 Se 0.53493470385371 0.30140169416482 0.25000000000000 78.960 > 9 34 Se 0.53493470385371 0.30140169416482 0.75000000000000 78.960 > 9 35 Se 0.46506529614629 0.30140169416482 0.00000000000000 78.960 > 10 36 Se 0.46506529614629 0.30140169416482 0.50000000000000 78.960 > 10 37 Se 0.46506529614629 0.69859830583518 0.25000000000000 78.960 > 11 38 Se 0.46506529614629 0.69859830583518 0.75000000000000 78.960 > 11 39 Se 0.53493470385371 0.69859830583518 0.00000000000000 78.960 > 12 40 Se 0.53493470385371 0.69859830583518 0.50000000000000 78.960 > 12 41 Se 0.03493470385371 0.80140169416482 0.00000000000000 78.960 > 9 42 Se 0.03493470385371 0.80140169416482 0.50000000000000 78.960 > 9 43 Se 0.96506529614629 0.80140169416482 0.25000000000000 78.960 > 10 44 Se 0.96506529614629 0.80140169416482 0.75000000000000 78.960 > 10 45 Se 0.96506529614629 0.19859830583518 0.00000000000000 78.960 > 11 46 Se 0.96506529614629 0.19859830583518 0.50000000000000 78.960 > 11 47 Se 0.03493470385371 0.19859830583518 0.25000000000000 78.960 > 12 48 Se 0.03493470385371 0.19859830583518 0.75000000000000 78.960 > 12 *49 O 0.63666376747409 0.71419122144461 0.08704875106771 15.999 > 13 50 O 0.63666376747409 0.71419122144461 0.58704875106771 15.999 > 13 *51 O 0.46591198204712 0.17282400210702 0.25000000000000 15.999 > 14 52 O 0.46591198204712 0.17282400210702 0.75000000000000 15.999 > 14 53 O 0.36333623252591 0.71419122144461 0.33704875106771 15.999 > 15 54 O 0.36333623252591 0.71419122144461 0.83704875106771 15.999 > 15 55 O 0.53408801795288 0.17282400210702 0.00000000000000 15.999 > 16 56 O 0.53408801795288 0.17282400210702 0.50000000000000 15.999 > 16 57 O 0.53408801795288 0.82717599789298 0.25000000000000 15.999 > 17 58 O 0.53408801795288 0.82717599789298 0.75000000000000 15.999 > 17 59 O 0.36333623252591 0.28580877855539 0.41295124893229 15.999 > 18 60 O 0.36333623252591 0.28580877855539 0.91295124893229 15.999 > 18 61 O 0.36333623252591 0.28580877855539 0.08704875106771 15.999 > 19 62 O 0.36333623252591 0.28580877855539 0.58704875106771 15.999 > 19 63 O 0.63666376747409 0.28580877855539 0.33704875106771 15.999 > 20 64 O 0.63666376747409 0.28580877855539 0.83704875106771 15.999 > 20 65 O 0.36333623252591 0.71419122144461 0.16295124893229 15.999 > 21 66 O 0.36333623252591 0.71419122144461 0.66295124893229 15.999 > 21 67 O 0.46591198204712 0.82717599789298 0.00000000000000 15.999 > 22 68 O 0.46591198204712 0.82717599789298 0.50000000000000 15.999 > 22 69 O 0.63666376747409 0.71419122144461 0.41295124893229 15.999 > 23 70 O 0.63666376747409 0.71419122144461 0.91295124893229 15.999 > 23 71 O 0.63666376747409 0.28580877855539 0.16295124893229 15.999 > 24 72 O 0.63666376747409 0.28580877855539 0.66295124893229 15.999 > 24 73 O 0.13666376747409 0.21419122144461 0.33704875106771 15.999 > 13 74 O 0.13666376747409 0.21419122144461 0.83704875106771 15.999 > 13 75 O 0.96591198204712 0.67282400210702 0.00000000000000 15.999 > 14 76 O 0.96591198204712 0.67282400210702 0.50000000000000 15.999 > 14 77 O 0.86333623252591 0.21419122144461 0.08704875106771 15.999 > 15 78 O 0.86333623252591 0.21419122144461 0.58704875106771 15.999 > 15 79 O 0.03408801795288 0.67282400210702 0.25000000000000 15.999 > 16 80 O 0.03408801795288 0.67282400210702 0.75000000000000 15.999 > 16 81 O 0.03408801795288 0.32717599789298 0.00000000000000 15.999 > 17 82 O 0.03408801795288 0.32717599789298 0.50000000000000 15.999 > 17 83 O 0.86333623252591 0.78580877855539 0.16295124893229 15.999 > 18 84 O 0.86333623252591 0.78580877855539 0.66295124893229 15.999 > 18 85 O 0.86333623252591 0.78580877855539 0.33704875106771 15.999 > 19 86 O 0.86333623252591 0.78580877855539 0.83704875106771 15.999 > 19 87 O 0.13666376747409 0.78580877855539 0.08704875106771 15.999 > 20 88 O 0.13666376747409 0.78580877855539 0.58704875106771 15.999 > 20 89 O 0.86333623252591 0.21419122144461 0.41295124893229 15.999 > 21 90 O 0.86333623252591 0.21419122144461 0.91295124893229 15.999 > 21 91 O 0.96591198204712 0.32717599789298 0.25000000000000 15.999 > 22 92 O 0.96591198204712 0.32717599789298 0.75000000000000 15.999 > 22 93 O 0.13666376747409 0.21419122144461 0.16295124893229 15.999 > 23 94 O 0.13666376747409 0.21419122144461 0.66295124893229 15.999 > 23 95 O 0.13666376747409 0.78580877855539 0.41295124893229 15.999 > 24 96 O 0.13666376747409 0.78580877855539 0.91295124893229 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9681278 0.0000000 0.0000000 0.0000000 5.2688322 0.0000000 0.0000000 0.0000000 4.3821914 -------------------------- Born effective charges -------------------------- 1 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 2 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 3 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 4 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 5 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 6 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 7 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 8 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 9 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 10 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 11 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 12 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 13 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 14 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 15 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 16 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 17 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 18 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 19 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 20 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 21 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 22 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 23 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 24 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 12456/12456 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1412 Number of blocks in projector: 1412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 188 Use standard eigh solver. Tree of FC basis block matrices: - (1412, 1384), data: False |-- (188, 184), data: True |-- (188, 184), data: True |-- (188, 184), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.629 Solver_block: 200 / 400 - Time: 1.589 Solver_block: 300 / 400 - Time: 1.590 Solver_block: 400 / 400 - Time: 1.585 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.428 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 12456/12456 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1412 Number of blocks in projector: 1412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 188 Use standard eigh solver. Tree of FC basis block matrices: - (1412, 1384), data: False |-- (188, 184), data: True |-- (188, 184), data: True |-- (188, 184), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:38:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:38:11]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.315770605000000 5.968722140000001 3.882395260000000 b 5.315770605000000 -5.968722140000001 3.882395260000000 c 5.315770605000000 5.968722140000001 -3.882395260000000 Atomic positions (fractional): 1 Hg 0.35129682513689 0.57727630429163 0.44062504447357 200.590 2 Hg 0.63665125981806 0.07727630429163 0.22597947915475 200.590 3 Hg 0.86334874018194 0.08932821933669 0.44062504447357 200.590 4 Hg 0.13665125981806 0.91067178066331 0.55937495552643 200.590 5 Hg 0.85129682513689 0.41067178066331 0.77402052084525 200.590 6 Hg 0.64870317486311 0.42272369570837 0.55937495552643 200.590 7 Hg 0.36334874018194 0.92272369570837 0.77402052084525 200.590 8 Hg 0.14870317486311 0.58932821933669 0.22597947915475 200.590 9 Se 0.80140169416482 0.03493470385371 0.83633639801853 78.960 10 Se 0.30140169416482 0.46506529614629 0.76646699031111 78.960 11 Se 0.19859830583518 0.96506529614629 0.16366360198147 78.960 12 Se 0.69859830583518 0.53493470385371 0.23353300968889 78.960 13 O 0.88828872358003 0.81076126960951 0.35085498891870 15.999 14 O 0.67282400210702 0.96591198204712 0.63873598415414 15.999 15 O 0.38828872358003 0.03743373466133 0.07752745397052 15.999 16 O 0.17282400210702 0.53408801795288 0.70691202005990 15.999 17 O 0.32717599789298 0.03408801795288 0.36126401584586 15.999 18 O 0.11171127641997 0.18923873039049 0.64914501108130 15.999 19 O 0.45990628069081 0.53743373466133 0.64914501108130 15.999 20 O 0.95990628069081 0.31076126960951 0.92247254602948 15.999 21 O 0.04009371930919 0.68923873039049 0.07752745397052 15.999 22 O 0.82717599789298 0.46591198204712 0.29308797994010 15.999 23 O 0.54009371930919 0.46256626533867 0.35085498891870 15.999 24 O 0.61171127641997 0.96256626533867 0.92247254602948 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.631541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937444280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.529581039999998 Atomic positions (fractional): 1 Hg 0.33330226181416 0.10732278265941 0.12198702123874 200.590 > 1 2 Hg 0.33330226181416 0.10732278265941 0.62198702123874 200.590 > 1 3 Hg 0.33330226181416 0.89267721734059 0.37198702123874 200.590 > 3 4 Hg 0.33330226181416 0.89267721734059 0.87198702123874 200.590 > 3 5 Hg 0.33330226181416 0.10732278265941 0.37801297876126 200.590 > 5 6 Hg 0.33330226181416 0.10732278265941 0.87801297876126 200.590 > 5 7 Hg 0.66669773818584 0.89267721734059 0.12198702123874 200.590 > 7 8 Hg 0.66669773818584 0.89267721734059 0.62198702123874 200.590 > 7 9 Hg 0.66669773818584 0.10732278265941 0.37198702123874 200.590 > 9 10 Hg 0.66669773818584 0.10732278265941 0.87198702123874 200.590 > 9 11 Hg 0.66669773818584 0.89267721734059 0.37801297876126 200.590 > 11 12 Hg 0.66669773818584 0.89267721734059 0.87801297876126 200.590 > 11 13 Hg 0.66669773818584 0.10732278265941 0.12801297876126 200.590 > 13 14 Hg 0.66669773818584 0.10732278265941 0.62801297876126 200.590 > 13 15 Hg 0.33330226181416 0.89267721734059 0.12801297876126 200.590 > 15 16 Hg 0.33330226181416 0.89267721734059 0.62801297876126 200.590 > 15 17 Hg 0.83330226181416 0.60732278265941 0.37198702123874 200.590 > 1 18 Hg 0.83330226181416 0.60732278265941 0.87198702123874 200.590 > 1 19 Hg 0.83330226181416 0.39267721734059 0.12198702123874 200.590 > 3 20 Hg 0.83330226181416 0.39267721734059 0.62198702123874 200.590 > 3 21 Hg 0.83330226181416 0.60732278265941 0.12801297876126 200.590 > 5 22 Hg 0.83330226181416 0.60732278265941 0.62801297876126 200.590 > 5 23 Hg 0.16669773818584 0.39267721734059 0.37198702123874 200.590 > 7 24 Hg 0.16669773818584 0.39267721734059 0.87198702123874 200.590 > 7 25 Hg 0.16669773818584 0.60732278265941 0.12198702123874 200.590 > 9 26 Hg 0.16669773818584 0.60732278265941 0.62198702123874 200.590 > 9 27 Hg 0.16669773818584 0.39267721734059 0.12801297876126 200.590 > 11 28 Hg 0.16669773818584 0.39267721734059 0.62801297876126 200.590 > 11 29 Hg 0.16669773818584 0.60732278265941 0.37801297876126 200.590 > 13 30 Hg 0.16669773818584 0.60732278265941 0.87801297876126 200.590 > 13 31 Hg 0.83330226181416 0.39267721734059 0.37801297876126 200.590 > 15 32 Hg 0.83330226181416 0.39267721734059 0.87801297876126 200.590 > 15 33 Se 0.53493470385371 0.30140169416482 0.25000000000000 78.960 > 33 34 Se 0.53493470385371 0.30140169416482 0.75000000000000 78.960 > 33 35 Se 0.46506529614629 0.30140169416482 0.00000000000000 78.960 > 35 36 Se 0.46506529614629 0.30140169416482 0.50000000000000 78.960 > 35 37 Se 0.46506529614629 0.69859830583518 0.25000000000000 78.960 > 37 38 Se 0.46506529614629 0.69859830583518 0.75000000000000 78.960 > 37 39 Se 0.53493470385371 0.69859830583518 0.00000000000000 78.960 > 39 40 Se 0.53493470385371 0.69859830583518 0.50000000000000 78.960 > 39 41 Se 0.03493470385371 0.80140169416482 0.00000000000000 78.960 > 33 42 Se 0.03493470385371 0.80140169416482 0.50000000000000 78.960 > 33 43 Se 0.96506529614629 0.80140169416482 0.25000000000000 78.960 > 35 44 Se 0.96506529614629 0.80140169416482 0.75000000000000 78.960 > 35 45 Se 0.96506529614629 0.19859830583518 0.00000000000000 78.960 > 37 46 Se 0.96506529614629 0.19859830583518 0.50000000000000 78.960 > 37 47 Se 0.03493470385371 0.19859830583518 0.25000000000000 78.960 > 39 48 Se 0.03493470385371 0.19859830583518 0.75000000000000 78.960 > 39 49 O 0.63666376747409 0.71419122144461 0.08704875106771 15.999 > 49 50 O 0.63666376747409 0.71419122144461 0.58704875106771 15.999 > 49 51 O 0.46591198204712 0.17282400210702 0.25000000000000 15.999 > 51 52 O 0.46591198204712 0.17282400210702 0.75000000000000 15.999 > 51 53 O 0.36333623252591 0.71419122144461 0.33704875106771 15.999 > 53 54 O 0.36333623252591 0.71419122144461 0.83704875106771 15.999 > 53 55 O 0.53408801795288 0.17282400210702 0.00000000000000 15.999 > 55 56 O 0.53408801795288 0.17282400210702 0.50000000000000 15.999 > 55 57 O 0.53408801795288 0.82717599789298 0.25000000000000 15.999 > 57 58 O 0.53408801795288 0.82717599789298 0.75000000000000 15.999 > 57 59 O 0.36333623252591 0.28580877855539 0.41295124893229 15.999 > 59 60 O 0.36333623252591 0.28580877855539 0.91295124893229 15.999 > 59 61 O 0.36333623252591 0.28580877855539 0.08704875106771 15.999 > 61 62 O 0.36333623252591 0.28580877855539 0.58704875106771 15.999 > 61 63 O 0.63666376747409 0.28580877855539 0.33704875106771 15.999 > 63 64 O 0.63666376747409 0.28580877855539 0.83704875106771 15.999 > 63 65 O 0.36333623252591 0.71419122144461 0.16295124893229 15.999 > 65 66 O 0.36333623252591 0.71419122144461 0.66295124893229 15.999 > 65 67 O 0.46591198204712 0.82717599789298 0.00000000000000 15.999 > 67 68 O 0.46591198204712 0.82717599789298 0.50000000000000 15.999 > 67 69 O 0.63666376747409 0.71419122144461 0.41295124893229 15.999 > 69 70 O 0.63666376747409 0.71419122144461 0.91295124893229 15.999 > 69 71 O 0.63666376747409 0.28580877855539 0.16295124893229 15.999 > 71 72 O 0.63666376747409 0.28580877855539 0.66295124893229 15.999 > 71 73 O 0.13666376747409 0.21419122144461 0.33704875106771 15.999 > 49 74 O 0.13666376747409 0.21419122144461 0.83704875106771 15.999 > 49 75 O 0.96591198204712 0.67282400210702 0.00000000000000 15.999 > 51 76 O 0.96591198204712 0.67282400210702 0.50000000000000 15.999 > 51 77 O 0.86333623252591 0.21419122144461 0.08704875106771 15.999 > 53 78 O 0.86333623252591 0.21419122144461 0.58704875106771 15.999 > 53 79 O 0.03408801795288 0.67282400210702 0.25000000000000 15.999 > 55 80 O 0.03408801795288 0.67282400210702 0.75000000000000 15.999 > 55 81 O 0.03408801795288 0.32717599789298 0.00000000000000 15.999 > 57 82 O 0.03408801795288 0.32717599789298 0.50000000000000 15.999 > 57 83 O 0.86333623252591 0.78580877855539 0.16295124893229 15.999 > 59 84 O 0.86333623252591 0.78580877855539 0.66295124893229 15.999 > 59 85 O 0.86333623252591 0.78580877855539 0.33704875106771 15.999 > 61 86 O 0.86333623252591 0.78580877855539 0.83704875106771 15.999 > 61 87 O 0.13666376747409 0.78580877855539 0.08704875106771 15.999 > 63 88 O 0.13666376747409 0.78580877855539 0.58704875106771 15.999 > 63 89 O 0.86333623252591 0.21419122144461 0.41295124893229 15.999 > 65 90 O 0.86333623252591 0.21419122144461 0.91295124893229 15.999 > 65 91 O 0.96591198204712 0.32717599789298 0.25000000000000 15.999 > 67 92 O 0.96591198204712 0.32717599789298 0.75000000000000 15.999 > 67 93 O 0.13666376747409 0.21419122144461 0.16295124893229 15.999 > 69 94 O 0.13666376747409 0.21419122144461 0.66295124893229 15.999 > 69 95 O 0.13666376747409 0.78580877855539 0.41295124893229 15.999 > 71 96 O 0.13666376747409 0.78580877855539 0.91295124893229 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9681278 0.0000000 0.0000000 0.0000000 5.2688322 0.0000000 0.0000000 0.0000000 4.3821914 -------------------------- Born effective charges -------------------------- 1 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 2 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 3 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 4 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 5 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 6 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 7 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 8 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 9 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 10 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 11 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 12 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 13 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 14 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 15 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 16 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 17 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 18 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 19 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 20 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 21 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 22 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 23 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 24 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 13:38:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:38:25]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.315770605000000 5.968722140000001 3.882395260000000 b 5.315770605000000 -5.968722140000001 3.882395260000000 c 5.315770605000000 5.968722140000001 -3.882395260000000 Atomic positions (fractional): 1 Hg 0.35129682513689 0.57727630429163 0.44062504447357 200.590 2 Hg 0.63665125981806 0.07727630429163 0.22597947915475 200.590 3 Hg 0.86334874018194 0.08932821933669 0.44062504447357 200.590 4 Hg 0.13665125981806 0.91067178066331 0.55937495552643 200.590 5 Hg 0.85129682513689 0.41067178066331 0.77402052084525 200.590 6 Hg 0.64870317486311 0.42272369570837 0.55937495552643 200.590 7 Hg 0.36334874018194 0.92272369570837 0.77402052084525 200.590 8 Hg 0.14870317486311 0.58932821933669 0.22597947915475 200.590 9 Se 0.80140169416482 0.03493470385371 0.83633639801853 78.960 10 Se 0.30140169416482 0.46506529614629 0.76646699031111 78.960 11 Se 0.19859830583518 0.96506529614629 0.16366360198147 78.960 12 Se 0.69859830583518 0.53493470385371 0.23353300968889 78.960 13 O 0.88828872358003 0.81076126960951 0.35085498891870 15.999 14 O 0.67282400210702 0.96591198204712 0.63873598415414 15.999 15 O 0.38828872358003 0.03743373466133 0.07752745397052 15.999 16 O 0.17282400210702 0.53408801795288 0.70691202005990 15.999 17 O 0.32717599789298 0.03408801795288 0.36126401584586 15.999 18 O 0.11171127641997 0.18923873039049 0.64914501108130 15.999 19 O 0.45990628069081 0.53743373466133 0.64914501108130 15.999 20 O 0.95990628069081 0.31076126960951 0.92247254602948 15.999 21 O 0.04009371930919 0.68923873039049 0.07752745397052 15.999 22 O 0.82717599789298 0.46591198204712 0.29308797994010 15.999 23 O 0.54009371930919 0.46256626533867 0.35085498891870 15.999 24 O 0.61171127641997 0.96256626533867 0.92247254602948 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.631541210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937444280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.529581039999998 Atomic positions (fractional): 1 Hg 0.33330226181416 0.10732278265941 0.12198702123874 200.590 > 1 2 Hg 0.33330226181416 0.10732278265941 0.62198702123874 200.590 > 1 3 Hg 0.33330226181416 0.89267721734059 0.37198702123874 200.590 > 3 4 Hg 0.33330226181416 0.89267721734059 0.87198702123874 200.590 > 3 5 Hg 0.33330226181416 0.10732278265941 0.37801297876126 200.590 > 5 6 Hg 0.33330226181416 0.10732278265941 0.87801297876126 200.590 > 5 7 Hg 0.66669773818584 0.89267721734059 0.12198702123874 200.590 > 7 8 Hg 0.66669773818584 0.89267721734059 0.62198702123874 200.590 > 7 9 Hg 0.66669773818584 0.10732278265941 0.37198702123874 200.590 > 9 10 Hg 0.66669773818584 0.10732278265941 0.87198702123874 200.590 > 9 11 Hg 0.66669773818584 0.89267721734059 0.37801297876126 200.590 > 11 12 Hg 0.66669773818584 0.89267721734059 0.87801297876126 200.590 > 11 13 Hg 0.66669773818584 0.10732278265941 0.12801297876126 200.590 > 13 14 Hg 0.66669773818584 0.10732278265941 0.62801297876126 200.590 > 13 15 Hg 0.33330226181416 0.89267721734059 0.12801297876126 200.590 > 15 16 Hg 0.33330226181416 0.89267721734059 0.62801297876126 200.590 > 15 17 Hg 0.83330226181416 0.60732278265941 0.37198702123874 200.590 > 1 18 Hg 0.83330226181416 0.60732278265941 0.87198702123874 200.590 > 1 19 Hg 0.83330226181416 0.39267721734059 0.12198702123874 200.590 > 3 20 Hg 0.83330226181416 0.39267721734059 0.62198702123874 200.590 > 3 21 Hg 0.83330226181416 0.60732278265941 0.12801297876126 200.590 > 5 22 Hg 0.83330226181416 0.60732278265941 0.62801297876126 200.590 > 5 23 Hg 0.16669773818584 0.39267721734059 0.37198702123874 200.590 > 7 24 Hg 0.16669773818584 0.39267721734059 0.87198702123874 200.590 > 7 25 Hg 0.16669773818584 0.60732278265941 0.12198702123874 200.590 > 9 26 Hg 0.16669773818584 0.60732278265941 0.62198702123874 200.590 > 9 27 Hg 0.16669773818584 0.39267721734059 0.12801297876126 200.590 > 11 28 Hg 0.16669773818584 0.39267721734059 0.62801297876126 200.590 > 11 29 Hg 0.16669773818584 0.60732278265941 0.37801297876126 200.590 > 13 30 Hg 0.16669773818584 0.60732278265941 0.87801297876126 200.590 > 13 31 Hg 0.83330226181416 0.39267721734059 0.37801297876126 200.590 > 15 32 Hg 0.83330226181416 0.39267721734059 0.87801297876126 200.590 > 15 33 Se 0.53493470385371 0.30140169416482 0.25000000000000 78.960 > 33 34 Se 0.53493470385371 0.30140169416482 0.75000000000000 78.960 > 33 35 Se 0.46506529614629 0.30140169416482 0.00000000000000 78.960 > 35 36 Se 0.46506529614629 0.30140169416482 0.50000000000000 78.960 > 35 37 Se 0.46506529614629 0.69859830583518 0.25000000000000 78.960 > 37 38 Se 0.46506529614629 0.69859830583518 0.75000000000000 78.960 > 37 39 Se 0.53493470385371 0.69859830583518 0.00000000000000 78.960 > 39 40 Se 0.53493470385371 0.69859830583518 0.50000000000000 78.960 > 39 41 Se 0.03493470385371 0.80140169416482 0.00000000000000 78.960 > 33 42 Se 0.03493470385371 0.80140169416482 0.50000000000000 78.960 > 33 43 Se 0.96506529614629 0.80140169416482 0.25000000000000 78.960 > 35 44 Se 0.96506529614629 0.80140169416482 0.75000000000000 78.960 > 35 45 Se 0.96506529614629 0.19859830583518 0.00000000000000 78.960 > 37 46 Se 0.96506529614629 0.19859830583518 0.50000000000000 78.960 > 37 47 Se 0.03493470385371 0.19859830583518 0.25000000000000 78.960 > 39 48 Se 0.03493470385371 0.19859830583518 0.75000000000000 78.960 > 39 49 O 0.63666376747409 0.71419122144461 0.08704875106771 15.999 > 49 50 O 0.63666376747409 0.71419122144461 0.58704875106771 15.999 > 49 51 O 0.46591198204712 0.17282400210702 0.25000000000000 15.999 > 51 52 O 0.46591198204712 0.17282400210702 0.75000000000000 15.999 > 51 53 O 0.36333623252591 0.71419122144461 0.33704875106771 15.999 > 53 54 O 0.36333623252591 0.71419122144461 0.83704875106771 15.999 > 53 55 O 0.53408801795288 0.17282400210702 0.00000000000000 15.999 > 55 56 O 0.53408801795288 0.17282400210702 0.50000000000000 15.999 > 55 57 O 0.53408801795288 0.82717599789298 0.25000000000000 15.999 > 57 58 O 0.53408801795288 0.82717599789298 0.75000000000000 15.999 > 57 59 O 0.36333623252591 0.28580877855539 0.41295124893229 15.999 > 59 60 O 0.36333623252591 0.28580877855539 0.91295124893229 15.999 > 59 61 O 0.36333623252591 0.28580877855539 0.08704875106771 15.999 > 61 62 O 0.36333623252591 0.28580877855539 0.58704875106771 15.999 > 61 63 O 0.63666376747409 0.28580877855539 0.33704875106771 15.999 > 63 64 O 0.63666376747409 0.28580877855539 0.83704875106771 15.999 > 63 65 O 0.36333623252591 0.71419122144461 0.16295124893229 15.999 > 65 66 O 0.36333623252591 0.71419122144461 0.66295124893229 15.999 > 65 67 O 0.46591198204712 0.82717599789298 0.00000000000000 15.999 > 67 68 O 0.46591198204712 0.82717599789298 0.50000000000000 15.999 > 67 69 O 0.63666376747409 0.71419122144461 0.41295124893229 15.999 > 69 70 O 0.63666376747409 0.71419122144461 0.91295124893229 15.999 > 69 71 O 0.63666376747409 0.28580877855539 0.16295124893229 15.999 > 71 72 O 0.63666376747409 0.28580877855539 0.66295124893229 15.999 > 71 73 O 0.13666376747409 0.21419122144461 0.33704875106771 15.999 > 49 74 O 0.13666376747409 0.21419122144461 0.83704875106771 15.999 > 49 75 O 0.96591198204712 0.67282400210702 0.00000000000000 15.999 > 51 76 O 0.96591198204712 0.67282400210702 0.50000000000000 15.999 > 51 77 O 0.86333623252591 0.21419122144461 0.08704875106771 15.999 > 53 78 O 0.86333623252591 0.21419122144461 0.58704875106771 15.999 > 53 79 O 0.03408801795288 0.67282400210702 0.25000000000000 15.999 > 55 80 O 0.03408801795288 0.67282400210702 0.75000000000000 15.999 > 55 81 O 0.03408801795288 0.32717599789298 0.00000000000000 15.999 > 57 82 O 0.03408801795288 0.32717599789298 0.50000000000000 15.999 > 57 83 O 0.86333623252591 0.78580877855539 0.16295124893229 15.999 > 59 84 O 0.86333623252591 0.78580877855539 0.66295124893229 15.999 > 59 85 O 0.86333623252591 0.78580877855539 0.33704875106771 15.999 > 61 86 O 0.86333623252591 0.78580877855539 0.83704875106771 15.999 > 61 87 O 0.13666376747409 0.78580877855539 0.08704875106771 15.999 > 63 88 O 0.13666376747409 0.78580877855539 0.58704875106771 15.999 > 63 89 O 0.86333623252591 0.21419122144461 0.41295124893229 15.999 > 65 90 O 0.86333623252591 0.21419122144461 0.91295124893229 15.999 > 65 91 O 0.96591198204712 0.32717599789298 0.25000000000000 15.999 > 67 92 O 0.96591198204712 0.32717599789298 0.75000000000000 15.999 > 67 93 O 0.13666376747409 0.21419122144461 0.16295124893229 15.999 > 69 94 O 0.13666376747409 0.21419122144461 0.66295124893229 15.999 > 69 95 O 0.13666376747409 0.78580877855539 0.41295124893229 15.999 > 71 96 O 0.13666376747409 0.78580877855539 0.91295124893229 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9681278 0.0000000 0.0000000 0.0000000 5.2688322 0.0000000 0.0000000 0.0000000 4.3821914 -------------------------- Born effective charges -------------------------- 1 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 2 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 3 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 4 Hg 1.4539347 -0.1524349 -0.0691918 -0.4572463 2.0730601 -0.2097592 0.2138758 0.2101282 1.2589541 5 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 6 Hg 1.4539347 -0.1524349 0.0691918 -0.4572463 2.0730601 0.2097592 -0.2138758 -0.2101282 1.2589541 7 Hg 1.4539347 0.1524349 0.0691918 0.4572463 2.0730601 -0.2097592 -0.2138758 0.2101282 1.2589541 8 Hg 1.4539347 0.1524349 -0.0691918 0.4572463 2.0730601 0.2097592 0.2138758 -0.2101282 1.2589541 9 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 10 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 11 Se 2.5469489 0.7462568 0.0000000 0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 12 Se 2.5469489 -0.7462568 0.0000000 -0.6419205 1.4425529 -0.0000000 0.0000000 0.0000000 3.8646106 13 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 14 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 15 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 16 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 17 O -1.8185736 -1.4337306 0.0000000 -0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 18 O -1.8181223 0.1820182 -0.6806308 0.7713809 -1.8110191 0.2153338 -1.3117369 -0.6676255 -2.2909659 19 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 20 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 21 O -1.8181223 -0.1820182 -0.6806308 -0.7713809 -1.8110191 -0.2153338 -1.3117369 0.6676255 -2.2909659 22 O -1.8185736 1.4337306 0.0000000 0.6032462 -1.9666349 -0.0000000 0.0000000 0.0000000 -1.8005870 23 O -1.8181223 0.1820182 0.6806308 0.7713809 -1.8110191 -0.2153338 1.3117369 0.6676255 -2.2909659 24 O -1.8181223 -0.1820182 0.6806308 -0.7713809 -1.8110191 0.2153338 1.3117369 -0.6676255 -2.2909659 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 2 120 ] Grid generation matrix: [ 0 5 5 ] [ 4 0 4 ] [ 6 6 0 ] 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: 0.53, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 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 0.912 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 8.195 ( 0.000 0.000 0.000) 0.000 8.263 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 9.590 ( 0.000 0.000 0.000) 0.000 9.627 ( 0.000 0.000 0.000) 0.000 10.144 ( 0.000 0.000 0.000) 0.000 10.234 ( 0.000 0.000 0.000) 0.000 11.630 ( 0.000 0.000 0.000) 0.000 11.921 ( 0.000 0.000 0.000) 0.000 12.584 ( 0.000 0.000 0.000) 0.000 13.169 ( 0.000 0.000 0.000) 0.000 13.233 ( 0.000 0.000 0.000) 0.000 13.285 ( 0.000 0.000 0.000) 0.000 13.466 ( 0.000 0.000 0.000) 0.000 13.647 ( 0.000 0.000 0.000) 0.000 18.117 ( 0.000 0.000 0.000) 0.000 18.465 ( 0.000 0.000 0.000) 0.000 19.440 ( 0.000 0.000 0.000) 0.000 19.938 ( 0.000 0.000 0.000) 0.000 20.039 ( 0.000 0.000 0.000) 0.000 20.119 ( 0.000 0.000 0.000) 0.000 20.225 ( 0.000 0.000 0.000) 0.000 20.857 ( 0.000 0.000 0.000) 0.000 23.098 ( 0.000 0.000 0.000) 0.000 23.102 ( 0.000 0.000 0.000) 0.000 23.177 ( 0.000 0.000 0.000) 0.000 23.366 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 -3.906 -2.827) 4.822 0.778 ( -0.000 3.906 2.827) 4.822 0.895 ( -0.000 -2.475 -7.670) 8.059 0.895 ( 0.000 2.475 7.670) 8.059 1.000 ( 0.000 -2.752 -2.009) 3.407 1.000 ( -0.000 2.752 2.009) 3.407 1.151 ( 0.000 -1.457 -1.714) 2.249 1.151 ( -0.000 1.457 1.714) 2.249 1.230 ( -0.000 0.694 -3.678) 3.743 1.230 ( 0.000 -0.694 3.678) 3.743 1.327 ( -0.000 2.518 -3.731) 4.501 1.327 ( 0.000 -2.518 3.731) 4.501 1.413 ( 0.000 -4.404 -5.099) 6.737 1.413 ( -0.000 4.404 5.099) 6.737 1.469 ( 0.000 -6.518 0.152) 6.520 1.469 ( -0.000 6.518 -0.152) 6.520 1.643 ( 0.000 -7.135 0.944) 7.197 1.643 ( -0.000 7.135 -0.944) 7.197 1.714 ( 0.000 -6.216 -1.945) 6.514 1.714 ( -0.000 6.216 1.945) 6.514 2.515 ( -0.000 0.514 -2.003) 2.068 2.515 ( 0.000 -0.514 2.003) 2.068 2.719 ( -0.000 -0.392 -7.727) 7.737 2.719 ( 0.000 0.392 7.727) 7.737 2.919 ( 0.000 -0.154 -0.007) 0.154 2.919 ( -0.000 0.154 0.007) 0.154 3.151 ( 0.000 -0.566 -0.463) 0.731 3.151 ( -0.000 0.566 0.463) 0.731 3.710 ( 0.000 -2.452 1.186) 2.723 3.710 ( -0.000 2.452 -1.186) 2.723 3.921 ( 0.000 -3.233 -3.445) 4.724 3.921 ( -0.000 3.233 3.445) 4.724 4.539 ( -0.000 1.747 -3.142) 3.595 4.539 ( 0.000 -1.747 3.142) 3.595 4.718 ( -0.000 1.366 -3.216) 3.494 4.718 ( 0.000 -1.366 3.216) 3.494 5.287 ( -0.000 3.119 -7.526) 8.147 5.287 ( 0.000 -3.119 7.526) 8.147 5.349 ( 0.000 -3.721 -3.542) 5.137 5.349 ( -0.000 3.721 3.542) 5.137 6.972 ( -0.000 1.151 -1.978) 2.288 6.972 ( 0.000 -1.151 1.978) 2.288 7.204 ( -0.000 -0.548 -6.444) 6.467 7.204 ( 0.000 0.548 6.444) 6.467 8.205 ( -0.000 1.027 -5.153) 5.255 8.205 ( 0.000 -1.027 5.153) 5.255 8.484 ( -0.000 0.419 -7.254) 7.266 8.484 ( 0.000 -0.419 7.254) 7.266 9.911 ( -0.000 1.212 -8.364) 8.451 9.911 ( 0.000 -1.212 8.364) 8.451 9.941 ( -0.000 1.986 -7.186) 7.455 9.941 ( 0.000 -1.986 7.186) 7.455 12.315 ( -0.000 -3.270 -10.407) 10.908 12.315 ( 0.000 3.270 10.407) 10.908 12.595 ( -0.000 -0.170 -8.676) 8.678 12.595 ( 0.000 0.170 8.676) 8.678 13.372 ( 0.000 -3.036 0.336) 3.055 13.372 ( -0.000 3.036 -0.336) 3.055 13.552 ( -0.000 10.555 -7.757) 13.099 13.552 ( 0.000 -10.555 7.757) 13.099 18.607 ( -0.000 -1.866 -7.534) 7.762 18.607 ( 0.000 1.866 7.534) 7.762 19.705 ( -0.000 17.979 -15.461) 23.713 19.705 ( 0.000 -17.979 15.461) 23.713 20.209 ( 0.000 -6.682 4.281) 7.936 20.209 ( -0.000 6.682 -4.281) 7.936 20.932 ( -0.000 10.535 -10.805) 15.090 20.932 ( 0.000 -10.535 10.805) 15.090 23.161 ( -0.000 -0.699 -2.241) 2.347 23.161 ( 0.000 0.699 2.241) 2.347 23.229 ( -0.000 1.258 -1.888) 2.268 23.229 ( 0.000 -1.258 1.888) 2.268 ======================= Grid point 3 (3/54) ======================= q-point: (-0.24 0.41 -0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 4.484 -0.496 6.814) 8.172 0.545 ( 9.387 -2.635 3.260) 10.280 0.801 ( -1.306 3.590 4.486) 5.892 0.917 ( 7.973 -5.950 3.064) 10.410 1.019 ( 0.554 -3.312 0.671) 3.424 1.026 ( -1.793 -0.552 0.581) 1.964 1.033 ( -1.065 -2.212 0.167) 2.461 1.080 ( 1.432 0.235 3.234) 3.545 1.141 ( -0.145 0.651 1.452) 1.598 1.194 ( 0.488 -0.975 0.742) 1.319 1.243 ( -1.002 -8.102 -1.715) 8.342 1.305 ( 1.649 -3.229 -0.415) 3.650 1.387 ( 1.927 -2.949 0.240) 3.531 1.420 ( 1.368 -2.658 -1.241) 3.237 1.452 ( 0.205 -1.261 -0.847) 1.532 1.489 ( 0.490 -0.018 -0.442) 0.660 1.634 ( -4.238 -0.027 -1.268) 4.424 1.747 ( 0.457 3.574 -3.916) 5.321 1.830 ( -0.332 6.022 0.011) 6.032 1.901 ( -0.466 3.279 -1.143) 3.504 2.472 ( 4.086 -0.264 1.333) 4.307 2.591 ( -6.144 0.274 0.897) 6.215 2.812 ( -0.916 1.388 1.697) 2.376 3.018 ( -0.789 1.775 -1.808) 2.653 3.034 ( 0.151 2.475 -16.108) 16.298 3.195 ( 1.442 0.098 -9.051) 9.166 3.310 ( 0.739 -0.990 -3.008) 3.251 3.342 ( -1.016 -0.658 -5.294) 5.431 3.637 ( 1.382 -0.361 1.060) 1.779 3.712 ( -1.274 1.617 -3.751) 4.279 3.778 ( 0.138 0.455 2.128) 2.180 3.858 ( 0.245 0.851 6.140) 6.204 4.223 ( 2.314 4.005 13.210) 13.996 4.390 ( 2.936 -3.398 9.144) 10.187 4.596 ( 3.584 5.932 -0.445) 6.945 4.889 ( 1.102 2.384 -2.241) 3.453 5.048 ( -3.022 4.439 2.623) 5.976 5.110 ( 0.031 4.420 4.143) 6.058 5.411 ( -0.914 -5.027 -1.528) 5.333 5.616 ( 1.313 4.871 -3.718) 6.267 6.678 ( -0.387 -8.499 6.678) 10.816 6.977 ( 0.239 -2.039 0.753) 2.186 6.997 ( -0.523 1.694 1.652) 2.423 7.365 ( 0.547 0.533 -2.068) 2.204 8.141 ( -2.476 -1.936 1.477) 3.473 8.302 ( 1.431 -0.940 -0.223) 1.727 8.533 ( -0.493 0.063 -1.684) 1.755 8.716 ( 3.389 0.495 -4.201) 5.420 9.644 ( -1.134 -0.643 4.012) 4.218 9.771 ( 0.334 3.869 -0.264) 3.893 10.148 ( 1.627 0.567 -3.828) 4.198 10.226 ( 0.684 -1.902 -6.233) 6.552 11.865 ( 0.026 2.187 11.032) 11.247 12.088 ( 0.844 -1.848 9.511) 9.726 12.591 ( 0.025 -3.649 -2.780) 4.588 12.962 ( -2.314 2.543 -8.111) 8.810 13.287 ( -3.303 0.664 3.560) 4.902 13.355 ( -1.892 0.321 2.173) 2.899 13.453 ( -4.365 -11.799 -3.061) 12.948 13.791 ( 6.514 3.571 -3.304) 8.130 18.349 ( -3.424 -0.853 5.031) 6.145 18.503 ( -6.398 5.192 21.701) 23.213 19.461 ( 7.464 -0.013 -8.146) 11.048 19.658 ( -8.528 -3.762 -15.560) 18.138 20.163 ( 1.744 -5.967 7.403) 9.667 20.503 ( 3.958 5.321 9.372) 11.481 20.805 ( -7.118 -6.745 -1.019) 9.859 21.232 ( 16.539 19.436 -5.831) 26.178 23.098 ( -0.673 2.120 0.639) 2.314 23.151 ( 0.255 -2.412 0.070) 2.427 23.261 ( -0.898 -3.989 -2.817) 4.966 23.380 ( 1.684 1.179 -2.687) 3.383 ======================= Grid point 4 (4/54) ======================= q-point: ( 0.26 -0.59 -0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -3.103 0.482 -6.140) 6.897 0.742 ( -3.776 3.095 -1.917) 5.245 0.868 ( -0.373 -4.019 -2.564) 4.781 0.948 ( 3.907 3.784 2.197) 5.866 0.990 ( 2.330 4.804 -0.203) 5.343 1.074 ( -1.243 5.405 0.305) 5.555 1.089 ( 0.233 2.345 -6.217) 6.649 1.116 ( -0.910 -0.464 -0.683) 1.229 1.166 ( 0.999 0.023 0.977) 1.398 1.211 ( 0.658 -0.368 -2.791) 2.891 1.292 ( -2.567 4.715 -1.493) 5.573 1.334 ( -1.158 -1.685 0.879) 2.226 1.382 ( -1.122 -0.589 0.309) 1.304 1.422 ( -1.513 1.135 1.140) 2.209 1.426 ( -0.847 1.350 2.979) 3.379 1.477 ( -0.037 1.392 2.286) 2.677 1.546 ( 2.381 0.551 0.383) 2.473 1.672 ( -1.763 -0.179 3.825) 4.216 1.836 ( -0.517 -6.745 -0.332) 6.773 1.853 ( 1.258 -5.161 1.518) 5.525 2.484 ( 3.280 0.694 -0.258) 3.363 2.582 ( -0.770 1.118 -2.644) 2.971 2.668 ( 2.163 0.324 7.835) 8.134 2.874 ( 0.516 -2.199 1.893) 2.947 2.969 ( -3.585 2.473 5.271) 6.838 3.078 ( -0.086 -2.399 1.802) 3.002 3.172 ( 1.331 -1.424 7.570) 7.817 3.237 ( 0.061 0.025 5.061) 5.061 3.634 ( 2.303 1.174 -1.950) 3.238 3.750 ( -1.619 -0.245 -1.701) 2.361 3.813 ( -0.298 -2.454 -4.438) 5.080 3.934 ( 2.315 1.748 -2.111) 3.588 4.493 ( -0.496 -5.900 -8.285) 10.183 4.602 ( -2.513 0.063 -2.955) 3.879 4.674 ( -2.755 -4.493 -2.493) 5.830 4.835 ( -0.373 -1.379 4.093) 4.335 5.098 ( 1.759 -2.123 -6.640) 7.189 5.220 ( -0.364 -2.433 -5.675) 6.186 5.360 ( 0.266 1.628 1.761) 2.413 5.521 ( -1.123 -4.040 6.783) 7.974 6.875 ( -0.962 5.856 -9.190) 10.940 7.005 ( -0.406 0.455 -0.541) 0.816 7.025 ( 1.507 0.099 -3.298) 3.627 7.288 ( 0.365 2.031 5.545) 5.917 8.153 ( 0.986 0.515 -2.687) 2.908 8.303 ( -1.329 2.319 2.232) 3.483 8.453 ( 2.108 -2.733 2.013) 3.995 8.636 ( -1.766 -0.898 7.394) 7.655 9.747 ( 0.648 1.207 -6.912) 7.047 9.794 ( 1.731 -0.634 -4.298) 4.677 10.072 ( -1.765 -0.466 6.326) 6.584 10.098 ( -0.901 -0.019 6.950) 7.008 12.121 ( -1.586 -3.374 -11.042) 11.654 12.315 ( -0.943 4.131 -8.790) 9.758 12.492 ( 0.974 1.706 4.955) 5.331 12.750 ( 1.695 0.661 7.803) 8.012 13.268 ( 1.439 3.778 -1.311) 4.249 13.318 ( 1.322 6.493 1.032) 6.706 13.457 ( 2.387 -3.225 -4.731) 6.203 13.801 ( -5.122 -5.183 6.459) 9.737 18.583 ( -3.457 2.448 -14.733) 15.330 18.724 ( 7.566 -1.050 -13.735) 15.716 19.103 ( 9.695 3.277 16.525) 19.437 19.521 ( -16.075 -3.142 8.038) 18.245 20.408 ( -3.520 5.396 -8.094) 10.344 20.496 ( 8.573 7.819 1.941) 11.765 20.778 ( 4.166 -9.629 -5.841) 12.008 21.279 ( -7.617 -12.700 10.087) 17.918 23.118 ( -0.149 -0.976 -1.380) 1.696 23.161 ( -0.369 2.200 0.323) 2.254 23.203 ( 0.450 1.560 0.921) 1.867 23.325 ( -0.664 -1.308 4.113) 4.367 ======================= Grid point 5 (5/54) ======================= q-point: ( 0.52 -0.18 -0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -0.985 3.168 10.540) 11.050 0.705 ( -1.896 7.999 5.270) 9.765 0.834 ( 2.004 -2.649 0.914) 3.444 0.973 ( -4.157 4.667 2.237) 6.638 1.001 ( 0.610 -3.750 -1.990) 4.289 1.059 ( -1.593 2.017 -1.816) 3.147 1.116 ( -0.454 0.777 3.718) 3.825 1.124 ( -0.179 -1.377 4.449) 4.660 1.177 ( 0.405 0.510 0.028) 0.652 1.254 ( 0.119 -2.577 1.426) 2.948 1.318 ( -0.138 0.546 -2.556) 2.617 1.329 ( -0.800 2.728 0.874) 2.974 1.409 ( 0.559 2.932 -1.961) 3.571 1.431 ( 0.006 0.164 -1.670) 1.678 1.463 ( 2.151 1.863 -0.712) 2.933 1.560 ( -1.328 -5.807 -3.333) 6.826 1.626 ( 0.701 -8.546 0.098) 8.575 1.656 ( 0.865 10.649 0.768) 10.712 1.671 ( 1.647 2.269 -1.510) 3.185 1.775 ( -0.447 -3.198 -3.497) 4.760 2.462 ( -1.899 -1.474 3.430) 4.188 2.618 ( -1.763 -2.586 -4.664) 5.617 2.636 ( -0.126 -0.034 -1.740) 1.745 2.852 ( 0.587 -0.522 -1.952) 2.104 2.967 ( -1.325 3.927 -3.600) 5.489 3.040 ( -0.442 1.331 -8.273) 8.391 3.181 ( 1.389 -1.525 -5.568) 5.938 3.226 ( -0.477 0.374 -5.720) 5.752 3.657 ( 0.338 -2.209 3.103) 3.824 3.729 ( -1.775 0.504 0.406) 1.889 3.790 ( 1.346 1.947 6.403) 6.827 3.942 ( -1.311 -2.754 2.556) 3.980 4.409 ( -0.237 1.004 8.980) 9.039 4.560 ( -0.100 3.951 0.538) 3.988 4.632 ( 0.492 2.153 5.386) 5.821 4.795 ( -0.867 1.525 -2.932) 3.417 5.110 ( 1.020 -3.020 6.862) 7.566 5.213 ( 1.742 0.737 6.520) 6.789 5.409 ( 0.646 -2.280 -4.074) 4.713 5.451 ( -0.238 2.211 -5.320) 5.766 6.931 ( -1.037 2.858 2.907) 4.206 7.008 ( -0.240 1.050 -0.794) 1.338 7.032 ( 0.330 -3.454 8.782) 9.443 7.313 ( -0.091 -0.500 -3.708) 3.743 8.146 ( -0.745 -1.001 1.414) 1.886 8.356 ( -0.552 2.279 -6.594) 6.998 8.375 ( -0.732 -1.517 1.925) 2.558 8.637 ( 1.073 1.534 -6.803) 7.056 9.766 ( -0.746 -0.338 5.418) 5.480 9.773 ( -0.252 -1.769 7.694) 7.898 10.064 ( 0.299 1.712 -4.694) 5.005 10.099 ( 0.302 1.159 -8.779) 8.860 12.075 ( -0.003 2.413 11.425) 11.678 12.378 ( 0.839 0.127 10.981) 11.014 12.512 ( -0.272 -1.200 -7.721) 7.818 12.764 ( -0.088 -1.879 -7.047) 7.293 13.343 ( -0.738 -3.790 4.158) 5.674 13.379 ( 0.241 -1.781 1.236) 2.182 13.455 ( -1.401 -6.404 -0.676) 6.590 13.719 ( 3.040 10.398 -9.419) 14.355 18.510 ( -1.758 2.421 5.329) 6.112 18.841 ( -3.707 -6.740 1.748) 7.889 19.176 ( 9.705 -12.209 6.744) 16.992 19.724 ( 15.174 6.034 -7.872) 18.128 20.376 ( -7.126 14.103 0.188) 15.803 20.409 ( -17.143 -8.750 -0.734) 19.261 20.657 ( 0.971 -8.460 12.478) 15.107 21.098 ( 4.064 14.048 -7.970) 16.655 23.116 ( 0.383 -0.052 1.768) 1.810 23.200 ( 0.654 0.173 0.447) 0.811 23.220 ( -0.573 -1.502 -2.822) 3.248 23.292 ( -0.238 2.116 -3.718) 4.285 ======================= Grid point 6 (6/54) ======================= q-point: ( 0.02 -0.18 -0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( -9.790 0.000 -4.305) 10.694 0.343 ( -7.179 0.000 -8.074) 10.804 0.529 ( -14.356 0.000 -10.304) 17.671 0.941 ( 3.073 -0.000 -6.309) 7.017 0.979 ( 2.057 -0.000 -0.353) 2.087 1.007 ( -0.361 0.000 -0.164) 0.396 1.060 ( 1.236 -0.000 0.104) 1.240 1.063 ( -1.090 -0.000 -3.301) 3.476 1.118 ( -0.068 0.000 1.259) 1.261 1.145 ( -0.914 0.000 -0.659) 1.127 1.183 ( 0.804 -0.000 -1.822) 1.991 1.261 ( -2.209 0.000 0.442) 2.253 1.266 ( -2.975 0.000 0.217) 2.983 1.355 ( -0.265 -0.000 -2.428) 2.443 1.458 ( 0.335 0.000 1.515) 1.552 1.482 ( -0.257 0.000 0.903) 0.939 1.716 ( 3.417 -0.000 1.384) 3.687 1.779 ( -0.127 0.000 5.495) 5.496 1.900 ( 0.550 -0.000 -0.048) 0.552 1.958 ( 0.384 -0.000 0.242) 0.454 2.404 ( -2.676 0.000 -1.825) 3.239 2.705 ( 5.414 -0.000 -1.135) 5.532 2.865 ( 1.017 -0.000 -1.340) 1.682 3.050 ( -0.989 0.000 6.829) 6.900 3.100 ( -5.136 0.000 15.141) 15.989 3.116 ( 1.788 0.000 15.391) 15.494 3.290 ( -0.155 0.000 3.710) 3.713 3.350 ( 0.868 0.000 1.953) 2.137 3.603 ( -1.460 0.000 -0.718) 1.626 3.754 ( -5.487 0.000 -0.173) 5.490 3.763 ( 1.336 0.000 2.768) 3.073 3.864 ( 0.542 -0.000 -8.515) 8.533 4.229 ( -3.267 -0.000 -11.408) 11.867 4.301 ( 0.490 -0.000 -12.817) 12.826 4.603 ( -6.082 0.000 2.635) 6.628 4.897 ( -0.949 0.000 3.378) 3.509 5.139 ( -1.120 -0.000 -2.530) 2.767 5.183 ( 1.541 -0.000 -2.950) 3.328 5.356 ( 0.282 0.000 0.343) 0.444 5.662 ( -0.074 0.000 2.792) 2.793 6.587 ( 1.202 -0.000 -6.616) 6.724 6.890 ( -1.731 0.000 -0.930) 1.965 7.029 ( -0.194 -0.000 -2.459) 2.467 7.362 ( -0.362 0.000 2.717) 2.741 8.171 ( 2.734 -0.000 -0.953) 2.896 8.268 ( -1.011 0.000 0.642) 1.198 8.583 ( 3.467 -0.000 -1.470) 3.766 8.633 ( -3.893 0.000 4.888) 6.249 9.660 ( 0.937 -0.000 -3.860) 3.972 9.780 ( -7.623 0.000 5.094) 9.168 10.115 ( -1.169 0.000 3.762) 3.939 10.184 ( 0.214 0.000 4.014) 4.019 11.994 ( -1.611 -0.000 -4.936) 5.192 12.091 ( 12.413 -0.000 -15.900) 20.171 12.560 ( 0.410 0.000 1.828) 1.874 13.012 ( 0.977 0.000 9.070) 9.122 13.222 ( 0.560 -0.000 0.581) 0.807 13.400 ( 3.506 -0.000 1.793) 3.939 13.417 ( 0.977 -0.000 -8.385) 8.441 13.702 ( -6.517 0.000 2.720) 7.062 18.421 ( 3.876 -0.000 -0.943) 3.989 19.013 ( 42.536 -0.000 -39.697) 58.182 19.294 ( -7.143 0.000 13.168) 14.981 19.761 ( 7.402 0.000 11.014) 13.270 20.069 ( -2.357 -0.000 -2.835) 3.687 20.487 ( -2.723 -0.000 -14.054) 14.316 20.813 ( 2.664 -0.000 0.882) 2.806 21.210 ( -25.452 0.000 18.234) 31.310 23.103 ( -0.391 0.000 -0.199) 0.439 23.138 ( -2.045 0.000 2.611) 3.316 23.180 ( 0.336 -0.000 -0.547) 0.642 23.361 ( -1.607 0.000 2.235) 2.753 ======================= Grid point 7 (7/54) ======================= q-point: ( 0.27 0.22 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.375 4.680 6.070) 7.674 0.744 ( 2.205 7.358 6.851) 10.293 0.897 ( -1.288 1.237 -5.253) 5.548 0.927 ( 0.604 -5.377 -2.044) 5.784 0.970 ( 1.116 5.691 1.699) 6.043 1.056 ( -0.727 -2.542 1.786) 3.191 1.111 ( 0.010 2.736 0.338) 2.756 1.139 ( 0.809 1.111 -0.108) 1.379 1.218 ( -0.041 0.767 -4.322) 4.389 1.239 ( 1.349 0.282 -0.982) 1.692 1.273 ( 1.172 0.531 0.614) 1.426 1.317 ( 0.428 2.467 3.452) 4.264 1.355 ( -0.053 0.819 5.228) 5.292 1.368 ( 0.057 3.499 0.087) 3.500 1.445 ( -1.638 -0.668 0.124) 1.774 1.460 ( -1.333 4.964 0.344) 5.152 1.541 ( 0.635 -0.431 -2.765) 2.869 1.660 ( -1.923 -0.415 0.824) 2.133 1.810 ( 0.696 -6.699 0.215) 6.738 1.865 ( -0.570 -6.408 -1.074) 6.522 2.516 ( 0.530 -0.126 -5.935) 5.960 2.530 ( 0.150 -0.445 -0.188) 0.505 2.707 ( -0.599 0.525 2.516) 2.639 2.728 ( -0.122 0.573 1.278) 1.406 2.956 ( 1.810 -1.010 -0.717) 2.193 2.978 ( 2.322 -2.370 5.859) 6.733 3.106 ( 0.115 1.314 -3.311) 3.564 3.153 ( 0.616 0.429 0.269) 0.797 3.671 ( 0.852 1.467 -2.575) 3.083 3.745 ( -0.780 -1.157 1.461) 2.020 3.881 ( 0.722 0.894 2.835) 3.059 3.973 ( -1.235 -1.953 -4.271) 4.856 4.590 ( 0.004 -5.057 -0.648) 5.099 4.624 ( -0.639 -5.311 4.661) 7.095 4.701 ( 0.660 0.642 0.819) 1.232 4.757 ( 0.443 -1.243 2.617) 2.931 5.234 ( 0.007 1.914 -5.120) 5.466 5.282 ( -0.485 1.366 0.522) 1.541 5.363 ( -0.699 -4.375 5.384) 6.973 5.427 ( -1.501 -4.278 -2.871) 5.366 6.951 ( 1.255 1.322 -0.206) 1.835 6.995 ( 0.355 -1.008 4.025) 4.165 7.145 ( -0.098 4.706 2.116) 5.160 7.165 ( 0.085 3.950 -5.883) 7.086 8.218 ( -0.482 -1.479 -3.693) 4.007 8.251 ( -0.804 -2.501 3.651) 4.498 8.441 ( 1.201 2.826 -2.389) 3.890 8.491 ( 1.594 0.225 3.685) 4.021 9.893 ( 0.237 0.864 -6.223) 6.288 9.902 ( 0.048 1.248 -6.747) 6.862 9.933 ( -0.169 -0.730 6.351) 6.395 9.970 ( -0.613 -1.102 7.269) 7.378 12.278 ( 0.439 0.451 9.033) 9.055 12.367 ( -2.055 -2.091 -7.703) 8.242 12.564 ( 0.330 2.236 3.557) 4.214 12.572 ( 0.156 1.913 -6.072) 6.368 13.308 ( -0.677 3.784 -0.903) 3.949 13.319 ( -1.139 7.208 -3.538) 8.110 13.487 ( 4.099 -3.615 -3.803) 6.658 13.710 ( -2.094 -5.982 7.896) 10.125 18.631 ( 4.422 0.636 9.491) 10.489 18.735 ( 8.122 -3.053 -9.309) 12.726 19.211 ( -10.437 11.945 -18.036) 24.019 19.703 ( -20.710 -6.879 7.918) 23.215 20.226 ( 8.564 4.336 2.792) 9.997 20.678 ( 10.135 -9.744 -1.937) 14.193 20.699 ( -0.181 3.070 -5.521) 6.319 21.115 ( -1.954 -8.161 13.006) 15.479 23.135 ( 0.173 1.398 1.314) 1.926 23.146 ( -0.092 1.594 -0.910) 1.838 23.221 ( 0.452 -0.084 -2.468) 2.511 23.252 ( -0.370 -1.006 3.132) 3.311 ======================= Grid point 8 (8/54) ======================= q-point: (-0.23 0.22 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 7.352 -3.493 0.000) 8.140 0.323 ( 7.501 -10.233 0.000) 12.688 0.636 ( 14.852 -12.679 0.000) 19.527 0.787 ( -3.051 5.491 -0.000) 6.281 0.991 ( 1.494 0.443 -0.000) 1.559 1.010 ( -0.141 -2.096 0.000) 2.101 1.025 ( 0.384 -1.237 0.000) 1.295 1.085 ( -1.511 -1.172 0.000) 1.912 1.151 ( -1.900 -0.611 0.000) 1.996 1.173 ( 0.835 -2.435 0.000) 2.574 1.267 ( 1.112 -5.669 0.000) 5.777 1.315 ( -1.003 -3.215 0.000) 3.368 1.324 ( 1.970 -8.514 0.000) 8.739 1.390 ( 2.304 -6.753 0.000) 7.135 1.472 ( -0.514 0.201 -0.000) 0.551 1.494 ( -0.077 -0.450 0.000) 0.457 1.733 ( -3.850 0.742 -0.000) 3.921 1.789 ( 0.133 6.027 -0.000) 6.028 1.833 ( 0.092 6.622 -0.000) 6.623 1.919 ( -0.024 2.462 -0.000) 2.462 2.387 ( 2.940 0.326 -0.000) 2.958 2.655 ( -3.543 -0.485 0.000) 3.576 2.795 ( 0.403 2.479 -0.000) 2.512 3.063 ( -1.335 5.204 -0.000) 5.373 3.276 ( 1.856 2.723 -0.000) 3.295 3.301 ( -0.088 0.224 -0.000) 0.241 3.331 ( 0.394 -1.049 0.000) 1.120 3.445 ( -2.718 -3.746 0.000) 4.628 3.596 ( 11.103 8.697 -0.000) 14.104 3.677 ( -0.447 -0.391 0.000) 0.594 3.701 ( 1.061 0.235 -0.000) 1.086 3.869 ( 2.111 -0.677 0.000) 2.217 3.930 ( 3.115 6.332 -0.000) 7.057 4.237 ( -0.550 -7.473 0.000) 7.493 4.520 ( 5.502 6.542 -0.000) 8.548 4.894 ( 0.854 3.175 -0.000) 3.288 5.050 ( 0.568 3.241 -0.000) 3.290 5.091 ( -3.564 3.370 -0.000) 4.905 5.446 ( -0.605 -6.576 0.000) 6.604 5.630 ( 0.880 5.425 -0.000) 5.496 6.620 ( -0.411 -7.502 0.000) 7.514 6.953 ( 0.158 3.196 -0.000) 3.200 7.037 ( -3.865 -3.050 0.000) 4.923 7.383 ( -0.716 -0.401 0.000) 0.821 8.166 ( -1.180 0.465 -0.000) 1.269 8.284 ( -0.222 -1.568 0.000) 1.584 8.528 ( 0.880 -4.908 0.000) 4.987 8.692 ( 2.950 -0.874 0.000) 3.076 9.617 ( -0.353 0.429 -0.000) 0.556 9.722 ( 7.828 8.807 -0.000) 11.783 10.159 ( 1.572 0.254 -0.000) 1.592 10.322 ( -1.381 -1.902 0.000) 2.350 11.692 ( 0.499 -4.303 0.000) 4.332 11.940 ( 1.312 -0.696 0.000) 1.485 12.615 ( 0.226 -3.074 0.000) 3.082 13.166 ( -2.646 8.067 -0.000) 8.490 13.179 ( 0.777 -0.071 0.000) 0.780 13.405 ( -3.400 1.357 -0.000) 3.661 13.631 ( 0.349 0.477 -0.000) 0.591 13.839 ( -15.713 -15.834 0.000) 22.307 18.134 ( 3.181 1.193 -0.000) 3.397 18.409 ( -4.887 0.190 -0.000) 4.891 19.546 ( -3.807 -4.996 0.000) 6.281 20.010 ( -2.408 0.218 -0.000) 2.418 20.052 ( -3.360 -11.945 0.000) 12.409 20.211 ( 7.013 7.463 -0.000) 10.241 20.773 ( 31.871 25.849 -0.000) 41.035 20.970 ( 1.100 -8.393 0.000) 8.465 23.102 ( 0.016 1.458 -0.000) 1.458 23.165 ( -1.804 -2.165 0.000) 2.818 23.337 ( -1.742 -1.356 0.000) 2.207 23.382 ( 0.660 -0.777 0.000) 1.020 ======================= Grid point 9 (9/54) ======================= q-point: ( 0.03 -0.37 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -6.122 0.000 -3.529) 7.067 0.598 ( -4.127 -0.000 -5.473) 6.855 0.883 ( -1.537 0.000 2.029) 2.546 0.942 ( 1.911 0.000 3.536) 4.019 0.943 ( -1.842 -0.000 -5.544) 5.842 1.018 ( 1.695 -0.000 -2.135) 2.726 1.085 ( -0.663 0.000 0.721) 0.979 1.099 ( 1.486 -0.000 -7.250) 7.401 1.186 ( -0.127 -0.000 -1.514) 1.520 1.190 ( -3.130 0.000 -3.172) 4.457 1.224 ( 0.304 -0.000 -2.223) 2.244 1.309 ( -3.834 0.000 0.046) 3.834 1.324 ( -2.340 0.000 -0.723) 2.449 1.395 ( 0.215 -0.000 -0.566) 0.606 1.407 ( 0.135 0.000 2.745) 2.749 1.460 ( -0.918 0.000 2.754) 2.903 1.616 ( 3.995 -0.000 0.667) 4.050 1.654 ( -0.412 0.000 5.563) 5.578 1.897 ( -0.462 0.000 -0.030) 0.463 1.932 ( 1.094 -0.000 0.678) 1.287 2.531 ( -2.017 -0.000 -4.781) 5.189 2.566 ( 4.447 -0.000 2.729) 5.217 2.714 ( 2.721 0.000 10.457) 10.806 2.861 ( -1.584 0.000 9.994) 10.119 2.946 ( 0.150 -0.000 -2.040) 2.045 3.040 ( -4.450 0.000 3.225) 5.496 3.220 ( -0.909 0.000 4.071) 4.172 3.230 ( 0.591 0.000 5.308) 5.341 3.682 ( 3.055 -0.000 -0.552) 3.104 3.709 ( -2.147 -0.000 -2.679) 3.433 3.829 ( -1.642 -0.000 -1.947) 2.547 3.965 ( 2.966 -0.000 -3.110) 4.297 4.527 ( -3.415 -0.000 -8.491) 9.152 4.561 ( -0.428 -0.000 -9.166) 9.176 4.672 ( -2.076 0.000 -2.028) 2.902 4.833 ( -1.322 0.000 4.319) 4.517 5.205 ( -0.479 -0.000 -2.080) 2.134 5.228 ( 3.144 -0.000 -4.640) 5.604 5.351 ( -0.921 0.000 -0.181) 0.938 5.561 ( 0.542 0.000 5.850) 5.876 6.783 ( -0.564 -0.000 -11.492) 11.506 6.964 ( -2.467 0.000 -2.291) 3.366 7.054 ( 1.735 -0.000 -0.375) 1.775 7.266 ( 0.300 0.000 6.732) 6.739 8.168 ( 1.985 -0.000 -3.171) 3.741 8.260 ( -0.802 0.000 1.740) 1.916 8.527 ( 1.210 0.000 2.090) 2.415 8.585 ( -4.192 0.000 6.667) 7.876 9.753 ( 1.223 -0.000 -6.508) 6.622 9.833 ( 0.633 -0.000 -3.868) 3.919 10.031 ( -1.809 0.000 6.498) 6.745 10.078 ( -1.004 0.000 6.143) 6.224 12.163 ( -2.523 -0.000 -6.343) 6.827 12.239 ( 3.473 -0.000 -11.032) 11.566 12.495 ( 1.201 0.000 2.281) 2.578 12.778 ( 1.398 0.000 10.229) 10.324 13.209 ( 0.116 -0.000 -0.437) 0.452 13.296 ( 2.426 -0.000 2.218) 3.287 13.557 ( 2.816 -0.000 -7.605) 8.110 13.747 ( -6.348 0.000 4.941) 8.044 18.485 ( -2.061 -0.000 -9.115) 9.345 19.046 ( 21.155 -0.000 -18.494) 28.099 19.253 ( -15.223 0.000 10.765) 18.645 19.263 ( 11.465 0.000 16.573) 20.152 20.241 ( -6.309 0.000 -5.120) 8.125 20.568 ( 7.888 -0.000 1.637) 8.056 20.911 ( -0.150 -0.000 -10.594) 10.595 21.263 ( -11.951 0.000 10.896) 16.172 23.121 ( -0.695 0.000 -0.205) 0.724 23.126 ( -0.780 0.000 0.828) 1.137 23.190 ( 0.924 -0.000 -1.852) 2.070 23.321 ( -1.236 0.000 3.937) 4.127 ======================= Grid point 10 (10/54) ======================= q-point: ( 0.53 -0.37 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -1.754 1.815 6.994) 7.436 0.623 ( 0.325 4.596 3.014) 5.506 0.746 ( 0.126 -0.295 4.975) 4.986 0.997 ( -2.534 -0.509 2.291) 3.453 1.017 ( 0.038 -0.493 0.871) 1.002 1.043 ( -1.425 -0.896 0.771) 1.851 1.069 ( 0.052 1.522 0.697) 1.675 1.099 ( -2.148 1.687 2.314) 3.579 1.133 ( 1.228 0.140 1.541) 1.976 1.214 ( 2.597 1.278 0.639) 2.964 1.347 ( -1.936 1.613 -0.632) 2.598 1.398 ( -0.097 0.714 -1.348) 1.528 1.415 ( 0.523 0.548 -1.493) 1.674 1.422 ( 2.114 -2.996 -1.032) 3.809 1.501 ( -0.283 0.596 -1.948) 2.056 1.591 ( 0.859 0.564 0.765) 1.281 1.609 ( -0.234 -0.117 -1.052) 1.084 1.666 ( -0.906 -5.190 -1.162) 5.395 1.689 ( 1.449 4.690 -1.777) 5.221 1.858 ( -0.405 -0.597 -2.736) 2.829 2.478 ( -4.888 0.182 1.566) 5.136 2.572 ( 4.503 -1.466 0.187) 4.739 2.795 ( -1.203 -0.834 1.334) 1.981 2.980 ( 0.179 -0.101 0.754) 0.782 3.007 ( -1.258 -0.453 -15.626) 15.683 3.203 ( 1.708 1.094 -8.146) 8.395 3.323 ( -0.839 -0.005 -3.484) 3.583 3.354 ( 1.403 0.178 -6.398) 6.552 3.640 ( -1.627 -0.107 -0.101) 1.634 3.688 ( 0.546 -0.172 -1.659) 1.755 3.770 ( -2.606 -1.638 -0.195) 3.084 3.837 ( -0.310 0.295 9.002) 9.012 4.180 ( -0.686 0.820 12.682) 12.727 4.455 ( 1.531 2.561 8.004) 8.542 4.544 ( -0.069 2.357 0.731) 2.469 4.858 ( -0.500 0.446 -1.520) 1.661 4.988 ( 0.801 -1.725 2.763) 3.354 5.056 ( 0.815 -0.146 4.643) 4.716 5.487 ( -0.661 -2.803 -3.073) 4.211 5.539 ( 0.642 3.091 -2.999) 4.355 6.823 ( -0.237 0.460 7.352) 7.370 6.906 ( 0.033 -0.806 1.968) 2.127 7.023 ( 0.047 -0.219 -0.382) 0.443 7.363 ( 0.499 0.507 -1.440) 1.607 8.146 ( -1.012 -1.545 0.542) 1.924 8.331 ( 0.518 0.917 1.775) 2.064 8.531 ( -0.567 -0.360 -5.963) 6.001 8.726 ( 0.675 1.973 -3.556) 4.122 9.648 ( -0.416 -0.880 4.140) 4.253 9.718 ( -1.246 -0.263 1.556) 2.011 10.148 ( -0.519 0.398 -3.015) 3.085 10.254 ( 0.857 0.768 -6.307) 6.411 11.855 ( -0.176 0.416 8.419) 8.431 12.116 ( 0.810 1.095 10.413) 10.502 12.656 ( -0.618 0.607 -4.620) 4.700 12.893 ( 0.145 -2.320 -4.735) 5.275 13.249 ( -0.431 -1.444 4.345) 4.599 13.342 ( 0.810 -0.384 0.865) 1.246 13.567 ( -3.659 -6.066 -3.164) 7.759 13.797 ( 5.498 6.778 -5.318) 10.220 18.361 ( 1.323 -1.933 9.983) 10.254 18.413 ( 1.556 -0.465 13.288) 13.387 19.468 ( -4.905 0.588 -10.191) 11.326 19.693 ( 6.546 -0.839 -13.482) 15.011 20.326 ( -0.637 -3.695 8.320) 9.126 20.379 ( 0.655 7.308 9.762) 12.212 20.803 ( -14.631 -12.219 -1.848) 19.152 21.117 ( 7.673 14.085 -4.622) 16.692 23.073 ( 0.511 -0.242 1.159) 1.289 23.184 ( 0.521 0.451 -0.101) 0.696 23.296 ( -0.742 -1.287 -2.596) 2.991 23.373 ( 0.179 1.236 -3.049) 3.295 ======================= Grid point 11 (11/54) ======================= q-point: (-0.21 0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 -5.603 -10.547) 11.943 0.362 ( 0.000 -10.470 -6.039) 12.087 0.554 ( 0.000 -14.059 -8.958) 16.670 0.897 ( -0.000 5.988 -4.780) 7.662 0.991 ( -0.000 0.272 -1.531) 1.555 1.030 ( 0.000 -1.664 -1.209) 2.057 1.056 ( -0.000 -0.147 -2.803) 2.807 1.086 ( 0.000 -1.174 0.871) 1.462 1.164 ( 0.000 -2.391 0.030) 2.391 1.193 ( 0.000 -2.791 -1.086) 2.995 1.233 ( 0.000 -0.722 -0.158) 0.739 1.285 ( 0.000 -9.985 1.503) 10.098 1.365 ( -0.000 -0.762 -2.329) 2.451 1.374 ( 0.000 -11.217 -0.856) 11.250 1.454 ( 0.000 0.603 2.186) 2.268 1.482 ( 0.000 -0.298 1.042) 1.084 1.734 ( -0.000 4.341 4.007) 5.908 1.743 ( -0.000 0.965 2.154) 2.361 1.841 ( -0.000 7.141 -0.048) 7.141 1.903 ( -0.000 3.755 1.082) 3.908 2.376 ( -0.000 0.158 -2.141) 2.147 2.732 ( -0.000 5.505 -1.058) 5.606 2.758 ( -0.000 2.633 2.336) 3.520 2.983 ( 0.000 -0.133 6.194) 6.196 3.040 ( 0.000 2.091 10.918) 11.117 3.210 ( 0.000 -4.788 12.586) 13.466 3.297 ( 0.000 -0.572 5.138) 5.169 3.372 ( 0.000 -0.637 3.280) 3.341 3.589 ( -0.000 -0.070 -7.604) 7.604 3.613 ( -0.000 1.887 -3.260) 3.767 3.760 ( -0.000 1.318 2.687) 2.992 3.850 ( -0.000 1.693 -9.419) 9.570 4.158 ( -0.000 2.140 -13.663) 13.830 4.376 ( 0.000 -5.427 -9.715) 11.128 4.482 ( -0.000 1.202 -2.576) 2.843 4.853 ( -0.000 2.455 2.897) 3.798 5.101 ( -0.000 1.429 -4.716) 4.928 5.135 ( -0.000 4.236 -1.715) 4.570 5.427 ( 0.000 -5.523 2.121) 5.917 5.599 ( -0.000 5.518 2.143) 5.919 6.682 ( 0.000 -6.775 -5.341) 8.627 6.995 ( -0.000 3.026 -3.660) 4.749 6.998 ( 0.000 -4.965 4.200) 6.503 7.364 ( 0.000 -0.857 2.263) 2.420 8.171 ( -0.000 2.299 0.086) 2.300 8.293 ( 0.000 -2.444 -0.481) 2.491 8.510 ( -0.000 2.026 4.418) 4.860 8.683 ( 0.000 -2.587 0.906) 2.742 9.638 ( -0.000 1.072 -5.671) 5.771 9.670 ( -0.000 -0.057 -3.351) 3.352 10.115 ( 0.000 -0.532 2.668) 2.721 10.236 ( 0.000 -2.875 6.957) 7.527 11.864 ( -0.000 5.080 -9.109) 10.430 12.119 ( -0.000 1.431 -13.896) 13.970 12.589 ( 0.000 -2.146 2.224) 3.091 12.998 ( 0.000 2.515 8.870) 9.219 13.352 ( -0.000 6.171 -7.779) 9.929 13.422 ( 0.000 0.678 2.328) 2.425 13.574 ( -0.000 4.599 1.512) 4.842 13.733 ( 0.000 -21.157 19.017) 28.448 18.456 ( -0.000 0.226 -0.090) 0.243 18.914 ( -0.000 28.979 -25.157) 38.375 19.561 ( -0.000 18.709 -1.916) 18.807 19.950 ( 0.000 -10.252 9.190) 13.768 20.083 ( -0.000 1.210 -4.166) 4.338 20.166 ( 0.000 -3.031 -1.485) 3.376 20.450 ( -0.000 5.117 -18.192) 18.898 20.961 ( 0.000 -11.282 2.548) 11.566 23.103 ( -0.000 0.011 -0.227) 0.228 23.190 ( 0.000 -0.790 -0.284) 0.839 23.276 ( 0.000 -5.688 6.246) 8.448 23.329 ( 0.000 0.793 2.178) 2.318 ======================= Grid point 12 (12/54) ======================= q-point: ( 0.29 0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 8.631 9.842) 13.090 0.529 ( -0.000 5.691 8.850) 10.522 0.773 ( -0.000 5.436 10.645) 11.953 0.950 ( 0.000 -5.098 0.000) 5.098 1.006 ( -0.000 1.331 -1.617) 2.094 1.061 ( 0.000 -0.392 0.310) 0.500 1.069 ( 0.000 0.511 1.706) 1.781 1.148 ( -0.000 3.873 -0.877) 3.971 1.165 ( 0.000 -0.893 6.413) 6.475 1.220 ( -0.000 3.130 1.206) 3.354 1.260 ( -0.000 7.098 -0.604) 7.124 1.271 ( 0.000 -0.184 3.225) 3.230 1.359 ( -0.000 -1.810 -5.323) 5.623 1.383 ( -0.000 9.204 -0.348) 9.211 1.428 ( -0.000 0.781 1.894) 2.048 1.462 ( -0.000 2.202 -0.370) 2.232 1.632 ( -0.000 -1.318 -5.143) 5.309 1.697 ( 0.000 -0.884 -1.918) 2.112 1.820 ( 0.000 -6.641 -1.403) 6.788 1.888 ( 0.000 -5.971 -0.514) 5.993 2.470 ( 0.000 -0.964 6.587) 6.657 2.660 ( 0.000 -5.216 -6.639) 8.443 2.671 ( -0.000 -1.315 -5.684) 5.835 2.889 ( -0.000 -0.691 -4.621) 4.672 2.915 ( 0.000 -0.317 0.744) 0.809 2.935 ( -0.000 6.056 -9.299) 11.097 3.202 ( -0.000 0.602 -3.950) 3.995 3.220 ( -0.000 -0.150 -7.455) 7.457 3.682 ( -0.000 0.521 1.263) 1.366 3.729 ( 0.000 -1.768 0.989) 2.026 3.771 ( 0.000 0.221 6.356) 6.360 3.996 ( 0.000 -2.452 3.423) 4.210 4.432 ( 0.000 -2.380 11.342) 11.589 4.552 ( 0.000 -3.555 3.355) 4.889 4.592 ( 0.000 1.746 9.264) 9.427 4.772 ( -0.000 -0.589 -4.185) 4.227 5.208 ( 0.000 0.825 4.431) 4.507 5.220 ( 0.000 -5.339 6.016) 8.044 5.363 ( -0.000 3.025 -3.946) 4.972 5.534 ( 0.000 -5.132 -3.792) 6.381 6.832 ( -0.000 4.275 8.139) 9.193 6.949 ( -0.000 3.739 -0.992) 3.869 7.080 ( 0.000 -0.586 3.533) 3.582 7.298 ( -0.000 1.730 -4.294) 4.630 8.184 ( 0.000 -3.159 1.796) 3.634 8.332 ( -0.000 2.715 3.671) 4.566 8.369 ( 0.000 -2.947 -7.517) 8.075 8.588 ( -0.000 4.260 -6.769) 7.998 9.774 ( 0.000 -0.810 6.432) 6.483 9.798 ( 0.000 -0.783 8.401) 8.437 10.033 ( -0.000 1.132 -5.068) 5.193 10.071 ( -0.000 1.306 -8.258) 8.361 12.065 ( 0.000 -2.445 9.798) 10.099 12.377 ( 0.000 0.369 9.931) 9.938 12.518 ( -0.000 0.477 -4.452) 4.477 12.794 ( -0.000 -0.802 -10.142) 10.174 13.362 ( -0.000 2.834 -2.820) 3.998 13.467 ( -0.000 13.311 -7.819) 15.438 13.478 ( 0.000 -6.378 0.922) 6.445 13.572 ( 0.000 -4.295 4.555) 6.261 18.481 ( 0.000 -0.140 2.723) 2.727 18.867 ( -0.000 -3.002 -11.608) 11.990 19.697 ( -0.000 13.109 -14.553) 19.587 19.820 ( 0.000 -19.932 9.659) 22.149 20.174 ( -0.000 1.698 -0.585) 1.796 20.256 ( 0.000 -13.854 11.138) 17.776 20.813 ( 0.000 -4.940 15.700) 16.458 20.879 ( -0.000 9.357 -5.204) 10.707 23.112 ( -0.000 0.703 0.680) 0.978 23.180 ( -0.000 4.860 -2.652) 5.536 23.207 ( 0.000 -0.182 1.449) 1.461 23.274 ( -0.000 -1.022 -2.853) 3.031 ======================= Grid point 13 (13/54) ======================= q-point: (-0.45 0.45 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.160 -2.899 0.000) 3.615 0.622 ( 1.323 -6.508 0.000) 6.641 0.642 ( -1.661 1.896 -0.000) 2.521 0.988 ( 4.791 1.671 -0.000) 5.074 1.002 ( 0.669 0.563 -0.000) 0.874 1.034 ( 0.472 0.457 -0.000) 0.657 1.062 ( 0.338 -1.599 0.000) 1.634 1.066 ( -0.257 -3.222 0.000) 3.233 1.116 ( -1.718 0.126 -0.000) 1.723 1.205 ( -2.526 -1.411 0.000) 2.894 1.356 ( 1.848 0.099 0.000) 1.851 1.407 ( 0.882 -4.812 0.000) 4.892 1.432 ( -2.402 4.538 -0.000) 5.134 1.441 ( -0.467 0.705 -0.000) 0.846 1.520 ( 0.228 -0.460 0.000) 0.513 1.586 ( -0.850 -1.479 0.000) 1.706 1.622 ( 0.136 -0.186 0.000) 0.231 1.680 ( 1.290 6.097 -0.000) 6.232 1.709 ( -1.682 -4.599 0.000) 4.897 1.888 ( 0.422 0.519 -0.000) 0.669 2.459 ( 4.936 0.103 0.000) 4.937 2.567 ( -5.055 0.504 -0.000) 5.080 2.778 ( 0.732 0.564 -0.000) 0.924 2.958 ( -0.985 0.505 -0.000) 1.107 3.285 ( 2.897 1.560 -0.000) 3.290 3.288 ( -0.262 -0.002 -0.000) 0.262 3.344 ( 0.302 0.212 -0.000) 0.369 3.441 ( -2.820 -1.117 0.000) 3.033 3.612 ( 3.113 1.880 -0.000) 3.637 3.668 ( 0.026 0.651 -0.000) 0.651 3.738 ( 0.627 -1.030 0.000) 1.206 3.889 ( 2.163 1.374 -0.000) 2.562 3.926 ( 0.456 -1.813 0.000) 1.869 4.351 ( -2.191 -3.687 0.000) 4.289 4.537 ( -0.003 -2.738 0.000) 2.738 4.875 ( 0.563 -0.495 0.000) 0.750 4.960 ( -1.213 2.126 -0.000) 2.447 5.002 ( -0.422 0.198 -0.000) 0.466 5.522 ( 1.490 4.669 -0.000) 4.901 5.574 ( -1.410 -5.107 0.000) 5.298 6.738 ( 0.182 0.807 -0.000) 0.827 6.884 ( -0.040 -0.402 0.000) 0.404 7.028 ( -0.127 0.726 -0.000) 0.737 7.379 ( -0.951 -0.881 0.000) 1.297 8.138 ( 1.482 2.684 -0.000) 3.065 8.308 ( -1.450 -1.893 0.000) 2.384 8.599 ( 0.641 0.402 -0.000) 0.756 8.765 ( -0.382 -2.822 0.000) 2.847 9.603 ( 0.678 1.189 -0.000) 1.369 9.705 ( 1.506 0.326 -0.000) 1.541 10.182 ( 1.006 0.033 0.000) 1.006 10.330 ( -1.246 -1.009 0.000) 1.603 11.756 ( 0.243 -0.024 0.000) 0.244 11.987 ( -0.769 -2.314 0.000) 2.438 12.707 ( 0.913 -1.240 0.000) 1.540 12.951 ( -0.475 3.943 -0.000) 3.972 13.195 ( 0.697 0.122 -0.000) 0.708 13.333 ( -1.134 0.732 -0.000) 1.350 13.605 ( 4.733 6.935 -0.000) 8.396 13.859 ( -7.603 -6.744 0.000) 10.163 18.190 ( 5.515 1.216 -0.000) 5.647 18.308 ( -6.378 -1.124 0.000) 6.476 19.577 ( -1.523 -2.200 0.000) 2.675 19.961 ( -1.163 0.688 -0.000) 1.351 20.100 ( 6.422 10.895 -0.000) 12.647 20.290 ( -5.576 -12.633 0.000) 13.809 20.823 ( 14.910 12.131 -0.000) 19.222 21.168 ( -7.359 -14.417 0.000) 16.186 23.061 ( -0.638 0.328 -0.000) 0.717 23.186 ( -0.593 -0.570 0.000) 0.823 23.326 ( 1.013 1.620 -0.000) 1.910 23.408 ( -0.495 -1.281 0.000) 1.373 ======================= Grid point 14 (14/54) ======================= q-point: ( 0.05 0.45 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 2.789 0.000 4.440) 5.243 0.685 ( -1.720 0.000 1.122) 2.053 0.839 ( 0.525 -0.000 0.484) 0.714 0.858 ( -1.419 -0.000 -3.537) 3.811 1.016 ( 1.038 -0.000 -0.255) 1.069 1.045 ( -1.981 0.000 0.440) 2.029 1.125 ( 0.286 0.000 3.850) 3.860 1.130 ( -0.212 -0.000 -1.765) 1.778 1.216 ( 2.406 -0.000 -1.488) 2.829 1.251 ( -0.704 0.000 0.456) 0.839 1.303 ( 1.379 -0.000 -6.078) 6.233 1.316 ( -0.429 0.000 6.531) 6.545 1.330 ( 3.281 -0.000 0.977) 3.424 1.366 ( 0.566 0.000 3.245) 3.294 1.398 ( -1.165 -0.000 -1.460) 1.868 1.403 ( -2.752 0.000 0.492) 2.795 1.569 ( 1.909 -0.000 -2.242) 2.945 1.618 ( -2.953 0.000 1.080) 3.144 1.900 ( 0.972 -0.000 0.299) 1.017 1.918 ( -0.907 0.000 -0.604) 1.090 2.532 ( 0.357 -0.000 -4.970) 4.983 2.535 ( -0.036 0.000 1.049) 1.050 2.685 ( -0.553 -0.000 -6.058) 6.084 2.689 ( -0.924 0.000 9.059) 9.106 2.999 ( 1.645 -0.000 -2.215) 2.759 3.018 ( -0.351 0.000 3.666) 3.682 3.152 ( 1.913 -0.000 -0.302) 1.937 3.161 ( 0.650 -0.000 -0.582) 0.873 3.686 ( 2.043 -0.000 -3.289) 3.872 3.727 ( -2.074 0.000 2.765) 3.456 3.905 ( 2.326 0.000 2.907) 3.723 3.953 ( -2.587 -0.000 -3.818) 4.612 4.650 ( -0.322 -0.000 -0.765) 0.830 4.653 ( -0.499 0.000 1.864) 1.930 4.742 ( 1.332 0.000 4.504) 4.697 4.765 ( -0.916 -0.000 -1.748) 1.974 5.231 ( 1.913 -0.000 -0.565) 1.995 5.262 ( -0.998 -0.000 -2.002) 2.237 5.417 ( 0.072 0.000 6.427) 6.427 5.439 ( -1.946 -0.000 -4.956) 5.324 6.980 ( 2.213 0.000 3.728) 4.335 7.020 ( -2.036 -0.000 -4.994) 5.393 7.063 ( 1.790 0.000 9.140) 9.313 7.093 ( -1.153 -0.000 -7.770) 7.856 8.219 ( -0.174 -0.000 -2.530) 2.536 8.236 ( -1.923 0.000 2.602) 3.236 8.479 ( 3.616 -0.000 -2.370) 4.324 8.517 ( -0.191 0.000 2.802) 2.809 9.884 ( 0.408 -0.000 -6.795) 6.807 9.893 ( -0.306 0.000 3.185) 3.199 9.942 ( 0.714 -0.000 -2.755) 2.845 9.963 ( -1.235 0.000 6.741) 6.853 12.290 ( 0.957 0.000 4.502) 4.603 12.325 ( -2.758 0.000 -2.995) 4.071 12.548 ( 0.517 -0.000 -10.557) 10.569 12.552 ( 0.215 0.000 8.097) 8.100 13.227 ( 0.761 0.000 1.236) 1.452 13.248 ( -1.552 -0.000 -2.050) 2.572 13.628 ( 5.219 -0.000 -5.981) 7.938 13.716 ( -4.001 0.000 7.076) 8.129 18.731 ( 7.470 0.000 13.644) 15.555 18.897 ( -9.618 -0.000 -16.952) 19.490 19.013 ( 15.885 -0.000 -11.615) 19.678 19.364 ( -21.138 0.000 11.340) 23.987 20.334 ( 8.837 -0.000 3.790) 9.615 20.494 ( -7.686 0.000 -5.127) 9.239 21.054 ( 8.059 -0.000 -8.567) 11.762 21.162 ( -3.691 0.000 12.360) 12.899 23.123 ( 0.169 0.000 0.349) 0.388 23.124 ( -0.033 0.000 0.349) 0.350 23.236 ( 0.868 -0.000 -3.699) 3.800 23.252 ( -0.747 0.000 3.699) 3.773 ======================= Grid point 15 (15/54) ======================= q-point: ( 0.31 -0.14 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -6.914 2.985 9.275) 11.948 0.396 ( -3.978 7.591 6.310) 10.642 0.683 ( -11.207 11.022 4.520) 16.355 0.865 ( 2.290 -4.964 5.380) 7.670 1.013 ( -1.282 0.514 1.014) 1.713 1.026 ( 0.075 1.227 2.319) 2.625 1.058 ( 0.486 0.273 1.766) 1.852 1.076 ( 0.546 0.902 -0.248) 1.083 1.155 ( 1.019 0.906 0.388) 1.418 1.191 ( -0.212 2.687 1.468) 3.069 1.250 ( -0.648 4.021 -0.859) 4.163 1.283 ( -0.324 7.700 -1.491) 7.850 1.363 ( -0.460 5.123 1.533) 5.367 1.391 ( -1.316 5.554 0.330) 5.717 1.455 ( 0.083 -0.142 -1.615) 1.624 1.483 ( -0.141 0.279 -0.900) 0.953 1.708 ( 3.204 -1.218 -1.903) 3.921 1.739 ( -0.302 -3.885 -3.822) 5.458 1.838 ( 0.367 -6.545 -0.213) 6.559 1.905 ( -0.047 -3.735 -1.035) 3.876 2.404 ( -2.797 -0.076 1.953) 3.412 2.688 ( 3.818 -1.859 0.544) 4.281 2.809 ( -1.953 -3.760 1.072) 4.370 2.996 ( -2.232 -3.201 -12.531) 13.124 3.035 ( 0.707 -1.708 -7.111) 7.347 3.196 ( 1.021 3.210 -10.510) 11.036 3.301 ( -0.314 0.769 -4.488) 4.565 3.362 ( 0.954 0.938 -4.566) 4.758 3.605 ( -1.674 0.185 0.200) 1.696 3.689 ( -4.868 -2.963 4.230) 7.097 3.759 ( -0.249 -0.843 -3.067) 3.191 3.852 ( -0.233 -1.556 9.306) 9.438 4.177 ( -1.946 -2.702 13.410) 13.818 4.372 ( 0.201 5.091 9.888) 11.123 4.523 ( -3.735 -3.879 1.117) 5.500 4.866 ( -1.151 -2.423 -2.644) 3.767 5.094 ( 1.271 -2.922 3.116) 4.457 5.117 ( 1.150 -3.873 3.563) 5.387 5.423 ( 0.428 5.268 -2.013) 5.655 5.601 ( -0.320 -5.172 -2.597) 5.796 6.682 ( 0.058 7.294 5.573) 9.179 6.980 ( 0.656 2.572 -0.143) 2.658 7.003 ( 0.057 -0.919 1.211) 1.521 7.361 ( 0.113 0.286 -1.888) 1.913 8.168 ( 0.476 -1.087 0.049) 1.188 8.290 ( 0.072 2.369 0.291) 2.388 8.528 ( -1.186 -1.792 -2.955) 3.654 8.677 ( -0.335 2.400 -1.616) 2.913 9.659 ( 0.432 -0.275 3.944) 3.977 9.714 ( -5.124 -3.511 1.138) 6.315 10.121 ( -0.806 0.567 -3.146) 3.297 10.229 ( 0.532 2.685 -6.454) 7.011 11.864 ( -0.047 -4.277 9.768) 10.663 12.098 ( 1.566 0.914 12.720) 12.848 12.590 ( -0.055 2.576 -2.373) 3.503 12.991 ( 0.843 -2.597 -8.819) 9.232 13.337 ( 1.730 -4.731 6.176) 7.970 13.393 ( 2.205 -1.071 0.102) 2.453 13.559 ( 4.816 9.880 -6.829) 12.940 13.699 ( -1.548 5.835 -6.573) 8.924 18.419 ( 3.484 0.057 1.248) 3.701 18.724 ( 16.248 -18.082 34.568) 42.260 19.375 ( 1.606 3.033 -11.290) 11.800 19.825 ( 8.411 3.472 -10.441) 13.849 20.117 ( -3.114 6.874 2.406) 7.921 20.432 ( -3.904 -4.921 14.259) 15.581 20.758 ( -26.896 -20.349 -1.005) 33.741 20.941 ( -0.048 8.391 -2.561) 8.773 23.104 ( -0.052 -0.895 0.205) 0.920 23.167 ( 1.738 1.967 0.204) 2.633 23.274 ( 0.377 4.616 -4.465) 6.434 23.347 ( -1.659 -0.830 -2.409) 3.041 ======================= Grid point 16 (16/54) ======================= q-point: (-0.19 -0.14 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -2.815 -6.951 -8.068) 11.015 0.577 ( -3.947 -5.076 -8.701) 10.819 0.826 ( -4.953 -4.323 -8.210) 10.517 0.936 ( 0.567 3.451 -0.729) 3.573 1.005 ( 0.350 -2.424 2.676) 3.628 1.049 ( 1.119 0.942 0.051) 1.464 1.090 ( -1.966 -0.932 -1.901) 2.889 1.148 ( 0.529 -2.240 -1.499) 2.746 1.165 ( -0.100 0.695 -4.784) 4.835 1.223 ( 0.271 -4.920 -1.474) 5.143 1.251 ( -0.094 -4.897 0.046) 4.898 1.272 ( 0.081 -0.931 -1.901) 2.118 1.348 ( -0.037 -2.472 2.908) 3.817 1.404 ( -1.084 -2.723 1.936) 3.512 1.422 ( 0.623 -1.305 -1.217) 1.890 1.463 ( -0.305 -2.709 0.627) 2.798 1.636 ( -0.343 1.349 5.110) 5.296 1.671 ( 2.598 0.850 1.607) 3.171 1.820 ( -0.081 6.767 1.033) 6.846 1.886 ( 0.324 5.641 0.798) 5.706 2.486 ( -1.542 0.861 -5.511) 5.787 2.640 ( 2.117 0.192 3.798) 4.353 2.692 ( -1.492 4.077 10.205) 11.090 2.876 ( 0.149 2.265 -1.740) 2.861 2.905 ( 0.483 -2.984 7.989) 8.542 2.991 ( -3.996 -2.681 4.128) 6.340 3.202 ( 0.079 0.288 4.142) 4.153 3.222 ( -0.222 0.328 6.811) 6.823 3.680 ( -0.117 0.314 -2.255) 2.280 3.728 ( 0.650 -0.143 -0.252) 0.712 3.779 ( -1.040 1.008 -5.034) 5.238 3.992 ( 0.503 1.616 -2.940) 3.392 4.444 ( -1.247 2.979 -10.883) 11.352 4.559 ( -0.376 2.133 -3.961) 4.515 4.593 ( -0.642 -0.187 -7.197) 7.228 4.792 ( -1.713 0.779 3.695) 4.147 5.182 ( 2.108 2.491 -5.053) 6.015 5.225 ( 0.019 2.640 -5.712) 6.293 5.361 ( 0.141 -2.674 3.829) 4.673 5.524 ( 0.853 4.667 4.389) 6.463 6.839 ( -0.687 -4.749 -8.330) 9.613 6.960 ( -1.117 -3.073 0.458) 3.301 7.075 ( 0.557 0.584 -3.385) 3.480 7.297 ( 0.107 -1.773 4.327) 4.678 8.181 ( 0.339 2.213 -1.616) 2.761 8.296 ( 1.636 -2.731 0.558) 3.232 8.426 ( -3.622 3.168 3.745) 6.098 8.592 ( -0.302 -2.962 5.992) 6.691 9.772 ( 0.370 0.231 -6.235) 6.250 9.807 ( -0.860 1.299 -6.993) 7.165 10.031 ( 0.031 -1.237 5.212) 5.357 10.074 ( -0.321 -1.039 7.876) 7.951 12.071 ( -0.700 2.487 -9.806) 10.140 12.355 ( 1.973 -1.818 -10.026) 10.379 12.516 ( 0.254 -0.469 4.251) 4.284 12.790 ( 0.464 0.687 9.918) 9.953 13.338 ( 2.009 -2.064 1.799) 3.396 13.414 ( 3.239 -11.366 5.561) 13.062 13.512 ( -0.587 6.306 -5.741) 8.549 13.604 ( -3.703 2.617 2.171) 5.027 18.477 ( -0.234 -0.645 -4.662) 4.712 18.959 ( -8.609 4.236 9.835) 13.740 19.439 ( 25.563 9.478 -14.663) 30.957 19.567 ( 12.385 -6.693 13.063) 19.204 20.169 ( -6.777 -5.193 -2.511) 8.900 20.667 ( -18.393 14.397 -3.625) 23.637 20.780 ( 1.198 -0.945 -3.054) 3.414 20.892 ( -1.963 -0.440 -1.844) 2.729 23.113 ( -0.126 -0.333 -0.694) 0.780 23.169 ( 0.838 -3.304 0.707) 3.481 23.212 ( -0.205 -1.011 0.202) 1.051 23.285 ( -1.073 0.996 3.176) 3.498 ======================= Grid point 17 (17/54) ======================= q-point: ( 0.07 0.27 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 4.987 0.000 6.612) 8.282 0.517 ( 4.348 0.000 8.538) 9.581 0.777 ( 5.510 0.000 9.734) 11.185 0.972 ( -1.287 -0.000 -3.072) 3.331 0.988 ( -3.321 0.000 1.122) 3.506 1.052 ( -1.669 0.000 2.306) 2.847 1.081 ( 0.234 -0.000 -1.325) 1.346 1.104 ( 0.663 0.000 3.024) 3.096 1.127 ( 3.205 -0.000 2.620) 4.140 1.188 ( -0.217 0.000 4.536) 4.542 1.228 ( -0.188 0.000 1.980) 1.989 1.263 ( 0.761 -0.000 0.336) 0.831 1.286 ( 1.492 0.000 2.328) 2.765 1.398 ( 1.221 -0.000 -4.578) 4.738 1.407 ( -0.822 0.000 2.323) 2.464 1.449 ( 0.009 -0.000 -1.894) 1.894 1.648 ( 0.307 -0.000 -6.033) 6.041 1.681 ( -2.641 0.000 -1.554) 3.065 1.891 ( 0.144 -0.000 -0.614) 0.631 1.949 ( -0.654 0.000 -0.610) 0.895 2.496 ( 1.474 0.000 7.161) 7.311 2.641 ( -3.475 -0.000 -6.306) 7.200 2.762 ( -2.168 -0.000 -13.220) 13.396 2.841 ( 1.364 -0.000 -8.283) 8.395 2.938 ( 5.268 -0.000 -1.698) 5.535 2.940 ( 0.690 0.000 2.380) 2.479 3.202 ( 0.822 -0.000 -4.010) 4.093 3.229 ( 0.551 -0.000 -7.457) 7.477 3.682 ( 0.706 0.000 2.085) 2.202 3.728 ( -1.669 0.000 0.190) 1.680 3.796 ( 1.647 0.000 3.670) 4.023 4.007 ( -1.455 0.000 3.333) 3.637 4.479 ( 1.604 0.000 11.218) 11.332 4.563 ( -0.493 0.000 10.218) 10.230 4.635 ( 1.834 0.000 3.540) 3.987 4.803 ( 1.694 -0.000 -4.612) 4.914 5.197 ( 0.259 0.000 2.160) 2.176 5.276 ( -1.872 0.000 5.288) 5.610 5.336 ( 0.559 -0.000 -1.353) 1.464 5.582 ( -1.269 -0.000 -4.501) 4.676 6.779 ( -0.066 0.000 10.607) 10.607 6.918 ( 2.211 -0.000 1.700) 2.789 7.076 ( -0.616 0.000 1.126) 1.283 7.270 ( -0.125 -0.000 -6.058) 6.060 8.218 ( -3.181 0.000 3.705) 4.883 8.256 ( -0.290 0.000 -0.321) 0.432 8.503 ( 3.943 -0.000 -6.514) 7.615 8.517 ( 2.072 -0.000 -5.090) 5.495 9.775 ( -0.941 0.000 6.545) 6.613 9.822 ( 1.361 0.000 6.348) 6.492 10.018 ( -0.226 -0.000 -5.437) 5.441 10.062 ( 0.660 -0.000 -7.124) 7.154 12.130 ( 1.016 0.000 7.249) 7.320 12.322 ( -4.650 0.000 7.807) 9.086 12.509 ( -0.291 -0.000 -2.465) 2.482 12.796 ( -0.595 -0.000 -11.017) 11.033 13.213 ( -0.226 0.000 -0.167) 0.281 13.349 ( -3.099 0.000 -2.820) 4.190 13.599 ( -1.510 0.000 8.412) 8.547 13.627 ( 5.965 -0.000 -4.193) 7.291 18.474 ( -0.681 0.000 4.511) 4.563 19.006 ( 10.307 -0.000 -12.563) 16.250 19.434 ( -11.231 0.000 -11.215) 15.872 19.590 ( -30.221 0.000 10.006) 31.834 20.124 ( 5.297 -0.000 2.539) 5.874 20.701 ( -6.073 0.000 -0.150) 6.075 20.887 ( 2.225 0.000 12.729) 12.922 20.950 ( 21.952 -0.000 -7.099) 23.072 23.109 ( 0.502 -0.000 0.426) 0.659 23.111 ( 0.784 -0.000 -0.237) 0.819 23.205 ( -0.577 0.000 1.894) 1.980 23.298 ( 1.067 -0.000 -3.445) 3.606 ======================= Grid point 18 (18/54) ======================= q-point: (-0.43 0.27 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 2.159 -5.306 -8.077) 9.902 0.614 ( 1.262 -10.979 -2.855) 11.415 0.764 ( -1.641 2.956 -5.217) 6.217 0.908 ( 5.006 -8.015 -3.273) 10.001 0.998 ( 1.566 1.357 -1.483) 2.548 1.032 ( -0.217 1.572 -1.052) 1.904 1.079 ( -0.498 -2.285 -1.288) 2.670 1.087 ( -0.307 0.308 0.214) 0.485 1.164 ( -1.872 -0.125 -0.593) 1.968 1.243 ( -0.450 -1.585 -0.212) 1.662 1.300 ( 2.620 -2.074 -0.269) 3.353 1.383 ( 1.046 0.287 0.542) 1.213 1.426 ( -0.571 0.728 1.811) 2.034 1.483 ( -2.723 -1.492 1.007) 3.265 1.497 ( -0.398 -1.827 2.601) 3.203 1.600 ( 0.586 1.206 1.073) 1.717 1.615 ( -1.286 2.395 -0.509) 2.766 1.651 ( 0.775 -0.031 -0.036) 0.776 1.717 ( -1.318 -2.269 2.010) 3.305 1.846 ( 0.645 1.921 2.677) 3.357 2.399 ( 3.086 0.417 -2.015) 3.709 2.637 ( -2.337 2.530 0.831) 3.543 2.749 ( 3.413 1.873 1.933) 4.347 2.976 ( -0.178 -0.451 8.161) 8.175 2.998 ( -0.071 1.051 4.234) 4.363 3.253 ( -3.122 -2.178 6.809) 7.801 3.309 ( 0.430 0.051 5.321) 5.338 3.381 ( -0.964 -0.585 7.096) 7.185 3.604 ( 1.807 0.371 1.489) 2.371 3.657 ( 4.544 0.527 -6.697) 8.111 3.729 ( 0.064 1.503 0.645) 1.637 3.824 ( 0.951 0.615 -6.914) 7.006 4.164 ( 0.759 -2.081 -13.163) 13.348 4.495 ( -2.086 -6.437 -6.644) 9.483 4.542 ( 0.116 -6.082 -0.624) 6.115 4.844 ( 0.762 -1.322 1.545) 2.171 5.012 ( -1.485 4.731 -2.179) 5.416 5.078 ( -1.201 -0.023 -5.391) 5.523 5.471 ( 0.847 5.872 1.987) 6.256 5.554 ( -0.731 -6.195 3.904) 7.359 6.816 ( 0.402 -1.196 -6.923) 7.037 6.907 ( -0.049 1.972 -2.224) 2.973 7.024 ( -0.073 0.721 0.581) 0.929 7.379 ( -0.960 -1.128 2.464) 2.874 8.120 ( 1.359 3.490 -1.282) 3.959 8.341 ( -0.395 -1.944 -0.073) 1.985 8.516 ( 0.872 0.079 5.824) 5.889 8.746 ( -1.185 -4.199 3.037) 5.316 9.630 ( 1.526 2.172 -5.064) 5.718 9.686 ( 1.483 -0.327 -2.125) 2.612 10.137 ( 0.434 -0.957 2.177) 2.418 10.275 ( -1.036 -1.681 7.010) 7.283 11.850 ( 0.248 -1.089 -8.587) 8.659 12.139 ( -1.332 -3.032 -10.307) 10.826 12.639 ( 1.010 -0.895 4.003) 4.225 12.896 ( -0.202 5.591 5.201) 7.639 13.237 ( 0.599 3.531 -4.623) 5.848 13.369 ( -1.897 1.392 -0.088) 2.355 13.490 ( 3.849 7.324 1.650) 8.437 13.926 ( -6.574 -7.958 9.009) 13.700 18.408 ( -3.360 5.854 -15.292) 16.715 18.454 ( -2.067 2.488 -11.328) 11.781 19.392 ( 2.004 1.093 16.810) 16.965 19.846 ( -9.203 0.273 4.138) 10.095 20.316 ( 0.592 4.894 -13.676) 14.537 20.385 ( 1.550 -15.252 -0.170) 15.331 20.452 ( 19.047 9.039 -1.318) 21.125 21.234 ( -4.166 -16.906 4.497) 17.983 23.087 ( -0.803 0.478 -0.866) 1.275 23.201 ( -1.108 -1.000 0.331) 1.529 23.276 ( 1.131 2.584 2.118) 3.527 23.375 ( -0.006 -2.353 3.538) 4.249 ======================= Grid point 19 (19/54) ======================= q-point: (-0.18 -0.33 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -1.304 -4.183 -3.215) 5.435 0.752 ( 1.444 -4.956 -1.377) 5.343 0.907 ( -2.050 -3.690 0.905) 4.317 0.934 ( 0.330 1.112 2.246) 2.528 0.998 ( -1.785 -4.697 0.506) 5.050 1.033 ( 1.675 -0.541 -2.026) 2.684 1.115 ( -0.545 -0.448 -1.166) 1.363 1.135 ( 1.160 -0.890 0.820) 1.676 1.231 ( -1.672 -0.708 1.537) 2.379 1.257 ( 0.235 0.135 0.745) 0.793 1.310 ( -2.405 -0.158 -0.055) 2.411 1.324 ( -0.476 -0.648 -0.938) 1.235 1.350 ( 0.311 -2.274 -3.812) 4.450 1.370 ( 0.883 -0.473 -0.281) 1.040 1.410 ( 0.713 -1.251 -0.748) 1.622 1.430 ( 1.680 -3.752 1.583) 4.405 1.565 ( -1.990 0.088 2.262) 3.014 1.613 ( 2.806 0.210 -1.451) 3.166 1.828 ( -1.131 6.691 -0.645) 6.816 1.850 ( 1.072 6.529 0.932) 6.682 2.526 ( -0.474 0.047 4.478) 4.504 2.531 ( 0.052 0.142 -2.236) 2.241 2.705 ( -0.423 -1.659 0.302) 1.739 2.719 ( 0.795 -1.650 -1.632) 2.453 2.991 ( -1.539 0.596 3.373) 3.755 3.004 ( -0.248 0.697 -5.595) 5.644 3.127 ( -1.783 1.464 3.301) 4.027 3.154 ( 0.727 1.161 -1.749) 2.221 3.694 ( -1.543 -0.776 2.537) 3.069 3.724 ( 1.465 0.252 -2.071) 2.549 3.904 ( -1.726 -0.058 -3.690) 4.075 3.941 ( 2.039 1.103 4.219) 4.814 4.594 ( -0.507 4.382 1.111) 4.549 4.608 ( 0.898 4.593 -2.311) 5.220 4.724 ( -1.628 0.166 -2.320) 2.839 4.752 ( 1.051 0.842 0.658) 1.499 5.242 ( -0.973 -0.800 4.262) 4.444 5.266 ( 1.265 -0.156 -2.579) 2.877 5.361 ( -0.805 3.589 -2.727) 4.579 5.391 ( 2.070 3.826 1.825) 4.717 6.978 ( -1.394 -0.584 0.363) 1.554 6.996 ( 0.421 0.407 -1.799) 1.892 7.149 ( -0.528 -4.839 -2.587) 5.513 7.161 ( 0.534 -4.259 4.039) 5.894 8.216 ( -0.344 0.111 3.102) 3.123 8.230 ( 1.083 0.446 -3.235) 3.441 8.477 ( -2.097 0.086 2.024) 2.916 8.503 ( 0.434 1.111 -2.316) 2.606 9.897 ( -0.294 -1.098 5.325) 5.445 9.903 ( 0.181 -0.864 -1.469) 1.714 9.936 ( -0.633 0.569 2.436) 2.580 9.953 ( 1.043 0.875 -6.567) 6.707 12.293 ( -1.247 -0.562 -8.303) 8.415 12.325 ( 2.151 0.204 7.699) 7.996 12.570 ( -0.263 -1.546 0.918) 1.817 12.573 ( 0.041 -1.415 0.115) 1.421 13.298 ( 0.180 -4.612 0.221) 4.621 13.303 ( 0.583 -6.725 1.303) 6.874 13.573 ( -4.666 4.885 5.397) 8.647 13.654 ( 3.792 5.707 -6.799) 9.653 18.760 ( -9.079 -2.819 -13.169) 16.242 18.911 ( -2.636 1.071 14.722) 14.994 19.029 ( -0.078 -3.747 13.174) 13.696 19.307 ( 19.902 5.249 -12.052) 23.852 20.410 ( -9.964 -7.240 -4.094) 12.979 20.580 ( 7.747 -7.918 5.859) 12.532 20.913 ( -9.781 12.035 6.387) 16.772 21.051 ( 5.106 9.851 -10.361) 15.182 23.139 ( -0.239 -1.408 -1.245) 1.895 23.143 ( 0.187 -1.484 1.070) 1.839 23.231 ( -0.631 0.482 2.975) 3.080 23.243 ( 0.586 0.817 -3.196) 3.351 ======================= Grid point 20 (20/54) ======================= q-point: ( 0.32 -0.33 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( -6.612 0.238 -0.000) 6.617 0.524 ( -11.816 2.675 -0.000) 12.115 0.719 ( 3.917 -4.488 0.000) 5.957 0.913 ( -13.052 7.376 -0.000) 14.992 0.993 ( 0.762 1.465 -0.000) 1.651 1.027 ( 4.130 0.976 -0.000) 4.243 1.027 ( -0.071 0.933 -0.000) 0.936 1.035 ( -1.794 1.193 -0.000) 2.154 1.126 ( 0.573 -0.716 0.000) 0.917 1.186 ( -0.668 0.926 -0.000) 1.142 1.269 ( 0.621 9.560 -0.000) 9.580 1.310 ( -0.475 2.240 -0.000) 2.290 1.379 ( -3.412 3.598 -0.000) 4.958 1.437 ( -2.596 3.929 -0.000) 4.709 1.458 ( 0.850 -0.075 0.000) 0.853 1.495 ( -0.292 0.429 -0.000) 0.519 1.650 ( 4.578 0.394 -0.000) 4.595 1.796 ( -0.583 -6.301 0.000) 6.328 1.826 ( 0.732 -4.530 0.000) 4.589 1.916 ( 0.412 -2.231 0.000) 2.269 2.459 ( -4.402 0.032 -0.000) 4.402 2.566 ( 5.516 0.405 0.000) 5.531 2.792 ( 0.637 -1.804 0.000) 1.913 3.029 ( 1.732 -4.182 0.000) 4.527 3.297 ( 0.207 -0.494 0.000) 0.536 3.302 ( 0.718 -0.396 0.000) 0.820 3.337 ( -0.119 0.612 -0.000) 0.623 3.401 ( 0.258 2.285 -0.000) 2.300 3.642 ( 1.800 -0.190 0.000) 1.810 3.659 ( 1.289 1.221 -0.000) 1.775 3.768 ( -2.655 -4.247 0.000) 5.009 3.929 ( -3.578 -1.187 0.000) 3.770 3.963 ( 0.857 -4.897 0.000) 4.972 4.268 ( -4.932 4.075 -0.000) 6.398 4.612 ( -3.885 -8.949 0.000) 9.756 4.912 ( -0.924 -2.962 0.000) 3.102 5.021 ( 3.536 -4.347 0.000) 5.604 5.060 ( -0.436 -5.008 0.000) 5.027 5.427 ( 1.406 6.466 -0.000) 6.617 5.658 ( -2.208 -5.478 0.000) 5.906 6.602 ( 1.432 9.144 -0.000) 9.255 6.958 ( -0.396 -2.705 0.000) 2.734 6.991 ( 1.140 3.232 -0.000) 3.428 7.387 ( -0.922 -1.396 0.000) 1.673 8.116 ( 3.927 3.658 -0.000) 5.366 8.302 ( -2.122 -0.919 0.000) 2.313 8.545 ( -0.746 3.886 -0.000) 3.957 8.765 ( -4.464 -1.532 0.000) 4.719 9.600 ( 1.366 0.767 -0.000) 1.567 9.785 ( 0.576 -6.361 0.000) 6.387 10.191 ( -0.934 -0.953 0.000) 1.335 10.314 ( -1.101 0.475 -0.000) 1.199 11.704 ( -0.690 3.684 -0.000) 3.748 11.980 ( -3.063 -0.877 0.000) 3.186 12.621 ( -0.314 4.373 -0.000) 4.384 13.094 ( 4.891 -6.700 0.000) 8.295 13.188 ( 0.053 1.225 -0.000) 1.226 13.346 ( 2.555 -0.457 0.000) 2.595 13.497 ( 7.520 15.169 -0.000) 16.930 13.829 ( -6.545 -2.948 0.000) 7.178 18.218 ( -5.507 -1.264 0.000) 5.650 18.295 ( 6.609 0.123 0.000) 6.611 19.556 ( -3.395 -0.008 -0.000) 3.395 19.960 ( 2.585 0.597 -0.000) 2.653 19.966 ( 5.623 11.206 -0.000) 12.538 20.377 ( -9.901 -8.852 0.000) 13.281 20.819 ( 8.065 8.383 -0.000) 11.632 21.301 ( -17.066 -22.645 0.000) 28.356 23.091 ( 1.079 -2.499 0.000) 2.722 23.151 ( -0.534 2.399 -0.000) 2.458 23.298 ( 1.891 4.178 -0.000) 4.586 23.411 ( -1.795 -1.061 0.000) 2.085 ======================= Grid point 21 (21/54) ======================= q-point: (-0.42 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 -4.476 -11.045) 11.917 0.681 ( 0.000 -8.163 -4.901) 9.522 0.857 ( -0.000 3.144 -0.061) 3.144 0.935 ( 0.000 -7.374 -3.622) 8.216 1.005 ( -0.000 3.255 -0.161) 3.259 1.041 ( 0.000 -0.143 3.718) 3.721 1.113 ( 0.000 -2.592 -1.541) 3.016 1.121 ( -0.000 2.426 -5.805) 6.291 1.180 ( 0.000 0.038 0.651) 0.652 1.252 ( -0.000 2.752 -1.978) 3.389 1.319 ( 0.000 1.157 3.781) 3.954 1.321 ( 0.000 -5.169 -2.711) 5.837 1.415 ( 0.000 -3.895 4.169) 5.706 1.430 ( -0.000 1.489 -1.062) 1.828 1.485 ( 0.000 -5.819 0.973) 5.899 1.545 ( -0.000 8.889 3.896) 9.706 1.633 ( -0.000 7.826 -0.085) 7.827 1.663 ( 0.000 -10.933 -0.170) 10.934 1.692 ( 0.000 -2.176 0.746) 2.301 1.769 ( -0.000 4.190 3.234) 5.293 2.443 ( -0.000 1.655 -4.390) 4.692 2.588 ( 0.000 1.623 5.410) 5.649 2.645 ( -0.000 0.915 -0.027) 0.915 2.862 ( -0.000 1.388 3.600) 3.858 2.948 ( 0.000 -3.459 2.266) 4.135 3.034 ( 0.000 -3.240 11.975) 12.406 3.205 ( 0.000 0.833 3.774) 3.864 3.214 ( 0.000 0.492 6.514) 6.532 3.667 ( -0.000 3.712 -2.865) 4.689 3.705 ( 0.000 -1.781 -2.169) 2.806 3.804 ( 0.000 -2.501 -6.202) 6.688 3.927 ( -0.000 3.518 -2.994) 4.620 4.407 ( -0.000 -1.141 -9.245) 9.316 4.559 ( 0.000 -4.865 -0.628) 4.905 4.637 ( 0.000 -2.374 -4.689) 5.255 4.785 ( 0.000 -2.136 2.970) 3.659 5.121 ( -0.000 3.829 -6.748) 7.759 5.232 ( -0.000 -1.733 -6.382) 6.613 5.416 ( -0.000 5.664 2.570) 6.220 5.447 ( 0.000 -4.882 6.307) 7.976 6.920 ( 0.000 -3.022 -2.928) 4.207 7.005 ( 0.000 -1.412 1.187) 1.844 7.035 ( -0.000 3.836 -8.730) 9.536 7.312 ( 0.000 0.617 4.010) 4.057 8.138 ( -0.000 1.226 -1.601) 2.016 8.352 ( 0.000 -0.878 7.849) 7.898 8.365 ( -0.000 -0.320 -3.366) 3.381 8.649 ( 0.000 -1.705 7.205) 7.404 9.756 ( -0.000 0.810 -6.014) 6.069 9.772 ( -0.000 1.582 -7.944) 8.100 10.067 ( 0.000 -1.905 4.461) 4.851 10.102 ( 0.000 -1.469 9.102) 9.220 12.075 ( -0.000 -2.961 -11.547) 11.921 12.387 ( -0.000 -0.394 -10.618) 10.625 12.509 ( 0.000 1.723 7.404) 7.602 12.763 ( 0.000 2.337 7.059) 7.436 13.335 ( -0.000 6.248 -4.036) 7.438 13.381 ( 0.000 -0.652 0.706) 0.961 13.442 ( -0.000 7.419 -1.655) 7.601 13.750 ( 0.000 -10.929 10.633) 15.248 18.497 ( 0.000 -1.721 -2.883) 3.358 18.787 ( -0.000 4.294 4.989) 6.583 19.316 ( -0.000 21.865 -16.651) 27.483 19.952 ( 0.000 -7.441 7.917) 10.865 20.129 ( -0.000 1.920 -3.103) 3.649 20.308 ( 0.000 -13.151 4.647) 13.948 20.668 ( -0.000 7.890 -14.035) 16.100 21.135 ( 0.000 -14.041 8.094) 16.206 23.120 ( -0.000 0.005 -1.532) 1.532 23.208 ( 0.000 -0.129 -0.141) 0.191 23.213 ( -0.000 1.862 2.545) 3.153 23.289 ( 0.000 -2.643 3.646) 4.503 ======================= Grid point 22 (22/54) ======================= q-point: ( 0.08 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 0.000 8.904) 8.904 0.225 ( 0.000 0.000 10.895) 10.895 0.385 ( 0.000 0.000 17.416) 17.416 0.983 ( 0.000 0.000 5.867) 5.867 0.991 ( 0.000 0.000 1.089) 1.089 1.016 ( 0.000 0.000 1.699) 1.699 1.040 ( -0.000 -0.000 -0.161) 0.161 1.070 ( -0.000 -0.000 -0.562) 0.562 1.118 ( -0.000 -0.000 -1.119) 1.119 1.135 ( 0.000 0.000 0.699) 0.699 1.203 ( 0.000 0.000 0.997) 0.997 1.225 ( 0.000 0.000 0.576) 0.576 1.251 ( 0.000 0.000 0.599) 0.599 1.355 ( 0.000 0.000 2.725) 2.725 1.460 ( -0.000 -0.000 -1.903) 1.903 1.480 ( -0.000 -0.000 -0.969) 0.969 1.751 ( -0.000 -0.000 -1.687) 1.687 1.777 ( -0.000 -0.000 -5.572) 5.572 1.906 ( -0.000 -0.000 -0.216) 0.216 1.961 ( -0.000 -0.000 -0.053) 0.053 2.378 ( 0.000 0.000 2.025) 2.025 2.787 ( 0.000 0.000 0.384) 0.384 2.874 ( 0.000 0.000 1.835) 1.835 2.945 ( -0.000 -0.000 -12.862) 12.862 3.082 ( -0.000 -0.000 -11.358) 11.358 3.133 ( -0.000 -0.000 -16.073) 16.073 3.289 ( -0.000 -0.000 -4.376) 4.376 3.363 ( -0.000 -0.000 -1.723) 1.723 3.588 ( 0.000 0.000 7.651) 7.651 3.667 ( 0.000 0.000 1.840) 1.840 3.774 ( -0.000 -0.000 -3.039) 3.039 3.868 ( 0.000 0.000 10.029) 10.029 4.200 ( 0.000 0.000 11.750) 11.750 4.306 ( 0.000 0.000 12.084) 12.084 4.515 ( 0.000 0.000 3.678) 3.678 4.887 ( -0.000 -0.000 -3.659) 3.659 5.128 ( 0.000 0.000 3.125) 3.125 5.199 ( 0.000 0.000 3.013) 3.013 5.358 ( -0.000 -0.000 -0.578) 0.578 5.663 ( -0.000 -0.000 -2.190) 2.190 6.600 ( 0.000 0.000 6.028) 6.028 6.871 ( 0.000 0.000 0.781) 0.781 7.025 ( 0.000 0.000 2.937) 2.937 7.359 ( -0.000 -0.000 -2.530) 2.530 8.200 ( 0.000 0.000 0.876) 0.876 8.259 ( -0.000 -0.000 -0.222) 0.222 8.594 ( -0.000 -0.000 -4.846) 4.846 8.637 ( -0.000 -0.000 -5.633) 5.633 9.650 ( 0.000 0.000 5.401) 5.401 9.669 ( 0.000 0.000 3.828) 3.828 10.113 ( -0.000 -0.000 -2.893) 2.893 10.186 ( -0.000 -0.000 -4.354) 4.354 11.979 ( 0.000 0.000 5.135) 5.135 12.272 ( 0.000 0.000 3.564) 3.564 12.563 ( -0.000 -0.000 -1.832) 1.832 13.021 ( -0.000 -0.000 -9.248) 9.248 13.226 ( -0.000 -0.000 -0.536) 0.536 13.427 ( 0.000 0.000 8.520) 8.520 13.446 ( -0.000 -0.000 -1.872) 1.872 13.622 ( -0.000 -0.000 -2.273) 2.273 18.463 ( 0.000 0.000 0.038) 0.038 19.221 ( -0.000 -0.000 -15.537) 15.537 19.818 ( -0.000 -0.000 -9.814) 9.814 20.014 ( -0.000 -0.000 -1.718) 1.718 20.149 ( 0.000 0.000 1.486) 1.486 20.429 ( 0.000 0.000 5.259) 5.259 20.460 ( 0.000 0.000 17.217) 17.217 20.838 ( -0.000 -0.000 -1.784) 1.784 23.099 ( 0.000 0.000 0.081) 0.081 23.101 ( -0.000 -0.000 -0.082) 0.082 23.184 ( 0.000 0.000 0.695) 0.695 23.344 ( -0.000 -0.000 -1.989) 1.989 ======================= Grid point 23 (23/54) ======================= q-point: ( 0.34 -0.51 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -2.933 -2.498 -5.314) 6.564 0.683 ( -3.945 -0.120 -2.642) 4.749 0.802 ( -3.128 -2.746 -4.665) 6.252 0.917 ( 4.758 3.463 -2.412) 6.360 0.983 ( 1.871 3.725 -1.108) 4.313 1.011 ( 1.121 1.798 0.862) 2.287 1.076 ( -2.149 2.353 -0.466) 3.221 1.122 ( -1.421 -0.869 -0.606) 1.772 1.150 ( -0.851 -1.277 -1.820) 2.380 1.206 ( 0.808 4.271 2.110) 4.832 1.261 ( -4.525 5.312 -1.265) 7.092 1.329 ( -1.019 -0.146 -0.774) 1.288 1.410 ( 0.250 -0.680 1.495) 1.661 1.444 ( -2.091 1.622 1.014) 2.834 1.474 ( -1.423 1.243 0.944) 2.112 1.500 ( -0.734 0.232 0.652) 1.009 1.566 ( 2.261 1.792 1.033) 3.064 1.757 ( -0.639 -2.187 3.574) 4.238 1.828 ( -0.055 -5.980 -0.490) 6.001 1.886 ( 1.137 -3.083 1.318) 3.541 2.474 ( 5.866 0.482 -1.146) 5.996 2.545 ( -3.406 0.838 -0.317) 3.522 2.783 ( 2.140 -0.347 -0.110) 2.171 3.002 ( 2.618 -0.020 13.429) 13.682 3.016 ( -0.694 -2.173 -0.052) 2.282 3.241 ( -2.670 -2.069 8.205) 8.874 3.314 ( 0.791 0.520 2.904) 3.054 3.343 ( -1.634 1.069 6.102) 6.407 3.641 ( 1.486 -0.375 0.180) 1.543 3.690 ( 0.154 0.664 2.266) 2.366 3.743 ( 3.563 -0.526 -5.749) 6.784 3.850 ( 1.129 0.006 -3.027) 3.230 4.249 ( -0.619 -4.529 -13.712) 14.454 4.490 ( -7.062 -0.815 -6.010) 9.309 4.658 ( -3.225 -5.584 0.724) 6.489 4.903 ( -0.460 -2.851 2.152) 3.602 4.991 ( 2.946 -3.394 -3.172) 5.501 5.112 ( -0.112 -4.984 -4.147) 6.485 5.384 ( 2.000 5.430 0.606) 5.818 5.651 ( -2.345 -5.372 4.978) 7.690 6.670 ( 0.311 9.287 -8.188) 12.386 6.980 ( 0.276 -2.206 -1.296) 2.574 6.990 ( -0.052 1.319 -0.691) 1.490 7.380 ( -0.976 -0.809 2.962) 3.222 8.083 ( 3.336 3.877 -3.614) 6.262 8.337 ( -2.041 -0.178 1.273) 2.412 8.521 ( 0.595 0.414 3.011) 3.097 8.782 ( -3.272 -2.571 5.488) 6.888 9.618 ( 1.516 1.299 -4.565) 4.982 9.744 ( 2.406 -1.839 -0.644) 3.096 10.161 ( 0.097 -0.741 2.410) 2.523 10.261 ( -2.480 -0.011 7.330) 7.738 11.866 ( -0.076 -0.669 -11.635) 11.654 12.132 ( -3.604 -0.240 -6.787) 7.688 12.590 ( 0.152 4.709 3.313) 5.759 12.903 ( 3.799 -1.704 6.306) 7.557 13.226 ( 2.864 1.897 -2.982) 4.549 13.323 ( 1.378 2.742 -0.664) 3.139 13.402 ( 1.437 4.567 -0.112) 4.789 13.918 ( -6.595 -3.764 4.152) 8.655 18.300 ( 1.687 2.205 -10.742) 11.095 18.454 ( -0.193 -2.301 -10.263) 10.520 19.465 ( 7.257 1.399 15.956) 17.584 19.663 ( -9.154 0.672 5.830) 10.874 20.187 ( -0.920 5.301 -12.111) 13.253 20.538 ( 4.175 1.907 1.585) 4.856 20.669 ( 3.320 -4.811 -4.032) 7.101 21.461 ( -8.546 -15.600 6.394) 18.901 23.089 ( 0.127 -1.701 -1.050) 2.003 23.168 ( -1.298 1.577 0.421) 2.085 23.242 ( 1.017 3.209 1.984) 3.908 23.405 ( -0.890 -1.306 2.954) 3.350 ======================= Grid point 24 (24/54) ======================= q-point: (-0.16 0.49 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 3.374 -3.490 6.305) 7.957 0.661 ( 4.691 -4.444 5.955) 8.787 0.874 ( -0.403 4.190 3.670) 5.584 0.987 ( 3.812 -5.906 -0.731) 7.067 0.995 ( 0.327 -3.119 -1.126) 3.332 1.032 ( -0.621 -0.505 0.120) 0.810 1.105 ( -0.587 -3.427 0.562) 3.522 1.127 ( -1.505 -1.121 5.326) 5.646 1.168 ( 0.197 0.898 1.316) 1.605 1.229 ( 2.164 -2.326 2.938) 4.327 1.237 ( -1.425 -2.424 1.689) 3.280 1.301 ( 2.449 -1.948 0.171) 3.134 1.364 ( 1.177 -1.460 -2.058) 2.784 1.408 ( -0.465 -1.528 -0.138) 1.603 1.417 ( 0.408 -0.887 -2.252) 2.455 1.473 ( 0.494 -2.164 -1.341) 2.593 1.608 ( -3.710 0.448 -0.850) 3.833 1.647 ( 0.845 0.863 -4.890) 5.037 1.825 ( 0.478 6.914 -0.279) 6.936 1.874 ( -0.889 5.142 -1.274) 5.372 2.514 ( 0.724 0.733 1.547) 1.859 2.591 ( -2.361 -1.321 1.062) 2.906 2.700 ( -0.842 0.768 -11.133) 11.191 2.881 ( -0.092 2.575 -1.763) 3.122 2.913 ( 1.948 -2.276 -4.054) 5.041 3.056 ( 2.459 -0.502 -2.471) 3.522 3.194 ( -0.867 1.862 -5.614) 5.978 3.230 ( 0.608 0.179 -5.244) 5.282 3.677 ( -1.508 0.517 0.904) 1.832 3.719 ( 0.875 -1.066 2.892) 3.204 3.802 ( 1.007 2.045 2.728) 3.555 3.973 ( -1.632 -0.237 2.146) 2.706 4.473 ( 1.580 4.702 9.470) 10.691 4.567 ( 0.963 -0.604 5.015) 5.142 4.624 ( 2.351 2.875 3.844) 5.345 4.822 ( 1.178 1.031 -3.674) 3.994 5.138 ( -2.365 3.251 5.680) 6.959 5.221 ( -0.260 2.735 5.859) 6.471 5.360 ( 0.060 -2.017 -3.306) 3.873 5.512 ( -0.213 3.913 -5.673) 6.895 6.856 ( 1.019 -5.561 8.835) 10.489 6.986 ( 1.402 -1.700 0.372) 2.234 7.056 ( -1.463 0.403 3.195) 3.538 7.294 ( -0.259 -1.896 -4.702) 5.076 8.170 ( -0.803 0.293 1.668) 1.874 8.285 ( 0.386 -2.908 -1.748) 3.415 8.472 ( 0.658 3.953 -2.543) 4.746 8.604 ( 1.278 -0.837 -5.882) 6.077 9.761 ( -0.777 -0.608 6.464) 6.538 9.815 ( -0.312 1.437 4.720) 4.944 10.041 ( 1.207 -0.822 -5.948) 6.125 10.084 ( 0.655 -0.458 -7.076) 7.121 12.091 ( 1.406 2.780 10.034) 10.506 12.320 ( -1.321 -3.873 9.981) 10.787 12.507 ( -0.664 -0.903 -4.353) 4.495 12.776 ( -1.062 0.274 -9.162) 9.228 13.300 ( -1.888 -2.891 -0.386) 3.474 13.356 ( -2.696 -9.408 -2.919) 10.212 13.498 ( -1.712 5.106 6.654) 8.560 13.697 ( 5.619 4.459 -5.195) 8.857 18.508 ( 3.188 -2.254 9.737) 10.490 18.958 ( -15.322 7.371 18.146) 24.867 19.236 ( 10.488 1.597 -12.173) 16.147 19.327 ( -11.840 -4.944 -14.680) 19.497 20.303 ( 6.711 -6.200 5.775) 10.809 20.653 ( -7.051 -6.211 0.988) 9.448 20.833 ( -1.295 5.387 6.469) 8.518 21.081 ( 13.472 14.450 -7.545) 21.148 23.116 ( 0.102 0.526 0.927) 1.071 23.158 ( -0.167 -2.469 0.285) 2.491 23.211 ( -0.322 -1.554 -0.981) 1.866 23.308 ( 1.167 1.137 -3.766) 4.104 ======================= Grid point 25 (25/54) ======================= q-point: ( 0.10 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( -10.225 0.000 -0.000) 10.225 0.267 ( -13.532 0.000 -0.000) 13.532 0.423 ( -21.851 0.000 -0.000) 21.851 0.863 ( 4.015 -0.000 0.000) 4.015 0.968 ( 0.252 -0.000 0.000) 0.252 1.000 ( -0.462 0.000 -0.000) 0.462 1.000 ( -1.439 0.000 -0.000) 1.439 1.064 ( 1.520 -0.000 0.000) 1.520 1.133 ( -0.467 0.000 -0.000) 0.467 1.142 ( -1.235 0.000 -0.000) 1.235 1.161 ( 1.594 -0.000 0.000) 1.594 1.275 ( -2.913 0.000 -0.000) 2.913 1.279 ( -3.641 0.000 -0.000) 3.641 1.318 ( -0.423 0.000 -0.000) 0.423 1.473 ( 0.520 -0.000 0.000) 0.520 1.490 ( -0.031 0.000 -0.000) 0.031 1.732 ( 3.699 -0.000 0.000) 3.699 1.853 ( -0.242 0.000 -0.000) 0.242 1.891 ( 1.117 -0.000 0.000) 1.117 1.961 ( 0.193 -0.000 0.000) 0.193 2.390 ( -2.809 0.000 -0.000) 2.809 2.648 ( 3.385 -0.000 0.000) 3.385 2.848 ( 0.672 -0.000 0.000) 0.672 3.128 ( 2.867 -0.000 0.000) 2.867 3.308 ( -1.570 0.000 -0.000) 1.570 3.309 ( 0.494 -0.000 0.000) 0.494 3.325 ( -1.574 0.000 -0.000) 1.574 3.382 ( 2.883 -0.000 0.000) 2.883 3.670 ( 1.422 -0.000 0.000) 1.422 3.684 ( 1.741 -0.000 0.000) 1.741 3.838 ( -0.538 0.000 -0.000) 0.538 3.866 ( -3.047 0.000 -0.000) 3.047 4.047 ( -6.282 0.000 -0.000) 6.282 4.113 ( 3.027 -0.000 0.000) 3.027 4.768 ( 1.004 -0.000 0.000) 1.004 4.933 ( -0.672 0.000 -0.000) 0.672 5.110 ( -1.869 0.000 -0.000) 1.869 5.155 ( 1.212 -0.000 0.000) 1.212 5.356 ( 0.786 -0.000 0.000) 0.786 5.694 ( -0.842 0.000 -0.000) 0.842 6.513 ( 1.969 -0.000 0.000) 1.969 6.879 ( -1.574 0.000 -0.000) 1.574 7.001 ( -0.140 0.000 -0.000) 0.140 7.391 ( -0.634 0.000 -0.000) 0.634 8.155 ( 3.896 -0.000 0.000) 3.896 8.276 ( -1.442 0.000 -0.000) 1.442 8.464 ( -1.623 0.000 -0.000) 1.623 8.689 ( -4.026 0.000 -0.000) 4.026 9.618 ( 1.008 -0.000 0.000) 1.008 9.998 ( 6.217 -0.000 0.000) 6.217 10.226 ( -4.966 0.000 -0.000) 4.966 10.228 ( 0.636 -0.000 0.000) 0.636 11.637 ( -0.797 0.000 -0.000) 0.797 11.938 ( -1.848 0.000 -0.000) 1.848 12.580 ( 0.354 -0.000 0.000) 0.354 13.150 ( 1.507 -0.000 0.000) 1.507 13.255 ( 3.121 -0.000 0.000) 3.121 13.259 ( -2.134 0.000 -0.000) 2.134 13.421 ( 3.695 -0.000 0.000) 3.695 13.736 ( -6.005 0.000 -0.000) 6.005 18.148 ( -3.217 0.000 -0.000) 3.217 18.414 ( 5.081 -0.000 0.000) 5.081 19.471 ( -3.274 0.000 -0.000) 3.274 19.912 ( 2.747 -0.000 0.000) 2.747 20.012 ( 2.688 -0.000 0.000) 2.688 20.299 ( -7.375 0.000 -0.000) 7.375 20.824 ( 3.509 -0.000 0.000) 3.509 21.555 ( -3.691 0.000 -0.000) 3.691 23.100 ( -0.215 0.000 -0.000) 0.215 23.175 ( 0.128 -0.000 0.000) 0.128 23.208 ( 1.044 -0.000 0.000) 1.044 23.387 ( -1.876 0.000 -0.000) 1.876 ======================= Grid point 26 (26/54) ======================= q-point: ( 0.60 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.328 -5.232 -3.057) 6.203 0.797 ( -1.328 5.232 3.057) 6.203 0.884 ( 0.834 -3.038 -8.005) 8.603 0.884 ( 0.834 3.038 8.005) 8.603 1.020 ( -2.166 -1.273 -1.986) 3.203 1.020 ( -2.166 1.273 1.986) 3.203 1.159 ( -0.275 -0.288 -1.466) 1.519 1.159 ( -0.275 0.288 1.466) 1.519 1.228 ( -0.203 0.319 -3.665) 3.684 1.228 ( -0.203 -0.319 3.665) 3.684 1.326 ( 0.103 1.899 -3.725) 4.182 1.326 ( 0.103 -1.899 3.725) 4.182 1.408 ( 0.885 -2.411 -3.209) 4.110 1.408 ( 0.885 2.411 3.209) 4.110 1.470 ( -0.408 -5.966 -1.955) 6.291 1.470 ( -0.408 5.966 1.955) 6.291 1.636 ( 0.806 -6.815 0.953) 6.928 1.636 ( 0.806 6.815 -0.953) 6.928 1.707 ( 0.690 -5.668 -2.760) 6.342 1.707 ( 0.690 5.668 2.760) 6.342 2.521 ( -0.530 0.393 -2.609) 2.691 2.521 ( -0.530 -0.393 2.609) 2.691 2.723 ( -0.419 -0.218 -7.763) 7.777 2.723 ( -0.419 0.218 7.763) 7.777 2.946 ( -2.526 0.204 -2.916) 3.863 2.946 ( -2.526 -0.204 2.916) 3.863 3.141 ( 0.964 0.705 -1.619) 2.012 3.141 ( 0.964 -0.705 1.619) 2.012 3.711 ( -0.092 -0.184 -1.303) 1.319 3.711 ( -0.092 0.184 1.303) 1.319 3.919 ( 0.180 -2.569 -4.280) 4.995 3.919 ( 0.180 2.569 4.280) 4.995 4.538 ( 0.076 1.316 -3.140) 3.405 4.538 ( 0.076 -1.316 3.140) 3.405 4.725 ( -0.586 0.266 -3.422) 3.482 4.725 ( -0.586 -0.266 3.422) 3.482 5.276 ( 0.999 2.189 -7.568) 7.941 5.276 ( 0.999 -2.189 7.568) 7.941 5.342 ( 0.697 -2.063 -4.891) 5.354 5.342 ( 0.697 2.063 4.891) 5.354 6.980 ( -0.742 0.919 -1.746) 2.108 6.980 ( -0.742 -0.919 1.746) 2.108 7.206 ( -0.165 -0.462 -6.618) 6.637 7.206 ( -0.165 0.462 6.618) 6.637 8.211 ( -0.531 0.821 -5.117) 5.209 8.211 ( -0.531 -0.821 5.117) 5.209 8.483 ( 0.073 0.283 -6.687) 6.694 8.483 ( 0.073 -0.283 6.687) 6.694 9.913 ( -0.214 0.748 -7.651) 7.691 9.913 ( -0.214 -0.748 7.651) 7.691 9.937 ( 0.380 1.832 -6.654) 6.912 9.937 ( 0.380 -1.832 6.654) 6.912 12.314 ( 0.100 -2.619 -10.457) 10.780 12.314 ( 0.100 2.619 10.457) 10.780 12.593 ( 0.172 -0.124 -8.940) 8.942 12.593 ( 0.172 0.124 8.940) 8.942 13.385 ( -1.318 -4.086 -0.970) 4.401 13.385 ( -1.318 4.086 0.970) 4.401 13.537 ( 1.451 2.794 -3.678) 4.841 13.537 ( 1.451 -2.794 3.678) 4.841 18.669 ( -6.489 -2.852 -9.401) 11.774 18.669 ( -6.489 2.852 9.401) 11.774 19.490 ( 17.358 12.956 -14.211) 25.906 19.490 ( 17.358 -12.956 14.211) 25.906 20.388 ( -13.714 -11.558 -0.891) 17.957 20.388 ( -13.714 11.558 0.891) 17.957 20.901 ( 3.365 7.337 -8.625) 11.812 20.901 ( 3.365 -7.337 8.625) 11.812 23.162 ( -0.087 -0.564 -2.480) 2.545 23.162 ( -0.087 0.564 2.480) 2.545 23.227 ( 0.109 0.823 -2.138) 2.293 23.227 ( 0.109 -0.823 2.138) 2.293 ======================= Grid point 29 (27/54) ======================= q-point: (-0.64 0.31 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -2.073 -2.409 -6.658) 7.377 0.801 ( -2.428 1.294 -0.599) 2.815 0.862 ( 3.643 -2.056 -0.572) 4.222 0.891 ( -0.339 2.457 1.659) 2.984 0.958 ( 0.098 6.999 -0.635) 7.028 1.047 ( 2.033 4.004 -5.294) 6.943 1.110 ( -0.400 1.475 -0.875) 1.761 1.122 ( 1.381 -1.635 -0.208) 2.150 1.151 ( -0.984 1.358 1.050) 1.978 1.204 ( 0.618 -0.967 -2.047) 2.346 1.305 ( 0.193 4.338 0.116) 4.344 1.345 ( 0.045 -0.441 2.404) 2.444 1.412 ( -0.949 -2.937 -1.401) 3.390 1.430 ( -0.553 1.061 3.296) 3.506 1.453 ( -0.567 -0.171 2.062) 2.146 1.488 ( -1.264 3.545 1.852) 4.194 1.530 ( -0.488 1.053 1.178) 1.654 1.706 ( -1.619 0.226 3.106) 3.510 1.828 ( 1.157 -5.803 1.351) 6.070 1.844 ( -0.189 -6.473 -0.821) 6.527 2.426 ( 2.388 1.676 -2.740) 4.002 2.589 ( 0.406 0.472 3.562) 3.616 2.637 ( 0.731 -0.029 0.761) 1.056 2.866 ( 0.201 -2.218 0.834) 2.378 3.033 ( -2.652 1.626 5.963) 6.726 3.067 ( 0.930 -4.322 5.734) 7.240 3.153 ( 0.292 0.594 7.561) 7.590 3.222 ( 1.489 0.860 6.046) 6.286 3.603 ( 0.950 2.222 -3.008) 3.858 3.761 ( 0.318 -2.087 -0.844) 2.273 3.826 ( -1.222 -1.096 -7.104) 7.292 3.892 ( 1.992 1.979 -2.899) 4.036 4.497 ( -0.071 -6.406 -8.028) 10.271 4.649 ( -2.170 -0.723 -0.820) 2.430 4.713 ( -1.087 -7.059 0.275) 7.148 4.841 ( -0.350 -2.025 3.995) 4.492 5.077 ( 0.535 -0.402 -7.801) 7.830 5.241 ( -1.976 -0.730 -5.239) 5.647 5.341 ( 1.858 1.791 -0.751) 2.688 5.546 ( -1.255 -4.775 7.514) 8.991 6.890 ( -0.520 5.487 -8.760) 10.350 6.988 ( 1.201 0.607 -2.889) 3.187 7.019 ( -0.129 -0.175 -1.224) 1.243 7.281 ( 0.289 2.138 6.469) 6.819 8.136 ( 0.728 0.163 -4.215) 4.280 8.329 ( -1.399 1.591 1.563) 2.632 8.410 ( 2.169 -1.632 3.523) 4.448 8.661 ( -0.842 -0.832 8.965) 9.043 9.737 ( 0.365 1.406 -7.600) 7.737 9.762 ( 1.347 0.066 -4.722) 4.911 10.096 ( -0.760 -1.242 4.792) 5.008 10.117 ( -0.940 -0.464 8.560) 8.624 12.146 ( -0.940 -3.769 -12.618) 13.203 12.351 ( -2.458 2.442 -7.020) 7.829 12.471 ( 1.185 2.305 5.855) 6.403 12.716 ( 1.668 2.298 6.227) 6.844 13.248 ( 0.696 3.109 -3.026) 4.394 13.303 ( 0.426 5.496 0.068) 5.513 13.416 ( 1.747 -1.619 -2.490) 3.446 13.880 ( -3.080 -4.899 7.666) 9.605 18.566 ( 2.729 -2.543 -6.596) 7.578 18.702 ( -1.152 5.687 -15.645) 16.687 18.985 ( 2.326 5.868 10.417) 12.180 19.815 ( -14.602 -2.967 3.148) 15.229 20.286 ( 10.591 3.397 2.687) 11.442 20.491 ( -2.516 5.919 -11.389) 13.080 20.688 ( 4.784 -12.518 0.283) 13.404 21.379 ( -3.287 -11.136 11.111) 16.071 23.121 ( -0.204 -0.874 -1.481) 1.731 23.167 ( -0.103 2.121 1.392) 2.539 23.198 ( 0.018 1.304 0.567) 1.423 23.333 ( -0.170 -1.415 4.090) 4.331 ======================= Grid point 30 (28/54) ======================= q-point: ( 0.62 -0.28 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.770 1.010 9.700) 9.783 0.726 ( -0.157 3.742 5.496) 6.651 0.807 ( 0.567 -1.185 1.250) 1.814 0.994 ( -0.037 -1.303 -2.828) 3.114 1.062 ( -3.557 -0.158 1.291) 3.787 1.074 ( -0.242 2.353 0.398) 2.399 1.122 ( 0.185 -0.711 4.092) 4.158 1.143 ( -1.954 -0.751 2.095) 2.962 1.166 ( 0.666 0.981 1.346) 1.794 1.236 ( 1.493 -0.406 2.298) 2.770 1.327 ( -0.709 0.969 -3.311) 3.522 1.348 ( -0.849 0.900 0.235) 1.260 1.396 ( 0.671 1.677 -0.919) 2.026 1.414 ( 2.146 -1.217 0.749) 2.578 1.432 ( 0.080 0.058 -4.058) 4.059 1.587 ( -1.388 -1.272 -1.855) 2.643 1.611 ( 0.794 -7.702 -1.357) 7.860 1.631 ( 1.065 4.852 1.234) 5.119 1.651 ( 0.607 4.038 -1.546) 4.366 1.781 ( -0.153 -1.242 -4.084) 4.271 2.502 ( -1.747 -0.720 0.286) 1.911 2.601 ( 1.274 -0.458 3.704) 3.944 2.681 ( -2.001 -0.937 -10.650) 10.877 2.846 ( 0.144 0.112 0.596) 0.623 2.985 ( -0.553 3.346 -7.210) 7.968 3.039 ( 0.424 -1.536 1.031) 1.898 3.167 ( 0.115 -0.553 -8.332) 8.351 3.230 ( -0.021 0.367 -5.672) 5.684 3.661 ( -0.489 -1.043 1.894) 2.217 3.756 ( -0.804 0.837 -1.000) 1.532 3.763 ( 1.087 0.217 7.003) 7.091 3.964 ( -0.753 -1.062 1.693) 2.135 4.414 ( -0.187 0.425 8.475) 8.488 4.562 ( -0.074 1.521 0.398) 1.574 4.623 ( 0.376 0.978 6.641) 6.723 4.810 ( -0.541 0.446 -2.933) 3.016 5.092 ( 0.595 -1.107 6.987) 7.099 5.183 ( 1.044 -0.025 6.763) 6.843 5.398 ( 0.353 -0.240 -5.226) 5.244 5.453 ( -0.019 0.466 -4.943) 4.965 6.951 ( -0.809 1.614 2.523) 3.102 7.012 ( -0.210 0.250 -0.245) 0.409 7.023 ( 0.443 -1.709 9.292) 9.459 7.315 ( -0.062 -0.191 -3.249) 3.256 8.159 ( -0.476 -0.390 1.071) 1.235 8.369 ( -0.626 2.679 -7.135) 7.647 8.384 ( -0.135 -2.556 2.285) 3.431 8.618 ( 0.663 0.725 -6.202) 6.280 9.771 ( -0.038 -0.201 6.837) 6.840 9.786 ( -0.592 -0.726 4.974) 5.061 10.059 ( 0.215 0.786 -5.248) 5.311 10.094 ( 0.181 0.413 -8.097) 8.109 12.075 ( -0.005 0.934 11.218) 11.257 12.364 ( 0.494 -0.045 11.579) 11.590 12.516 ( -0.147 -0.365 -8.229) 8.238 12.765 ( -0.053 -0.711 -7.037) 7.073 13.358 ( -0.677 1.108 4.830) 5.001 13.372 ( 0.445 -3.594 2.683) 4.507 13.489 ( -1.711 -4.179 -3.615) 5.784 13.657 ( 2.623 6.127 -7.142) 9.769 18.572 ( -4.262 3.197 11.251) 12.449 18.791 ( 7.109 -7.216 17.711) 20.404 19.180 ( -9.914 -3.552 -14.670) 18.058 19.435 ( 14.971 4.857 -11.600) 19.551 20.483 ( -4.065 7.506 7.374) 11.280 20.601 ( 0.782 -5.221 9.204) 10.611 20.744 ( -12.714 -12.466 -3.425) 18.132 20.981 ( 8.195 13.144 -7.696) 17.296 23.109 ( 0.233 -0.046 2.156) 2.169 23.190 ( 0.320 0.142 0.825) 0.897 23.230 ( -0.350 -0.665 -3.253) 3.339 23.295 ( -0.065 0.851 -3.749) 3.845 ======================= Grid point 31 (29/54) ======================= q-point: ( 0.12 -0.28 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -6.170 0.000 -6.514) 8.972 0.500 ( -8.834 0.000 -0.828) 8.873 0.819 ( -14.328 0.000 -2.535) 14.551 0.877 ( 3.474 -0.000 -7.858) 8.592 0.942 ( 1.894 -0.000 1.171) 2.227 1.005 ( 0.530 0.000 1.163) 1.278 1.016 ( 3.471 -0.000 -0.684) 3.538 1.086 ( -1.687 -0.000 -4.013) 4.353 1.129 ( -1.215 0.000 0.747) 1.426 1.159 ( -0.485 -0.000 -1.387) 1.469 1.183 ( -0.647 -0.000 -1.202) 1.366 1.322 ( -3.535 0.000 0.879) 3.642 1.327 ( -3.583 0.000 0.759) 3.663 1.376 ( -2.066 0.000 -1.129) 2.354 1.447 ( 0.747 0.000 1.151) 1.373 1.492 ( -0.823 0.000 0.530) 0.978 1.635 ( 4.780 -0.000 0.908) 4.866 1.778 ( 0.316 0.000 5.310) 5.320 1.892 ( 0.233 -0.000 -0.646) 0.686 1.945 ( 0.951 -0.000 0.473) 1.062 2.469 ( -3.841 0.000 -1.268) 4.044 2.591 ( 6.618 -0.000 -1.056) 6.702 2.837 ( 1.888 -0.000 -0.195) 1.898 3.036 ( 0.725 0.000 4.454) 4.512 3.068 ( 3.191 0.000 13.528) 13.899 3.199 ( -4.587 0.000 10.531) 11.487 3.297 ( -0.681 0.000 2.435) 2.528 3.334 ( 0.922 0.000 3.747) 3.859 3.632 ( -1.459 0.000 -1.457) 2.062 3.723 ( 2.775 -0.000 2.572) 3.783 3.823 ( -1.963 0.000 0.474) 2.020 3.839 ( 2.371 -0.000 -5.691) 6.165 4.296 ( -0.144 -0.000 -14.352) 14.353 4.329 ( -7.411 -0.000 -8.941) 11.613 4.679 ( -2.126 0.000 3.047) 3.715 4.917 ( -1.128 0.000 2.940) 3.149 5.143 ( 2.685 -0.000 -2.596) 3.735 5.165 ( -1.417 0.000 -1.346) 1.954 5.343 ( 1.198 -0.000 -0.768) 1.423 5.674 ( -1.381 0.000 4.288) 4.505 6.563 ( 1.110 -0.000 -8.066) 8.142 6.926 ( -1.952 0.000 -1.251) 2.319 7.026 ( 0.485 -0.000 -1.656) 1.726 7.373 ( -0.765 0.000 3.309) 3.396 8.107 ( 3.900 -0.000 -2.726) 4.758 8.298 ( -2.066 0.000 1.522) 2.566 8.536 ( 1.630 -0.000 -1.794) 2.424 8.723 ( -5.155 0.000 5.332) 7.416 9.636 ( 1.577 -0.000 -4.076) 4.370 9.826 ( 1.729 0.000 2.979) 3.445 10.178 ( -4.731 0.000 7.721) 9.055 10.179 ( 0.379 0.000 3.089) 3.112 11.928 ( 4.980 -0.000 -17.285) 17.988 12.043 ( -3.602 -0.000 -4.376) 5.668 12.549 ( 0.765 0.000 2.021) 2.161 12.982 ( 2.291 0.000 8.707) 9.004 13.203 ( 1.450 -0.000 -0.436) 1.515 13.337 ( 3.012 -0.000 1.458) 3.346 13.397 ( 1.024 -0.000 -7.053) 7.127 13.832 ( -6.986 0.000 2.882) 7.557 18.341 ( 4.092 -0.000 -4.327) 5.956 18.567 ( 10.538 -0.000 -24.266) 26.455 19.463 ( -10.252 0.000 8.152) 13.098 19.603 ( 8.962 0.000 14.616) 17.145 20.107 ( -1.511 -0.000 -7.538) 7.688 20.542 ( -1.879 -0.000 -4.130) 4.538 20.750 ( 3.035 -0.000 -3.502) 4.634 21.507 ( -9.996 0.000 10.785) 14.705 23.111 ( -0.409 -0.000 -0.570) 0.701 23.160 ( -0.717 0.000 2.142) 2.259 23.173 ( 0.381 -0.000 -0.081) 0.389 23.394 ( -1.724 0.000 2.653) 3.164 ======================= Grid point 32 (30/54) ======================= q-point: ( 0.37 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 2.093 7.165) 7.465 0.709 ( -0.000 9.951 7.637) 12.544 0.917 ( -0.000 0.106 -5.990) 5.991 0.921 ( 0.000 -4.558 -1.891) 4.935 0.959 ( -0.000 3.497 4.828) 5.961 1.064 ( 0.000 -2.682 -0.787) 2.795 1.116 ( -0.000 3.476 -1.151) 3.662 1.119 ( -0.000 0.788 2.158) 2.297 1.218 ( -0.000 0.781 -6.587) 6.634 1.225 ( -0.000 0.954 -1.040) 1.411 1.265 ( 0.000 0.797 2.449) 2.575 1.311 ( -0.000 3.108 3.950) 5.026 1.355 ( 0.000 -0.773 4.184) 4.255 1.369 ( -0.000 5.497 0.737) 5.547 1.460 ( 0.000 -1.116 0.277) 1.150 1.473 ( -0.000 5.394 1.151) 5.515 1.536 ( -0.000 -0.546 -2.689) 2.744 1.679 ( 0.000 -0.433 0.603) 0.742 1.803 ( 0.000 -6.666 -0.034) 6.666 1.871 ( 0.000 -6.407 -1.133) 6.507 2.510 ( -0.000 -0.187 -6.502) 6.504 2.528 ( 0.000 -0.653 -1.194) 1.361 2.720 ( 0.000 -0.328 11.101) 11.106 2.725 ( -0.000 0.152 -6.182) 6.184 2.939 ( 0.000 -1.390 4.574) 4.781 2.946 ( 0.000 -2.896 0.719) 2.984 3.112 ( -0.000 3.055 -1.255) 3.303 3.142 ( -0.000 1.002 -1.185) 1.552 3.663 ( -0.000 1.721 -2.537) 3.065 3.753 ( 0.000 -1.460 1.217) 1.901 3.874 ( -0.000 1.112 2.392) 2.638 3.985 ( 0.000 -2.245 -4.201) 4.764 4.590 ( 0.000 -5.820 -0.731) 5.865 4.629 ( 0.000 -5.190 6.758) 8.520 4.698 ( -0.000 0.605 -2.282) 2.361 4.748 ( 0.000 -1.104 5.393) 5.505 5.235 ( -0.000 2.230 -5.474) 5.911 5.287 ( -0.000 2.247 0.256) 2.261 5.372 ( 0.000 -4.835 6.370) 7.997 5.442 ( 0.000 -4.425 -3.728) 5.786 6.938 ( -0.000 1.587 -0.284) 1.612 6.990 ( 0.000 -1.128 4.958) 5.085 7.148 ( -0.000 4.188 4.060) 5.833 7.162 ( -0.000 4.134 -8.592) 9.535 8.226 ( 0.000 -3.074 -5.241) 6.076 8.256 ( 0.000 -3.312 4.849) 5.872 8.437 ( -0.000 4.021 -6.442) 7.595 8.464 ( 0.000 1.957 8.494) 8.717 9.889 ( -0.000 0.755 -7.911) 7.947 9.903 ( -0.000 1.457 -7.285) 7.429 9.935 ( 0.000 -0.954 8.393) 8.447 9.975 ( 0.000 -1.134 7.550) 7.635 12.274 ( 0.000 0.276 9.356) 9.360 12.389 ( 0.000 -3.455 -8.039) 8.750 12.560 ( -0.000 2.911 7.390) 7.943 12.570 ( -0.000 2.257 -10.224) 10.470 13.315 ( -0.000 5.305 -1.397) 5.486 13.336 ( -0.000 5.564 -5.000) 7.480 13.440 ( 0.000 -3.042 -2.383) 3.864 13.730 ( 0.000 -6.015 8.329) 10.274 18.592 ( 0.000 -0.591 7.829) 7.851 18.654 ( -0.000 -2.112 -7.596) 7.884 19.325 ( -0.000 15.469 -19.840) 25.158 19.950 ( 0.000 -5.305 4.036) 6.666 20.150 ( -0.000 0.567 -1.448) 1.555 20.481 ( 0.000 -16.570 8.925) 18.820 20.736 ( -0.000 7.313 -8.243) 11.020 21.132 ( 0.000 -7.512 14.064) 15.944 23.133 ( -0.000 1.408 1.313) 1.925 23.147 ( -0.000 1.650 -0.859) 1.860 23.216 ( -0.000 0.108 -2.176) 2.178 23.256 ( 0.000 -1.066 3.067) 3.247 ======================= Grid point 33 (31/54) ======================= q-point: (-0.13 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.148 ( 0.000 -7.541 0.000) 7.541 0.294 ( 0.000 -13.846 0.000) 13.846 0.440 ( 0.000 -19.799 0.000) 19.799 0.820 ( -0.000 6.085 -0.000) 6.085 0.972 ( -0.000 0.344 -0.000) 0.344 1.016 ( 0.000 -1.888 0.000) 1.888 1.017 ( 0.000 -1.517 0.000) 1.517 1.093 ( 0.000 -1.301 0.000) 1.301 1.162 ( 0.000 -2.753 0.000) 2.753 1.180 ( 0.000 -1.680 0.000) 1.680 1.242 ( 0.000 -1.053 0.000) 1.053 1.309 ( 0.000 -12.706 0.000) 12.706 1.332 ( 0.000 -1.298 0.000) 1.298 1.361 ( 0.000 -9.931 0.000) 9.931 1.476 ( -0.000 0.273 -0.000) 0.273 1.495 ( 0.000 -0.492 0.000) 0.492 1.775 ( -0.000 1.541 -0.000) 1.541 1.788 ( -0.000 5.849 -0.000) 5.849 1.828 ( -0.000 7.767 -0.000) 7.767 1.919 ( -0.000 2.386 -0.000) 2.386 2.358 ( -0.000 0.427 -0.000) 0.427 2.690 ( 0.000 -0.622 0.000) 0.622 2.780 ( -0.000 0.989 -0.000) 0.989 3.065 ( -0.000 4.958 -0.000) 4.958 3.258 ( -0.000 3.317 -0.000) 3.317 3.309 ( 0.000 -3.944 0.000) 3.944 3.320 ( 0.000 -0.429 0.000) 0.429 3.393 ( -0.000 0.669 -0.000) 0.669 3.473 ( 0.000 -3.940 0.000) 3.940 3.680 ( -0.000 0.198 -0.000) 0.198 3.701 ( -0.000 0.261 -0.000) 0.261 3.852 ( 0.000 -1.820 0.000) 1.820 3.894 ( -0.000 5.915 -0.000) 5.915 4.247 ( 0.000 -7.696 0.000) 7.696 4.454 ( -0.000 0.194 -0.000) 0.194 4.885 ( -0.000 3.321 -0.000) 3.321 5.044 ( -0.000 2.371 -0.000) 2.371 5.132 ( -0.000 3.435 -0.000) 3.435 5.451 ( 0.000 -6.767 0.000) 6.767 5.622 ( -0.000 5.613 -0.000) 5.613 6.621 ( 0.000 -7.130 0.000) 7.130 6.951 ( -0.000 3.463 -0.000) 3.463 7.093 ( -0.000 2.626 -0.000) 2.626 7.402 ( 0.000 -1.325 0.000) 1.325 8.173 ( -0.000 2.492 -0.000) 2.492 8.291 ( 0.000 -2.738 0.000) 2.738 8.518 ( 0.000 -5.155 0.000) 5.155 8.663 ( 0.000 -2.184 0.000) 2.184 9.574 ( -0.000 1.354 -0.000) 1.354 9.634 ( 0.000 -0.556 0.000) 0.556 10.146 ( 0.000 -0.157 0.000) 0.157 10.340 ( 0.000 -1.316 0.000) 1.316 11.687 ( 0.000 -4.493 0.000) 4.493 11.928 ( 0.000 -1.297 0.000) 1.297 12.613 ( 0.000 -2.540 0.000) 2.540 13.170 ( 0.000 -0.000 0.000) 0.000 13.191 ( -0.000 8.515 -0.000) 8.515 13.448 ( -0.000 1.552 -0.000) 1.552 13.592 ( -0.000 5.143 -0.000) 5.143 14.139 ( 0.000 -0.553 0.000) 0.553 18.104 ( -0.000 1.164 -0.000) 1.164 18.458 ( -0.000 0.342 -0.000) 0.342 19.727 ( 0.000 -0.793 0.000) 0.793 20.056 ( 0.000 -1.492 0.000) 1.492 20.088 ( 0.000 -13.258 0.000) 13.258 20.112 ( -0.000 0.599 -0.000) 0.599 20.138 ( -0.000 7.931 -0.000) 7.931 20.989 ( 0.000 -12.071 0.000) 12.071 23.101 ( -0.000 0.309 -0.000) 0.309 23.188 ( 0.000 -1.206 0.000) 1.206 23.343 ( -0.000 2.085 -0.000) 2.085 23.395 ( 0.000 -1.034 0.000) 1.034 ======================= Grid point 34 (32/54) ======================= q-point: ( 0.13 -0.47 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -5.252 0.000 -2.101) 5.657 0.670 ( -3.446 0.000 -2.683) 4.367 0.838 ( 3.047 -0.000 2.165) 3.738 0.904 ( 1.917 0.000 3.354) 3.863 0.987 ( 1.815 -0.000 -1.731) 2.508 1.030 ( -4.149 0.000 -1.406) 4.381 1.056 ( 2.449 -0.000 -9.884) 10.183 1.109 ( -1.647 0.000 0.401) 1.695 1.185 ( 0.860 -0.000 0.782) 1.163 1.218 ( -0.031 -0.000 -2.614) 2.614 1.234 ( -1.243 -0.000 -2.045) 2.393 1.365 ( -1.658 0.000 1.854) 2.488 1.385 ( -2.565 0.000 0.695) 2.658 1.405 ( -1.328 0.000 1.213) 1.799 1.407 ( -1.456 0.000 1.439) 2.047 1.471 ( -0.179 0.000 3.440) 3.444 1.545 ( 3.137 -0.000 -0.233) 3.146 1.671 ( -1.516 0.000 3.977) 4.256 1.906 ( -0.425 -0.000 -0.523) 0.674 1.911 ( 1.075 -0.000 0.702) 1.284 2.479 ( 4.559 -0.000 -0.690) 4.611 2.567 ( -1.636 0.000 -1.643) 2.319 2.666 ( 2.219 0.000 7.161) 7.496 2.910 ( -3.592 0.000 10.109) 10.728 2.934 ( 1.007 -0.000 -2.503) 2.698 3.097 ( -1.731 0.000 4.907) 5.203 3.208 ( 1.739 0.000 4.180) 4.527 3.227 ( 0.531 0.000 5.650) 5.675 3.622 ( 3.012 -0.000 -1.531) 3.379 3.753 ( -2.290 0.000 -2.287) 3.237 3.853 ( -0.760 -0.000 -3.005) 3.100 3.902 ( 3.498 -0.000 -3.586) 5.010 4.577 ( -1.133 -0.000 -8.722) 8.795 4.594 ( -3.173 0.000 -3.617) 4.811 4.722 ( -3.593 0.000 -2.237) 4.233 4.851 ( -0.612 0.000 4.948) 4.986 5.165 ( 3.298 -0.000 -4.604) 5.664 5.209 ( 0.118 -0.000 -2.008) 2.012 5.364 ( -0.273 -0.000 -2.591) 2.605 5.570 ( -1.375 0.000 7.239) 7.369 6.799 ( -1.050 -0.000 -12.527) 12.571 7.003 ( -1.541 -0.000 -2.658) 3.072 7.014 ( 2.333 -0.000 0.481) 2.382 7.259 ( 0.401 0.000 7.873) 7.883 8.142 ( 0.808 -0.000 -4.533) 4.605 8.284 ( -1.542 0.000 2.432) 2.880 8.482 ( 3.099 -0.000 1.721) 3.545 8.647 ( -2.246 0.000 8.067) 8.374 9.733 ( 0.870 -0.000 -6.890) 6.945 9.801 ( 2.270 -0.000 -3.751) 4.384 10.077 ( -2.669 0.000 8.102) 8.530 10.097 ( -0.968 0.000 5.089) 5.180 12.200 ( 0.844 -0.000 -13.200) 13.227 12.227 ( -4.250 -0.000 -5.070) 6.616 12.467 ( 1.638 0.000 3.012) 3.429 12.742 ( 2.462 0.000 8.824) 9.161 13.211 ( -0.310 -0.000 -1.517) 1.548 13.259 ( 1.500 -0.000 1.606) 2.197 13.497 ( 3.428 -0.000 -6.019) 6.927 13.856 ( -5.038 0.000 5.771) 7.660 18.548 ( -4.336 -0.000 -15.044) 15.657 18.747 ( 11.180 -0.000 -12.769) 16.971 19.065 ( 9.320 0.000 16.811) 19.222 19.556 ( -16.432 0.000 6.851) 17.803 20.349 ( -4.988 -0.000 -8.465) 9.825 20.411 ( 8.625 -0.000 3.527) 9.318 20.890 ( 2.312 -0.000 -6.896) 7.273 21.427 ( -6.031 0.000 11.896) 13.337 23.133 ( -0.542 0.000 0.168) 0.567 23.142 ( -0.838 0.000 1.279) 1.529 23.172 ( 0.919 -0.000 -1.837) 2.054 23.340 ( -0.714 0.000 4.209) 4.269 ======================= Grid point 38 (33/54) ======================= q-point: (-0.35 0.35 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 3.019 -6.857 0.000) 7.492 0.588 ( 1.735 -12.841 0.000) 12.957 0.683 ( -2.118 3.721 -0.000) 4.282 0.871 ( 5.653 -8.863 0.000) 10.512 0.979 ( 1.471 0.798 -0.000) 1.674 1.023 ( 0.386 0.734 -0.000) 0.830 1.065 ( -0.375 -2.663 0.000) 2.689 1.088 ( -1.220 1.192 -0.000) 1.705 1.159 ( -2.650 -0.029 -0.000) 2.650 1.238 ( -0.836 -3.938 0.000) 4.025 1.302 ( 3.389 0.456 -0.000) 3.420 1.381 ( 1.566 -2.235 0.000) 2.729 1.452 ( -0.569 1.514 -0.000) 1.617 1.496 ( -2.496 -0.336 0.000) 2.518 1.525 ( -2.038 0.682 -0.000) 2.149 1.603 ( -0.469 -10.370 0.000) 10.381 1.622 ( -0.393 6.088 -0.000) 6.101 1.649 ( 2.211 5.118 -0.000) 5.575 1.742 ( -1.453 -2.335 0.000) 2.750 1.876 ( 0.678 1.800 -0.000) 1.924 2.378 ( 3.205 0.450 -0.000) 3.236 2.651 ( -3.375 1.293 -0.000) 3.614 2.755 ( 1.439 1.790 -0.000) 2.297 2.986 ( -1.638 0.653 -0.000) 1.764 3.225 ( 2.665 2.236 -0.000) 3.479 3.303 ( -1.494 -0.579 0.000) 1.602 3.336 ( 0.381 0.721 -0.000) 0.815 3.501 ( -2.730 -1.176 0.000) 2.972 3.504 ( 7.552 1.692 -0.000) 7.739 3.672 ( -0.517 1.047 -0.000) 1.168 3.718 ( 1.370 -1.770 0.000) 2.238 3.831 ( 3.103 2.522 -0.000) 3.999 3.917 ( 0.359 -3.811 0.000) 3.828 4.408 ( -3.002 -8.859 0.000) 9.354 4.538 ( -0.007 -7.166 0.000) 7.166 4.860 ( 0.822 -1.138 0.000) 1.404 4.995 ( -2.044 5.778 -0.000) 6.129 5.013 ( -0.600 0.300 -0.000) 0.671 5.493 ( 1.293 6.759 -0.000) 6.881 5.600 ( -1.127 -7.604 0.000) 7.687 6.732 ( 0.338 1.823 -0.000) 1.854 6.885 ( -0.053 -0.945 0.000) 0.946 7.031 ( -0.201 2.133 -0.000) 2.142 7.409 ( -1.913 -1.682 0.000) 2.547 8.102 ( 1.746 5.334 -0.000) 5.612 8.343 ( -1.726 -3.287 0.000) 3.713 8.582 ( 0.951 0.240 -0.000) 0.981 8.775 ( -0.500 -6.556 0.000) 6.575 9.573 ( 2.459 2.786 -0.000) 3.716 9.666 ( 1.838 -0.649 0.000) 1.949 10.160 ( 0.928 -0.293 0.000) 0.973 10.360 ( -1.478 -1.832 0.000) 2.354 11.750 ( 0.340 -0.169 0.000) 0.380 12.009 ( -1.236 -6.235 0.000) 6.356 12.682 ( 1.410 -1.966 0.000) 2.419 12.963 ( -0.655 9.315 -0.000) 9.338 13.177 ( 0.900 0.291 -0.000) 0.945 13.369 ( -2.478 2.120 -0.000) 3.261 13.509 ( 4.655 7.872 -0.000) 9.146 14.040 ( -9.580 -4.483 0.000) 10.577 18.106 ( 3.137 1.238 -0.000) 3.373 18.416 ( -4.636 -0.980 0.000) 4.739 19.648 ( -6.284 -4.856 0.000) 7.942 19.977 ( 5.440 12.050 -0.000) 13.221 19.997 ( -2.523 1.206 -0.000) 2.797 20.388 ( -3.969 -16.620 0.000) 17.087 20.449 ( 22.384 7.746 -0.000) 23.687 21.283 ( -4.141 -18.036 0.000) 18.506 23.078 ( -0.983 0.654 -0.000) 1.181 23.206 ( -1.284 -1.312 0.000) 1.836 23.300 ( 1.435 2.977 -0.000) 3.304 23.418 ( -0.394 -1.759 0.000) 1.803 ======================= Grid point 39 (34/54) ======================= q-point: ( 0.15 0.35 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.178 0.000 7.339) 7.656 0.696 ( 0.323 0.000 7.294) 7.301 0.845 ( -0.967 -0.000 -1.324) 1.640 0.889 ( -1.702 -0.000 -4.457) 4.771 1.005 ( 0.163 -0.000 -1.461) 1.470 1.084 ( -1.887 0.000 0.802) 2.050 1.113 ( 0.865 0.000 3.263) 3.376 1.126 ( 0.714 -0.000 0.177) 0.735 1.190 ( 0.054 -0.000 -0.829) 0.831 1.244 ( 0.842 -0.000 0.312) 0.898 1.254 ( 3.337 -0.000 -0.417) 3.363 1.281 ( 1.843 -0.000 -2.120) 2.809 1.320 ( 0.090 0.000 4.879) 4.879 1.360 ( -0.171 0.000 4.390) 4.393 1.421 ( -1.143 0.000 -0.256) 1.171 1.452 ( -1.948 0.000 1.819) 2.665 1.547 ( 0.688 -0.000 -3.254) 3.326 1.667 ( -1.968 0.000 0.512) 2.034 1.884 ( 0.608 -0.000 0.065) 0.612 1.932 ( -0.522 -0.000 -0.960) 1.092 2.523 ( 0.494 -0.000 -8.214) 8.229 2.536 ( -0.072 -0.000 -1.679) 1.681 2.705 ( -1.216 -0.000 -4.873) 5.022 2.712 ( -1.160 0.000 12.449) 12.503 2.967 ( 1.347 0.000 1.922) 2.347 3.019 ( 0.096 0.000 4.274) 4.275 3.092 ( 3.970 -0.000 -2.989) 4.969 3.141 ( 1.162 -0.000 -1.244) 1.702 3.655 ( 1.124 -0.000 -3.324) 3.509 3.758 ( -1.141 0.000 2.099) 2.389 3.873 ( 0.985 0.000 1.941) 2.176 3.993 ( -1.494 -0.000 -4.374) 4.622 4.667 ( -1.351 0.000 -1.206) 1.811 4.667 ( -1.010 0.000 3.114) 3.274 4.717 ( 1.327 0.000 5.935) 6.082 4.768 ( 0.651 0.000 2.376) 2.464 5.205 ( 0.697 -0.000 -1.898) 2.022 5.267 ( 0.194 -0.000 -3.511) 3.516 5.432 ( -1.150 0.000 7.626) 7.713 5.475 ( -1.571 -0.000 -5.322) 5.550 6.941 ( 1.655 0.000 2.098) 2.672 7.033 ( 1.223 0.000 10.806) 10.875 7.055 ( -1.671 -0.000 -4.652) 4.943 7.102 ( 0.142 -0.000 -7.851) 7.852 8.243 ( -2.311 0.000 -2.175) 3.174 8.290 ( -3.726 0.000 1.184) 3.909 8.394 ( 4.980 -0.000 -2.189) 5.440 8.486 ( 3.239 0.000 4.776) 5.771 9.882 ( -0.182 -0.000 -7.110) 7.113 9.889 ( 0.520 -0.000 -5.639) 5.663 9.941 ( -0.396 0.000 6.115) 6.128 9.981 ( -0.649 0.000 7.475) 7.503 12.284 ( -0.043 0.000 6.366) 6.366 12.389 ( -3.733 0.000 -2.403) 4.439 12.537 ( 1.435 0.000 6.253) 6.416 12.537 ( 0.549 -0.000 -12.909) 12.921 13.218 ( 0.256 0.000 0.649) 0.698 13.285 ( -2.168 -0.000 -3.057) 3.747 13.530 ( 4.750 -0.000 -4.635) 6.636 13.774 ( -2.104 0.000 7.847) 8.125 18.630 ( 3.062 0.000 9.932) 10.394 18.775 ( 9.270 -0.000 -8.684) 12.702 19.067 ( -7.594 -0.000 -19.546) 20.969 19.775 ( -20.642 0.000 5.402) 21.338 20.184 ( 6.129 -0.000 3.072) 6.856 20.611 ( -4.501 -0.000 -6.662) 8.040 20.858 ( 12.218 -0.000 -2.191) 12.412 21.205 ( -1.128 0.000 14.953) 14.996 23.119 ( 0.191 0.000 0.821) 0.843 23.124 ( 0.051 0.000 1.073) 1.074 23.221 ( 0.641 -0.000 -3.452) 3.511 23.263 ( -0.442 0.000 3.486) 3.514 ======================= Grid point 42 (35/54) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 8.611) 8.611 0.466 ( 0.000 0.000 11.217) 11.217 0.723 ( 0.000 0.000 12.841) 12.841 0.986 ( -0.000 -0.000 -2.270) 2.270 1.036 ( -0.000 -0.000 -0.404) 0.404 1.062 ( 0.000 0.000 2.411) 2.411 1.072 ( 0.000 0.000 1.270) 1.270 1.092 ( 0.000 0.000 2.335) 2.335 1.095 ( 0.000 0.000 0.097) 0.097 1.190 ( 0.000 0.000 5.046) 5.046 1.229 ( 0.000 0.000 1.496) 1.496 1.265 ( 0.000 0.000 0.507) 0.507 1.272 ( 0.000 0.000 3.684) 3.684 1.379 ( -0.000 -0.000 -6.064) 6.064 1.416 ( 0.000 0.000 2.787) 2.787 1.452 ( -0.000 -0.000 -1.456) 1.456 1.644 ( -0.000 -0.000 -6.058) 6.058 1.707 ( -0.000 -0.000 -1.988) 1.988 1.890 ( -0.000 -0.000 -0.940) 0.940 1.955 ( -0.000 -0.000 -0.537) 0.537 2.481 ( 0.000 0.000 8.102) 8.102 2.686 ( -0.000 -0.000 -10.377) 10.377 2.785 ( -0.000 -0.000 -15.132) 15.132 2.802 ( -0.000 -0.000 -0.145) 0.145 2.893 ( -0.000 -0.000 -4.547) 4.547 2.931 ( 0.000 0.000 3.378) 3.378 3.194 ( -0.000 -0.000 -4.116) 4.116 3.221 ( -0.000 -0.000 -8.714) 8.714 3.677 ( 0.000 0.000 0.820) 0.820 3.744 ( 0.000 0.000 0.131) 0.131 3.778 ( 0.000 0.000 5.897) 5.897 4.020 ( 0.000 0.000 3.513) 3.513 4.465 ( 0.000 0.000 12.068) 12.068 4.570 ( 0.000 0.000 11.184) 11.184 4.615 ( 0.000 0.000 4.870) 4.870 4.784 ( -0.000 -0.000 -5.336) 5.336 5.195 ( 0.000 0.000 2.277) 2.277 5.295 ( 0.000 0.000 5.883) 5.883 5.331 ( -0.000 -0.000 -2.155) 2.155 5.596 ( -0.000 -0.000 -3.991) 3.991 6.781 ( 0.000 0.000 10.370) 10.370 6.894 ( 0.000 0.000 1.292) 1.292 7.081 ( 0.000 0.000 1.529) 1.529 7.271 ( -0.000 -0.000 -5.904) 5.904 8.259 ( 0.000 0.000 5.233) 5.233 8.262 ( 0.000 0.000 0.791) 0.791 8.461 ( -0.000 -0.000 -7.047) 7.047 8.484 ( -0.000 -0.000 -7.733) 7.733 9.784 ( 0.000 0.000 6.654) 6.654 9.805 ( 0.000 0.000 8.487) 8.487 10.023 ( -0.000 -0.000 -5.402) 5.402 10.055 ( -0.000 -0.000 -7.552) 7.552 12.121 ( 0.000 0.000 7.575) 7.575 12.375 ( 0.000 0.000 5.857) 5.857 12.509 ( -0.000 -0.000 -3.073) 3.073 12.802 ( -0.000 -0.000 -11.263) 11.263 13.215 ( -0.000 -0.000 -0.356) 0.356 13.390 ( -0.000 -0.000 -3.221) 3.221 13.557 ( -0.000 -0.000 -3.632) 3.632 13.613 ( 0.000 0.000 8.646) 8.646 18.488 ( 0.000 0.000 2.881) 2.881 18.901 ( -0.000 -0.000 -13.107) 13.107 19.542 ( -0.000 -0.000 -15.794) 15.794 19.988 ( -0.000 -0.000 -0.469) 0.469 20.163 ( -0.000 -0.000 -0.173) 0.173 20.561 ( 0.000 0.000 6.492) 6.492 20.776 ( -0.000 -0.000 -4.127) 4.127 20.848 ( 0.000 0.000 17.954) 17.954 23.102 ( 0.000 0.000 0.328) 0.328 23.104 ( 0.000 0.000 0.496) 0.496 23.211 ( 0.000 0.000 1.917) 1.917 23.287 ( -0.000 -0.000 -3.198) 3.198 ======================= Grid point 43 (36/54) ======================= q-point: (-0.33 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 -6.969 -8.714) 11.158 0.597 ( 0.000 -11.093 -2.616) 11.397 0.785 ( -0.000 3.783 -5.606) 6.763 0.857 ( 0.000 -12.631 -3.540) 13.117 0.980 ( -0.000 0.997 -1.383) 1.705 1.037 ( -0.000 1.532 -1.703) 2.290 1.077 ( 0.000 -1.750 -0.409) 1.797 1.097 ( -0.000 0.301 0.196) 0.359 1.190 ( 0.000 -0.386 0.436) 0.583 1.240 ( -0.000 1.097 0.733) 1.319 1.272 ( 0.000 -4.688 -2.036) 5.111 1.371 ( -0.000 0.695 0.082) 0.700 1.432 ( -0.000 1.723 1.758) 2.462 1.492 ( 0.000 -0.811 1.811) 1.984 1.522 ( 0.000 -9.828 3.295) 10.366 1.592 ( -0.000 9.999 0.995) 10.049 1.632 ( -0.000 8.812 -0.163) 8.814 1.639 ( 0.000 -11.210 -1.556) 11.318 1.730 ( 0.000 -1.562 1.978) 2.521 1.839 ( -0.000 2.667 2.691) 3.789 2.370 ( -0.000 0.547 -2.199) 2.266 2.661 ( -0.000 2.432 1.308) 2.762 2.704 ( -0.000 1.622 3.674) 4.016 2.989 ( 0.000 2.702 9.951) 10.311 2.993 ( 0.000 -1.728 1.402) 2.225 3.283 ( 0.000 0.122 3.585) 3.587 3.320 ( 0.000 -3.017 12.068) 12.440 3.383 ( 0.000 -0.301 4.918) 4.928 3.590 ( -0.000 1.035 -0.330) 1.087 3.593 ( -0.000 -0.452 -8.399) 8.411 3.734 ( -0.000 0.815 0.194) 0.838 3.812 ( -0.000 1.358 -6.747) 6.882 4.157 ( -0.000 -2.472 -13.337) 13.564 4.517 ( 0.000 -7.842 -5.891) 9.808 4.541 ( 0.000 -7.446 -0.552) 7.466 4.836 ( 0.000 -1.693 1.560) 2.302 5.029 ( -0.000 6.038 -1.777) 6.294 5.091 ( -0.000 -0.467 -5.921) 5.939 5.462 ( -0.000 7.105 1.603) 7.284 5.562 ( 0.000 -7.116 4.216) 8.271 6.812 ( -0.000 -1.487 -6.705) 6.868 6.907 ( -0.000 2.346 -2.356) 3.325 7.025 ( -0.000 1.001 0.707) 1.225 7.390 ( 0.000 -1.186 3.217) 3.429 8.106 ( -0.000 4.045 -1.598) 4.349 8.344 ( 0.000 -2.246 0.844) 2.399 8.506 ( 0.000 -0.444 5.757) 5.774 8.759 ( 0.000 -4.536 2.709) 5.283 9.609 ( -0.000 1.634 -5.961) 6.180 9.673 ( -0.000 -0.319 -2.410) 2.431 10.133 ( 0.000 -1.062 1.814) 2.102 10.285 ( 0.000 -1.899 7.348) 7.589 11.848 ( -0.000 -1.345 -8.678) 8.782 12.153 ( 0.000 -3.899 -10.255) 10.971 12.628 ( 0.000 -0.596 3.655) 3.704 12.899 ( -0.000 6.591 5.450) 8.552 13.231 ( -0.000 4.243 -4.718) 6.346 13.400 ( -0.000 1.104 0.892) 1.420 13.440 ( -0.000 7.533 0.481) 7.548 13.995 ( 0.000 -6.337 11.311) 12.965 18.458 ( -0.000 13.390 -27.851) 30.903 18.466 ( 0.000 -1.204 -0.458) 1.289 19.384 ( 0.000 4.730 17.782) 18.400 20.066 ( 0.000 -1.007 3.124) 3.282 20.075 ( -0.000 0.115 -2.243) 2.246 20.323 ( -0.000 6.176 -17.871) 18.908 20.393 ( 0.000 -16.687 3.002) 16.955 21.273 ( 0.000 -17.081 4.488) 17.660 23.096 ( -0.000 0.445 -0.703) 0.832 23.215 ( 0.000 -1.175 0.530) 1.288 23.263 ( -0.000 2.999 1.846) 3.521 23.374 ( 0.000 -2.520 3.800) 4.560 ======================= Grid point 45 (37/54) ======================= q-point: ( 0.42 -0.43 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -3.561 -2.753 0.000) 4.501 0.654 ( 2.529 -2.451 0.000) 3.522 0.732 ( -9.909 0.356 -0.000) 9.915 0.903 ( 6.402 2.246 -0.000) 6.784 0.973 ( 1.401 2.454 -0.000) 2.825 1.018 ( 0.818 0.931 -0.000) 1.240 1.070 ( -1.758 1.366 -0.000) 2.226 1.109 ( -3.435 -0.527 0.000) 3.475 1.130 ( -0.806 -1.309 0.000) 1.537 1.232 ( -5.764 1.861 -0.000) 6.057 1.251 ( 1.256 8.184 -0.000) 8.280 1.317 ( -0.022 0.600 -0.000) 0.600 1.426 ( -0.425 0.269 -0.000) 0.503 1.459 ( -2.145 2.136 -0.000) 3.028 1.477 ( -0.979 -1.290 0.000) 1.619 1.510 ( -1.509 1.926 -0.000) 2.446 1.579 ( 2.235 2.112 -0.000) 3.075 1.808 ( -0.641 -6.516 0.000) 6.548 1.812 ( 0.554 -2.447 0.000) 2.509 1.902 ( 1.075 -2.091 0.000) 2.351 2.455 ( 5.374 0.221 0.000) 5.378 2.546 ( -3.841 1.304 -0.000) 4.056 2.772 ( 1.452 -0.972 0.000) 1.747 3.012 ( -0.208 -3.835 0.000) 3.841 3.244 ( 3.891 1.795 -0.000) 4.285 3.299 ( -0.559 -0.685 0.000) 0.885 3.330 ( 0.972 0.794 -0.000) 1.256 3.444 ( -3.318 0.600 -0.000) 3.372 3.583 ( 4.399 1.065 -0.000) 4.526 3.639 ( 0.617 1.720 -0.000) 1.827 3.787 ( 0.195 -3.212 0.000) 3.218 3.904 ( 4.457 -2.004 0.000) 4.887 3.984 ( -2.090 -2.525 0.000) 3.278 4.413 ( -9.503 -1.982 0.000) 9.708 4.675 ( -3.216 -6.772 0.000) 7.497 4.926 ( -0.534 -3.288 0.000) 3.331 4.958 ( 3.281 -3.978 0.000) 5.156 5.061 ( 0.526 -5.602 0.000) 5.626 5.390 ( 2.498 6.935 -0.000) 7.371 5.711 ( -3.168 -6.333 0.000) 7.081 6.574 ( 1.331 10.380 -0.000) 10.465 6.966 ( -0.414 -3.040 0.000) 3.068 6.982 ( 0.062 2.042 -0.000) 2.043 7.412 ( -1.669 -1.792 0.000) 2.449 8.035 ( 4.317 5.753 -0.000) 7.193 8.352 ( -2.886 -1.720 0.000) 3.360 8.556 ( -0.436 2.368 -0.000) 2.408 8.846 ( -3.769 -3.454 0.000) 5.112 9.567 ( 2.048 1.501 -0.000) 2.539 9.742 ( 3.093 -2.653 0.000) 4.075 10.186 ( 1.020 -0.259 0.000) 1.053 10.356 ( -2.624 -1.385 0.000) 2.967 11.716 ( -0.552 2.685 -0.000) 2.741 12.055 ( -4.754 -3.031 0.000) 5.638 12.626 ( -0.163 5.661 -0.000) 5.663 12.988 ( 6.061 -4.314 0.000) 7.439 13.174 ( 1.252 2.740 -0.000) 3.012 13.315 ( 0.870 0.988 -0.000) 1.316 13.409 ( 2.523 8.173 -0.000) 8.554 13.965 ( -7.342 -2.949 0.000) 7.912 18.174 ( 5.697 0.303 0.000) 5.705 18.335 ( -6.368 -1.239 0.000) 6.487 19.645 ( -5.681 -3.906 0.000) 6.894 19.850 ( 6.374 10.071 -0.000) 11.919 19.927 ( 0.518 2.389 -0.000) 2.444 20.559 ( -8.912 -10.251 0.000) 13.583 20.620 ( 12.747 6.337 -0.000) 14.235 21.533 ( -8.604 -17.010 0.000) 19.062 23.078 ( 0.204 -1.780 0.000) 1.792 23.174 ( -1.579 1.334 -0.000) 2.068 23.267 ( 1.469 3.593 -0.000) 3.882 23.439 ( -1.022 -1.209 0.000) 1.582 ======================= Grid point 48 (38/54) ======================= q-point: (-0.56 0.39 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.663 -5.793 -5.975) 8.349 0.719 ( -1.280 0.609 -5.922) 6.089 0.815 ( 3.823 -3.526 -1.949) 5.554 0.910 ( -4.954 4.917 -1.251) 7.092 0.946 ( 1.526 5.452 -0.350) 5.673 0.995 ( 0.598 1.460 0.675) 1.716 1.100 ( 0.201 0.115 -0.291) 0.372 1.112 ( 1.192 -1.524 -0.712) 2.062 1.164 ( -0.510 -0.320 -1.319) 1.449 1.191 ( 0.445 3.370 2.222) 4.061 1.300 ( 0.471 6.491 -0.268) 6.514 1.372 ( -2.216 -4.466 -1.652) 5.252 1.402 ( 0.285 -1.306 1.944) 2.359 1.469 ( -0.913 -0.670 1.057) 1.549 1.502 ( -1.363 1.390 1.386) 2.390 1.512 ( -0.596 0.674 0.890) 1.266 1.566 ( -1.467 2.395 1.627) 3.245 1.772 ( -0.997 -0.201 2.700) 2.885 1.829 ( 0.059 -6.059 -0.658) 6.095 1.861 ( 1.411 -4.169 1.414) 4.623 2.384 ( 3.408 0.933 -1.333) 3.776 2.593 ( -1.718 1.597 0.222) 2.356 2.736 ( 2.528 -0.727 1.854) 3.219 2.961 ( 1.424 0.657 11.031) 11.142 3.041 ( -1.636 -3.169 -0.437) 3.593 3.260 ( 0.931 1.249 4.200) 4.480 3.325 ( -2.524 -1.543 7.113) 7.703 3.377 ( -1.370 0.911 6.833) 7.028 3.600 ( 2.073 -0.362 3.883) 4.417 3.661 ( 4.397 -0.818 -8.412) 9.527 3.702 ( -0.977 1.337 -2.379) 2.898 3.821 ( 1.676 -0.029 -2.752) 3.222 4.254 ( -0.097 -5.515 -13.760) 14.824 4.619 ( -5.618 -4.287 -1.936) 7.327 4.720 ( -3.240 -7.205 0.975) 7.960 4.908 ( -0.081 -3.520 1.847) 3.977 4.940 ( 2.334 -0.498 -4.111) 4.753 5.115 ( -0.283 -3.648 -5.673) 6.751 5.338 ( 2.646 6.664 0.122) 7.171 5.694 ( -1.889 -6.195 5.852) 8.729 6.666 ( 0.119 9.455 -9.335) 13.287 6.971 ( 0.425 -3.089 -0.017) 3.118 6.994 ( -0.206 1.533 -0.997) 1.840 7.398 ( -0.816 -0.606 4.041) 4.167 8.029 ( 2.235 4.624 -5.018) 7.181 8.370 ( -1.269 -0.904 2.360) 2.827 8.513 ( 0.277 0.162 4.243) 4.255 8.830 ( -1.767 -3.240 6.100) 7.129 9.591 ( 1.290 1.399 -5.451) 5.774 9.701 ( 1.880 -0.766 -1.325) 2.424 10.157 ( 0.242 -0.760 1.290) 1.516 10.301 ( -1.550 -0.857 7.711) 7.912 11.868 ( -0.103 -0.426 -11.739) 11.747 12.208 ( -3.929 -2.879 -5.297) 7.197 12.584 ( 0.445 4.970 3.791) 6.267 12.830 ( 3.469 0.594 4.232) 5.504 13.186 ( 1.443 2.165 -2.652) 3.716 13.305 ( 0.592 4.352 0.009) 4.392 13.386 ( 0.482 1.407 -0.473) 1.561 14.025 ( -4.291 -2.321 5.310) 7.211 18.283 ( 0.274 3.822 -16.437) 16.878 18.478 ( -1.744 -1.620 -3.397) 4.148 19.345 ( 4.798 2.790 19.365) 20.145 19.854 ( -10.912 -1.251 0.561) 10.998 20.200 ( -0.404 5.062 -15.347) 16.166 20.336 ( 13.394 2.606 1.769) 13.759 20.694 ( -2.350 -11.669 0.157) 11.904 21.573 ( -3.676 -13.568 6.575) 15.519 23.092 ( -0.316 -1.008 -1.026) 1.473 23.192 ( -1.022 1.757 0.961) 2.248 23.227 ( 0.509 1.754 1.497) 2.361 23.414 ( -0.091 -1.280 3.051) 3.310 ======================= Grid point 50 (39/54) ======================= q-point: ( 0.20 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -8.031 0.000 -0.000) 8.031 0.496 ( -10.512 0.000 -0.000) 10.512 0.779 ( 4.740 -0.000 0.000) 4.740 0.808 ( -18.711 0.000 -0.000) 18.711 0.953 ( 1.406 -0.000 0.000) 1.406 1.010 ( 4.082 -0.000 0.000) 4.082 1.015 ( -0.072 0.000 -0.000) 0.072 1.016 ( -1.206 0.000 -0.000) 1.206 1.145 ( 0.153 -0.000 0.000) 0.153 1.147 ( -0.983 0.000 -0.000) 0.983 1.169 ( -1.420 0.000 -0.000) 1.420 1.334 ( -2.949 0.000 -0.000) 2.949 1.348 ( -2.844 0.000 -0.000) 2.844 1.351 ( -3.983 0.000 -0.000) 3.983 1.459 ( 0.904 -0.000 0.000) 0.904 1.496 ( -0.668 0.000 -0.000) 0.668 1.646 ( 4.977 -0.000 0.000) 4.977 1.861 ( -0.655 0.000 -0.000) 0.655 1.863 ( 1.750 -0.000 0.000) 1.750 1.950 ( 0.842 -0.000 0.000) 0.842 2.459 ( -4.083 0.000 -0.000) 4.083 2.560 ( 5.576 -0.000 0.000) 5.576 2.828 ( 1.453 -0.000 0.000) 1.453 3.078 ( 2.111 -0.000 0.000) 2.111 3.301 ( 0.212 -0.000 0.000) 0.212 3.308 ( 4.602 -0.000 0.000) 4.602 3.330 ( -0.520 0.000 -0.000) 0.520 3.371 ( -3.149 0.000 -0.000) 3.149 3.633 ( 2.604 -0.000 0.000) 2.604 3.647 ( 2.016 -0.000 0.000) 2.016 3.844 ( 0.047 -0.000 0.000) 0.047 3.934 ( -4.003 0.000 -0.000) 4.003 4.035 ( 5.093 -0.000 0.000) 5.093 4.209 ( -10.589 0.000 -0.000) 10.589 4.745 ( 1.242 -0.000 0.000) 1.242 4.949 ( -0.959 0.000 -0.000) 0.959 5.121 ( 2.425 -0.000 0.000) 2.425 5.151 ( -2.159 0.000 -0.000) 2.159 5.328 ( 2.345 -0.000 0.000) 2.345 5.725 ( -2.592 0.000 -0.000) 2.592 6.471 ( 2.319 -0.000 0.000) 2.319 6.913 ( -1.765 0.000 -0.000) 1.765 7.005 ( -0.280 0.000 -0.000) 0.280 7.409 ( -1.189 0.000 -0.000) 1.189 8.063 ( 5.492 -0.000 0.000) 5.492 8.316 ( -2.667 0.000 -0.000) 2.667 8.498 ( -1.808 0.000 -0.000) 1.808 8.785 ( -5.616 0.000 -0.000) 5.616 9.590 ( 1.847 -0.000 0.000) 1.847 9.881 ( 6.040 -0.000 0.000) 6.040 10.211 ( 1.112 -0.000 0.000) 1.112 10.311 ( -4.003 0.000 -0.000) 4.003 11.658 ( -1.275 0.000 -0.000) 1.275 11.993 ( -4.025 0.000 -0.000) 4.025 12.571 ( 0.590 -0.000 0.000) 0.590 13.124 ( 1.075 -0.000 0.000) 1.075 13.170 ( 5.858 -0.000 0.000) 5.858 13.300 ( -2.134 0.000 -0.000) 2.134 13.353 ( 3.257 -0.000 0.000) 3.257 13.864 ( -7.162 0.000 -0.000) 7.162 18.233 ( -5.636 0.000 -0.000) 5.636 18.295 ( 6.909 -0.000 0.000) 6.909 19.561 ( -6.208 0.000 -0.000) 6.208 19.838 ( 4.876 -0.000 0.000) 4.876 19.950 ( 3.552 -0.000 0.000) 3.552 20.476 ( -10.648 0.000 -0.000) 10.648 20.724 ( 7.218 -0.000 0.000) 7.218 21.644 ( -5.345 0.000 -0.000) 5.345 23.104 ( -0.108 0.000 -0.000) 0.108 23.174 ( 0.008 -0.000 0.000) 0.008 23.192 ( 0.372 -0.000 0.000) 0.372 23.425 ( -1.893 0.000 -0.000) 1.893 ======================= Grid point 51 (40/54) ======================= q-point: ( 0.70 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.006 -3.041 -1.516) 3.397 0.808 ( -0.006 3.041 1.516) 3.397 0.876 ( 0.062 -0.193 -7.825) 7.828 0.876 ( 0.062 0.193 7.825) 7.828 1.076 ( -3.262 -0.048 -0.428) 3.290 1.076 ( -3.262 0.048 0.428) 3.290 1.142 ( 1.978 -0.625 -0.420) 2.116 1.142 ( 1.978 0.625 0.420) 2.116 1.250 ( -1.632 -0.482 -3.485) 3.878 1.250 ( -1.632 0.482 3.485) 3.878 1.321 ( 0.527 0.367 -4.148) 4.198 1.321 ( 0.527 -0.367 4.148) 4.198 1.380 ( 1.375 -0.453 -1.015) 1.768 1.380 ( 1.375 0.453 1.015) 1.768 1.484 ( -0.741 -2.399 -5.301) 5.866 1.484 ( -0.741 2.399 5.301) 5.866 1.618 ( 0.746 -2.926 0.522) 3.064 1.618 ( 0.746 2.926 -0.522) 3.064 1.695 ( 0.407 -2.529 -3.715) 4.513 1.695 ( 0.407 2.529 3.715) 4.513 2.530 ( -0.319 0.151 -3.508) 3.526 2.530 ( -0.319 -0.151 3.508) 3.526 2.731 ( -0.318 0.011 -7.787) 7.793 2.731 ( -0.318 -0.011 7.787) 7.793 2.992 ( -1.710 0.242 -5.535) 5.798 2.992 ( -1.710 -0.242 5.535) 5.798 3.122 ( 0.822 1.067 -3.976) 4.197 3.122 ( 0.822 -1.067 3.976) 4.197 3.713 ( -0.131 0.291 -2.477) 2.497 3.713 ( -0.131 -0.291 2.477) 2.497 3.915 ( 0.156 -0.950 -5.593) 5.676 3.915 ( 0.156 0.950 5.593) 5.676 4.537 ( 0.029 0.471 -3.155) 3.190 4.537 ( 0.029 -0.471 3.155) 3.190 4.735 ( -0.331 -0.072 -4.095) 4.108 4.735 ( -0.331 0.072 4.095) 4.108 5.259 ( 0.579 0.714 -7.626) 7.681 5.259 ( 0.579 -0.714 7.626) 7.681 5.329 ( 0.467 -0.282 -6.461) 6.484 5.329 ( 0.467 0.282 6.461) 6.484 6.993 ( -0.462 0.351 -1.366) 1.484 6.993 ( -0.462 -0.351 1.366) 1.484 7.209 ( -0.089 -0.181 -6.947) 6.950 7.209 ( -0.089 0.181 6.947) 6.950 8.220 ( -0.338 0.332 -5.101) 5.123 8.220 ( -0.338 -0.332 5.101) 5.123 8.482 ( 0.056 0.162 -5.863) 5.866 8.482 ( 0.056 -0.162 5.863) 5.866 9.919 ( -0.420 -0.321 -6.221) 6.243 9.919 ( -0.420 0.321 6.221) 6.243 9.928 ( 0.522 1.337 -5.764) 5.940 9.928 ( 0.522 -1.337 5.764) 5.940 12.312 ( 0.061 -0.982 -10.538) 10.584 12.312 ( 0.061 0.982 10.538) 10.584 12.590 ( 0.105 -0.039 -9.348) 9.349 12.590 ( 0.105 0.039 9.348) 9.349 13.414 ( -1.358 -3.780 -2.523) 4.743 13.414 ( -1.358 3.780 2.523) 4.743 13.506 ( 1.439 2.478 -5.675) 6.357 13.506 ( 1.439 -2.478 5.675) 6.357 18.841 ( -10.895 -4.360 -13.256) 17.704 18.841 ( -10.895 4.360 13.256) 17.704 19.165 ( 15.323 7.505 -13.632) 21.839 19.165 ( 15.323 -7.505 13.632) 21.839 20.630 ( -11.173 -12.705 -5.379) 17.754 20.630 ( -11.173 12.705 5.379) 17.754 20.803 ( 7.061 -2.222 -2.251) 7.737 20.803 ( 7.061 2.222 2.251) 7.737 23.163 ( -0.055 -0.213 -2.858) 2.866 23.163 ( -0.055 0.213 2.858) 2.866 23.225 ( 0.069 0.314 -2.530) 2.550 23.225 ( 0.069 -0.314 2.530) 2.550 ======================= Grid point 54 (41/54) ======================= q-point: (-0.54 0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -4.358 -7.266) 8.472 0.820 ( 0.000 -0.219 0.406) 0.461 0.828 ( 0.000 -0.179 0.009) 0.179 0.885 ( -0.000 4.580 0.888) 4.665 0.994 ( -0.000 7.568 -0.220) 7.571 1.000 ( -0.000 1.028 -3.853) 3.988 1.106 ( 0.000 -1.288 -2.419) 2.740 1.109 ( -0.000 1.536 0.168) 1.545 1.169 ( -0.000 0.935 1.127) 1.465 1.191 ( 0.000 -0.769 -1.738) 1.901 1.303 ( -0.000 4.222 -0.303) 4.233 1.343 ( 0.000 -0.422 2.597) 2.631 1.414 ( 0.000 -3.328 -0.714) 3.404 1.442 ( -0.000 2.125 3.102) 3.760 1.454 ( 0.000 -1.635 2.285) 2.810 1.503 ( -0.000 4.579 1.449) 4.803 1.540 ( -0.000 0.715 1.769) 1.908 1.723 ( 0.000 0.760 3.122) 3.213 1.815 ( 0.000 -6.620 0.977) 6.692 1.846 ( 0.000 -6.302 -1.004) 6.381 2.403 ( -0.000 1.902 -3.487) 3.973 2.580 ( 0.000 -0.331 6.136) 6.145 2.634 ( -0.000 0.205 -2.554) 2.562 2.865 ( 0.000 -2.147 0.342) 2.174 3.043 ( 0.000 -4.883 2.685) 5.573 3.070 ( 0.000 0.011 13.460) 13.460 3.161 ( -0.000 2.677 4.256) 5.028 3.197 ( 0.000 1.115 7.811) 7.890 3.595 ( -0.000 2.674 -3.227) 4.191 3.755 ( 0.000 -2.779 -2.057) 3.457 3.847 ( -0.000 -1.128 -7.593) 7.676 3.865 ( -0.000 2.424 -2.784) 3.692 4.498 ( 0.000 -6.657 -8.050) 10.445 4.672 ( 0.000 -0.417 -0.404) 0.581 4.720 ( 0.000 -8.576 2.162) 8.845 4.845 ( 0.000 -2.598 3.919) 4.702 5.073 ( -0.000 0.140 -8.252) 8.253 5.287 ( 0.000 -3.498 -7.505) 8.280 5.297 ( -0.000 5.900 0.342) 5.909 5.559 ( 0.000 -5.131 7.780) 9.319 6.894 ( -0.000 5.111 -8.110) 9.586 6.976 ( -0.000 0.995 -3.731) 3.862 7.020 ( 0.000 -0.434 -0.813) 0.921 7.278 ( 0.000 2.188 6.886) 7.225 8.129 ( -0.000 -0.148 -4.943) 4.945 8.348 ( -0.000 1.583 -1.026) 1.886 8.383 ( 0.000 -1.626 6.542) 6.741 8.669 ( 0.000 -0.431 9.711) 9.721 9.733 ( -0.000 1.301 -7.862) 7.969 9.749 ( -0.000 0.412 -5.080) 5.097 10.103 ( 0.000 -1.323 4.232) 4.434 10.127 ( 0.000 -0.769 9.112) 9.144 12.155 ( -0.000 -3.890 -13.336) 13.892 12.383 ( -0.000 0.932 -7.232) 7.292 12.455 ( -0.000 2.663 7.292) 7.763 12.698 ( -0.000 3.448 5.480) 6.474 13.242 ( -0.000 2.512 -3.868) 4.612 13.299 ( -0.000 5.421 -0.229) 5.425 13.399 ( 0.000 -0.921 -1.370) 1.651 13.910 ( 0.000 -4.633 8.202) 9.420 18.540 ( 0.000 -1.951 -3.275) 3.812 18.704 ( -0.000 3.205 -10.487) 10.966 18.979 ( -0.000 10.331 1.446) 10.432 20.022 ( 0.000 -1.132 2.828) 3.046 20.119 ( 0.000 -0.515 -1.355) 1.450 20.517 ( -0.000 5.849 -12.322) 13.639 20.633 ( 0.000 -14.070 5.404) 15.072 21.409 ( 0.000 -10.612 11.425) 15.593 23.124 ( 0.000 -0.732 -1.435) 1.611 23.167 ( -0.000 2.013 1.696) 2.632 23.199 ( -0.000 1.260 0.613) 1.401 23.334 ( 0.000 -1.464 3.980) 4.241 ======================= Grid point 56 (42/54) ======================= q-point: ( 0.22 -0.38 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -4.835 0.000 -5.175) 7.082 0.628 ( -4.423 0.000 -0.181) 4.427 0.816 ( 3.074 -0.000 -8.890) 9.407 0.892 ( 2.444 -0.000 2.099) 3.221 0.950 ( 2.469 -0.000 -0.986) 2.659 0.992 ( 0.793 0.000 1.458) 1.659 1.020 ( -5.353 0.000 0.655) 5.393 1.131 ( -2.499 0.000 0.642) 2.580 1.168 ( -0.465 -0.000 -1.760) 1.820 1.173 ( -3.574 0.000 -2.699) 4.479 1.187 ( 0.731 -0.000 -0.325) 0.801 1.388 ( -3.820 0.000 -0.100) 3.821 1.399 ( -3.866 0.000 1.221) 4.055 1.424 ( -2.747 0.000 0.406) 2.776 1.434 ( 0.516 0.000 0.828) 0.976 1.510 ( -1.052 0.000 0.731) 1.282 1.552 ( 3.694 -0.000 0.650) 3.750 1.769 ( 0.513 0.000 4.419) 4.449 1.892 ( -0.196 -0.000 -0.859) 0.881 1.926 ( 0.952 -0.000 0.602) 1.126 2.467 ( 6.204 -0.000 -0.848) 6.262 2.536 ( -3.016 0.000 -0.778) 3.115 2.796 ( 2.394 -0.000 1.122) 2.644 3.005 ( 3.260 0.000 11.277) 11.739 3.039 ( -1.190 0.000 2.365) 2.648 3.266 ( -1.550 0.000 6.697) 6.874 3.319 ( -1.593 0.000 1.747) 2.364 3.319 ( -0.181 0.000 7.446) 7.448 3.656 ( -1.117 -0.000 -3.971) 4.126 3.664 ( 3.273 -0.000 3.056) 4.478 3.772 ( 4.600 -0.000 -4.539) 6.463 3.837 ( 0.278 -0.000 -0.234) 0.363 4.308 ( -1.101 -0.000 -15.180) 15.220 4.496 ( -9.756 0.000 -4.931) 10.932 4.706 ( -1.437 0.000 0.961) 1.729 4.937 ( -0.938 0.000 2.814) 2.966 5.084 ( 3.542 -0.000 -2.288) 4.217 5.185 ( -0.611 0.000 -0.410) 0.736 5.304 ( 3.109 -0.000 -2.984) 4.309 5.715 ( -2.797 0.000 5.904) 6.533 6.549 ( 0.443 -0.000 -9.728) 9.738 6.958 ( -1.326 0.000 -1.501) 2.003 7.014 ( 0.735 -0.000 -0.232) 0.771 7.389 ( -0.891 0.000 4.157) 4.251 8.032 ( 3.902 -0.000 -5.315) 6.594 8.341 ( -2.373 0.000 2.495) 3.443 8.517 ( 0.577 0.000 1.132) 1.270 8.811 ( -3.932 0.000 6.261) 7.393 9.604 ( 1.729 -0.000 -4.666) 4.976 9.768 ( 3.576 -0.000 0.186) 3.581 10.171 ( 0.390 0.000 1.886) 1.925 10.260 ( -3.601 0.000 8.475) 9.208 11.878 ( 1.035 -0.000 -14.894) 14.930 12.130 ( -5.566 0.000 -3.576) 6.616 12.533 ( 0.822 0.000 2.378) 2.516 12.920 ( 4.300 0.000 7.653) 8.778 13.173 ( 1.516 -0.000 -2.462) 2.891 13.289 ( 1.995 -0.000 1.106) 2.281 13.382 ( 0.484 -0.000 -4.188) 4.216 13.956 ( -5.913 0.000 3.393) 6.818 18.278 ( 2.555 -0.000 -9.419) 9.759 18.481 ( 0.595 -0.000 -10.855) 10.872 19.438 ( 8.166 0.000 17.385) 19.207 19.665 ( -11.074 0.000 3.366) 11.574 20.128 ( -0.837 -0.000 -12.060) 12.089 20.491 ( 7.346 -0.000 3.943) 8.338 20.754 ( -3.286 -0.000 -5.690) 6.570 21.649 ( -5.664 0.000 8.090) 9.876 23.115 ( -0.003 -0.000 -1.065) 1.065 23.168 ( 0.049 0.000 0.573) 0.575 23.176 ( -1.075 0.000 1.658) 1.976 23.419 ( -0.864 0.000 2.894) 3.021 ======================= Grid point 59 (43/54) ======================= q-point: ( 0.23 -0.57 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -1.478 0.000 2.465) 2.874 0.740 ( -3.844 0.000 -2.770) 4.738 0.798 ( 0.817 -0.000 -2.006) 2.166 0.869 ( 2.145 0.000 2.588) 3.362 0.958 ( 0.482 -0.000 -3.113) 3.150 1.020 ( 1.643 -0.000 -7.465) 7.644 1.084 ( -1.585 0.000 -0.585) 1.689 1.138 ( -1.320 0.000 1.059) 1.693 1.151 ( 2.206 -0.000 0.429) 2.248 1.221 ( -0.060 -0.000 -2.366) 2.367 1.237 ( 0.563 -0.000 -0.845) 1.015 1.384 ( -0.642 0.000 5.579) 5.616 1.389 ( 0.222 0.000 2.087) 2.099 1.439 ( -1.860 0.000 1.480) 2.377 1.445 ( -0.304 0.000 2.578) 2.596 1.491 ( -2.237 0.000 2.096) 3.066 1.504 ( 1.314 -0.000 -0.846) 1.563 1.702 ( -1.472 0.000 2.543) 2.938 1.894 ( 0.637 0.000 0.789) 1.014 1.912 ( -0.135 -0.000 -0.848) 0.858 2.407 ( 2.756 -0.000 -2.992) 4.068 2.586 ( -0.280 0.000 3.714) 3.725 2.637 ( 0.738 -0.000 0.747) 1.050 2.917 ( 0.542 -0.000 -3.190) 3.236 2.988 ( -4.268 0.000 10.554) 11.384 3.113 ( -0.277 0.000 5.983) 5.990 3.167 ( 2.467 0.000 3.762) 4.498 3.199 ( 2.024 0.000 9.343) 9.560 3.579 ( 1.427 -0.000 -2.744) 3.093 3.789 ( -1.429 0.000 -0.758) 1.618 3.845 ( 2.246 -0.000 -4.866) 5.359 3.858 ( 0.087 -0.000 -6.009) 6.009 4.598 ( -0.901 -0.000 -8.563) 8.611 4.637 ( -1.442 0.000 -0.588) 1.557 4.799 ( -3.720 0.000 -0.044) 3.720 4.859 ( -0.235 0.000 5.715) 5.719 5.117 ( 1.525 -0.000 -5.626) 5.830 5.203 ( 0.388 -0.000 -1.786) 1.828 5.356 ( 0.972 -0.000 -5.800) 5.881 5.602 ( -1.605 0.000 7.968) 8.128 6.818 ( -0.872 -0.000 -13.336) 13.364 6.975 ( 1.630 -0.000 1.332) 2.105 7.022 ( -0.545 -0.000 -2.626) 2.682 7.252 ( 0.316 0.000 8.932) 8.938 8.134 ( 0.178 -0.000 -7.153) 7.156 8.312 ( -1.291 0.000 2.194) 2.546 8.427 ( 2.391 0.000 3.822) 4.508 8.670 ( -0.416 0.000 10.156) 10.164 9.721 ( 0.355 -0.000 -7.577) 7.586 9.762 ( 1.662 -0.000 -4.303) 4.612 10.112 ( -0.577 0.000 4.330) 4.369 10.119 ( -1.587 0.000 8.931) 9.071 12.199 ( -0.433 -0.000 -15.045) 15.051 12.314 ( -4.472 0.000 -3.819) 5.881 12.438 ( 1.311 0.000 4.478) 4.666 12.688 ( 2.975 0.000 7.107) 7.704 13.220 ( -0.578 -0.000 -3.026) 3.081 13.238 ( 0.693 0.000 1.158) 1.349 13.437 ( 2.616 -0.000 -3.771) 4.589 13.930 ( -2.780 0.000 6.548) 7.114 18.604 ( 4.522 -0.000 -6.184) 7.661 18.630 ( -3.739 -0.000 -20.353) 20.694 18.924 ( 5.336 0.000 16.082) 16.944 19.848 ( -13.929 0.000 2.029) 14.076 20.252 ( 8.083 -0.000 3.137) 8.670 20.423 ( -2.788 -0.000 -10.953) 11.302 20.832 ( 3.339 -0.000 -0.624) 3.397 21.505 ( -2.538 0.000 12.637) 12.890 23.141 ( -0.285 0.000 0.677) 0.734 23.156 ( -0.672 0.000 1.895) 2.010 23.158 ( 0.599 -0.000 -1.959) 2.048 23.348 ( -0.202 0.000 4.135) 4.140 ======================= Grid point 63 (44/54) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 -8.541 0.000) 8.541 0.570 ( 0.000 -12.083 0.000) 12.083 0.705 ( -0.000 4.170 -0.000) 4.170 0.814 ( 0.000 -15.279 0.000) 15.279 0.963 ( -0.000 0.640 -0.000) 0.640 1.020 ( -0.000 0.817 -0.000) 0.817 1.069 ( 0.000 -2.828 0.000) 2.828 1.099 ( -0.000 1.809 -0.000) 1.809 1.199 ( 0.000 -0.254 0.000) 0.254 1.245 ( 0.000 -5.064 0.000) 5.064 1.254 ( -0.000 0.782 -0.000) 0.782 1.363 ( 0.000 -0.909 0.000) 0.909 1.458 ( -0.000 1.793 -0.000) 1.793 1.508 ( 0.000 -1.195 0.000) 1.195 1.584 ( 0.000 -7.490 0.000) 7.490 1.602 ( -0.000 11.923 -0.000) 11.923 1.605 ( 0.000 -13.204 0.000) 13.204 1.629 ( -0.000 7.917 -0.000) 7.917 1.756 ( 0.000 -1.513 0.000) 1.513 1.869 ( -0.000 2.574 -0.000) 2.574 2.347 ( -0.000 0.562 -0.000) 0.562 2.684 ( -0.000 1.736 -0.000) 1.736 2.738 ( -0.000 2.173 -0.000) 2.173 3.004 ( -0.000 0.299 -0.000) 0.299 3.198 ( -0.000 2.141 -0.000) 2.141 3.322 ( -0.000 0.733 -0.000) 0.733 3.368 ( 0.000 -1.832 0.000) 1.832 3.379 ( -0.000 0.259 -0.000) 0.259 3.529 ( 0.000 -0.912 0.000) 0.912 3.684 ( -0.000 1.477 -0.000) 1.477 3.697 ( 0.000 -2.120 0.000) 2.120 3.798 ( -0.000 2.566 -0.000) 2.566 3.914 ( 0.000 -4.128 0.000) 4.128 4.440 ( 0.000 -10.657 0.000) 10.657 4.538 ( 0.000 -8.839 0.000) 8.839 4.851 ( 0.000 -1.293 0.000) 1.293 5.018 ( -0.000 7.348 -0.000) 7.348 5.020 ( -0.000 0.211 -0.000) 0.211 5.480 ( -0.000 7.528 -0.000) 7.528 5.611 ( 0.000 -8.320 0.000) 8.320 6.728 ( -0.000 2.022 -0.000) 2.022 6.885 ( 0.000 -1.093 0.000) 1.093 7.033 ( -0.000 2.803 -0.000) 2.803 7.432 ( 0.000 -1.381 0.000) 1.381 8.084 ( -0.000 5.942 -0.000) 5.942 8.361 ( 0.000 -3.423 0.000) 3.423 8.572 ( 0.000 -0.175 0.000) 0.175 8.780 ( 0.000 -7.627 0.000) 7.627 9.540 ( -0.000 1.744 -0.000) 1.744 9.649 ( 0.000 -0.873 0.000) 0.873 10.152 ( 0.000 -0.396 0.000) 0.396 10.375 ( 0.000 -1.871 0.000) 1.871 11.746 ( 0.000 -0.270 0.000) 0.270 12.023 ( 0.000 -7.888 0.000) 7.888 12.666 ( 0.000 -1.614 0.000) 1.614 12.970 ( -0.000 10.934 -0.000) 10.934 13.168 ( -0.000 0.319 -0.000) 0.319 13.411 ( -0.000 1.805 -0.000) 1.805 13.447 ( -0.000 8.077 -0.000) 8.077 14.145 ( -0.000 0.110 -0.000) 0.110 18.076 ( -0.000 1.230 -0.000) 1.230 18.463 ( 0.000 -0.896 0.000) 0.896 19.756 ( 0.000 -2.097 0.000) 2.097 19.922 ( -0.000 11.678 -0.000) 11.678 20.091 ( 0.000 -1.590 0.000) 1.590 20.098 ( -0.000 0.638 -0.000) 0.638 20.427 ( 0.000 -17.341 0.000) 17.341 21.322 ( 0.000 -18.293 0.000) 18.293 23.089 ( -0.000 0.609 -0.000) 0.609 23.222 ( 0.000 -1.586 0.000) 1.586 23.284 ( -0.000 3.368 -0.000) 3.368 23.422 ( 0.000 -1.424 0.000) 1.424 ======================= Grid point 64 (45/54) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 8.331) 8.331 0.690 ( 0.000 0.000 9.213) 9.213 0.857 ( -0.000 -0.000 -0.326) 0.326 0.909 ( -0.000 -0.000 -4.549) 4.549 1.006 ( -0.000 -0.000 -1.700) 1.700 1.104 ( 0.000 0.000 0.836) 0.836 1.108 ( -0.000 -0.000 -0.105) 0.105 1.111 ( 0.000 0.000 2.041) 2.041 1.203 ( -0.000 -0.000 -9.429) 9.429 1.207 ( 0.000 0.000 9.194) 9.194 1.235 ( 0.000 0.000 0.139) 0.139 1.261 ( -0.000 -0.000 -1.013) 1.013 1.319 ( 0.000 0.000 4.543) 4.543 1.364 ( 0.000 0.000 4.349) 4.349 1.434 ( 0.000 0.000 0.184) 0.184 1.470 ( 0.000 0.000 2.228) 2.228 1.540 ( -0.000 -0.000 -3.546) 3.546 1.686 ( 0.000 0.000 0.356) 0.356 1.878 ( -0.000 -0.000 -0.046) 0.046 1.937 ( -0.000 -0.000 -1.136) 1.136 2.518 ( -0.000 -0.000 -9.368) 9.368 2.537 ( -0.000 -0.000 -2.721) 2.721 2.718 ( -0.000 -0.000 -4.823) 4.823 2.724 ( 0.000 0.000 13.954) 13.954 2.958 ( 0.000 0.000 7.696) 7.696 3.018 ( 0.000 0.000 4.738) 4.738 3.042 ( -0.000 -0.000 -7.540) 7.540 3.128 ( -0.000 -0.000 -1.855) 1.855 3.645 ( -0.000 -0.000 -3.253) 3.253 3.768 ( 0.000 0.000 1.809) 1.809 3.865 ( 0.000 0.000 1.520) 1.520 4.007 ( -0.000 -0.000 -4.547) 4.547 4.685 ( 0.000 0.000 0.740) 0.740 4.686 ( -0.000 -0.000 -3.260) 3.260 4.696 ( 0.000 0.000 9.281) 9.281 4.755 ( 0.000 0.000 5.873) 5.873 5.200 ( -0.000 -0.000 -2.107) 2.107 5.264 ( -0.000 -0.000 -3.748) 3.748 5.445 ( 0.000 0.000 7.820) 7.820 5.491 ( -0.000 -0.000 -5.891) 5.891 6.925 ( 0.000 0.000 1.502) 1.502 7.021 ( 0.000 0.000 11.431) 11.431 7.077 ( -0.000 -0.000 -1.712) 1.712 7.095 ( -0.000 -0.000 -10.615) 10.615 8.305 ( -0.000 -0.000 -7.473) 7.473 8.305 ( 0.000 0.000 3.373) 3.373 8.348 ( -0.000 -0.000 -4.071) 4.071 8.431 ( 0.000 0.000 10.358) 10.358 9.883 ( -0.000 -0.000 -7.846) 7.846 9.885 ( -0.000 -0.000 -7.307) 7.307 9.946 ( 0.000 0.000 8.267) 8.267 9.987 ( 0.000 0.000 7.812) 7.812 12.285 ( 0.000 0.000 7.313) 7.313 12.438 ( -0.000 -0.000 -3.464) 3.464 12.512 ( 0.000 0.000 6.656) 6.656 12.531 ( -0.000 -0.000 -13.999) 13.999 13.216 ( 0.000 0.000 0.428) 0.428 13.312 ( -0.000 -0.000 -3.895) 3.895 13.476 ( -0.000 -0.000 -3.610) 3.610 13.794 ( 0.000 0.000 8.135) 8.135 18.609 ( 0.000 0.000 8.844) 8.844 18.678 ( -0.000 -0.000 -7.618) 7.618 19.146 ( -0.000 -0.000 -20.899) 20.899 19.996 ( 0.000 0.000 1.189) 1.189 20.149 ( -0.000 -0.000 -0.933) 0.933 20.655 ( -0.000 -0.000 -7.405) 7.405 20.693 ( 0.000 0.000 5.572) 5.572 21.214 ( 0.000 0.000 16.020) 16.020 23.117 ( 0.000 0.000 1.014) 1.014 23.123 ( 0.000 0.000 1.387) 1.387 23.215 ( -0.000 -0.000 -3.298) 3.298 23.268 ( 0.000 0.000 3.366) 3.366 ======================= Grid point 70 (46/54) ======================= q-point: (-0.48 0.47 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.425 -6.546 0.000) 6.560 0.639 ( -0.700 0.877 -0.000) 1.122 0.793 ( 4.553 -1.110 0.000) 4.687 0.893 ( -7.147 2.725 -0.000) 7.649 0.943 ( 1.503 3.256 -0.000) 3.586 1.004 ( 0.561 0.873 -0.000) 1.037 1.100 ( -1.267 0.862 -0.000) 1.533 1.100 ( 2.710 -3.166 0.000) 4.167 1.150 ( -1.302 0.271 -0.000) 1.330 1.222 ( 1.768 4.880 -0.000) 5.190 1.296 ( 0.654 6.789 -0.000) 6.821 1.348 ( -3.240 -5.807 0.000) 6.649 1.424 ( 0.055 -0.021 0.000) 0.059 1.484 ( -0.657 -2.417 0.000) 2.505 1.506 ( -2.091 2.290 -0.000) 3.101 1.529 ( -0.287 -0.357 0.000) 0.458 1.586 ( -1.995 3.250 -0.000) 3.814 1.808 ( -0.076 0.350 -0.000) 0.358 1.817 ( -0.231 -6.788 0.000) 6.792 1.878 ( 1.307 -3.341 0.000) 3.588 2.369 ( 3.394 0.395 -0.000) 3.417 2.601 ( -1.852 2.919 -0.000) 3.457 2.742 ( 1.473 -0.865 0.000) 1.709 3.033 ( -1.632 -3.883 0.000) 4.212 3.187 ( 1.916 1.200 -0.000) 2.261 3.303 ( 1.583 1.516 -0.000) 2.192 3.325 ( -2.255 -0.777 0.000) 2.386 3.486 ( 5.519 0.426 -0.000) 5.536 3.499 ( -2.218 0.865 -0.000) 2.381 3.638 ( -0.363 1.933 -0.000) 1.967 3.771 ( 1.245 -2.769 0.000) 3.036 3.823 ( 3.561 -1.043 0.000) 3.710 4.010 ( -0.826 -4.449 0.000) 4.525 4.590 ( -8.368 -7.532 0.000) 11.258 4.741 ( -3.744 -6.125 0.000) 7.179 4.895 ( 3.458 -0.978 0.000) 3.594 4.931 ( 0.069 -4.255 0.000) 4.256 5.041 ( 1.447 -3.274 0.000) 3.579 5.340 ( 2.473 7.794 -0.000) 8.177 5.766 ( -2.349 -7.456 0.000) 7.817 6.555 ( 0.722 10.903 -0.000) 10.927 6.972 ( -0.217 -3.790 0.000) 3.796 6.983 ( -0.099 1.808 -0.000) 1.811 7.443 ( -1.411 -1.369 0.000) 1.966 7.966 ( 2.700 6.664 -0.000) 7.190 8.401 ( -2.006 -1.974 0.000) 2.814 8.561 ( -0.184 1.094 -0.000) 1.110 8.900 ( -1.914 -4.515 0.000) 4.904 9.528 ( 1.880 1.503 -0.000) 2.407 9.689 ( 2.182 -1.206 0.000) 2.493 10.167 ( 0.757 -0.284 0.000) 0.809 10.397 ( -1.578 -1.549 0.000) 2.211 11.724 ( -0.285 1.735 -0.000) 1.758 12.147 ( -4.471 -5.519 0.000) 7.103 12.625 ( 0.217 6.011 -0.000) 6.015 12.881 ( 4.773 -0.874 0.000) 4.853 13.152 ( 0.905 2.622 -0.000) 2.774 13.304 ( 0.349 3.494 -0.000) 3.511 13.383 ( 0.557 2.854 -0.000) 2.908 14.086 ( -4.961 -0.696 0.000) 5.010 18.089 ( 3.178 0.431 -0.000) 3.207 18.443 ( -4.558 -1.241 0.000) 4.724 19.742 ( 4.545 9.081 -0.000) 10.155 19.755 ( -5.268 -5.373 0.000) 7.525 19.954 ( -3.928 3.023 -0.000) 4.956 20.356 ( 14.601 2.151 -0.000) 14.759 20.695 ( -5.164 -11.270 0.000) 12.396 21.646 ( -3.723 -14.567 0.000) 15.035 23.081 ( -0.390 -0.922 0.000) 1.001 23.203 ( -1.326 1.572 -0.000) 2.056 23.245 ( 0.761 1.873 -0.000) 2.021 23.449 ( -0.107 -1.076 0.000) 1.081 ======================= Grid point 73 (47/54) ======================= q-point: (-0.46 0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 -6.960 -6.918) 9.813 0.735 ( -0.000 1.355 -6.549) 6.687 0.774 ( 0.000 -2.509 -2.336) 3.428 0.922 ( -0.000 5.380 0.835) 5.445 0.985 ( -0.000 1.043 1.004) 1.448 0.989 ( -0.000 6.327 -0.118) 6.328 1.064 ( 0.000 -4.687 -1.562) 4.941 1.115 ( -0.000 2.024 0.091) 2.026 1.168 ( -0.000 1.118 -0.144) 1.127 1.188 ( -0.000 0.479 0.573) 0.746 1.291 ( -0.000 6.030 -0.460) 6.048 1.386 ( 0.000 -5.886 -1.078) 5.984 1.400 ( 0.000 -0.947 2.167) 2.365 1.483 ( 0.000 0.124 1.142) 1.149 1.509 ( 0.000 -0.628 1.945) 2.044 1.525 ( -0.000 2.557 0.454) 2.597 1.584 ( -0.000 1.478 2.020) 2.503 1.786 ( -0.000 2.292 2.242) 3.206 1.826 ( 0.000 -6.970 -0.502) 6.988 1.845 ( 0.000 -5.594 1.259) 5.734 2.352 ( -0.000 1.078 -1.470) 1.823 2.610 ( -0.000 2.263 0.118) 2.266 2.708 ( 0.000 -1.606 2.908) 3.322 2.948 ( 0.000 0.905 10.100) 10.141 3.060 ( 0.000 -4.051 -0.211) 4.056 3.245 ( -0.000 2.622 3.356) 4.259 3.365 ( 0.000 -0.868 11.813) 11.845 3.384 ( 0.000 0.213 4.505) 4.510 3.579 ( 0.000 -0.423 4.708) 4.727 3.611 ( -0.000 -1.101 -11.035) 11.090 3.714 ( -0.000 1.464 -3.274) 3.587 3.802 ( -0.000 -0.173 -2.853) 2.858 4.255 ( 0.000 -6.018 -13.707) 14.970 4.675 ( 0.000 -4.942 0.455) 4.962 4.758 ( 0.000 -11.018 2.093) 11.215 4.910 ( 0.000 -4.126 1.966) 4.570 4.912 ( -0.000 2.622 -6.058) 6.601 5.119 ( -0.000 -2.350 -7.424) 7.787 5.307 ( -0.000 7.650 0.533) 7.669 5.713 ( 0.000 -6.560 6.150) 8.992 6.665 ( -0.000 9.424 -9.753) 13.563 6.967 ( 0.000 -3.054 0.486) 3.092 6.996 ( -0.000 1.288 -1.044) 1.658 7.406 ( 0.000 -0.413 4.551) 4.570 8.007 ( -0.000 4.808 -5.477) 7.288 8.382 ( 0.000 -1.258 2.865) 3.129 8.510 ( 0.000 0.002 4.666) 4.666 8.847 ( 0.000 -3.285 6.263) 7.072 9.577 ( -0.000 1.227 -5.943) 6.068 9.682 ( -0.000 -0.437 -1.549) 1.609 10.154 ( 0.000 -0.790 0.896) 1.195 10.316 ( 0.000 -1.018 7.797) 7.863 11.869 ( -0.000 -0.500 -11.755) 11.766 12.251 ( 0.000 -4.379 -4.810) 6.505 12.578 ( -0.000 4.721 3.997) 6.186 12.794 ( -0.000 2.419 3.327) 4.113 13.172 ( -0.000 2.021 -2.505) 3.219 13.299 ( -0.000 4.845 0.112) 4.846 13.382 ( -0.000 0.588 -0.323) 0.671 14.067 ( 0.000 -1.434 5.867) 6.039 18.282 ( -0.000 4.668 -18.896) 19.464 18.498 ( 0.000 -1.497 -0.986) 1.792 19.298 ( 0.000 3.435 19.955) 20.248 20.070 ( 0.000 0.081 1.614) 1.616 20.083 ( -0.000 -1.200 -3.782) 3.968 20.213 ( -0.000 4.327 -14.214) 14.857 20.718 ( 0.000 -12.266 2.542) 12.527 21.607 ( 0.000 -13.040 6.639) 14.633 23.096 ( 0.000 -0.618 -0.950) 1.133 23.200 ( -0.000 2.554 1.283) 2.858 23.224 ( 0.000 0.433 1.282) 1.353 23.413 ( 0.000 -1.262 3.029) 3.282 ======================= Grid point 75 (48/54) ======================= q-point: ( 0.30 -0.30 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -5.513 0.000 -0.000) 5.513 0.644 ( -4.599 0.000 -0.000) 4.599 0.692 ( 4.279 -0.000 0.000) 4.279 0.918 ( 2.225 -0.000 0.000) 2.225 0.939 ( 2.248 -0.000 0.000) 2.248 1.007 ( 0.692 -0.000 0.000) 0.692 1.042 ( -1.434 0.000 -0.000) 1.434 1.100 ( -11.152 0.000 -0.000) 11.152 1.149 ( -0.457 0.000 -0.000) 0.457 1.167 ( -1.062 0.000 -0.000) 1.062 1.181 ( 0.484 -0.000 0.000) 0.484 1.386 ( -3.272 0.000 -0.000) 3.272 1.415 ( -3.848 0.000 -0.000) 3.848 1.425 ( -3.670 0.000 -0.000) 3.670 1.443 ( 0.788 -0.000 0.000) 0.788 1.517 ( -1.481 0.000 -0.000) 1.481 1.561 ( 3.654 -0.000 0.000) 3.654 1.828 ( 1.954 -0.000 0.000) 1.954 1.876 ( -0.784 0.000 -0.000) 0.784 1.933 ( 0.868 -0.000 0.000) 0.868 2.452 ( 5.573 -0.000 0.000) 5.573 2.529 ( -3.008 0.000 -0.000) 3.008 2.795 ( 1.937 -0.000 0.000) 1.937 3.060 ( -0.307 0.000 -0.000) 0.307 3.224 ( 3.868 -0.000 0.000) 3.868 3.306 ( -0.827 0.000 -0.000) 0.827 3.323 ( 1.324 -0.000 0.000) 1.324 3.434 ( -3.319 0.000 -0.000) 3.319 3.569 ( 4.193 -0.000 0.000) 4.193 3.617 ( 0.925 -0.000 0.000) 0.925 3.833 ( 1.167 -0.000 0.000) 1.167 3.932 ( 5.534 -0.000 0.000) 5.534 4.008 ( -3.693 0.000 -0.000) 3.693 4.433 ( -12.803 0.000 -0.000) 12.803 4.728 ( 0.490 -0.000 0.000) 0.490 4.967 ( -0.935 0.000 -0.000) 0.935 5.066 ( 3.206 -0.000 0.000) 3.206 5.182 ( -1.065 0.000 -0.000) 1.065 5.261 ( 4.948 -0.000 0.000) 4.948 5.789 ( -3.939 0.000 -0.000) 3.939 6.432 ( 1.684 -0.000 0.000) 1.684 6.941 ( -1.236 0.000 -0.000) 1.236 7.011 ( -0.329 0.000 -0.000) 0.329 7.434 ( -1.437 0.000 -0.000) 1.437 7.961 ( 5.077 -0.000 0.000) 5.077 8.371 ( -3.042 0.000 -0.000) 3.042 8.528 ( -1.393 0.000 -0.000) 1.393 8.884 ( -4.548 0.000 -0.000) 4.548 9.551 ( 2.253 -0.000 0.000) 2.253 9.777 ( 4.858 -0.000 0.000) 4.858 10.189 ( 1.172 -0.000 0.000) 1.172 10.375 ( -2.805 0.000 -0.000) 2.805 11.682 ( -1.264 0.000 -0.000) 1.264 12.089 ( -6.069 0.000 -0.000) 6.069 12.559 ( 0.614 -0.000 0.000) 0.614 13.041 ( 7.577 -0.000 0.000) 7.577 13.110 ( 0.475 -0.000 0.000) 0.475 13.302 ( 2.168 -0.000 0.000) 2.168 13.336 ( -1.592 0.000 -0.000) 1.592 13.994 ( -6.296 0.000 -0.000) 6.296 18.172 ( 5.845 -0.000 0.000) 5.845 18.350 ( -6.400 0.000 -0.000) 6.400 19.702 ( -8.657 0.000 -0.000) 8.657 19.737 ( 5.642 -0.000 0.000) 5.642 19.889 ( 2.721 -0.000 0.000) 2.721 20.555 ( 10.560 -0.000 0.000) 10.560 20.672 ( -9.616 0.000 -0.000) 9.616 21.742 ( -4.722 0.000 -0.000) 4.722 23.103 ( 0.182 -0.000 0.000) 0.182 23.176 ( -0.235 0.000 -0.000) 0.235 23.197 ( -0.853 0.000 -0.000) 0.853 23.452 ( -0.951 0.000 -0.000) 0.951 ======================= Grid point 81 (49/54) ======================= q-point: ( 0.32 -0.48 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -2.975 -0.000 -4.919) 5.749 0.672 ( -1.101 -0.000 -3.016) 3.210 0.753 ( 3.475 -0.000 -7.995) 8.717 0.849 ( 1.914 0.000 2.683) 3.296 0.948 ( -1.811 0.000 0.205) 1.822 0.979 ( 0.440 0.000 1.098) 1.183 1.071 ( -1.170 0.000 -0.442) 1.251 1.150 ( 2.781 -0.000 -0.239) 2.791 1.166 ( -1.308 0.000 1.295) 1.840 1.176 ( -0.287 -0.000 -1.637) 1.662 1.216 ( -0.634 -0.000 -0.858) 1.067 1.421 ( 0.184 0.000 0.994) 1.011 1.462 ( -2.404 0.000 1.359) 2.761 1.470 ( -1.883 0.000 1.400) 2.346 1.473 ( -3.308 0.000 0.453) 3.339 1.506 ( 1.172 -0.000 0.936) 1.500 1.532 ( -1.583 0.000 1.398) 2.112 1.761 ( 0.340 0.000 2.529) 2.552 1.896 ( -0.151 -0.000 -0.628) 0.646 1.912 ( 0.464 0.000 0.749) 0.881 2.372 ( 3.634 -0.000 -0.759) 3.713 2.575 ( -1.100 0.000 -1.053) 1.523 2.753 ( 1.905 0.000 2.385) 3.053 2.957 ( 1.617 0.000 9.815) 9.947 3.078 ( -2.667 0.000 0.995) 2.847 3.244 ( 2.513 0.000 3.520) 4.325 3.352 ( -1.921 0.000 11.000) 11.166 3.355 ( -2.051 0.000 2.516) 3.246 3.611 ( 2.046 0.000 4.226) 4.696 3.676 ( -0.993 -0.000 -5.580) 5.668 3.680 ( 4.668 -0.000 -6.287) 7.831 3.820 ( 1.175 -0.000 -0.776) 1.408 4.330 ( -1.029 -0.000 -15.105) 15.140 4.646 ( -4.361 0.000 1.350) 4.565 4.773 ( -6.810 0.000 -2.296) 7.187 4.952 ( -0.568 0.000 2.882) 2.937 5.015 ( 3.683 -0.000 -2.535) 4.471 5.190 ( -0.002 0.000 0.131) 0.131 5.227 ( 4.763 -0.000 -6.011) 7.669 5.766 ( -2.245 0.000 6.994) 7.346 6.545 ( 0.007 -0.000 -11.017) 11.017 6.976 ( -0.610 -0.000 -1.562) 1.676 7.002 ( 0.500 0.000 1.148) 1.253 7.404 ( -0.612 0.000 5.004) 5.041 7.970 ( 2.418 -0.000 -7.095) 7.495 8.380 ( -1.563 0.000 3.346) 3.693 8.511 ( 0.126 0.000 3.299) 3.301 8.866 ( -1.859 0.000 7.188) 7.425 9.575 ( 1.195 -0.000 -5.476) 5.604 9.710 ( 2.321 -0.000 -0.895) 2.487 10.165 ( 0.233 0.000 0.888) 0.918 10.310 ( -1.773 0.000 8.248) 8.436 11.872 ( -0.076 -0.000 -13.707) 13.707 12.240 ( -5.528 0.000 -2.762) 6.180 12.520 ( 0.538 0.000 2.726) 2.779 12.828 ( 4.903 -0.000 5.627) 7.463 13.152 ( 0.685 -0.000 -3.249) 3.321 13.262 ( 0.969 -0.000 0.872) 1.303 13.377 ( 0.144 -0.000 -1.768) 1.774 14.046 ( -3.436 0.000 3.976) 5.255 18.245 ( 1.018 -0.000 -14.025) 14.062 18.498 ( -1.554 -0.000 -3.591) 3.913 19.309 ( 5.170 0.000 19.011) 19.701 19.876 ( -11.308 0.000 0.749) 11.333 20.140 ( -0.445 -0.000 -15.244) 15.250 20.312 ( 10.918 -0.000 2.151) 11.128 20.823 ( -3.067 0.000 -0.326) 3.084 21.728 ( -2.748 0.000 7.612) 8.093 23.113 ( 0.192 -0.000 -1.272) 1.286 23.170 ( -0.127 0.000 0.946) 0.955 23.198 ( -1.162 0.000 1.744) 2.096 23.427 ( -0.065 0.000 2.921) 2.921 ======================= Grid point 84 (50/54) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 0.000 6.339) 6.339 0.789 ( -0.000 -0.000 -4.658) 4.658 0.798 ( -0.000 -0.000 -5.668) 5.668 0.833 ( 0.000 0.000 2.267) 2.267 0.979 ( -0.000 -0.000 -7.553) 7.553 0.983 ( -0.000 -0.000 -0.389) 0.389 1.096 ( -0.000 -0.000 -0.859) 0.859 1.126 ( -0.000 -0.000 -0.466) 0.466 1.153 ( 0.000 0.000 1.738) 1.738 1.221 ( -0.000 -0.000 -2.194) 2.194 1.229 ( -0.000 -0.000 -0.521) 0.521 1.387 ( 0.000 0.000 2.096) 2.096 1.391 ( 0.000 0.000 6.727) 6.727 1.445 ( 0.000 0.000 3.072) 3.072 1.460 ( 0.000 0.000 1.903) 1.903 1.491 ( -0.000 -0.000 -1.165) 1.165 1.516 ( 0.000 0.000 2.098) 2.098 1.717 ( 0.000 0.000 2.108) 2.108 1.888 ( 0.000 0.000 0.854) 0.854 1.913 ( -0.000 -0.000 -0.976) 0.976 2.381 ( -0.000 -0.000 -3.742) 3.742 2.585 ( 0.000 0.000 6.834) 6.834 2.632 ( -0.000 -0.000 -3.124) 3.124 2.914 ( -0.000 -0.000 -3.908) 3.908 3.043 ( 0.000 0.000 14.079) 14.079 3.111 ( 0.000 0.000 0.015) 0.015 3.135 ( 0.000 0.000 6.735) 6.735 3.175 ( 0.000 0.000 11.797) 11.797 3.567 ( -0.000 -0.000 -3.164) 3.164 3.804 ( 0.000 0.000 1.102) 1.102 3.823 ( -0.000 -0.000 -5.639) 5.639 3.856 ( -0.000 -0.000 -8.548) 8.548 4.607 ( -0.000 -0.000 -8.538) 8.538 4.651 ( -0.000 -0.000 -0.108) 0.108 4.836 ( 0.000 0.000 2.366) 2.366 4.861 ( 0.000 0.000 6.061) 6.061 5.106 ( -0.000 -0.000 -6.304) 6.304 5.199 ( -0.000 -0.000 -1.691) 1.691 5.342 ( -0.000 -0.000 -7.807) 7.807 5.618 ( 0.000 0.000 8.170) 8.170 6.827 ( -0.000 -0.000 -13.667) 13.667 6.959 ( 0.000 0.000 1.709) 1.709 7.027 ( -0.000 -0.000 -2.500) 2.500 7.249 ( 0.000 0.000 9.366) 9.366 8.133 ( -0.000 -0.000 -8.708) 8.708 8.326 ( 0.000 0.000 1.793) 1.793 8.403 ( 0.000 0.000 5.344) 5.344 8.673 ( 0.000 0.000 11.307) 11.307 9.718 ( -0.000 -0.000 -7.945) 7.945 9.746 ( -0.000 -0.000 -4.566) 4.566 10.118 ( 0.000 0.000 4.065) 4.065 10.134 ( 0.000 0.000 9.146) 9.146 12.205 ( -0.000 -0.000 -16.107) 16.107 12.364 ( -0.000 -0.000 -3.287) 3.287 12.424 ( 0.000 0.000 5.469) 5.469 12.653 ( 0.000 0.000 6.274) 6.274 13.227 ( -0.000 -0.000 -4.016) 4.016 13.232 ( 0.000 0.000 0.993) 0.993 13.410 ( -0.000 -0.000 -2.386) 2.386 13.957 ( 0.000 0.000 6.876) 6.876 18.563 ( -0.000 -0.000 -3.457) 3.457 18.668 ( -0.000 -0.000 -22.622) 22.622 18.873 ( 0.000 0.000 15.576) 15.576 20.032 ( 0.000 0.000 1.908) 1.908 20.130 ( -0.000 -0.000 -0.698) 0.698 20.450 ( -0.000 -0.000 -11.855) 11.855 20.794 ( 0.000 0.000 3.755) 3.755 21.528 ( 0.000 0.000 12.957) 12.957 23.144 ( 0.000 0.000 1.394) 1.394 23.151 ( -0.000 -0.000 -2.505) 2.505 23.163 ( 0.000 0.000 2.242) 2.242 23.349 ( 0.000 0.000 4.012) 4.012 ======================= Grid point 95 (51/54) ======================= q-point: (-0.38 0.37 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 -7.378 0.000) 7.378 0.651 ( -0.000 1.538 -0.000) 1.538 0.747 ( 0.000 -1.128 0.000) 1.128 0.927 ( -0.000 3.476 -0.000) 3.476 0.988 ( -0.000 5.598 -0.000) 5.598 0.998 ( -0.000 0.947 -0.000) 0.947 1.045 ( 0.000 -6.426 0.000) 6.426 1.112 ( -0.000 0.203 -0.000) 0.203 1.173 ( -0.000 4.273 -0.000) 4.273 1.194 ( -0.000 0.547 -0.000) 0.547 1.285 ( -0.000 6.238 -0.000) 6.238 1.375 ( 0.000 -6.898 0.000) 6.898 1.425 ( -0.000 0.215 -0.000) 0.215 1.497 ( 0.000 -1.635 0.000) 1.635 1.527 ( -0.000 2.126 -0.000) 2.126 1.530 ( 0.000 -0.772 0.000) 0.772 1.609 ( -0.000 2.168 -0.000) 2.168 1.810 ( -0.000 2.848 -0.000) 2.848 1.818 ( 0.000 -6.946 0.000) 6.946 1.863 ( 0.000 -5.250 0.000) 5.250 2.336 ( -0.000 0.443 -0.000) 0.443 2.617 ( -0.000 3.870 -0.000) 3.870 2.726 ( 0.000 -1.047 0.000) 1.047 3.053 ( 0.000 -4.153 0.000) 4.153 3.171 ( -0.000 0.606 -0.000) 0.606 3.283 ( -0.000 2.377 -0.000) 2.377 3.386 ( 0.000 -0.568 0.000) 0.568 3.393 ( 0.000 -0.603 0.000) 0.603 3.520 ( -0.000 1.087 -0.000) 1.087 3.644 ( -0.000 2.061 -0.000) 2.061 3.755 ( 0.000 -2.775 0.000) 2.775 3.787 ( 0.000 -0.859 0.000) 0.859 4.018 ( 0.000 -5.306 0.000) 5.306 4.682 ( 0.000 -11.677 0.000) 11.677 4.797 ( 0.000 -13.950 0.000) 13.950 4.842 ( -0.000 8.488 -0.000) 8.488 4.927 ( 0.000 -4.579 0.000) 4.579 5.022 ( 0.000 -0.136 0.000) 0.136 5.314 ( -0.000 8.121 -0.000) 8.121 5.789 ( 0.000 -7.954 0.000) 7.954 6.548 ( -0.000 11.030 -0.000) 11.030 6.974 ( 0.000 -4.091 0.000) 4.091 6.984 ( -0.000 1.779 -0.000) 1.779 7.458 ( 0.000 -1.017 0.000) 1.017 7.940 ( -0.000 6.922 -0.000) 6.922 8.420 ( 0.000 -2.054 0.000) 2.054 8.563 ( -0.000 0.597 -0.000) 0.597 8.918 ( 0.000 -4.824 0.000) 4.824 9.508 ( -0.000 1.197 -0.000) 1.197 9.668 ( 0.000 -0.820 0.000) 0.820 10.160 ( 0.000 -0.317 0.000) 0.317 10.412 ( 0.000 -1.484 0.000) 1.484 11.726 ( -0.000 1.351 -0.000) 1.351 12.195 ( 0.000 -7.006 0.000) 7.006 12.621 ( -0.000 5.654 -0.000) 5.654 12.832 ( -0.000 1.468 -0.000) 1.468 13.143 ( -0.000 2.338 -0.000) 2.338 13.301 ( -0.000 4.528 -0.000) 4.528 13.379 ( -0.000 1.132 -0.000) 1.132 14.135 ( -0.000 0.663 -0.000) 0.663 18.058 ( -0.000 0.463 -0.000) 0.463 18.489 ( 0.000 -1.233 0.000) 1.233 19.697 ( -0.000 8.695 -0.000) 8.695 19.808 ( 0.000 -2.487 0.000) 2.487 20.088 ( -0.000 0.327 -0.000) 0.327 20.114 ( 0.000 -0.530 0.000) 0.530 20.745 ( 0.000 -11.642 0.000) 11.642 21.680 ( 0.000 -14.000 0.000) 14.000 23.086 ( 0.000 -0.445 0.000) 0.445 23.215 ( -0.000 2.802 -0.000) 2.802 23.240 ( -0.000 0.006 -0.000) 0.006 23.448 ( 0.000 -0.996 0.000) 0.996 ======================= Grid point 100 (52/54) ======================= q-point: ( 0.40 -0.40 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -2.954 0.000 -0.000) 2.954 0.625 ( 2.615 -0.000 0.000) 2.615 0.667 ( 1.074 -0.000 0.000) 1.074 0.877 ( 1.821 -0.000 0.000) 1.821 0.949 ( -2.641 0.000 -0.000) 2.641 0.994 ( 0.615 -0.000 0.000) 0.615 1.066 ( -1.065 0.000 -0.000) 1.065 1.147 ( 2.893 -0.000 0.000) 2.893 1.158 ( -0.350 0.000 -0.000) 0.350 1.182 ( -0.497 0.000 -0.000) 0.497 1.206 ( -1.444 0.000 -0.000) 1.444 1.432 ( 0.284 -0.000 0.000) 0.284 1.473 ( -1.595 0.000 -0.000) 1.595 1.476 ( -5.009 0.000 -0.000) 5.009 1.483 ( -2.360 0.000 -0.000) 2.360 1.522 ( 0.231 -0.000 0.000) 0.231 1.547 ( -1.826 0.000 -0.000) 1.826 1.792 ( 1.740 -0.000 0.000) 1.740 1.888 ( -0.446 0.000 -0.000) 0.446 1.921 ( 0.364 -0.000 0.000) 0.364 2.364 ( 3.439 -0.000 0.000) 3.439 2.564 ( -0.739 0.000 -0.000) 0.739 2.761 ( 1.457 -0.000 0.000) 1.457 3.085 ( -2.090 0.000 -0.000) 2.090 3.175 ( 1.303 -0.000 0.000) 1.303 3.284 ( 2.498 -0.000 0.000) 2.498 3.335 ( -2.330 0.000 -0.000) 2.330 3.481 ( 4.913 -0.000 0.000) 4.913 3.486 ( -2.021 0.000 -0.000) 2.021 3.613 ( -0.282 0.000 -0.000) 0.282 3.805 ( 1.538 -0.000 0.000) 1.538 3.840 ( 3.839 -0.000 0.000) 3.839 4.066 ( -2.292 0.000 -0.000) 2.292 4.676 ( -12.530 0.000 -0.000) 12.530 4.728 ( -0.370 0.000 -0.000) 0.370 4.982 ( -0.600 0.000 -0.000) 0.600 5.008 ( 2.635 -0.000 0.000) 2.635 5.140 ( 7.774 -0.000 0.000) 7.774 5.193 ( -0.220 0.000 -0.000) 0.220 5.858 ( -2.943 0.000 -0.000) 2.943 6.408 ( 0.835 -0.000 0.000) 0.835 6.959 ( -0.611 0.000 -0.000) 0.611 7.017 ( -0.217 0.000 -0.000) 0.217 7.459 ( -1.038 0.000 -0.000) 1.038 7.883 ( 3.020 -0.000 0.000) 3.020 8.422 ( -2.090 0.000 -0.000) 2.090 8.549 ( -0.749 0.000 -0.000) 0.749 8.948 ( -2.254 0.000 -0.000) 2.254 9.512 ( 1.688 -0.000 0.000) 1.688 9.704 ( 2.738 -0.000 0.000) 2.738 10.170 ( 0.725 -0.000 0.000) 0.725 10.415 ( -1.460 0.000 -0.000) 1.460 11.702 ( -0.778 0.000 -0.000) 0.778 12.208 ( -5.931 0.000 -0.000) 5.931 12.549 ( 0.393 -0.000 0.000) 0.393 12.901 ( 6.679 -0.000 0.000) 6.679 13.105 ( 0.113 -0.000 0.000) 0.113 13.272 ( 1.060 -0.000 0.000) 1.060 13.359 ( -0.833 0.000 -0.000) 0.833 14.090 ( -3.731 0.000 -0.000) 3.731 18.085 ( 3.232 -0.000 0.000) 3.232 18.457 ( -4.560 0.000 -0.000) 4.560 19.641 ( 4.092 -0.000 0.000) 4.092 19.851 ( 1.304 -0.000 0.000) 1.304 19.884 ( -10.670 0.000 -0.000) 10.670 20.336 ( 12.361 -0.000 0.000) 12.361 20.819 ( -5.579 0.000 -0.000) 5.579 21.812 ( -2.643 0.000 -0.000) 2.643 23.099 ( 0.222 -0.000 0.000) 0.222 23.181 ( -0.233 0.000 -0.000) 0.233 23.219 ( -1.265 0.000 -0.000) 1.265 23.461 ( -0.033 0.000 -0.000) 0.033 ======================= Grid point 106 (53/54) ======================= q-point: (-0.58 0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 -0.000 -5.164) 5.164 0.693 ( -0.000 -0.000 -3.669) 3.669 0.705 ( -0.000 -0.000 -8.469) 8.469 0.829 ( 0.000 0.000 2.927) 2.927 0.968 ( 0.000 0.000 1.830) 1.830 0.984 ( 0.000 0.000 0.313) 0.313 1.080 ( -0.000 -0.000 -0.428) 0.428 1.113 ( -0.000 -0.000 -0.596) 0.596 1.179 ( -0.000 -0.000 -1.549) 1.549 1.179 ( 0.000 0.000 0.724) 0.724 1.218 ( -0.000 -0.000 -0.426) 0.426 1.419 ( 0.000 0.000 1.002) 1.002 1.480 ( -0.000 -0.000 -0.044) 0.044 1.488 ( 0.000 0.000 2.190) 2.190 1.499 ( 0.000 0.000 1.973) 1.973 1.502 ( 0.000 0.000 2.095) 2.095 1.557 ( 0.000 0.000 1.555) 1.555 1.758 ( 0.000 0.000 1.388) 1.388 1.897 ( -0.000 -0.000 -0.476) 0.476 1.908 ( 0.000 0.000 0.843) 0.843 2.337 ( -0.000 -0.000 -0.800) 0.800 2.584 ( -0.000 -0.000 -1.470) 1.470 2.733 ( 0.000 0.000 2.970) 2.970 2.943 ( 0.000 0.000 9.439) 9.439 3.114 ( 0.000 0.000 0.039) 0.039 3.209 ( 0.000 0.000 3.913) 3.913 3.371 ( 0.000 0.000 11.237) 11.237 3.379 ( 0.000 0.000 3.786) 3.786 3.595 ( 0.000 0.000 8.964) 8.964 3.625 ( -0.000 -0.000 -12.322) 12.322 3.687 ( -0.000 -0.000 -6.183) 6.183 3.806 ( -0.000 -0.000 -0.849) 0.849 4.341 ( -0.000 -0.000 -14.952) 14.952 4.678 ( 0.000 0.000 2.589) 2.589 4.890 ( 0.000 0.000 3.352) 3.352 4.953 ( -0.000 -0.000 -7.308) 7.308 4.957 ( 0.000 0.000 2.930) 2.930 5.166 ( -0.000 -0.000 -8.271) 8.271 5.189 ( 0.000 0.000 0.306) 0.306 5.789 ( 0.000 0.000 7.365) 7.365 6.546 ( -0.000 -0.000 -11.502) 11.502 6.982 ( -0.000 -0.000 -1.547) 1.547 6.997 ( 0.000 0.000 1.701) 1.701 7.410 ( 0.000 0.000 5.376) 5.376 7.947 ( -0.000 -0.000 -7.691) 7.691 8.395 ( 0.000 0.000 3.708) 3.708 8.510 ( 0.000 0.000 4.027) 4.027 8.883 ( 0.000 0.000 7.566) 7.566 9.563 ( -0.000 -0.000 -5.881) 5.881 9.687 ( -0.000 -0.000 -1.184) 1.184 10.163 ( 0.000 0.000 0.509) 0.509 10.327 ( 0.000 0.000 8.145) 8.145 11.873 ( -0.000 -0.000 -13.423) 13.423 12.302 ( -0.000 -0.000 -2.374) 2.374 12.515 ( 0.000 0.000 2.875) 2.875 12.773 ( 0.000 0.000 4.574) 4.574 13.146 ( -0.000 -0.000 -3.301) 3.301 13.253 ( 0.000 0.000 0.791) 0.791 13.376 ( -0.000 -0.000 -0.907) 0.907 14.079 ( 0.000 0.000 4.231) 4.231 18.236 ( -0.000 -0.000 -15.899) 15.899 18.516 ( -0.000 -0.000 -1.229) 1.229 19.258 ( 0.000 0.000 19.515) 19.515 20.069 ( 0.000 0.000 1.371) 1.371 20.120 ( -0.000 -0.000 -0.234) 0.234 20.144 ( -0.000 -0.000 -16.385) 16.385 20.853 ( 0.000 0.000 1.806) 1.806 21.754 ( 0.000 0.000 7.600) 7.600 23.110 ( -0.000 -0.000 -1.292) 1.292 23.171 ( 0.000 0.000 1.038) 1.038 23.211 ( 0.000 0.000 1.904) 1.904 23.427 ( 0.000 0.000 2.862) 2.862 ======================= Grid point 126 (54/54) ======================= q-point: ( 0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 0.000) 0.000 0.612 ( -0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 -0.000) 0.000 0.989 ( 0.000 0.000 -0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 -0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 -0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 -0.000) 0.000 1.522 ( -0.000 0.000 -0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.575 ( -0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 -0.000) 0.000 3.113 ( 0.000 0.000 -0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 -0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.396 ( -0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 -0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 -0.000) 0.000 4.844 ( 0.000 0.000 -0.000) 0.000 4.981 ( 0.000 0.000 -0.000) 0.000 4.988 ( 0.000 0.000 -0.000) 0.000 5.019 ( 0.000 0.000 -0.000) 0.000 5.195 ( 0.000 0.000 -0.000) 0.000 5.887 ( 0.000 0.000 -0.000) 0.000 6.401 ( 0.000 0.000 -0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 -0.000) 0.000 7.854 ( 0.000 0.000 -0.000) 0.000 8.442 ( 0.000 0.000 -0.000) 0.000 8.556 ( 0.000 0.000 -0.000) 0.000 8.969 ( 0.000 0.000 -0.000) 0.000 9.495 ( 0.000 0.000 -0.000) 0.000 9.678 ( 0.000 0.000 -0.000) 0.000 10.163 ( 0.000 0.000 -0.000) 0.000 10.429 ( 0.000 0.000 -0.000) 0.000 11.710 ( 0.000 0.000 -0.000) 0.000 12.274 ( 0.000 0.000 -0.000) 0.000 12.546 ( 0.000 0.000 -0.000) 0.000 12.828 ( 0.000 0.000 -0.000) 0.000 13.104 ( 0.000 0.000 -0.000) 0.000 13.262 ( 0.000 0.000 -0.000) 0.000 13.367 ( 0.000 0.000 -0.000) 0.000 14.127 ( 0.000 0.000 -0.000) 0.000 18.054 ( 0.000 0.000 -0.000) 0.000 18.503 ( 0.000 0.000 0.000) 0.000 19.599 ( 0.000 0.000 0.000) 0.000 19.839 ( 0.000 0.000 0.000) 0.000 20.085 ( 0.000 0.000 -0.000) 0.000 20.118 ( 0.000 0.000 -0.000) 0.000 20.872 ( 0.000 0.000 0.000) 0.000 21.838 ( 0.000 0.000 -0.000) 0.000 23.097 ( 0.000 0.000 -0.000) 0.000 23.183 ( 0.000 0.000 -0.000) 0.000 23.233 ( 0.000 0.000 -0.000) 0.000 23.459 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 12.588 10.708 13.894 -0.000 0.000 -0.000 3/17280 20.0 4.598 5.361 5.726 -0.000 0.000 -0.000 3/17280 30.0 2.740 3.534 3.630 -0.000 0.000 -0.000 3/17280 40.0 1.917 2.572 2.671 -0.000 0.000 -0.000 3/17280 50.0 1.465 2.007 2.128 -0.000 0.000 -0.000 3/17280 60.0 1.184 1.644 1.779 -0.000 0.000 -0.000 3/17280 70.0 0.993 1.393 1.534 -0.000 0.000 -0.000 3/17280 80.0 0.856 1.209 1.354 -0.000 0.000 -0.000 3/17280 90.0 0.753 1.069 1.214 -0.000 0.000 -0.000 3/17280 100.0 0.673 0.959 1.104 -0.000 0.000 -0.000 3/17280 110.0 0.609 0.870 1.014 -0.000 0.000 -0.000 3/17280 120.0 0.557 0.797 0.939 -0.000 0.000 -0.000 3/17280 130.0 0.514 0.736 0.876 -0.000 0.000 -0.000 3/17280 140.0 0.477 0.684 0.823 -0.000 0.000 -0.000 3/17280 150.0 0.446 0.640 0.776 -0.000 0.000 -0.000 3/17280 160.0 0.420 0.601 0.736 -0.000 0.000 -0.000 3/17280 170.0 0.397 0.567 0.700 -0.000 0.000 -0.000 3/17280 180.0 0.376 0.537 0.668 -0.000 0.000 -0.000 3/17280 190.0 0.358 0.511 0.639 -0.000 0.000 -0.000 3/17280 200.0 0.342 0.487 0.613 -0.000 0.000 -0.000 3/17280 210.0 0.328 0.465 0.589 -0.000 0.000 -0.000 3/17280 220.0 0.315 0.446 0.567 -0.000 0.000 -0.000 3/17280 230.0 0.303 0.428 0.548 -0.000 0.000 -0.000 3/17280 240.0 0.292 0.411 0.529 -0.000 0.000 -0.000 3/17280 250.0 0.282 0.396 0.512 -0.000 0.000 -0.000 3/17280 260.0 0.273 0.383 0.496 -0.000 0.000 -0.000 3/17280 270.0 0.264 0.370 0.481 -0.000 0.000 -0.000 3/17280 280.0 0.256 0.358 0.467 -0.000 0.000 -0.000 3/17280 290.0 0.248 0.346 0.454 -0.000 0.000 -0.000 3/17280 300.0 0.241 0.336 0.441 -0.000 0.000 -0.000 3/17280 310.0 0.234 0.326 0.429 -0.000 0.000 -0.000 3/17280 320.0 0.228 0.317 0.418 -0.000 0.000 -0.000 3/17280 330.0 0.222 0.308 0.408 -0.000 0.000 -0.000 3/17280 340.0 0.217 0.300 0.397 -0.000 0.000 -0.000 3/17280 350.0 0.211 0.292 0.388 -0.000 0.000 -0.000 3/17280 360.0 0.206 0.285 0.379 -0.000 0.000 -0.000 3/17280 370.0 0.201 0.278 0.370 -0.000 0.000 -0.000 3/17280 380.0 0.197 0.271 0.362 -0.000 0.000 -0.000 3/17280 390.0 0.192 0.265 0.354 -0.000 0.000 -0.000 3/17280 400.0 0.188 0.258 0.346 -0.000 0.000 -0.000 3/17280 410.0 0.184 0.253 0.339 -0.000 0.000 -0.000 3/17280 420.0 0.180 0.247 0.332 -0.000 0.000 -0.000 3/17280 430.0 0.176 0.242 0.325 -0.000 0.000 -0.000 3/17280 440.0 0.173 0.237 0.318 -0.000 0.000 -0.000 3/17280 450.0 0.169 0.232 0.312 -0.000 0.000 -0.000 3/17280 460.0 0.166 0.227 0.306 -0.000 0.000 -0.000 3/17280 470.0 0.163 0.223 0.300 -0.000 0.000 -0.000 3/17280 480.0 0.160 0.218 0.295 -0.000 0.000 -0.000 3/17280 490.0 0.157 0.214 0.289 -0.000 0.000 -0.000 3/17280 500.0 0.154 0.210 0.284 -0.000 0.000 -0.000 3/17280 510.0 0.151 0.206 0.279 -0.000 0.000 -0.000 3/17280 520.0 0.149 0.203 0.274 -0.000 0.000 -0.000 3/17280 530.0 0.146 0.199 0.270 -0.000 0.000 -0.000 3/17280 540.0 0.144 0.196 0.265 -0.000 0.000 -0.000 3/17280 550.0 0.141 0.192 0.261 -0.000 0.000 -0.000 3/17280 560.0 0.139 0.189 0.256 -0.000 0.000 -0.000 3/17280 570.0 0.137 0.186 0.252 -0.000 0.000 -0.000 3/17280 580.0 0.134 0.183 0.248 -0.000 0.000 -0.000 3/17280 590.0 0.132 0.180 0.244 -0.000 0.000 -0.000 3/17280 600.0 0.130 0.177 0.241 -0.000 0.000 -0.000 3/17280 610.0 0.128 0.174 0.237 -0.000 0.000 -0.000 3/17280 620.0 0.126 0.172 0.233 -0.000 0.000 -0.000 3/17280 630.0 0.125 0.169 0.230 -0.000 0.000 -0.000 3/17280 640.0 0.123 0.166 0.227 -0.000 0.000 -0.000 3/17280 650.0 0.121 0.164 0.223 -0.000 0.000 -0.000 3/17280 660.0 0.119 0.162 0.220 -0.000 0.000 -0.000 3/17280 670.0 0.118 0.159 0.217 -0.000 0.000 -0.000 3/17280 680.0 0.116 0.157 0.214 -0.000 0.000 -0.000 3/17280 690.0 0.114 0.155 0.211 -0.000 0.000 -0.000 3/17280 700.0 0.113 0.153 0.209 -0.000 0.000 -0.000 3/17280 710.0 0.111 0.151 0.206 -0.000 0.000 -0.000 3/17280 720.0 0.110 0.149 0.203 -0.000 0.000 -0.000 3/17280 730.0 0.108 0.147 0.200 -0.000 0.000 -0.000 3/17280 740.0 0.107 0.145 0.198 -0.000 0.000 -0.000 3/17280 750.0 0.106 0.143 0.195 -0.000 0.000 -0.000 3/17280 760.0 0.104 0.141 0.193 -0.000 0.000 -0.000 3/17280 770.0 0.103 0.139 0.191 -0.000 0.000 -0.000 3/17280 780.0 0.102 0.138 0.188 -0.000 0.000 -0.000 3/17280 790.0 0.101 0.136 0.186 -0.000 0.000 -0.000 3/17280 800.0 0.099 0.134 0.184 -0.000 0.000 -0.000 3/17280 810.0 0.098 0.133 0.182 -0.000 0.000 -0.000 3/17280 820.0 0.097 0.131 0.180 -0.000 0.000 -0.000 3/17280 830.0 0.096 0.130 0.177 -0.000 0.000 -0.000 3/17280 840.0 0.095 0.128 0.175 -0.000 0.000 -0.000 3/17280 850.0 0.094 0.127 0.173 -0.000 0.000 -0.000 3/17280 860.0 0.093 0.125 0.172 -0.000 0.000 -0.000 3/17280 870.0 0.092 0.124 0.170 -0.000 0.000 -0.000 3/17280 880.0 0.091 0.122 0.168 -0.000 0.000 -0.000 3/17280 890.0 0.090 0.121 0.166 -0.000 0.000 -0.000 3/17280 900.0 0.089 0.120 0.164 -0.000 0.000 -0.000 3/17280 910.0 0.088 0.119 0.162 -0.000 0.000 -0.000 3/17280 920.0 0.087 0.117 0.161 -0.000 0.000 -0.000 3/17280 930.0 0.086 0.116 0.159 -0.000 0.000 -0.000 3/17280 940.0 0.085 0.115 0.158 -0.000 0.000 -0.000 3/17280 950.0 0.084 0.114 0.156 -0.000 0.000 -0.000 3/17280 960.0 0.083 0.113 0.154 -0.000 0.000 -0.000 3/17280 970.0 0.083 0.111 0.153 -0.000 0.000 -0.000 3/17280 980.0 0.082 0.110 0.151 -0.000 0.000 -0.000 3/17280 990.0 0.081 0.109 0.150 -0.000 0.000 -0.000 3/17280 1000.0 0.080 0.108 0.148 -0.000 0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m12120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:41:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|