----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.637006880000000 Atomic positions (fractional): *1 Li 0.87001549741756 0.55852392796044 0.11888296896997 6.941 2 Li 0.62998450258244 0.44147607203956 0.61888296896997 6.941 3 Li 0.37001549741756 0.94147607203956 0.38111703103003 6.941 4 Li 0.12998450258244 0.05852392796044 0.88111703103003 6.941 5 Li 0.12998450258244 0.44147607203956 0.88111703103003 6.941 6 Li 0.37001549741756 0.55852392796044 0.38111703103003 6.941 7 Li 0.62998450258244 0.05852392796044 0.61888296896997 6.941 8 Li 0.87001549741756 0.94147607203956 0.11888296896997 6.941 *9 Li 0.89690991399044 0.58057133142265 0.62945577839654 6.941 10 Li 0.60309008600956 0.41942866857735 0.12945577839654 6.941 11 Li 0.39690991399044 0.91942866857735 0.87054422160346 6.941 12 Li 0.10309008600956 0.08057133142265 0.37054422160346 6.941 13 Li 0.10309008600956 0.41942866857735 0.37054422160346 6.941 14 Li 0.39690991399044 0.58057133142265 0.87054422160346 6.941 15 Li 0.60309008600956 0.08057133142265 0.12945577839654 6.941 16 Li 0.89690991399044 0.91942866857735 0.62945577839654 6.941 *17 F 0.47959298132298 0.11620688710392 0.85450935124206 18.998 *18 F 0.21090395228750 0.25000000000000 0.37752204327945 18.998 19 F 0.28909604771250 0.75000000000000 0.87752204327945 18.998 20 F 0.71090395228750 0.25000000000000 0.12247795672055 18.998 21 F 0.52040701867702 0.61620688710392 0.14549064875794 18.998 22 F 0.97959298132298 0.38379311289608 0.64549064875794 18.998 23 F 0.02040701867702 0.88379311289608 0.35450935124206 18.998 24 F 0.97959298132298 0.11620688710392 0.64549064875794 18.998 25 F 0.47959298132298 0.38379311289608 0.85450935124206 18.998 26 F 0.02040701867702 0.61620688710392 0.35450935124206 18.998 *27 F 0.97746665966188 0.12068174346221 0.10371439884458 18.998 28 F 0.52040701867702 0.88379311289608 0.14549064875794 18.998 29 F 0.52253334033812 0.62068174346221 0.60371439884458 18.998 30 F 0.97746665966188 0.37931825653779 0.10371439884458 18.998 31 F 0.02253334033812 0.87931825653779 0.89628560115542 18.998 32 F 0.47746665966188 0.12068174346221 0.39628560115542 18.998 33 F 0.47746665966188 0.37931825653779 0.39628560115542 18.998 34 F 0.02253334033812 0.62068174346221 0.89628560115542 18.998 *35 F 0.21157360990710 0.25000000000000 0.87968411906831 18.998 36 F 0.52253334033812 0.87931825653779 0.60371439884458 18.998 *37 F 0.73555186416302 0.96324444827109 0.37351667027408 18.998 38 F 0.76444813583698 0.03675555172891 0.87351667027408 18.998 39 F 0.23555186416303 0.53675555172891 0.12648332972592 18.998 40 F 0.26444813583698 0.46324444827109 0.62648332972592 18.998 41 F 0.26444813583698 0.03675555172891 0.62648332972592 18.998 42 F 0.23555186416303 0.96324444827109 0.12648332972592 18.998 43 F 0.76444813583698 0.46324444827109 0.87351667027408 18.998 44 F 0.73555186416302 0.53675555172891 0.37351667027408 18.998 45 F 0.78842639009290 0.75000000000000 0.12031588093169 18.998 46 F 0.71157360990710 0.25000000000000 0.62031588093169 18.998 47 F 0.28842639009290 0.75000000000000 0.37968411906831 18.998 48 F 0.78909604771250 0.75000000000000 0.62247795672055 18.998 *49 Zr 0.63519418956280 0.75000000000000 0.37110557566405 91.224 50 Zr 0.36480581043720 0.25000000000000 0.62889442433595 91.224 51 Zr 0.13519418956280 0.75000000000000 0.12889442433595 91.224 52 Zr 0.86480581043720 0.25000000000000 0.87110557566405 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.637006880000000 Atomic positions (fractional): *1 Li 0.87001549741756 0.55852392796044 0.11888296896997 6.941 > 1 2 Li 0.62998450258244 0.44147607203956 0.61888296896997 6.941 > 2 3 Li 0.37001549741756 0.94147607203956 0.38111703103003 6.941 > 3 4 Li 0.12998450258244 0.05852392796044 0.88111703103003 6.941 > 4 5 Li 0.12998450258244 0.44147607203956 0.88111703103003 6.941 > 5 6 Li 0.37001549741756 0.55852392796044 0.38111703103003 6.941 > 6 7 Li 0.62998450258244 0.05852392796044 0.61888296896997 6.941 > 7 8 Li 0.87001549741756 0.94147607203956 0.11888296896997 6.941 > 8 *9 Li 0.89690991399044 0.58057133142265 0.62945577839654 6.941 > 9 10 Li 0.60309008600956 0.41942866857735 0.12945577839654 6.941 > 10 11 Li 0.39690991399044 0.91942866857735 0.87054422160346 6.941 > 11 12 Li 0.10309008600956 0.08057133142265 0.37054422160346 6.941 > 12 13 Li 0.10309008600956 0.41942866857735 0.37054422160346 6.941 > 13 14 Li 0.39690991399044 0.58057133142265 0.87054422160346 6.941 > 14 15 Li 0.60309008600956 0.08057133142265 0.12945577839654 6.941 > 15 16 Li 0.89690991399044 0.91942866857735 0.62945577839654 6.941 > 16 *17 F 0.47959298132298 0.11620688710392 0.85450935124206 18.998 > 17 *18 F 0.21090395228750 0.25000000000000 0.37752204327945 18.998 > 18 19 F 0.28909604771250 0.75000000000000 0.87752204327945 18.998 > 19 20 F 0.71090395228750 0.25000000000000 0.12247795672055 18.998 > 20 21 F 0.52040701867702 0.61620688710392 0.14549064875794 18.998 > 21 22 F 0.97959298132298 0.38379311289608 0.64549064875794 18.998 > 22 23 F 0.02040701867702 0.88379311289608 0.35450935124206 18.998 > 23 24 F 0.97959298132298 0.11620688710392 0.64549064875794 18.998 > 24 25 F 0.47959298132298 0.38379311289608 0.85450935124206 18.998 > 25 26 F 0.02040701867702 0.61620688710392 0.35450935124206 18.998 > 26 *27 F 0.97746665966188 0.12068174346221 0.10371439884458 18.998 > 27 28 F 0.52040701867702 0.88379311289608 0.14549064875794 18.998 > 28 29 F 0.52253334033812 0.62068174346221 0.60371439884458 18.998 > 29 30 F 0.97746665966188 0.37931825653779 0.10371439884458 18.998 > 30 31 F 0.02253334033812 0.87931825653779 0.89628560115542 18.998 > 31 32 F 0.47746665966188 0.12068174346221 0.39628560115542 18.998 > 32 33 F 0.47746665966188 0.37931825653779 0.39628560115542 18.998 > 33 34 F 0.02253334033812 0.62068174346221 0.89628560115542 18.998 > 34 *35 F 0.21157360990710 0.25000000000000 0.87968411906831 18.998 > 35 36 F 0.52253334033812 0.87931825653779 0.60371439884458 18.998 > 36 *37 F 0.73555186416302 0.96324444827109 0.37351667027408 18.998 > 37 38 F 0.76444813583698 0.03675555172891 0.87351667027408 18.998 > 38 39 F 0.23555186416303 0.53675555172891 0.12648332972592 18.998 > 39 40 F 0.26444813583698 0.46324444827109 0.62648332972592 18.998 > 40 41 F 0.26444813583698 0.03675555172891 0.62648332972592 18.998 > 41 42 F 0.23555186416303 0.96324444827109 0.12648332972592 18.998 > 42 43 F 0.76444813583698 0.46324444827109 0.87351667027408 18.998 > 43 44 F 0.73555186416302 0.53675555172891 0.37351667027408 18.998 > 44 45 F 0.78842639009290 0.75000000000000 0.12031588093169 18.998 > 45 46 F 0.71157360990710 0.25000000000000 0.62031588093169 18.998 > 46 47 F 0.28842639009290 0.75000000000000 0.37968411906831 18.998 > 47 48 F 0.78909604771250 0.75000000000000 0.62247795672055 18.998 > 48 *49 Zr 0.63519418956280 0.75000000000000 0.37110557566405 91.224 > 49 50 Zr 0.36480581043720 0.25000000000000 0.62889442433595 91.224 > 50 51 Zr 0.13519418956280 0.75000000000000 0.12889442433595 91.224 > 51 52 Zr 0.86480581043720 0.25000000000000 0.87110557566405 91.224 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.274013760000001 Atomic positions (fractional): *1 Li 0.87001549741756 0.55852392796044 0.05944148448498 6.941 > 1 2 Li 0.87001549741756 0.55852392796044 0.55944148448498 6.941 > 1 3 Li 0.62998450258244 0.44147607203956 0.30944148448498 6.941 > 2 4 Li 0.62998450258244 0.44147607203956 0.80944148448498 6.941 > 2 5 Li 0.37001549741756 0.94147607203956 0.19055851551502 6.941 > 3 6 Li 0.37001549741756 0.94147607203956 0.69055851551502 6.941 > 3 7 Li 0.12998450258244 0.05852392796044 0.44055851551502 6.941 > 4 8 Li 0.12998450258244 0.05852392796044 0.94055851551502 6.941 > 4 9 Li 0.12998450258244 0.44147607203956 0.44055851551502 6.941 > 5 10 Li 0.12998450258244 0.44147607203956 0.94055851551502 6.941 > 5 11 Li 0.37001549741756 0.55852392796044 0.19055851551502 6.941 > 6 12 Li 0.37001549741756 0.55852392796044 0.69055851551502 6.941 > 6 13 Li 0.62998450258244 0.05852392796044 0.30944148448498 6.941 > 7 14 Li 0.62998450258244 0.05852392796044 0.80944148448498 6.941 > 7 15 Li 0.87001549741756 0.94147607203956 0.05944148448498 6.941 > 8 16 Li 0.87001549741756 0.94147607203956 0.55944148448498 6.941 > 8 *17 Li 0.89690991399044 0.58057133142265 0.31472788919827 6.941 > 9 18 Li 0.89690991399044 0.58057133142265 0.81472788919827 6.941 > 9 19 Li 0.60309008600956 0.41942866857735 0.06472788919827 6.941 > 10 20 Li 0.60309008600956 0.41942866857735 0.56472788919827 6.941 > 10 21 Li 0.39690991399044 0.91942866857735 0.43527211080173 6.941 > 11 22 Li 0.39690991399044 0.91942866857735 0.93527211080173 6.941 > 11 23 Li 0.10309008600956 0.08057133142265 0.18527211080173 6.941 > 12 24 Li 0.10309008600956 0.08057133142265 0.68527211080173 6.941 > 12 25 Li 0.10309008600956 0.41942866857735 0.18527211080173 6.941 > 13 26 Li 0.10309008600956 0.41942866857735 0.68527211080173 6.941 > 13 27 Li 0.39690991399044 0.58057133142265 0.43527211080173 6.941 > 14 28 Li 0.39690991399044 0.58057133142265 0.93527211080173 6.941 > 14 29 Li 0.60309008600956 0.08057133142265 0.06472788919827 6.941 > 15 30 Li 0.60309008600956 0.08057133142265 0.56472788919827 6.941 > 15 31 Li 0.89690991399044 0.91942866857735 0.31472788919827 6.941 > 16 32 Li 0.89690991399044 0.91942866857735 0.81472788919827 6.941 > 16 *33 F 0.47959298132298 0.11620688710392 0.42725467562103 18.998 > 17 34 F 0.47959298132298 0.11620688710392 0.92725467562103 18.998 > 17 *35 F 0.21090395228750 0.25000000000000 0.18876102163972 18.998 > 18 36 F 0.21090395228750 0.25000000000000 0.68876102163972 18.998 > 18 37 F 0.28909604771250 0.75000000000000 0.43876102163973 18.998 > 19 38 F 0.28909604771250 0.75000000000000 0.93876102163973 18.998 > 19 39 F 0.71090395228750 0.25000000000000 0.06123897836027 18.998 > 20 40 F 0.71090395228750 0.25000000000000 0.56123897836028 18.998 > 20 41 F 0.52040701867702 0.61620688710392 0.07274532437897 18.998 > 21 42 F 0.52040701867702 0.61620688710392 0.57274532437897 18.998 > 21 43 F 0.97959298132298 0.38379311289608 0.32274532437897 18.998 > 22 44 F 0.97959298132298 0.38379311289608 0.82274532437897 18.998 > 22 45 F 0.02040701867702 0.88379311289608 0.17725467562103 18.998 > 23 46 F 0.02040701867702 0.88379311289608 0.67725467562103 18.998 > 23 47 F 0.97959298132298 0.11620688710392 0.32274532437897 18.998 > 24 48 F 0.97959298132298 0.11620688710392 0.82274532437897 18.998 > 24 49 F 0.47959298132298 0.38379311289608 0.42725467562103 18.998 > 25 50 F 0.47959298132298 0.38379311289608 0.92725467562103 18.998 > 25 51 F 0.02040701867702 0.61620688710392 0.17725467562103 18.998 > 26 52 F 0.02040701867702 0.61620688710392 0.67725467562103 18.998 > 26 *53 F 0.97746665966188 0.12068174346221 0.05185719942229 18.998 > 27 54 F 0.97746665966188 0.12068174346221 0.55185719942229 18.998 > 27 55 F 0.52040701867702 0.88379311289608 0.07274532437897 18.998 > 28 56 F 0.52040701867702 0.88379311289608 0.57274532437897 18.998 > 28 57 F 0.52253334033812 0.62068174346221 0.30185719942229 18.998 > 29 58 F 0.52253334033812 0.62068174346221 0.80185719942229 18.998 > 29 59 F 0.97746665966188 0.37931825653779 0.05185719942229 18.998 > 30 60 F 0.97746665966188 0.37931825653779 0.55185719942229 18.998 > 30 61 F 0.02253334033812 0.87931825653779 0.44814280057771 18.998 > 31 62 F 0.02253334033812 0.87931825653779 0.94814280057771 18.998 > 31 63 F 0.47746665966188 0.12068174346221 0.19814280057771 18.998 > 32 64 F 0.47746665966188 0.12068174346221 0.69814280057771 18.998 > 32 65 F 0.47746665966188 0.37931825653779 0.19814280057771 18.998 > 33 66 F 0.47746665966188 0.37931825653779 0.69814280057771 18.998 > 33 67 F 0.02253334033812 0.62068174346221 0.44814280057771 18.998 > 34 68 F 0.02253334033812 0.62068174346221 0.94814280057771 18.998 > 34 *69 F 0.21157360990710 0.25000000000000 0.43984205953416 18.998 > 35 70 F 0.21157360990710 0.25000000000000 0.93984205953416 18.998 > 35 71 F 0.52253334033812 0.87931825653779 0.30185719942229 18.998 > 36 72 F 0.52253334033812 0.87931825653779 0.80185719942229 18.998 > 36 *73 F 0.73555186416302 0.96324444827109 0.18675833513704 18.998 > 37 74 F 0.73555186416302 0.96324444827109 0.68675833513704 18.998 > 37 75 F 0.76444813583698 0.03675555172891 0.43675833513704 18.998 > 38 76 F 0.76444813583698 0.03675555172891 0.93675833513704 18.998 > 38 77 F 0.23555186416303 0.53675555172891 0.06324166486296 18.998 > 39 78 F 0.23555186416303 0.53675555172891 0.56324166486296 18.998 > 39 79 F 0.26444813583698 0.46324444827109 0.31324166486296 18.998 > 40 80 F 0.26444813583698 0.46324444827109 0.81324166486296 18.998 > 40 81 F 0.26444813583698 0.03675555172891 0.31324166486296 18.998 > 41 82 F 0.26444813583698 0.03675555172891 0.81324166486296 18.998 > 41 83 F 0.23555186416303 0.96324444827109 0.06324166486296 18.998 > 42 84 F 0.23555186416303 0.96324444827109 0.56324166486296 18.998 > 42 85 F 0.76444813583698 0.46324444827109 0.43675833513704 18.998 > 43 86 F 0.76444813583698 0.46324444827109 0.93675833513704 18.998 > 43 87 F 0.73555186416302 0.53675555172891 0.18675833513704 18.998 > 44 88 F 0.73555186416302 0.53675555172891 0.68675833513704 18.998 > 44 89 F 0.78842639009290 0.75000000000000 0.06015794046584 18.998 > 45 90 F 0.78842639009290 0.75000000000000 0.56015794046584 18.998 > 45 91 F 0.71157360990710 0.25000000000000 0.31015794046584 18.998 > 46 92 F 0.71157360990710 0.25000000000000 0.81015794046584 18.998 > 46 93 F 0.28842639009290 0.75000000000000 0.18984205953416 18.998 > 47 94 F 0.28842639009290 0.75000000000000 0.68984205953416 18.998 > 47 95 F 0.78909604771250 0.75000000000000 0.31123897836027 18.998 > 48 96 F 0.78909604771250 0.75000000000000 0.81123897836027 18.998 > 48 *97 Zr 0.63519418956280 0.75000000000000 0.18555278783202 91.224 > 49 98 Zr 0.63519418956280 0.75000000000000 0.68555278783202 91.224 > 49 99 Zr 0.36480581043720 0.25000000000000 0.31444721216798 91.224 > 50 100 Zr 0.36480581043720 0.25000000000000 0.81444721216798 91.224 > 50 101 Zr 0.13519418956280 0.75000000000000 0.06444721216798 91.224 > 51 102 Zr 0.13519418956280 0.75000000000000 0.56444721216798 91.224 > 51 103 Zr 0.86480581043720 0.25000000000000 0.43555278783202 91.224 > 52 104 Zr 0.86480581043720 0.25000000000000 0.93555278783202 91.224 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3578358 0.0000000 0.0000000 0.0000000 2.3589913 0.0000000 0.0000000 0.0000000 2.2855797 -------------------------- Born effective charges -------------------------- 1 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 2 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 3 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 4 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 5 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 6 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 7 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 8 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 9 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 10 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 11 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 12 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 13 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 14 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 15 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 16 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 17 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 18 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 19 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 20 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 21 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 22 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 23 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 24 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 25 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 26 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 27 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 28 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 29 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 30 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 31 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 32 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 33 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 34 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 35 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 36 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 37 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 38 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 39 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 40 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 41 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 42 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 43 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 44 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 45 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 46 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 47 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 48 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 49 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 50 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 51 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 52 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3177 Number of blocks in projector: 3177 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: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 712 / 712 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 134 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 395 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 395 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 395 Use standard eigh solver. Tree of FC basis block matrices: - (3177, 3117), data: False |-- (395, 387), data: True |-- (395, 387), data: True |-- (395, 387), data: True |-- (640, 630), data: False |-- (640, 6), data: (640, 16) @ (16, 6) |-- (140, 134), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (712, 696), data: False |-- (712, 12), data: (712, 28) @ (28, 12) |-- (212, 200), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 800 - Time: 0.817 Solver_block: 200 / 800 - Time: 0.721 Solver_block: 300 / 800 - Time: 0.727 Solver_block: 400 / 800 - Time: 0.698 Solver_block: 500 / 800 - Time: 0.724 Solver_block: 600 / 800 - Time: 0.725 Solver_block: 700 / 800 - Time: 0.729 Solver_block: 800 / 800 - Time: 0.726 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.992 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3177 Number of blocks in projector: 3177 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: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 712 / 712 (1) 200 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 134 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 395 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 395 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 395 Use standard eigh solver. Tree of FC basis block matrices: - (3177, 3117), data: False |-- (395, 387), data: True |-- (395, 387), data: True |-- (395, 387), data: True |-- (640, 630), data: False |-- (640, 6), data: (640, 16) @ (16, 6) |-- (140, 134), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (712, 696), data: False |-- (712, 12), data: (712, 28) @ (28, 12) |-- (212, 200), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:18:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:18:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.637006880000000 Atomic positions (fractional): 1 Li 0.87001549741756 0.55852392796044 0.11888296896997 6.941 2 Li 0.62998450258244 0.44147607203956 0.61888296896997 6.941 3 Li 0.37001549741756 0.94147607203956 0.38111703103003 6.941 4 Li 0.12998450258244 0.05852392796044 0.88111703103003 6.941 5 Li 0.12998450258244 0.44147607203956 0.88111703103003 6.941 6 Li 0.37001549741756 0.55852392796044 0.38111703103003 6.941 7 Li 0.62998450258244 0.05852392796044 0.61888296896997 6.941 8 Li 0.87001549741756 0.94147607203956 0.11888296896997 6.941 9 Li 0.89690991399044 0.58057133142265 0.62945577839654 6.941 10 Li 0.60309008600956 0.41942866857735 0.12945577839654 6.941 11 Li 0.39690991399044 0.91942866857735 0.87054422160346 6.941 12 Li 0.10309008600956 0.08057133142265 0.37054422160346 6.941 13 Li 0.10309008600956 0.41942866857735 0.37054422160346 6.941 14 Li 0.39690991399044 0.58057133142265 0.87054422160346 6.941 15 Li 0.60309008600956 0.08057133142265 0.12945577839654 6.941 16 Li 0.89690991399044 0.91942866857735 0.62945577839654 6.941 17 F 0.47959298132298 0.11620688710392 0.85450935124206 18.998 18 F 0.21090395228750 0.25000000000000 0.37752204327945 18.998 19 F 0.28909604771250 0.75000000000000 0.87752204327945 18.998 20 F 0.71090395228750 0.25000000000000 0.12247795672055 18.998 21 F 0.52040701867702 0.61620688710392 0.14549064875794 18.998 22 F 0.97959298132298 0.38379311289608 0.64549064875794 18.998 23 F 0.02040701867702 0.88379311289608 0.35450935124206 18.998 24 F 0.97959298132298 0.11620688710392 0.64549064875794 18.998 25 F 0.47959298132298 0.38379311289608 0.85450935124206 18.998 26 F 0.02040701867702 0.61620688710392 0.35450935124206 18.998 27 F 0.97746665966188 0.12068174346221 0.10371439884458 18.998 28 F 0.52040701867702 0.88379311289608 0.14549064875794 18.998 29 F 0.52253334033812 0.62068174346221 0.60371439884458 18.998 30 F 0.97746665966188 0.37931825653779 0.10371439884458 18.998 31 F 0.02253334033812 0.87931825653779 0.89628560115542 18.998 32 F 0.47746665966188 0.12068174346221 0.39628560115542 18.998 33 F 0.47746665966188 0.37931825653779 0.39628560115542 18.998 34 F 0.02253334033812 0.62068174346221 0.89628560115542 18.998 35 F 0.21157360990710 0.25000000000000 0.87968411906831 18.998 36 F 0.52253334033812 0.87931825653779 0.60371439884458 18.998 37 F 0.73555186416302 0.96324444827109 0.37351667027408 18.998 38 F 0.76444813583698 0.03675555172891 0.87351667027408 18.998 39 F 0.23555186416303 0.53675555172891 0.12648332972592 18.998 40 F 0.26444813583698 0.46324444827109 0.62648332972592 18.998 41 F 0.26444813583698 0.03675555172891 0.62648332972592 18.998 42 F 0.23555186416303 0.96324444827109 0.12648332972592 18.998 43 F 0.76444813583698 0.46324444827109 0.87351667027408 18.998 44 F 0.73555186416302 0.53675555172891 0.37351667027408 18.998 45 F 0.78842639009290 0.75000000000000 0.12031588093169 18.998 46 F 0.71157360990710 0.25000000000000 0.62031588093169 18.998 47 F 0.28842639009290 0.75000000000000 0.37968411906831 18.998 48 F 0.78909604771250 0.75000000000000 0.62247795672055 18.998 49 Zr 0.63519418956280 0.75000000000000 0.37110557566405 91.224 50 Zr 0.36480581043720 0.25000000000000 0.62889442433595 91.224 51 Zr 0.13519418956280 0.75000000000000 0.12889442433595 91.224 52 Zr 0.86480581043720 0.25000000000000 0.87110557566405 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.274013760000001 Atomic positions (fractional): 1 Li 0.87001549741756 0.55852392796044 0.05944148448498 6.941 > 1 2 Li 0.87001549741756 0.55852392796044 0.55944148448498 6.941 > 1 3 Li 0.62998450258244 0.44147607203956 0.30944148448498 6.941 > 3 4 Li 0.62998450258244 0.44147607203956 0.80944148448498 6.941 > 3 5 Li 0.37001549741756 0.94147607203956 0.19055851551502 6.941 > 5 6 Li 0.37001549741756 0.94147607203956 0.69055851551502 6.941 > 5 7 Li 0.12998450258244 0.05852392796044 0.44055851551502 6.941 > 7 8 Li 0.12998450258244 0.05852392796044 0.94055851551502 6.941 > 7 9 Li 0.12998450258244 0.44147607203956 0.44055851551502 6.941 > 9 10 Li 0.12998450258244 0.44147607203956 0.94055851551502 6.941 > 9 11 Li 0.37001549741756 0.55852392796044 0.19055851551502 6.941 > 11 12 Li 0.37001549741756 0.55852392796044 0.69055851551502 6.941 > 11 13 Li 0.62998450258244 0.05852392796044 0.30944148448498 6.941 > 13 14 Li 0.62998450258244 0.05852392796044 0.80944148448498 6.941 > 13 15 Li 0.87001549741756 0.94147607203956 0.05944148448498 6.941 > 15 16 Li 0.87001549741756 0.94147607203956 0.55944148448498 6.941 > 15 17 Li 0.89690991399044 0.58057133142265 0.31472788919827 6.941 > 17 18 Li 0.89690991399044 0.58057133142265 0.81472788919827 6.941 > 17 19 Li 0.60309008600956 0.41942866857735 0.06472788919827 6.941 > 19 20 Li 0.60309008600956 0.41942866857735 0.56472788919827 6.941 > 19 21 Li 0.39690991399044 0.91942866857735 0.43527211080173 6.941 > 21 22 Li 0.39690991399044 0.91942866857735 0.93527211080173 6.941 > 21 23 Li 0.10309008600956 0.08057133142265 0.18527211080173 6.941 > 23 24 Li 0.10309008600956 0.08057133142265 0.68527211080173 6.941 > 23 25 Li 0.10309008600956 0.41942866857735 0.18527211080173 6.941 > 25 26 Li 0.10309008600956 0.41942866857735 0.68527211080173 6.941 > 25 27 Li 0.39690991399044 0.58057133142265 0.43527211080173 6.941 > 27 28 Li 0.39690991399044 0.58057133142265 0.93527211080173 6.941 > 27 29 Li 0.60309008600956 0.08057133142265 0.06472788919827 6.941 > 29 30 Li 0.60309008600956 0.08057133142265 0.56472788919827 6.941 > 29 31 Li 0.89690991399044 0.91942866857735 0.31472788919827 6.941 > 31 32 Li 0.89690991399044 0.91942866857735 0.81472788919827 6.941 > 31 33 F 0.47959298132298 0.11620688710392 0.42725467562103 18.998 > 33 34 F 0.47959298132298 0.11620688710392 0.92725467562103 18.998 > 33 35 F 0.21090395228750 0.25000000000000 0.18876102163972 18.998 > 35 36 F 0.21090395228750 0.25000000000000 0.68876102163972 18.998 > 35 37 F 0.28909604771250 0.75000000000000 0.43876102163973 18.998 > 37 38 F 0.28909604771250 0.75000000000000 0.93876102163973 18.998 > 37 39 F 0.71090395228750 0.25000000000000 0.06123897836027 18.998 > 39 40 F 0.71090395228750 0.25000000000000 0.56123897836028 18.998 > 39 41 F 0.52040701867702 0.61620688710392 0.07274532437897 18.998 > 41 42 F 0.52040701867702 0.61620688710392 0.57274532437897 18.998 > 41 43 F 0.97959298132298 0.38379311289608 0.32274532437897 18.998 > 43 44 F 0.97959298132298 0.38379311289608 0.82274532437897 18.998 > 43 45 F 0.02040701867702 0.88379311289608 0.17725467562103 18.998 > 45 46 F 0.02040701867702 0.88379311289608 0.67725467562103 18.998 > 45 47 F 0.97959298132298 0.11620688710392 0.32274532437897 18.998 > 47 48 F 0.97959298132298 0.11620688710392 0.82274532437897 18.998 > 47 49 F 0.47959298132298 0.38379311289608 0.42725467562103 18.998 > 49 50 F 0.47959298132298 0.38379311289608 0.92725467562103 18.998 > 49 51 F 0.02040701867702 0.61620688710392 0.17725467562103 18.998 > 51 52 F 0.02040701867702 0.61620688710392 0.67725467562103 18.998 > 51 53 F 0.97746665966188 0.12068174346221 0.05185719942229 18.998 > 53 54 F 0.97746665966188 0.12068174346221 0.55185719942229 18.998 > 53 55 F 0.52040701867702 0.88379311289608 0.07274532437897 18.998 > 55 56 F 0.52040701867702 0.88379311289608 0.57274532437897 18.998 > 55 57 F 0.52253334033812 0.62068174346221 0.30185719942229 18.998 > 57 58 F 0.52253334033812 0.62068174346221 0.80185719942229 18.998 > 57 59 F 0.97746665966188 0.37931825653779 0.05185719942229 18.998 > 59 60 F 0.97746665966188 0.37931825653779 0.55185719942229 18.998 > 59 61 F 0.02253334033812 0.87931825653779 0.44814280057771 18.998 > 61 62 F 0.02253334033812 0.87931825653779 0.94814280057771 18.998 > 61 63 F 0.47746665966188 0.12068174346221 0.19814280057771 18.998 > 63 64 F 0.47746665966188 0.12068174346221 0.69814280057771 18.998 > 63 65 F 0.47746665966188 0.37931825653779 0.19814280057771 18.998 > 65 66 F 0.47746665966188 0.37931825653779 0.69814280057771 18.998 > 65 67 F 0.02253334033812 0.62068174346221 0.44814280057771 18.998 > 67 68 F 0.02253334033812 0.62068174346221 0.94814280057771 18.998 > 67 69 F 0.21157360990710 0.25000000000000 0.43984205953416 18.998 > 69 70 F 0.21157360990710 0.25000000000000 0.93984205953416 18.998 > 69 71 F 0.52253334033812 0.87931825653779 0.30185719942229 18.998 > 71 72 F 0.52253334033812 0.87931825653779 0.80185719942229 18.998 > 71 73 F 0.73555186416302 0.96324444827109 0.18675833513704 18.998 > 73 74 F 0.73555186416302 0.96324444827109 0.68675833513704 18.998 > 73 75 F 0.76444813583698 0.03675555172891 0.43675833513704 18.998 > 75 76 F 0.76444813583698 0.03675555172891 0.93675833513704 18.998 > 75 77 F 0.23555186416303 0.53675555172891 0.06324166486296 18.998 > 77 78 F 0.23555186416303 0.53675555172891 0.56324166486296 18.998 > 77 79 F 0.26444813583698 0.46324444827109 0.31324166486296 18.998 > 79 80 F 0.26444813583698 0.46324444827109 0.81324166486296 18.998 > 79 81 F 0.26444813583698 0.03675555172891 0.31324166486296 18.998 > 81 82 F 0.26444813583698 0.03675555172891 0.81324166486296 18.998 > 81 83 F 0.23555186416303 0.96324444827109 0.06324166486296 18.998 > 83 84 F 0.23555186416303 0.96324444827109 0.56324166486296 18.998 > 83 85 F 0.76444813583698 0.46324444827109 0.43675833513704 18.998 > 85 86 F 0.76444813583698 0.46324444827109 0.93675833513704 18.998 > 85 87 F 0.73555186416302 0.53675555172891 0.18675833513704 18.998 > 87 88 F 0.73555186416302 0.53675555172891 0.68675833513704 18.998 > 87 89 F 0.78842639009290 0.75000000000000 0.06015794046584 18.998 > 89 90 F 0.78842639009290 0.75000000000000 0.56015794046584 18.998 > 89 91 F 0.71157360990710 0.25000000000000 0.31015794046584 18.998 > 91 92 F 0.71157360990710 0.25000000000000 0.81015794046584 18.998 > 91 93 F 0.28842639009290 0.75000000000000 0.18984205953416 18.998 > 93 94 F 0.28842639009290 0.75000000000000 0.68984205953416 18.998 > 93 95 F 0.78909604771250 0.75000000000000 0.31123897836027 18.998 > 95 96 F 0.78909604771250 0.75000000000000 0.81123897836027 18.998 > 95 97 Zr 0.63519418956280 0.75000000000000 0.18555278783202 91.224 > 97 98 Zr 0.63519418956280 0.75000000000000 0.68555278783202 91.224 > 97 99 Zr 0.36480581043720 0.25000000000000 0.31444721216798 91.224 > 99 100 Zr 0.36480581043720 0.25000000000000 0.81444721216798 91.224 > 99 101 Zr 0.13519418956280 0.75000000000000 0.06444721216798 91.224 > 101 102 Zr 0.13519418956280 0.75000000000000 0.56444721216798 91.224 > 101 103 Zr 0.86480581043720 0.25000000000000 0.43555278783202 91.224 > 103 104 Zr 0.86480581043720 0.25000000000000 0.93555278783202 91.224 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3578358 0.0000000 0.0000000 0.0000000 2.3589913 0.0000000 0.0000000 0.0000000 2.2855797 -------------------------- Born effective charges -------------------------- 1 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 2 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 3 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 4 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 5 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 6 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 7 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 8 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 9 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 10 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 11 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 12 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 13 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 14 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 15 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 16 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 17 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 18 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 19 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 20 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 21 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 22 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 23 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 24 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 25 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 26 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 27 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 28 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 29 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 30 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 31 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 32 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 33 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 34 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 35 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 36 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 37 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 38 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 39 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 40 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 41 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 42 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 43 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 44 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 45 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 46 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 47 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 48 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 49 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 50 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 51 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 52 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 2026-01-07 23:18:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:18:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.637006880000000 Atomic positions (fractional): 1 Li 0.87001549741756 0.55852392796044 0.11888296896997 6.941 2 Li 0.62998450258244 0.44147607203956 0.61888296896997 6.941 3 Li 0.37001549741756 0.94147607203956 0.38111703103003 6.941 4 Li 0.12998450258244 0.05852392796044 0.88111703103003 6.941 5 Li 0.12998450258244 0.44147607203956 0.88111703103003 6.941 6 Li 0.37001549741756 0.55852392796044 0.38111703103003 6.941 7 Li 0.62998450258244 0.05852392796044 0.61888296896997 6.941 8 Li 0.87001549741756 0.94147607203956 0.11888296896997 6.941 9 Li 0.89690991399044 0.58057133142265 0.62945577839654 6.941 10 Li 0.60309008600956 0.41942866857735 0.12945577839654 6.941 11 Li 0.39690991399044 0.91942866857735 0.87054422160346 6.941 12 Li 0.10309008600956 0.08057133142265 0.37054422160346 6.941 13 Li 0.10309008600956 0.41942866857735 0.37054422160346 6.941 14 Li 0.39690991399044 0.58057133142265 0.87054422160346 6.941 15 Li 0.60309008600956 0.08057133142265 0.12945577839654 6.941 16 Li 0.89690991399044 0.91942866857735 0.62945577839654 6.941 17 F 0.47959298132298 0.11620688710392 0.85450935124206 18.998 18 F 0.21090395228750 0.25000000000000 0.37752204327945 18.998 19 F 0.28909604771250 0.75000000000000 0.87752204327945 18.998 20 F 0.71090395228750 0.25000000000000 0.12247795672055 18.998 21 F 0.52040701867702 0.61620688710392 0.14549064875794 18.998 22 F 0.97959298132298 0.38379311289608 0.64549064875794 18.998 23 F 0.02040701867702 0.88379311289608 0.35450935124206 18.998 24 F 0.97959298132298 0.11620688710392 0.64549064875794 18.998 25 F 0.47959298132298 0.38379311289608 0.85450935124206 18.998 26 F 0.02040701867702 0.61620688710392 0.35450935124206 18.998 27 F 0.97746665966188 0.12068174346221 0.10371439884458 18.998 28 F 0.52040701867702 0.88379311289608 0.14549064875794 18.998 29 F 0.52253334033812 0.62068174346221 0.60371439884458 18.998 30 F 0.97746665966188 0.37931825653779 0.10371439884458 18.998 31 F 0.02253334033812 0.87931825653779 0.89628560115542 18.998 32 F 0.47746665966188 0.12068174346221 0.39628560115542 18.998 33 F 0.47746665966188 0.37931825653779 0.39628560115542 18.998 34 F 0.02253334033812 0.62068174346221 0.89628560115542 18.998 35 F 0.21157360990710 0.25000000000000 0.87968411906831 18.998 36 F 0.52253334033812 0.87931825653779 0.60371439884458 18.998 37 F 0.73555186416302 0.96324444827109 0.37351667027408 18.998 38 F 0.76444813583698 0.03675555172891 0.87351667027408 18.998 39 F 0.23555186416303 0.53675555172891 0.12648332972592 18.998 40 F 0.26444813583698 0.46324444827109 0.62648332972592 18.998 41 F 0.26444813583698 0.03675555172891 0.62648332972592 18.998 42 F 0.23555186416303 0.96324444827109 0.12648332972592 18.998 43 F 0.76444813583698 0.46324444827109 0.87351667027408 18.998 44 F 0.73555186416302 0.53675555172891 0.37351667027408 18.998 45 F 0.78842639009290 0.75000000000000 0.12031588093169 18.998 46 F 0.71157360990710 0.25000000000000 0.62031588093169 18.998 47 F 0.28842639009290 0.75000000000000 0.37968411906831 18.998 48 F 0.78909604771250 0.75000000000000 0.62247795672055 18.998 49 Zr 0.63519418956280 0.75000000000000 0.37110557566405 91.224 50 Zr 0.36480581043720 0.25000000000000 0.62889442433595 91.224 51 Zr 0.13519418956280 0.75000000000000 0.12889442433595 91.224 52 Zr 0.86480581043720 0.25000000000000 0.87110557566405 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.519260440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.554475050000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.274013760000001 Atomic positions (fractional): 1 Li 0.87001549741756 0.55852392796044 0.05944148448498 6.941 > 1 2 Li 0.87001549741756 0.55852392796044 0.55944148448498 6.941 > 1 3 Li 0.62998450258244 0.44147607203956 0.30944148448498 6.941 > 3 4 Li 0.62998450258244 0.44147607203956 0.80944148448498 6.941 > 3 5 Li 0.37001549741756 0.94147607203956 0.19055851551502 6.941 > 5 6 Li 0.37001549741756 0.94147607203956 0.69055851551502 6.941 > 5 7 Li 0.12998450258244 0.05852392796044 0.44055851551502 6.941 > 7 8 Li 0.12998450258244 0.05852392796044 0.94055851551502 6.941 > 7 9 Li 0.12998450258244 0.44147607203956 0.44055851551502 6.941 > 9 10 Li 0.12998450258244 0.44147607203956 0.94055851551502 6.941 > 9 11 Li 0.37001549741756 0.55852392796044 0.19055851551502 6.941 > 11 12 Li 0.37001549741756 0.55852392796044 0.69055851551502 6.941 > 11 13 Li 0.62998450258244 0.05852392796044 0.30944148448498 6.941 > 13 14 Li 0.62998450258244 0.05852392796044 0.80944148448498 6.941 > 13 15 Li 0.87001549741756 0.94147607203956 0.05944148448498 6.941 > 15 16 Li 0.87001549741756 0.94147607203956 0.55944148448498 6.941 > 15 17 Li 0.89690991399044 0.58057133142265 0.31472788919827 6.941 > 17 18 Li 0.89690991399044 0.58057133142265 0.81472788919827 6.941 > 17 19 Li 0.60309008600956 0.41942866857735 0.06472788919827 6.941 > 19 20 Li 0.60309008600956 0.41942866857735 0.56472788919827 6.941 > 19 21 Li 0.39690991399044 0.91942866857735 0.43527211080173 6.941 > 21 22 Li 0.39690991399044 0.91942866857735 0.93527211080173 6.941 > 21 23 Li 0.10309008600956 0.08057133142265 0.18527211080173 6.941 > 23 24 Li 0.10309008600956 0.08057133142265 0.68527211080173 6.941 > 23 25 Li 0.10309008600956 0.41942866857735 0.18527211080173 6.941 > 25 26 Li 0.10309008600956 0.41942866857735 0.68527211080173 6.941 > 25 27 Li 0.39690991399044 0.58057133142265 0.43527211080173 6.941 > 27 28 Li 0.39690991399044 0.58057133142265 0.93527211080173 6.941 > 27 29 Li 0.60309008600956 0.08057133142265 0.06472788919827 6.941 > 29 30 Li 0.60309008600956 0.08057133142265 0.56472788919827 6.941 > 29 31 Li 0.89690991399044 0.91942866857735 0.31472788919827 6.941 > 31 32 Li 0.89690991399044 0.91942866857735 0.81472788919827 6.941 > 31 33 F 0.47959298132298 0.11620688710392 0.42725467562103 18.998 > 33 34 F 0.47959298132298 0.11620688710392 0.92725467562103 18.998 > 33 35 F 0.21090395228750 0.25000000000000 0.18876102163972 18.998 > 35 36 F 0.21090395228750 0.25000000000000 0.68876102163972 18.998 > 35 37 F 0.28909604771250 0.75000000000000 0.43876102163973 18.998 > 37 38 F 0.28909604771250 0.75000000000000 0.93876102163973 18.998 > 37 39 F 0.71090395228750 0.25000000000000 0.06123897836027 18.998 > 39 40 F 0.71090395228750 0.25000000000000 0.56123897836028 18.998 > 39 41 F 0.52040701867702 0.61620688710392 0.07274532437897 18.998 > 41 42 F 0.52040701867702 0.61620688710392 0.57274532437897 18.998 > 41 43 F 0.97959298132298 0.38379311289608 0.32274532437897 18.998 > 43 44 F 0.97959298132298 0.38379311289608 0.82274532437897 18.998 > 43 45 F 0.02040701867702 0.88379311289608 0.17725467562103 18.998 > 45 46 F 0.02040701867702 0.88379311289608 0.67725467562103 18.998 > 45 47 F 0.97959298132298 0.11620688710392 0.32274532437897 18.998 > 47 48 F 0.97959298132298 0.11620688710392 0.82274532437897 18.998 > 47 49 F 0.47959298132298 0.38379311289608 0.42725467562103 18.998 > 49 50 F 0.47959298132298 0.38379311289608 0.92725467562103 18.998 > 49 51 F 0.02040701867702 0.61620688710392 0.17725467562103 18.998 > 51 52 F 0.02040701867702 0.61620688710392 0.67725467562103 18.998 > 51 53 F 0.97746665966188 0.12068174346221 0.05185719942229 18.998 > 53 54 F 0.97746665966188 0.12068174346221 0.55185719942229 18.998 > 53 55 F 0.52040701867702 0.88379311289608 0.07274532437897 18.998 > 55 56 F 0.52040701867702 0.88379311289608 0.57274532437897 18.998 > 55 57 F 0.52253334033812 0.62068174346221 0.30185719942229 18.998 > 57 58 F 0.52253334033812 0.62068174346221 0.80185719942229 18.998 > 57 59 F 0.97746665966188 0.37931825653779 0.05185719942229 18.998 > 59 60 F 0.97746665966188 0.37931825653779 0.55185719942229 18.998 > 59 61 F 0.02253334033812 0.87931825653779 0.44814280057771 18.998 > 61 62 F 0.02253334033812 0.87931825653779 0.94814280057771 18.998 > 61 63 F 0.47746665966188 0.12068174346221 0.19814280057771 18.998 > 63 64 F 0.47746665966188 0.12068174346221 0.69814280057771 18.998 > 63 65 F 0.47746665966188 0.37931825653779 0.19814280057771 18.998 > 65 66 F 0.47746665966188 0.37931825653779 0.69814280057771 18.998 > 65 67 F 0.02253334033812 0.62068174346221 0.44814280057771 18.998 > 67 68 F 0.02253334033812 0.62068174346221 0.94814280057771 18.998 > 67 69 F 0.21157360990710 0.25000000000000 0.43984205953416 18.998 > 69 70 F 0.21157360990710 0.25000000000000 0.93984205953416 18.998 > 69 71 F 0.52253334033812 0.87931825653779 0.30185719942229 18.998 > 71 72 F 0.52253334033812 0.87931825653779 0.80185719942229 18.998 > 71 73 F 0.73555186416302 0.96324444827109 0.18675833513704 18.998 > 73 74 F 0.73555186416302 0.96324444827109 0.68675833513704 18.998 > 73 75 F 0.76444813583698 0.03675555172891 0.43675833513704 18.998 > 75 76 F 0.76444813583698 0.03675555172891 0.93675833513704 18.998 > 75 77 F 0.23555186416303 0.53675555172891 0.06324166486296 18.998 > 77 78 F 0.23555186416303 0.53675555172891 0.56324166486296 18.998 > 77 79 F 0.26444813583698 0.46324444827109 0.31324166486296 18.998 > 79 80 F 0.26444813583698 0.46324444827109 0.81324166486296 18.998 > 79 81 F 0.26444813583698 0.03675555172891 0.31324166486296 18.998 > 81 82 F 0.26444813583698 0.03675555172891 0.81324166486296 18.998 > 81 83 F 0.23555186416303 0.96324444827109 0.06324166486296 18.998 > 83 84 F 0.23555186416303 0.96324444827109 0.56324166486296 18.998 > 83 85 F 0.76444813583698 0.46324444827109 0.43675833513704 18.998 > 85 86 F 0.76444813583698 0.46324444827109 0.93675833513704 18.998 > 85 87 F 0.73555186416302 0.53675555172891 0.18675833513704 18.998 > 87 88 F 0.73555186416302 0.53675555172891 0.68675833513704 18.998 > 87 89 F 0.78842639009290 0.75000000000000 0.06015794046584 18.998 > 89 90 F 0.78842639009290 0.75000000000000 0.56015794046584 18.998 > 89 91 F 0.71157360990710 0.25000000000000 0.31015794046584 18.998 > 91 92 F 0.71157360990710 0.25000000000000 0.81015794046584 18.998 > 91 93 F 0.28842639009290 0.75000000000000 0.18984205953416 18.998 > 93 94 F 0.28842639009290 0.75000000000000 0.68984205953416 18.998 > 93 95 F 0.78909604771250 0.75000000000000 0.31123897836027 18.998 > 95 96 F 0.78909604771250 0.75000000000000 0.81123897836027 18.998 > 95 97 Zr 0.63519418956280 0.75000000000000 0.18555278783202 91.224 > 97 98 Zr 0.63519418956280 0.75000000000000 0.68555278783202 91.224 > 97 99 Zr 0.36480581043720 0.25000000000000 0.31444721216798 91.224 > 99 100 Zr 0.36480581043720 0.25000000000000 0.81444721216798 91.224 > 99 101 Zr 0.13519418956280 0.75000000000000 0.06444721216798 91.224 > 101 102 Zr 0.13519418956280 0.75000000000000 0.56444721216798 91.224 > 101 103 Zr 0.86480581043720 0.25000000000000 0.43555278783202 91.224 > 103 104 Zr 0.86480581043720 0.25000000000000 0.93555278783202 91.224 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3578358 0.0000000 0.0000000 0.0000000 2.3589913 0.0000000 0.0000000 0.0000000 2.2855797 -------------------------- Born effective charges -------------------------- 1 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 2 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 3 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 4 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 5 Li 1.1125155 -0.0399563 -0.0673075 0.0168798 1.1064666 0.1522688 -0.0817647 0.1896847 0.9304310 6 Li 1.1125155 -0.0399563 0.0673075 0.0168798 1.1064666 -0.1522688 0.0817647 -0.1896847 0.9304310 7 Li 1.1125155 0.0399563 0.0673075 -0.0168798 1.1064666 0.1522688 0.0817647 0.1896847 0.9304310 8 Li 1.1125155 0.0399563 -0.0673075 -0.0168798 1.1064666 -0.1522688 -0.0817647 -0.1896847 0.9304310 9 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 10 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 11 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 12 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 13 Li 1.1316244 -0.0605771 0.0576528 0.0111246 1.1147319 -0.1149409 0.0936148 -0.1593207 1.1919641 14 Li 1.1316244 -0.0605771 -0.0576528 0.0111246 1.1147319 0.1149409 -0.0936148 0.1593207 1.1919641 15 Li 1.1316244 0.0605771 -0.0576528 -0.0111246 1.1147319 -0.1149409 -0.0936148 -0.1593207 1.1919641 16 Li 1.1316244 0.0605771 0.0576528 -0.0111246 1.1147319 0.1149409 0.0936148 0.1593207 1.1919641 17 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 18 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 19 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 20 F -1.2682120 0.0000000 0.4811997 0.0000000 -0.8196437 0.0000000 0.5371603 0.0000000 -1.1333439 21 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 22 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 23 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 24 F -1.1145569 0.3066703 0.3056530 0.2719545 -1.1388266 -0.3419338 0.2999631 -0.3541526 -1.0986960 25 F -1.1145569 -0.3066703 -0.3056530 -0.2719545 -1.1388266 -0.3419338 -0.2999631 -0.3541526 -1.0986960 26 F -1.1145569 -0.3066703 0.3056530 -0.2719545 -1.1388266 0.3419338 0.2999631 0.3541526 -1.0986960 27 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 28 F -1.1145569 0.3066703 -0.3056530 0.2719545 -1.1388266 0.3419338 -0.2999631 0.3541526 -1.0986960 29 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 30 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 31 F -1.0836246 0.2988512 -0.3137742 0.3097855 -1.1468424 0.3711649 -0.2986478 0.3739690 -1.1021426 32 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 33 F -1.0836246 -0.2988512 0.3137742 -0.3097855 -1.1468424 0.3711649 0.2986478 0.3739690 -1.1021426 34 F -1.0836246 -0.2988512 -0.3137742 -0.3097855 -1.1468424 -0.3711649 -0.2986478 -0.3739690 -1.1021426 35 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 36 F -1.0836246 0.2988512 0.3137742 0.3097855 -1.1468424 -0.3711649 0.2986478 -0.3739690 -1.1021426 37 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 38 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 39 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 40 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 41 F -1.0109548 -0.2117698 0.0211901 -0.1615333 -1.3217418 -0.0150044 0.0464506 -0.0199676 -0.8800418 42 F -1.0109548 -0.2117698 -0.0211901 -0.1615333 -1.3217418 0.0150044 -0.0464506 0.0199676 -0.8800418 43 F -1.0109548 0.2117698 -0.0211901 0.1615333 -1.3217418 -0.0150044 -0.0464506 -0.0199676 -0.8800418 44 F -1.0109548 0.2117698 0.0211901 0.1615333 -1.3217418 0.0150044 0.0464506 0.0199676 -0.8800418 45 F -1.3483081 0.0000000 0.5104829 0.0000000 -0.8206754 0.0000000 0.5476321 0.0000000 -1.0829354 46 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 47 F -1.3483081 0.0000000 -0.5104829 0.0000000 -0.8206754 0.0000000 -0.5476321 0.0000000 -1.0829354 48 F -1.2682120 0.0000000 -0.4811997 0.0000000 -0.8196437 0.0000000 -0.5371603 0.0000000 -1.1333439 49 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 50 Zr 4.5465130 0.0000000 -0.0555972 0.0000000 4.4127438 0.0000000 -0.0007078 0.0000000 4.1332500 51 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 52 Zr 4.5465130 0.0000000 0.0555972 0.0000000 4.4127438 0.0000000 0.0007078 0.0000000 4.1332500 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.976 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.523 ( 0.000 0.000 0.000) 0.000 8.563 ( 0.000 0.000 0.000) 0.000 8.577 ( 0.000 0.000 0.000) 0.000 8.669 ( 0.000 0.000 0.000) 0.000 8.697 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 9.074 ( 0.000 0.000 0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.229 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.598 ( 0.000 0.000 0.000) 0.000 9.648 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.940 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.119 ( 0.000 0.000 0.000) 0.000 10.284 ( 0.000 0.000 0.000) 0.000 10.285 ( 0.000 0.000 0.000) 0.000 10.364 ( 0.000 0.000 0.000) 0.000 10.380 ( 0.000 0.000 0.000) 0.000 10.483 ( 0.000 0.000 0.000) 0.000 10.638 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.783 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.949 ( 0.000 0.000 0.000) 0.000 11.128 ( 0.000 0.000 0.000) 0.000 11.139 ( 0.000 0.000 0.000) 0.000 11.142 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.388 ( 0.000 0.000 0.000) 0.000 11.409 ( 0.000 0.000 0.000) 0.000 11.429 ( 0.000 0.000 0.000) 0.000 11.598 ( 0.000 0.000 0.000) 0.000 11.621 ( 0.000 0.000 0.000) 0.000 11.641 ( 0.000 0.000 0.000) 0.000 11.656 ( 0.000 0.000 0.000) 0.000 11.826 ( 0.000 0.000 0.000) 0.000 11.836 ( 0.000 0.000 0.000) 0.000 11.902 ( 0.000 0.000 0.000) 0.000 12.179 ( 0.000 0.000 0.000) 0.000 12.294 ( 0.000 0.000 0.000) 0.000 12.363 ( 0.000 0.000 0.000) 0.000 12.409 ( 0.000 0.000 0.000) 0.000 12.432 ( 0.000 0.000 0.000) 0.000 12.441 ( 0.000 0.000 0.000) 0.000 12.443 ( 0.000 0.000 0.000) 0.000 12.481 ( 0.000 0.000 0.000) 0.000 12.591 ( 0.000 0.000 0.000) 0.000 12.721 ( 0.000 0.000 0.000) 0.000 12.752 ( 0.000 0.000 0.000) 0.000 12.764 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.047 ( 0.000 0.000 0.000) 0.000 13.386 ( 0.000 0.000 0.000) 0.000 13.520 ( 0.000 0.000 0.000) 0.000 13.622 ( 0.000 0.000 0.000) 0.000 13.652 ( 0.000 0.000 0.000) 0.000 13.689 ( 0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 13.819 ( 0.000 0.000 0.000) 0.000 13.887 ( 0.000 0.000 0.000) 0.000 14.076 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.716 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.915 ( 0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 14.967 ( 0.000 0.000 0.000) 0.000 15.038 ( 0.000 0.000 0.000) 0.000 15.366 ( 0.000 0.000 0.000) 0.000 15.630 ( 0.000 0.000 0.000) 0.000 15.726 ( 0.000 0.000 0.000) 0.000 15.728 ( 0.000 0.000 0.000) 0.000 15.913 ( 0.000 0.000 0.000) 0.000 16.229 ( 0.000 0.000 0.000) 0.000 16.326 ( 0.000 0.000 0.000) 0.000 16.441 ( 0.000 0.000 0.000) 0.000 16.843 ( 0.000 0.000 0.000) 0.000 17.904 ( 0.000 0.000 0.000) 0.000 17.959 ( 0.000 0.000 0.000) 0.000 18.242 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 30.080 0.000 0.000) 30.080 0.732 ( 34.617 0.000 0.000) 34.617 1.223 ( 56.931 0.000 0.000) 56.931 2.224 ( -16.356 0.000 0.000) 16.356 2.620 ( 0.131 0.000 0.000) 0.131 2.805 ( -21.307 0.000 0.000) 21.307 2.933 ( 8.518 0.000 0.000) 8.518 3.128 ( -5.132 0.000 0.000) 5.132 3.151 ( 1.024 0.000 0.000) 1.024 3.354 ( 6.494 0.000 0.000) 6.494 3.746 ( -8.870 0.000 0.000) 8.870 3.766 ( -1.925 0.000 0.000) 1.925 3.863 ( -1.181 0.000 0.000) 1.181 3.905 ( -1.645 0.000 0.000) 1.645 3.927 ( -17.171 0.000 0.000) 17.171 4.095 ( 10.369 0.000 0.000) 10.369 4.133 ( 9.845 0.000 0.000) 9.845 4.282 ( -5.030 0.000 0.000) 5.030 4.363 ( 3.689 0.000 0.000) 3.689 4.622 ( -13.040 0.000 0.000) 13.040 4.695 ( -4.731 0.000 0.000) 4.731 4.830 ( -5.330 0.000 0.000) 5.330 4.923 ( 0.356 0.000 0.000) 0.356 5.217 ( 1.829 0.000 0.000) 1.829 5.222 ( -2.575 0.000 0.000) 2.575 5.266 ( 1.465 0.000 0.000) 1.465 5.385 ( 9.562 0.000 0.000) 9.562 5.524 ( -5.327 0.000 0.000) 5.327 5.553 ( 0.170 0.000 0.000) 0.170 5.567 ( 3.175 0.000 0.000) 3.175 5.814 ( 6.630 0.000 0.000) 6.630 5.899 ( -7.229 0.000 0.000) 7.229 5.991 ( 10.919 0.000 0.000) 10.919 6.055 ( 5.877 0.000 0.000) 5.877 6.137 ( -1.705 0.000 0.000) 1.705 6.160 ( 1.141 0.000 0.000) 1.141 6.205 ( 4.371 0.000 0.000) 4.371 6.324 ( 7.813 0.000 0.000) 7.813 6.333 ( -0.459 0.000 0.000) 0.459 6.346 ( -0.794 0.000 0.000) 0.794 6.441 ( 4.822 0.000 0.000) 4.822 6.455 ( 3.417 0.000 0.000) 3.417 6.620 ( -1.087 0.000 0.000) 1.087 6.761 ( 3.258 0.000 0.000) 3.258 6.821 ( -6.287 0.000 0.000) 6.287 6.869 ( -0.552 0.000 0.000) 0.552 6.970 ( -5.980 0.000 0.000) 5.980 7.086 ( 2.854 0.000 0.000) 2.854 7.270 ( -7.630 0.000 0.000) 7.630 7.346 ( -7.579 0.000 0.000) 7.579 7.388 ( -4.896 0.000 0.000) 4.896 7.412 ( -4.492 0.000 0.000) 4.492 7.651 ( -0.083 0.000 0.000) 0.083 7.663 ( 4.022 0.000 0.000) 4.022 7.743 ( 0.658 0.000 0.000) 0.658 7.751 ( -3.571 0.000 0.000) 3.571 7.758 ( 9.787 0.000 0.000) 9.787 7.828 ( 7.703 0.000 0.000) 7.703 7.902 ( 5.492 0.000 0.000) 5.492 8.053 ( -1.767 0.000 0.000) 1.767 8.091 ( -2.887 0.000 0.000) 2.887 8.268 ( -2.391 0.000 0.000) 2.391 8.365 ( -6.612 0.000 0.000) 6.612 8.421 ( -7.323 0.000 0.000) 7.323 8.499 ( -1.662 0.000 0.000) 1.662 8.514 ( -1.830 0.000 0.000) 1.830 8.559 ( -11.573 0.000 0.000) 11.573 8.656 ( -5.807 0.000 0.000) 5.807 8.722 ( 12.110 0.000 0.000) 12.110 8.783 ( 3.793 0.000 0.000) 3.793 8.801 ( 8.989 0.000 0.000) 8.989 8.845 ( 0.544 0.000 0.000) 0.544 8.849 ( 2.771 0.000 0.000) 2.771 9.060 ( -3.080 0.000 0.000) 3.080 9.096 ( 1.972 0.000 0.000) 1.972 9.184 ( -6.837 0.000 0.000) 6.837 9.305 ( -2.552 0.000 0.000) 2.552 9.363 ( 6.229 0.000 0.000) 6.229 9.375 ( 3.835 0.000 0.000) 3.835 9.551 ( 3.035 0.000 0.000) 3.035 9.594 ( -7.848 0.000 0.000) 7.848 9.599 ( -3.174 0.000 0.000) 3.174 9.732 ( 3.494 0.000 0.000) 3.494 9.755 ( -0.325 0.000 0.000) 0.325 9.802 ( -0.764 0.000 0.000) 0.764 9.936 ( -0.425 0.000 0.000) 0.425 9.974 ( 3.417 0.000 0.000) 3.417 10.034 ( -4.646 0.000 0.000) 4.646 10.066 ( -11.451 0.000 0.000) 11.451 10.318 ( -2.301 0.000 0.000) 2.301 10.386 ( 1.776 0.000 0.000) 1.776 10.406 ( 7.308 0.000 0.000) 7.308 10.501 ( 1.969 0.000 0.000) 1.969 10.566 ( 9.091 0.000 0.000) 9.091 10.612 ( -7.325 0.000 0.000) 7.325 10.683 ( 4.514 0.000 0.000) 4.514 10.763 ( -4.958 0.000 0.000) 4.958 10.795 ( 0.757 0.000 0.000) 0.757 10.956 ( -0.148 0.000 0.000) 0.148 11.000 ( 6.018 0.000 0.000) 6.018 11.093 ( -2.284 0.000 0.000) 2.284 11.098 ( -9.364 0.000 0.000) 9.364 11.141 ( 2.686 0.000 0.000) 2.686 11.235 ( 6.172 0.000 0.000) 6.172 11.290 ( -5.664 0.000 0.000) 5.664 11.369 ( -1.195 0.000 0.000) 1.195 11.410 ( -1.644 0.000 0.000) 1.644 11.549 ( -3.650 0.000 0.000) 3.650 11.643 ( 2.273 0.000 0.000) 2.273 11.703 ( 4.077 0.000 0.000) 4.077 11.851 ( 2.506 0.000 0.000) 2.506 11.881 ( 2.852 0.000 0.000) 2.852 11.934 ( 2.904 0.000 0.000) 2.904 12.039 ( -2.698 0.000 0.000) 2.698 12.248 ( 4.382 0.000 0.000) 4.382 12.282 ( -0.725 0.000 0.000) 0.725 12.373 ( -4.871 0.000 0.000) 4.871 12.409 ( -3.396 0.000 0.000) 3.396 12.452 ( 2.350 0.000 0.000) 2.350 12.464 ( 2.630 0.000 0.000) 2.630 12.509 ( 4.241 0.000 0.000) 4.241 12.573 ( -1.752 0.000 0.000) 1.752 12.707 ( -1.345 0.000 0.000) 1.345 12.781 ( 1.449 0.000 0.000) 1.449 12.798 ( 3.138 0.000 0.000) 3.138 13.014 ( -1.789 0.000 0.000) 1.789 13.089 ( 4.096 0.000 0.000) 4.096 13.439 ( 9.850 0.000 0.000) 9.850 13.532 ( -5.525 0.000 0.000) 5.525 13.570 ( -6.504 0.000 0.000) 6.504 13.576 ( -4.916 0.000 0.000) 4.916 13.585 ( 5.717 0.000 0.000) 5.717 13.699 ( -2.020 0.000 0.000) 2.020 13.733 ( -10.010 0.000 0.000) 10.010 13.878 ( 2.592 0.000 0.000) 2.592 14.070 ( -0.728 0.000 0.000) 0.728 14.237 ( 7.132 0.000 0.000) 7.132 14.617 ( -5.905 0.000 0.000) 5.905 14.721 ( -0.597 0.000 0.000) 0.597 14.898 ( -5.443 0.000 0.000) 5.443 15.006 ( 5.132 0.000 0.000) 5.132 15.011 ( 4.213 0.000 0.000) 4.213 15.041 ( -2.892 0.000 0.000) 2.892 15.360 ( -0.022 0.000 0.000) 0.022 15.484 ( -0.377 0.000 0.000) 0.377 15.541 ( -7.782 0.000 0.000) 7.782 15.934 ( 5.261 0.000 0.000) 5.261 16.042 ( 17.166 0.000 0.000) 17.166 16.260 ( 2.393 0.000 0.000) 2.393 16.329 ( 0.249 0.000 0.000) 0.249 16.406 ( -3.535 0.000 0.000) 3.535 16.805 ( -3.763 0.000 0.000) 3.763 17.855 ( -2.341 0.000 0.000) 2.341 17.898 ( -4.532 0.000 0.000) 4.532 18.314 ( 5.784 0.000 0.000) 5.784 18.718 ( -4.036 0.000 0.000) 4.036 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 27.717 0.000 0.000) 27.717 1.450 ( 33.600 0.000 0.000) 33.600 1.792 ( -22.924 0.000 0.000) 22.924 2.136 ( -31.364 0.000 0.000) 31.364 2.373 ( 50.239 0.000 0.000) 50.239 2.822 ( 8.182 0.000 0.000) 8.182 2.992 ( -7.479 0.000 0.000) 7.479 3.102 ( 7.029 0.000 0.000) 7.029 3.150 ( -4.791 0.000 0.000) 4.791 3.347 ( -32.974 0.000 0.000) 32.974 3.466 ( 3.059 0.000 0.000) 3.059 3.568 ( -8.327 0.000 0.000) 8.327 3.784 ( -1.963 0.000 0.000) 1.963 3.824 ( -4.804 0.000 0.000) 4.804 3.843 ( 10.081 0.000 0.000) 10.081 4.097 ( -11.743 0.000 0.000) 11.743 4.323 ( 7.758 0.000 0.000) 7.758 4.356 ( 10.617 0.000 0.000) 10.617 4.431 ( -3.636 0.000 0.000) 3.636 4.501 ( 6.695 0.000 0.000) 6.695 4.557 ( -8.253 0.000 0.000) 8.253 4.678 ( -8.587 0.000 0.000) 8.587 4.979 ( 5.432 0.000 0.000) 5.432 5.122 ( -6.745 0.000 0.000) 6.745 5.298 ( 5.184 0.000 0.000) 5.184 5.304 ( 2.113 0.000 0.000) 2.113 5.359 ( -3.338 0.000 0.000) 3.338 5.410 ( -5.371 0.000 0.000) 5.371 5.641 ( 3.939 0.000 0.000) 3.939 5.748 ( -6.406 0.000 0.000) 6.406 5.773 ( 10.805 0.000 0.000) 10.805 5.893 ( -0.281 0.000 0.000) 0.281 6.107 ( -0.953 0.000 0.000) 0.953 6.108 ( 0.315 0.000 0.000) 0.315 6.175 ( 4.281 0.000 0.000) 4.281 6.196 ( 1.718 0.000 0.000) 1.718 6.265 ( 1.385 0.000 0.000) 1.385 6.302 ( -2.353 0.000 0.000) 2.353 6.416 ( 7.244 0.000 0.000) 7.244 6.491 ( 4.979 0.000 0.000) 4.979 6.515 ( 1.597 0.000 0.000) 1.597 6.552 ( 5.398 0.000 0.000) 5.398 6.563 ( -5.062 0.000 0.000) 5.062 6.675 ( -6.674 0.000 0.000) 6.674 6.900 ( 9.848 0.000 0.000) 9.848 6.930 ( 8.335 0.000 0.000) 8.335 6.939 ( 4.170 0.000 0.000) 4.170 7.097 ( -8.923 0.000 0.000) 8.923 7.154 ( -10.350 0.000 0.000) 10.350 7.199 ( 5.809 0.000 0.000) 5.809 7.206 ( -12.068 0.000 0.000) 12.068 7.303 ( -4.981 0.000 0.000) 4.981 7.695 ( -0.816 0.000 0.000) 0.816 7.725 ( -2.822 0.000 0.000) 2.822 7.733 ( 9.599 0.000 0.000) 9.599 7.771 ( 6.004 0.000 0.000) 6.004 7.887 ( -2.343 0.000 0.000) 2.343 7.913 ( 2.151 0.000 0.000) 2.151 7.960 ( 6.402 0.000 0.000) 6.402 8.003 ( -5.059 0.000 0.000) 5.059 8.091 ( -14.977 0.000 0.000) 14.977 8.176 ( -8.143 0.000 0.000) 8.143 8.217 ( 12.037 0.000 0.000) 12.037 8.334 ( 1.401 0.000 0.000) 1.401 8.394 ( -3.947 0.000 0.000) 3.947 8.456 ( -7.280 0.000 0.000) 7.280 8.493 ( -0.527 0.000 0.000) 0.527 8.498 ( -3.824 0.000 0.000) 3.824 8.871 ( 3.724 0.000 0.000) 3.724 8.884 ( 3.582 0.000 0.000) 3.582 8.899 ( 2.545 0.000 0.000) 2.545 8.907 ( 2.966 0.000 0.000) 2.966 8.977 ( 1.320 0.000 0.000) 1.320 8.980 ( -3.950 0.000 0.000) 3.950 9.044 ( 0.871 0.000 0.000) 0.871 9.202 ( -7.278 0.000 0.000) 7.278 9.207 ( 9.027 0.000 0.000) 9.027 9.412 ( -9.418 0.000 0.000) 9.418 9.503 ( 4.758 0.000 0.000) 4.758 9.505 ( 8.526 0.000 0.000) 8.526 9.552 ( -1.357 0.000 0.000) 1.357 9.620 ( 4.220 0.000 0.000) 4.220 9.703 ( -8.741 0.000 0.000) 8.741 9.714 ( -3.625 0.000 0.000) 3.625 9.806 ( 3.289 0.000 0.000) 3.289 9.884 ( -5.152 0.000 0.000) 5.152 9.937 ( 0.615 0.000 0.000) 0.615 9.964 ( -2.087 0.000 0.000) 2.087 10.086 ( 6.907 0.000 0.000) 6.907 10.231 ( -6.047 0.000 0.000) 6.047 10.428 ( 2.219 0.000 0.000) 2.219 10.489 ( -4.060 0.000 0.000) 4.060 10.534 ( 5.269 0.000 0.000) 5.269 10.588 ( 7.069 0.000 0.000) 7.069 10.647 ( -5.645 0.000 0.000) 5.645 10.721 ( 5.450 0.000 0.000) 5.450 10.785 ( -3.607 0.000 0.000) 3.607 10.793 ( -1.457 0.000 0.000) 1.457 10.850 ( -3.532 0.000 0.000) 3.532 10.925 ( -2.980 0.000 0.000) 2.980 11.039 ( -0.109 0.000 0.000) 0.109 11.049 ( -1.448 0.000 0.000) 1.448 11.256 ( 1.404 0.000 0.000) 1.404 11.262 ( 6.302 0.000 0.000) 6.302 11.319 ( -3.661 0.000 0.000) 3.661 11.332 ( 0.851 0.000 0.000) 0.851 11.407 ( 1.820 0.000 0.000) 1.820 11.468 ( -3.667 0.000 0.000) 3.667 11.746 ( 8.222 0.000 0.000) 8.222 11.800 ( 5.029 0.000 0.000) 5.029 11.891 ( -2.597 0.000 0.000) 2.597 11.927 ( 4.091 0.000 0.000) 4.091 11.932 ( -7.146 0.000 0.000) 7.146 11.981 ( -0.374 0.000 0.000) 0.374 12.279 ( 0.667 0.000 0.000) 0.667 12.301 ( 0.628 0.000 0.000) 0.628 12.305 ( -0.994 0.000 0.000) 0.994 12.321 ( -3.642 0.000 0.000) 3.642 12.485 ( 1.644 0.000 0.000) 1.644 12.528 ( -2.264 0.000 0.000) 2.264 12.536 ( 4.366 0.000 0.000) 4.366 12.644 ( -4.948 0.000 0.000) 4.948 12.651 ( 7.262 0.000 0.000) 7.262 12.767 ( -3.226 0.000 0.000) 3.226 12.881 ( 4.244 0.000 0.000) 4.244 12.961 ( -3.316 0.000 0.000) 3.316 13.221 ( 8.112 0.000 0.000) 8.112 13.405 ( -8.820 0.000 0.000) 8.820 13.440 ( -2.485 0.000 0.000) 2.485 13.451 ( -3.929 0.000 0.000) 3.929 13.551 ( 0.227 0.000 0.000) 0.227 13.610 ( -4.907 0.000 0.000) 4.907 13.730 ( 7.287 0.000 0.000) 7.287 13.754 ( 11.683 0.000 0.000) 11.683 13.859 ( -4.214 0.000 0.000) 4.214 13.988 ( -8.349 0.000 0.000) 8.349 14.466 ( 13.154 0.000 0.000) 13.154 14.569 ( 2.342 0.000 0.000) 2.342 14.669 ( -5.075 0.000 0.000) 5.075 14.727 ( -10.740 0.000 0.000) 10.740 14.997 ( 1.030 0.000 0.000) 1.030 15.046 ( -1.612 0.000 0.000) 1.612 15.143 ( 8.233 0.000 0.000) 8.233 15.343 ( -10.209 0.000 0.000) 10.209 15.400 ( 3.889 0.000 0.000) 3.889 15.478 ( -2.305 0.000 0.000) 2.305 16.093 ( 9.602 0.000 0.000) 9.602 16.286 ( -7.862 0.000 0.000) 7.862 16.307 ( 1.787 0.000 0.000) 1.787 16.330 ( -0.403 0.000 0.000) 0.403 16.406 ( 15.791 0.000 0.000) 15.791 16.672 ( -9.301 0.000 0.000) 9.301 17.808 ( -1.467 0.000 0.000) 1.467 17.816 ( -2.473 0.000 0.000) 2.473 18.454 ( 7.210 0.000 0.000) 7.210 18.603 ( -6.621 0.000 0.000) 6.621 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.000 32.193 0.000) 32.193 0.748 ( 0.000 35.361 0.000) 35.361 1.323 ( 0.000 61.622 0.000) 61.622 2.353 ( 0.000 -17.896 0.000) 17.896 2.390 ( 0.000 -5.330 0.000) 5.330 2.798 ( 0.000 -0.937 0.000) 0.937 3.067 ( 0.000 -15.564 0.000) 15.564 3.198 ( 0.000 1.119 0.000) 1.119 3.209 ( 0.000 11.243 0.000) 11.243 3.460 ( 0.000 17.695 0.000) 17.695 3.584 ( 0.000 -10.798 0.000) 10.798 3.673 ( 0.000 -3.983 0.000) 3.983 3.917 ( 0.000 3.243 0.000) 3.243 3.917 ( 0.000 4.093 0.000) 4.093 4.057 ( 0.000 3.175 0.000) 3.175 4.166 ( 0.000 4.334 0.000) 4.334 4.198 ( 0.000 11.729 0.000) 11.729 4.312 ( 0.000 -0.245 0.000) 0.245 4.399 ( 0.000 7.450 0.000) 7.450 4.595 ( 0.000 -27.050 0.000) 27.050 4.662 ( 0.000 -5.512 0.000) 5.512 4.846 ( 0.000 -5.045 0.000) 5.045 5.011 ( 0.000 5.401 0.000) 5.401 5.132 ( 0.000 -9.792 0.000) 9.792 5.211 ( 0.000 -4.245 0.000) 4.245 5.213 ( 0.000 -2.124 0.000) 2.124 5.368 ( 0.000 5.137 0.000) 5.137 5.527 ( 0.000 0.069 0.000) 0.069 5.625 ( 0.000 -3.237 0.000) 3.237 5.633 ( 0.000 3.732 0.000) 3.732 5.635 ( 0.000 -5.538 0.000) 5.538 5.831 ( 0.000 -0.870 0.000) 0.870 5.872 ( 0.000 4.690 0.000) 4.690 5.925 ( 0.000 -9.157 0.000) 9.157 6.062 ( 0.000 4.294 0.000) 4.294 6.088 ( 0.000 -0.635 0.000) 0.635 6.177 ( 0.000 -4.341 0.000) 4.341 6.207 ( 0.000 3.255 0.000) 3.255 6.375 ( 0.000 2.451 0.000) 2.451 6.381 ( 0.000 -0.557 0.000) 0.557 6.415 ( 0.000 1.410 0.000) 1.410 6.512 ( 0.000 6.072 0.000) 6.072 6.684 ( 0.000 -4.288 0.000) 4.288 6.792 ( 0.000 9.330 0.000) 9.330 6.926 ( 0.000 3.014 0.000) 3.014 6.980 ( 0.000 5.890 0.000) 5.890 7.014 ( 0.000 2.752 0.000) 2.752 7.026 ( 0.000 -7.055 0.000) 7.055 7.103 ( 0.000 5.894 0.000) 5.894 7.431 ( 0.000 -7.580 0.000) 7.580 7.443 ( 0.000 -13.445 0.000) 13.445 7.478 ( 0.000 4.837 0.000) 4.837 7.486 ( 0.000 4.997 0.000) 4.997 7.488 ( 0.000 4.749 0.000) 4.749 7.706 ( 0.000 2.907 0.000) 2.907 7.743 ( 0.000 1.841 0.000) 1.841 7.810 ( 0.000 -1.630 0.000) 1.630 7.837 ( 0.000 5.783 0.000) 5.783 7.924 ( 0.000 -15.222 0.000) 15.222 8.080 ( 0.000 -4.378 0.000) 4.378 8.094 ( 0.000 -0.676 0.000) 0.676 8.321 ( 0.000 7.845 0.000) 7.845 8.323 ( 0.000 -4.675 0.000) 4.675 8.443 ( 0.000 -6.155 0.000) 6.155 8.478 ( 0.000 0.061 0.000) 0.061 8.529 ( 0.000 -15.535 0.000) 15.535 8.562 ( 0.000 -1.549 0.000) 1.549 8.602 ( 0.000 3.445 0.000) 3.445 8.618 ( 0.000 -1.041 0.000) 1.041 8.766 ( 0.000 -0.548 0.000) 0.548 8.790 ( 0.000 0.051 0.000) 0.051 8.864 ( 0.000 1.807 0.000) 1.807 8.888 ( 0.000 8.290 0.000) 8.290 8.998 ( 0.000 -5.250 0.000) 5.250 9.078 ( 0.000 -2.851 0.000) 2.851 9.243 ( 0.000 -1.470 0.000) 1.470 9.300 ( 0.000 -1.392 0.000) 1.392 9.345 ( 0.000 1.364 0.000) 1.364 9.360 ( 0.000 1.174 0.000) 1.174 9.534 ( 0.000 6.153 0.000) 6.153 9.559 ( 0.000 -2.967 0.000) 2.967 9.573 ( 0.000 -12.015 0.000) 12.015 9.707 ( 0.000 -5.798 0.000) 5.798 9.792 ( 0.000 5.775 0.000) 5.775 9.866 ( 0.000 7.732 0.000) 7.732 9.939 ( 0.000 3.035 0.000) 3.035 10.041 ( 0.000 7.219 0.000) 7.219 10.142 ( 0.000 -1.550 0.000) 1.550 10.160 ( 0.000 4.971 0.000) 4.971 10.243 ( 0.000 -1.542 0.000) 1.542 10.300 ( 0.000 -10.624 0.000) 10.624 10.366 ( 0.000 4.382 0.000) 4.382 10.415 ( 0.000 3.049 0.000) 3.049 10.423 ( 0.000 5.523 0.000) 5.523 10.714 ( 0.000 -6.347 0.000) 6.347 10.725 ( 0.000 0.508 0.000) 0.508 10.822 ( 0.000 -3.654 0.000) 3.654 10.864 ( 0.000 -0.521 0.000) 0.521 10.885 ( 0.000 5.006 0.000) 5.006 10.997 ( 0.000 -4.882 0.000) 4.882 11.035 ( 0.000 -7.301 0.000) 7.301 11.131 ( 0.000 9.941 0.000) 9.941 11.145 ( 0.000 1.205 0.000) 1.205 11.247 ( 0.000 4.874 0.000) 4.874 11.431 ( 0.000 2.258 0.000) 2.258 11.439 ( 0.000 -7.158 0.000) 7.158 11.489 ( 0.000 1.717 0.000) 1.717 11.509 ( 0.000 1.421 0.000) 1.421 11.639 ( 0.000 1.746 0.000) 1.746 11.685 ( 0.000 -6.129 0.000) 6.129 11.809 ( 0.000 2.152 0.000) 2.152 11.900 ( 0.000 2.632 0.000) 2.632 11.965 ( 0.000 7.385 0.000) 7.385 12.057 ( 0.000 0.808 0.000) 0.808 12.208 ( 0.000 -11.148 0.000) 11.148 12.355 ( 0.000 4.132 0.000) 4.132 12.359 ( 0.000 0.162 0.000) 0.162 12.363 ( 0.000 -5.816 0.000) 5.816 12.433 ( 0.000 2.096 0.000) 2.096 12.452 ( 0.000 0.211 0.000) 0.211 12.531 ( 0.000 2.042 0.000) 2.042 12.644 ( 0.000 3.844 0.000) 3.844 12.688 ( 0.000 -3.411 0.000) 3.411 12.748 ( 0.000 -1.317 0.000) 1.317 12.760 ( 0.000 1.846 0.000) 1.846 13.014 ( 0.000 -1.506 0.000) 1.506 13.044 ( 0.000 -0.926 0.000) 0.926 13.263 ( 0.000 -8.338 0.000) 8.338 13.524 ( 0.000 0.725 0.000) 0.725 13.609 ( 0.000 -1.227 0.000) 1.227 13.619 ( 0.000 -0.467 0.000) 0.467 13.727 ( 0.000 -3.172 0.000) 3.172 13.778 ( 0.000 7.911 0.000) 7.911 13.973 ( 0.000 10.256 0.000) 10.256 14.064 ( 0.000 12.565 0.000) 12.565 14.104 ( 0.000 2.687 0.000) 2.687 14.254 ( 0.000 7.534 0.000) 7.534 14.565 ( 0.000 -9.989 0.000) 9.989 14.717 ( 0.000 -7.867 0.000) 7.867 14.790 ( 0.000 -10.913 0.000) 10.913 14.825 ( 0.000 4.906 0.000) 4.906 15.033 ( 0.000 -1.354 0.000) 1.354 15.121 ( 0.000 11.287 0.000) 11.287 15.378 ( 0.000 3.164 0.000) 3.164 15.645 ( 0.000 -6.727 0.000) 6.727 15.680 ( 0.000 -4.819 0.000) 4.819 15.704 ( 0.000 3.282 0.000) 3.282 15.976 ( 0.000 5.948 0.000) 5.948 16.112 ( 0.000 -9.636 0.000) 9.636 16.324 ( 0.000 -0.827 0.000) 0.827 16.526 ( 0.000 8.285 0.000) 8.285 16.915 ( 0.000 4.878 0.000) 4.878 17.903 ( 0.000 -4.400 0.000) 4.400 17.938 ( 0.000 3.222 0.000) 3.222 18.160 ( 0.000 -7.330 0.000) 7.330 18.278 ( 0.000 -3.985 0.000) 3.985 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 19.890 22.869 0.000) 30.308 1.096 ( 26.022 24.873 0.000) 35.997 1.751 ( 35.652 43.869 0.000) 56.529 2.263 ( -12.271 3.050 0.000) 12.644 2.417 ( 5.648 -17.410 0.000) 18.303 2.741 ( -1.278 -14.206 0.000) 14.263 2.908 ( -24.410 11.796 0.000) 27.111 3.119 ( -0.761 -14.109 0.000) 14.130 3.254 ( 7.574 4.499 0.000) 8.810 3.406 ( -0.218 17.650 0.000) 17.651 3.600 ( -10.814 -9.267 0.000) 14.242 3.650 ( 5.508 -4.779 0.000) 7.292 3.903 ( -8.751 3.285 0.000) 9.347 4.002 ( 5.446 -1.175 0.000) 5.571 4.053 ( -6.939 8.596 0.000) 11.047 4.160 ( 9.400 4.953 0.000) 10.626 4.197 ( -0.123 9.524 0.000) 9.525 4.283 ( -3.700 0.473 0.000) 3.730 4.427 ( 1.488 4.388 0.000) 4.634 4.551 ( -2.557 -11.396 0.000) 11.680 4.595 ( -5.902 -6.272 0.000) 8.612 4.839 ( -0.912 -1.902 0.000) 2.110 4.978 ( -2.026 4.445 0.000) 4.885 5.167 ( 3.125 -8.057 0.000) 8.642 5.190 ( -1.751 -4.767 0.000) 5.079 5.241 ( 2.678 -1.012 0.000) 2.863 5.275 ( -0.045 -2.775 0.000) 2.776 5.526 ( -3.923 -1.165 0.000) 4.093 5.538 ( 1.133 -1.941 0.000) 2.248 5.608 ( -4.668 4.190 0.000) 6.273 5.686 ( 2.984 -7.691 0.000) 8.250 5.915 ( -2.820 -0.246 0.000) 2.831 5.957 ( 6.320 0.392 0.000) 6.332 5.984 ( 3.948 -8.627 0.000) 9.488 6.041 ( 5.643 -0.275 0.000) 5.649 6.169 ( 1.101 -1.489 0.000) 1.852 6.199 ( 2.563 -5.528 0.000) 6.094 6.234 ( 3.514 3.191 0.000) 4.746 6.346 ( 1.546 0.173 0.000) 1.556 6.375 ( -0.862 2.280 0.000) 2.438 6.483 ( 3.472 1.584 0.000) 3.816 6.525 ( 1.532 5.416 0.000) 5.628 6.706 ( 1.926 -3.338 0.000) 3.853 6.763 ( -3.855 5.547 0.000) 6.755 6.897 ( -2.767 2.485 0.000) 3.719 6.956 ( -1.820 7.429 0.000) 7.649 6.984 ( -0.258 -0.901 0.000) 0.937 7.094 ( -1.826 -6.600 0.000) 6.848 7.126 ( 3.078 5.120 0.000) 5.974 7.333 ( -4.310 3.028 0.000) 5.267 7.385 ( -7.296 4.155 0.000) 8.396 7.478 ( 3.484 -12.016 0.000) 12.511 7.546 ( 8.883 -4.858 0.000) 10.125 7.631 ( 0.152 6.396 0.000) 6.398 7.713 ( 0.266 0.557 0.000) 0.617 7.721 ( 0.254 0.532 0.000) 0.590 7.862 ( 3.354 -2.750 0.000) 4.337 7.871 ( -2.640 -9.142 0.000) 9.515 7.896 ( 3.839 4.387 0.000) 5.830 8.039 ( -2.155 0.190 0.000) 2.163 8.103 ( 1.080 2.328 0.000) 2.566 8.252 ( -3.514 -1.546 0.000) 3.839 8.265 ( -6.241 2.262 0.000) 6.639 8.415 ( -7.104 0.182 0.000) 7.107 8.439 ( -3.359 -14.344 0.000) 14.733 8.498 ( -1.731 -6.128 0.000) 6.368 8.585 ( -1.785 3.302 0.000) 3.754 8.635 ( 9.411 -8.099 0.000) 12.416 8.665 ( -8.428 4.357 0.000) 9.488 8.751 ( 8.591 -1.568 0.000) 8.733 8.759 ( -2.025 -0.192 0.000) 2.034 8.843 ( 1.038 1.557 0.000) 1.872 8.914 ( 2.698 2.361 0.000) 3.585 8.996 ( -0.346 -5.443 0.000) 5.455 9.084 ( -0.613 0.875 0.000) 1.068 9.245 ( -4.120 -0.443 0.000) 4.144 9.263 ( -4.330 -3.188 0.000) 5.377 9.328 ( 6.704 1.216 0.000) 6.814 9.435 ( 4.036 0.170 0.000) 4.039 9.537 ( -1.171 -1.441 0.000) 1.857 9.568 ( 3.977 4.631 0.000) 6.104 9.621 ( 3.314 -7.950 0.000) 8.613 9.697 ( -7.819 3.153 0.000) 8.430 9.739 ( -0.315 -3.880 0.000) 3.893 9.836 ( -3.354 5.589 0.000) 6.518 9.971 ( 2.725 2.427 0.000) 3.649 10.030 ( -7.133 -2.034 0.000) 7.418 10.060 ( 1.572 7.539 0.000) 7.702 10.123 ( -1.971 6.594 0.000) 6.883 10.184 ( -3.117 0.011 0.000) 3.117 10.293 ( 0.748 -6.996 0.000) 7.036 10.445 ( 5.929 3.105 0.000) 6.693 10.482 ( 4.388 2.536 0.000) 5.068 10.542 ( 5.902 -1.963 0.000) 6.219 10.590 ( -2.791 -0.198 0.000) 2.798 10.761 ( -0.072 -0.903 0.000) 0.906 10.790 ( -4.768 2.010 0.000) 5.174 10.911 ( -0.171 2.474 0.000) 2.480 10.933 ( 4.006 -5.255 0.000) 6.608 10.940 ( -3.291 -5.291 0.000) 6.231 11.107 ( 3.761 0.030 0.000) 3.761 11.108 ( 0.116 1.104 0.000) 1.110 11.146 ( 2.623 2.723 0.000) 3.781 11.208 ( -3.611 3.551 0.000) 5.065 11.381 ( -4.045 0.031 0.000) 4.045 11.416 ( -0.917 0.457 0.000) 1.025 11.487 ( -1.701 6.997 0.000) 7.200 11.543 ( -0.636 3.966 0.000) 4.017 11.592 ( -0.040 -5.953 0.000) 5.953 11.729 ( -3.475 3.387 0.000) 4.853 11.768 ( 4.378 -2.929 0.000) 5.267 11.898 ( 3.065 -2.903 0.000) 4.222 11.930 ( 2.643 2.914 0.000) 3.934 12.088 ( -6.108 -1.474 0.000) 6.284 12.249 ( 5.469 6.081 0.000) 8.178 12.335 ( -0.715 2.025 0.000) 2.148 12.380 ( -2.600 -0.187 0.000) 2.607 12.405 ( 1.946 -6.269 0.000) 6.564 12.420 ( 1.225 -1.947 0.000) 2.301 12.498 ( 6.345 1.882 0.000) 6.618 12.574 ( -0.288 5.602 0.000) 5.609 12.622 ( -1.731 3.709 0.000) 4.094 12.696 ( -0.826 -1.063 0.000) 1.346 12.775 ( 2.110 -1.252 0.000) 2.454 12.804 ( 3.116 1.870 0.000) 3.634 13.002 ( -1.536 -0.978 0.000) 1.821 13.074 ( 2.876 -1.765 0.000) 3.374 13.226 ( 0.158 -10.447 0.000) 10.448 13.527 ( -2.508 -0.150 0.000) 2.512 13.578 ( -0.060 0.015 0.000) 0.062 13.600 ( -5.719 1.156 0.000) 5.835 13.646 ( 1.188 -0.290 0.000) 1.223 13.781 ( -0.536 6.725 0.000) 6.747 13.847 ( -12.481 10.233 0.000) 16.139 13.934 ( -3.178 3.930 0.000) 5.054 14.095 ( -1.350 2.275 0.000) 2.646 14.332 ( 6.660 7.873 0.000) 10.312 14.499 ( -3.649 -7.780 0.000) 8.593 14.730 ( -1.100 -3.602 0.000) 3.766 14.845 ( 2.502 -10.395 0.000) 10.692 14.903 ( 5.086 -0.493 0.000) 5.110 15.087 ( -2.628 10.181 0.000) 10.515 15.102 ( 2.855 3.981 0.000) 4.899 15.352 ( -2.562 3.660 0.000) 4.468 15.453 ( -1.442 -4.094 0.000) 4.340 15.640 ( -5.034 3.775 0.000) 6.292 15.915 ( 9.244 -10.280 0.000) 13.825 16.042 ( 5.984 8.179 0.000) 10.134 16.124 ( 0.673 -10.749 0.000) 10.771 16.379 ( 5.501 2.096 0.000) 5.887 16.490 ( -3.455 8.055 0.000) 8.765 16.881 ( -3.406 4.898 0.000) 5.966 17.858 ( -3.292 -2.935 0.000) 4.410 17.890 ( -3.211 3.345 0.000) 4.636 18.218 ( 4.730 -8.495 0.000) 9.723 18.434 ( 5.035 -16.028 0.000) 16.800 ======================= Grid point 7 (6/45) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 23.729 13.623 0.000) 27.361 1.694 ( 29.814 18.832 0.000) 35.264 1.884 ( -21.006 8.800 0.000) 22.775 2.318 ( -28.667 14.757 0.000) 32.242 2.579 ( 7.046 -16.280 0.000) 17.739 2.583 ( 29.178 10.983 0.000) 31.176 2.771 ( 10.502 -3.228 0.000) 10.987 3.118 ( 4.013 -16.536 0.000) 17.017 3.314 ( -12.969 -12.463 0.000) 17.987 3.392 ( 3.696 8.679 0.000) 9.433 3.422 ( -1.082 13.828 0.000) 13.870 3.460 ( -30.936 10.995 0.000) 32.832 3.822 ( 10.902 0.454 0.000) 10.911 3.970 ( -1.133 10.372 0.000) 10.433 4.057 ( -1.961 12.151 0.000) 12.309 4.109 ( -9.516 2.007 0.000) 9.725 4.241 ( 6.397 -5.911 0.000) 8.710 4.332 ( 2.509 -0.690 0.000) 2.603 4.405 ( -1.163 -3.077 0.000) 3.289 4.447 ( -6.945 -6.339 0.000) 9.403 4.620 ( 7.038 5.731 0.000) 9.076 4.769 ( -6.091 4.548 0.000) 7.602 5.004 ( 5.022 2.153 0.000) 5.464 5.124 ( -4.944 -1.081 0.000) 5.061 5.235 ( 2.527 -6.280 0.000) 6.769 5.275 ( -1.303 -5.867 0.000) 6.010 5.341 ( 6.767 1.461 0.000) 6.923 5.484 ( -5.995 3.142 0.000) 6.769 5.546 ( 2.620 -9.706 0.000) 10.053 5.563 ( 0.880 -6.533 0.000) 6.592 5.743 ( 2.992 -7.640 0.000) 8.204 5.815 ( -3.857 -0.404 0.000) 3.878 5.992 ( -3.170 -7.084 0.000) 7.761 5.995 ( -2.081 -7.870 0.000) 8.140 6.131 ( 5.615 -3.233 0.000) 6.480 6.227 ( -1.567 -2.331 0.000) 2.809 6.246 ( 4.311 -1.546 0.000) 4.580 6.306 ( -2.841 -0.945 0.000) 2.994 6.427 ( 9.405 -3.276 0.000) 9.959 6.445 ( 5.421 1.116 0.000) 5.535 6.538 ( 1.685 2.944 0.000) 3.392 6.556 ( 0.314 5.097 0.000) 5.106 6.677 ( -2.345 6.644 0.000) 7.046 6.728 ( -2.302 3.997 0.000) 4.613 6.841 ( 0.449 -1.673 0.000) 1.732 6.940 ( -5.023 -3.315 0.000) 6.018 6.970 ( 0.757 -1.746 0.000) 1.903 7.051 ( 2.141 -1.997 0.000) 2.928 7.188 ( -1.502 2.865 0.000) 3.235 7.245 ( -4.532 4.203 0.000) 6.181 7.295 ( 5.003 11.254 0.000) 12.316 7.481 ( -9.957 9.510 0.000) 13.769 7.628 ( 11.600 -8.928 0.000) 14.638 7.689 ( 0.672 1.294 0.000) 1.458 7.707 ( -1.192 1.117 0.000) 1.633 7.779 ( 8.193 -1.061 0.000) 8.261 7.878 ( -3.051 -7.314 0.000) 7.925 7.903 ( -1.883 -0.842 0.000) 2.062 7.935 ( 1.958 1.245 0.000) 2.320 7.980 ( -4.771 -7.369 0.000) 8.779 8.069 ( -5.727 5.566 0.000) 7.986 8.116 ( -4.619 -3.927 0.000) 6.063 8.193 ( 2.127 -0.811 0.000) 2.276 8.313 ( -6.925 -9.481 0.000) 11.741 8.353 ( 2.363 2.004 0.000) 3.098 8.434 ( -4.510 1.020 0.000) 4.624 8.555 ( -0.977 3.588 0.000) 3.719 8.555 ( -1.604 4.919 0.000) 5.174 8.759 ( 2.201 -8.781 0.000) 9.052 8.819 ( -2.103 -9.404 0.000) 9.636 8.865 ( 11.310 -8.564 0.000) 14.187 8.894 ( 3.849 1.691 0.000) 4.205 8.977 ( 2.082 1.541 0.000) 2.590 8.983 ( -2.978 0.724 0.000) 3.065 9.051 ( -1.975 4.011 0.000) 4.471 9.118 ( -8.718 -4.827 0.000) 9.965 9.259 ( 8.229 0.686 0.000) 8.258 9.477 ( -9.249 3.717 0.000) 9.968 9.478 ( 4.816 -1.241 0.000) 4.974 9.530 ( 5.691 -0.386 0.000) 5.704 9.536 ( -2.906 -2.994 0.000) 4.172 9.667 ( -5.914 -1.728 0.000) 6.162 9.680 ( 2.577 -1.307 0.000) 2.890 9.711 ( 8.872 3.622 0.000) 9.583 9.737 ( -4.078 0.742 0.000) 4.145 9.895 ( -7.234 4.772 0.000) 8.666 10.040 ( 3.559 1.843 0.000) 4.007 10.089 ( 0.920 5.492 0.000) 5.568 10.101 ( -0.499 5.405 0.000) 5.428 10.115 ( -3.479 -0.976 0.000) 3.613 10.365 ( 5.723 -2.921 0.000) 6.425 10.482 ( -4.738 -0.875 0.000) 4.818 10.566 ( 5.233 2.776 0.000) 5.924 10.586 ( 5.654 0.530 0.000) 5.678 10.679 ( 1.086 -1.972 0.000) 2.251 10.679 ( -5.521 2.696 0.000) 6.145 10.774 ( 2.139 -2.267 0.000) 3.117 10.862 ( -4.210 -0.559 0.000) 4.247 10.883 ( -1.921 -3.398 0.000) 3.904 10.885 ( -3.674 -1.976 0.000) 4.172 11.133 ( 0.317 8.671 0.000) 8.677 11.135 ( -0.017 7.530 0.000) 7.530 11.235 ( 6.438 -1.978 0.000) 6.735 11.252 ( 4.194 -2.900 0.000) 5.099 11.313 ( -1.994 3.553 0.000) 4.074 11.376 ( -4.750 0.985 0.000) 4.851 11.433 ( -0.466 2.065 0.000) 2.117 11.473 ( -3.546 3.066 0.000) 4.688 11.674 ( 6.754 -5.462 0.000) 8.686 11.749 ( 1.537 -4.738 0.000) 4.981 11.831 ( 1.343 -3.041 0.000) 3.325 11.893 ( -5.154 -3.760 0.000) 6.380 11.998 ( 3.311 4.915 0.000) 5.926 12.026 ( 0.551 4.393 0.000) 4.427 12.273 ( -1.291 2.536 0.000) 2.846 12.277 ( -2.585 1.797 0.000) 3.148 12.390 ( 2.787 3.483 0.000) 4.461 12.431 ( -0.156 -1.541 0.000) 1.549 12.464 ( 2.204 -4.614 0.000) 5.114 12.515 ( -3.121 5.183 0.000) 6.050 12.591 ( -0.612 4.204 0.000) 4.248 12.614 ( -0.738 0.066 0.000) 0.741 12.690 ( 4.582 2.518 0.000) 5.229 12.783 ( -2.236 0.980 0.000) 2.441 12.880 ( 3.837 0.292 0.000) 3.849 12.953 ( -3.083 -0.634 0.000) 3.148 13.158 ( 4.609 -5.331 0.000) 7.047 13.229 ( -1.400 -10.509 0.000) 10.602 13.457 ( -1.840 1.654 0.000) 2.474 13.486 ( -4.282 1.650 0.000) 4.589 13.586 ( -0.888 -1.307 0.000) 1.580 13.599 ( -4.014 1.316 0.000) 4.224 13.794 ( 2.829 4.850 0.000) 5.614 13.805 ( 7.955 3.918 0.000) 8.868 13.874 ( -3.286 1.623 0.000) 3.665 13.999 ( -8.076 0.615 0.000) 8.099 14.486 ( 2.184 -3.914 0.000) 4.482 14.488 ( 5.391 1.316 0.000) 5.549 14.694 ( 0.316 -0.367 0.000) 0.484 14.804 ( -6.371 -1.506 0.000) 6.546 14.996 ( 3.648 -0.086 0.000) 3.649 15.048 ( -1.323 2.453 0.000) 2.787 15.159 ( 4.131 7.470 0.000) 8.536 15.268 ( -5.298 5.056 0.000) 7.323 15.496 ( 2.391 -1.860 0.000) 3.029 15.544 ( -3.224 3.077 0.000) 4.457 16.051 ( 4.702 -11.662 0.000) 12.575 16.118 ( -1.579 -12.708 0.000) 12.806 16.214 ( 8.729 5.405 0.000) 10.267 16.380 ( -6.816 7.368 0.000) 10.038 16.555 ( 10.455 5.206 0.000) 11.679 16.762 ( -8.135 4.880 0.000) 9.486 17.806 ( -0.999 -0.195 0.000) 1.017 17.825 ( -2.514 2.048 0.000) 3.243 18.332 ( 5.629 -10.692 0.000) 12.083 18.434 ( -3.483 -13.625 0.000) 14.063 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 29.456 0.000) 29.456 1.469 ( 0.000 33.032 0.000) 33.032 1.904 ( 0.000 -24.617 0.000) 24.617 2.088 ( 0.000 -24.072 0.000) 24.072 2.498 ( 0.000 42.057 0.000) 42.057 2.763 ( 0.000 -2.550 0.000) 2.550 2.897 ( 0.000 8.127 0.000) 8.127 3.226 ( 0.000 0.323 0.000) 0.323 3.411 ( 0.000 -4.898 0.000) 4.898 3.459 ( 0.000 9.318 0.000) 9.318 3.586 ( 0.000 -4.362 0.000) 4.362 3.759 ( 0.000 -36.097 0.000) 36.097 3.779 ( 0.000 12.539 0.000) 12.539 3.950 ( 0.000 -2.623 0.000) 2.623 4.106 ( 0.000 1.482 0.000) 1.482 4.226 ( 0.000 -5.246 0.000) 5.246 4.258 ( 0.000 12.995 0.000) 12.995 4.280 ( 0.000 7.080 0.000) 7.080 4.313 ( 0.000 0.402 0.000) 0.402 4.602 ( 0.000 2.890 0.000) 2.890 4.606 ( 0.000 -17.089 0.000) 17.089 4.710 ( 0.000 17.915 0.000) 17.915 4.838 ( 0.000 -15.393 0.000) 15.393 5.040 ( 0.000 -12.450 0.000) 12.450 5.111 ( 0.000 3.873 0.000) 3.873 5.173 ( 0.000 -2.199 0.000) 2.199 5.480 ( 0.000 5.261 0.000) 5.261 5.534 ( 0.000 0.717 0.000) 0.717 5.561 ( 0.000 -1.967 0.000) 1.967 5.568 ( 0.000 -2.910 0.000) 2.910 5.708 ( 0.000 2.635 0.000) 2.635 5.770 ( 0.000 -3.705 0.000) 3.705 5.883 ( 0.000 4.755 0.000) 4.755 5.970 ( 0.000 5.716 0.000) 5.716 6.044 ( 0.000 -8.251 0.000) 8.251 6.067 ( 0.000 -2.334 0.000) 2.334 6.214 ( 0.000 6.513 0.000) 6.513 6.297 ( 0.000 4.986 0.000) 4.986 6.325 ( 0.000 -4.873 0.000) 4.873 6.385 ( 0.000 -2.245 0.000) 2.245 6.502 ( 0.000 6.719 0.000) 6.719 6.603 ( 0.000 -2.908 0.000) 2.908 6.639 ( 0.000 6.047 0.000) 6.047 6.791 ( 0.000 -9.463 0.000) 9.463 6.949 ( 0.000 7.176 0.000) 7.176 7.043 ( 0.000 2.109 0.000) 2.109 7.054 ( 0.000 1.303 0.000) 1.303 7.059 ( 0.000 1.089 0.000) 1.089 7.174 ( 0.000 0.026 0.000) 0.026 7.206 ( 0.000 -7.690 0.000) 7.690 7.353 ( 0.000 1.839 0.000) 1.839 7.559 ( 0.000 -16.633 0.000) 16.633 7.622 ( 0.000 7.472 0.000) 7.472 7.651 ( 0.000 7.773 0.000) 7.773 7.682 ( 0.000 8.430 0.000) 8.430 7.751 ( 0.000 -3.065 0.000) 3.065 7.775 ( 0.000 5.978 0.000) 5.978 7.837 ( 0.000 9.916 0.000) 9.916 7.966 ( 0.000 6.307 0.000) 6.307 8.014 ( 0.000 -0.638 0.000) 0.638 8.046 ( 0.000 -5.910 0.000) 5.910 8.126 ( 0.000 -10.681 0.000) 10.681 8.131 ( 0.000 -10.670 0.000) 10.670 8.135 ( 0.000 -19.986 0.000) 19.986 8.488 ( 0.000 1.295 0.000) 1.295 8.529 ( 0.000 -1.895 0.000) 1.895 8.630 ( 0.000 1.547 0.000) 1.547 8.665 ( 0.000 0.512 0.000) 0.512 8.691 ( 0.000 13.394 0.000) 13.394 8.763 ( 0.000 0.421 0.000) 0.421 8.777 ( 0.000 -0.972 0.000) 0.972 8.864 ( 0.000 -3.044 0.000) 3.044 8.932 ( 0.000 1.240 0.000) 1.240 9.028 ( 0.000 -3.502 0.000) 3.502 9.056 ( 0.000 8.586 0.000) 8.586 9.165 ( 0.000 -0.966 0.000) 0.966 9.241 ( 0.000 -6.635 0.000) 6.635 9.298 ( 0.000 -11.436 0.000) 11.436 9.368 ( 0.000 0.494 0.000) 0.494 9.370 ( 0.000 0.090 0.000) 0.090 9.495 ( 0.000 -0.310 0.000) 0.310 9.573 ( 0.000 -6.201 0.000) 6.201 9.765 ( 0.000 13.229 0.000) 13.229 9.941 ( 0.000 7.395 0.000) 7.395 9.996 ( 0.000 -4.723 0.000) 4.723 10.033 ( 0.000 8.456 0.000) 8.456 10.070 ( 0.000 -4.962 0.000) 4.962 10.130 ( 0.000 -0.921 0.000) 0.921 10.153 ( 0.000 1.821 0.000) 1.821 10.189 ( 0.000 -4.940 0.000) 4.940 10.308 ( 0.000 7.353 0.000) 7.353 10.412 ( 0.000 -1.642 0.000) 1.642 10.496 ( 0.000 4.622 0.000) 4.622 10.583 ( 0.000 9.246 0.000) 9.246 10.592 ( 0.000 -4.368 0.000) 4.368 10.723 ( 0.000 -0.803 0.000) 0.803 10.733 ( 0.000 -3.204 0.000) 3.204 10.778 ( 0.000 -8.083 0.000) 8.083 10.864 ( 0.000 -3.882 0.000) 3.882 10.865 ( 0.000 -3.829 0.000) 3.829 11.080 ( 0.000 9.560 0.000) 9.560 11.170 ( 0.000 1.428 0.000) 1.428 11.225 ( 0.000 -4.112 0.000) 4.112 11.263 ( 0.000 -3.862 0.000) 3.862 11.434 ( 0.000 -0.904 0.000) 0.904 11.450 ( 0.000 -0.377 0.000) 0.377 11.476 ( 0.000 6.424 0.000) 6.424 11.538 ( 0.000 0.505 0.000) 0.505 11.669 ( 0.000 1.772 0.000) 1.772 11.677 ( 0.000 1.197 0.000) 1.197 11.819 ( 0.000 1.341 0.000) 1.341 11.938 ( 0.000 -9.593 0.000) 9.593 12.005 ( 0.000 7.929 0.000) 7.929 12.103 ( 0.000 3.488 0.000) 3.488 12.118 ( 0.000 0.738 0.000) 0.738 12.200 ( 0.000 -9.393 0.000) 9.393 12.411 ( 0.000 5.544 0.000) 5.544 12.424 ( 0.000 2.271 0.000) 2.271 12.451 ( 0.000 -0.452 0.000) 0.452 12.488 ( 0.000 2.943 0.000) 2.943 12.525 ( 0.000 -2.460 0.000) 2.460 12.576 ( 0.000 -6.545 0.000) 6.545 12.688 ( 0.000 0.987 0.000) 0.987 12.715 ( 0.000 -1.635 0.000) 1.635 12.868 ( 0.000 6.897 0.000) 6.897 12.990 ( 0.000 -4.300 0.000) 4.300 13.019 ( 0.000 2.332 0.000) 2.332 13.108 ( 0.000 -6.007 0.000) 6.007 13.555 ( 0.000 2.009 0.000) 2.009 13.596 ( 0.000 -1.689 0.000) 1.689 13.611 ( 0.000 1.329 0.000) 1.329 13.658 ( 0.000 -3.000 0.000) 3.000 13.986 ( 0.000 10.957 0.000) 10.957 14.154 ( 0.000 -1.430 0.000) 1.430 14.168 ( 0.000 7.980 0.000) 7.980 14.256 ( 0.000 2.411 0.000) 2.411 14.397 ( 0.000 -2.145 0.000) 2.145 14.439 ( 0.000 8.315 0.000) 8.315 14.535 ( 0.000 -11.639 0.000) 11.639 14.564 ( 0.000 -5.402 0.000) 5.402 14.932 ( 0.000 4.013 0.000) 4.013 14.985 ( 0.000 -2.325 0.000) 2.325 15.352 ( 0.000 9.697 0.000) 9.697 15.459 ( 0.000 1.224 0.000) 1.224 15.516 ( 0.000 -3.386 0.000) 3.386 15.553 ( 0.000 -5.808 0.000) 5.808 15.735 ( 0.000 2.477 0.000) 2.477 15.888 ( 0.000 -10.556 0.000) 10.556 16.130 ( 0.000 7.739 0.000) 7.739 16.267 ( 0.000 -4.811 0.000) 4.811 16.760 ( 0.000 12.303 0.000) 12.303 16.948 ( 0.000 -3.722 0.000) 3.722 17.850 ( 0.000 1.346 0.000) 1.346 17.974 ( 0.000 -9.051 0.000) 9.051 18.035 ( 0.000 5.844 0.000) 5.844 18.167 ( 0.000 -6.270 0.000) 6.270 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 11.344 26.182 0.000) 28.534 1.651 ( 16.420 27.285 0.000) 31.844 1.985 ( 7.393 -23.269 0.000) 24.415 2.172 ( 7.419 -18.700 0.000) 20.118 2.543 ( -14.292 2.990 0.000) 14.602 2.630 ( 5.986 15.012 0.000) 16.161 2.935 ( 6.139 18.768 0.000) 19.747 3.182 ( -21.578 12.279 0.000) 24.827 3.355 ( 10.309 1.550 0.000) 10.425 3.403 ( -16.492 -9.414 0.000) 18.990 3.560 ( 12.034 -2.976 0.000) 12.397 3.758 ( -1.159 14.375 0.000) 14.422 3.846 ( 7.172 -26.351 0.000) 27.310 3.954 ( -2.044 -2.543 0.000) 3.262 4.158 ( 4.613 -2.980 0.000) 5.492 4.218 ( -5.769 5.662 0.000) 8.084 4.243 ( 1.784 -5.335 0.000) 5.625 4.269 ( -0.810 6.910 0.000) 6.958 4.327 ( 0.268 2.987 0.000) 2.999 4.513 ( -5.329 -2.525 0.000) 5.897 4.707 ( -0.333 16.600 0.000) 16.603 4.723 ( 7.485 -6.046 0.000) 9.622 4.863 ( 0.712 -12.448 0.000) 12.469 5.024 ( -1.469 -12.085 0.000) 12.174 5.120 ( 1.202 4.548 0.000) 4.704 5.203 ( 2.658 -2.972 0.000) 3.987 5.320 ( -7.811 5.792 0.000) 9.724 5.453 ( -7.294 -5.762 0.000) 9.295 5.533 ( 0.349 1.284 0.000) 1.330 5.581 ( 1.417 -3.282 0.000) 3.575 5.714 ( -2.723 5.922 0.000) 6.518 5.838 ( -0.184 -5.459 0.000) 5.462 5.901 ( 1.329 2.457 0.000) 2.793 6.028 ( 1.454 2.637 0.000) 3.012 6.045 ( 0.745 -8.669 0.000) 8.701 6.050 ( 3.647 0.213 0.000) 3.653 6.244 ( -3.319 8.592 0.000) 9.211 6.308 ( 0.597 3.496 0.000) 3.547 6.369 ( 2.469 0.256 0.000) 2.482 6.377 ( -1.434 -2.376 0.000) 2.776 6.464 ( 4.161 -0.602 0.000) 4.205 6.596 ( 0.844 -7.806 0.000) 7.851 6.656 ( 2.210 6.310 0.000) 6.686 6.766 ( -1.154 -3.768 0.000) 3.941 6.960 ( -0.961 3.502 0.000) 3.631 6.997 ( -2.958 2.134 0.000) 3.647 7.022 ( -3.378 1.432 0.000) 3.669 7.057 ( -2.110 -0.198 0.000) 2.119 7.170 ( 0.322 -0.408 0.000) 0.520 7.241 ( 4.351 -8.690 0.000) 9.719 7.442 ( 5.621 4.731 0.000) 7.347 7.555 ( -4.345 9.578 0.000) 10.518 7.587 ( 0.316 4.924 0.000) 4.934 7.613 ( 3.407 -5.941 0.000) 6.849 7.718 ( -1.292 -5.060 0.000) 5.222 7.721 ( 0.247 -1.273 0.000) 1.297 7.768 ( 0.647 7.487 0.000) 7.515 7.888 ( 2.062 8.095 0.000) 8.354 7.976 ( -4.943 -3.777 0.000) 6.221 7.996 ( 0.653 3.036 0.000) 3.106 8.094 ( 3.495 -1.989 0.000) 4.021 8.095 ( -2.230 -14.142 0.000) 14.317 8.155 ( 1.177 -10.931 0.000) 10.994 8.174 ( -0.242 -6.020 0.000) 6.025 8.431 ( -4.026 1.083 0.000) 4.169 8.478 ( 3.097 -4.509 0.000) 5.470 8.610 ( -6.089 10.276 0.000) 11.945 8.632 ( -1.195 1.434 0.000) 1.867 8.693 ( -0.018 -4.081 0.000) 4.081 8.701 ( -5.903 -0.336 0.000) 5.912 8.783 ( -0.852 2.589 0.000) 2.726 8.854 ( 0.626 -1.888 0.000) 1.989 8.962 ( 3.760 3.318 0.000) 5.014 8.992 ( -3.425 6.146 0.000) 7.036 9.070 ( 2.365 -4.003 0.000) 4.649 9.157 ( -6.619 -7.713 0.000) 10.163 9.221 ( 2.791 2.174 0.000) 3.537 9.338 ( 2.134 -6.575 0.000) 6.912 9.381 ( 3.595 1.362 0.000) 3.844 9.439 ( 6.649 -4.838 0.000) 8.223 9.512 ( 1.029 1.036 0.000) 1.460 9.600 ( 0.378 -6.605 0.000) 6.616 9.809 ( 4.112 12.993 0.000) 13.628 9.818 ( -9.642 6.030 0.000) 11.372 9.901 ( -9.736 -0.926 0.000) 9.779 10.027 ( 2.755 -4.082 0.000) 4.925 10.082 ( -0.157 5.821 0.000) 5.823 10.139 ( 1.086 2.148 0.000) 2.407 10.184 ( -0.889 -2.360 0.000) 2.522 10.199 ( 3.915 -0.670 0.000) 3.972 10.282 ( -2.056 7.875 0.000) 8.139 10.433 ( 1.440 -5.840 0.000) 6.015 10.548 ( 3.486 3.392 0.000) 4.864 10.592 ( 1.823 -0.031 0.000) 1.823 10.605 ( 1.921 8.413 0.000) 8.630 10.737 ( 0.721 0.309 0.000) 0.785 10.781 ( -0.111 -5.898 0.000) 5.899 10.808 ( 3.310 -5.818 0.000) 6.694 10.815 ( -3.224 -2.058 0.000) 3.825 10.859 ( -1.723 -5.518 0.000) 5.781 11.124 ( 4.524 7.345 0.000) 8.627 11.137 ( -0.627 1.680 0.000) 1.793 11.188 ( -1.952 -3.257 0.000) 3.797 11.278 ( 1.659 -1.735 0.000) 2.400 11.389 ( -2.982 -0.060 0.000) 2.983 11.453 ( -1.340 -4.639 0.000) 4.829 11.466 ( -1.307 7.579 0.000) 7.691 11.591 ( 3.682 -2.048 0.000) 4.213 11.636 ( -0.637 6.306 0.000) 6.338 11.728 ( 2.308 -2.437 0.000) 3.356 11.773 ( -9.702 1.482 0.000) 9.814 11.834 ( 0.054 -3.321 0.000) 3.321 12.040 ( 3.355 7.843 0.000) 8.531 12.098 ( 0.719 4.257 0.000) 4.318 12.226 ( 2.642 -8.760 0.000) 9.150 12.235 ( 4.827 -7.732 0.000) 9.115 12.413 ( -2.411 1.764 0.000) 2.988 12.419 ( 0.384 7.602 0.000) 7.612 12.428 ( -0.716 0.437 0.000) 0.839 12.535 ( 2.475 -1.187 0.000) 2.745 12.600 ( 4.559 0.526 0.000) 4.590 12.655 ( 7.005 -2.995 0.000) 7.618 12.685 ( -0.036 2.305 0.000) 2.306 12.734 ( 1.752 -2.372 0.000) 2.949 12.893 ( 1.883 5.828 0.000) 6.125 13.000 ( -1.854 1.377 0.000) 2.310 13.007 ( 1.363 -4.555 0.000) 4.754 13.066 ( -2.928 -5.106 0.000) 5.886 13.542 ( -1.524 1.461 0.000) 2.111 13.571 ( -1.516 -0.982 0.000) 1.806 13.610 ( -2.095 0.455 0.000) 2.143 13.627 ( -1.479 -1.079 0.000) 1.831 13.953 ( -2.588 9.015 0.000) 9.379 14.013 ( -9.400 3.782 0.000) 10.132 14.019 ( -13.067 3.653 0.000) 13.569 14.109 ( -4.411 -3.729 0.000) 5.776 14.410 ( 2.097 2.429 0.000) 3.209 14.488 ( 2.152 5.805 0.000) 6.191 14.588 ( 3.256 -12.148 0.000) 12.577 14.596 ( 0.338 -5.942 0.000) 5.952 15.007 ( 5.771 7.595 0.000) 9.538 15.157 ( 12.023 -3.405 0.000) 12.496 15.316 ( -3.182 10.393 0.000) 10.869 15.414 ( -3.287 5.935 0.000) 6.784 15.450 ( -0.908 0.625 0.000) 1.103 15.655 ( 4.616 -13.578 0.000) 14.342 15.677 ( -5.010 4.004 0.000) 6.413 15.874 ( -1.442 -12.153 0.000) 12.238 16.225 ( 7.698 8.403 0.000) 11.396 16.361 ( 8.193 -3.986 0.000) 9.111 16.719 ( -3.976 12.077 0.000) 12.715 16.907 ( -3.989 -4.104 0.000) 5.723 17.845 ( -0.150 3.358 0.000) 3.361 17.996 ( -3.262 6.708 0.000) 7.459 18.004 ( 2.561 -10.521 0.000) 10.828 18.170 ( -0.332 -9.997 0.000) 10.002 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 16.832 19.795 0.000) 25.984 2.058 ( 8.550 14.697 0.000) 17.003 2.188 ( 11.100 -19.548 0.000) 22.480 2.191 ( 0.659 19.918 0.000) 19.929 2.373 ( -2.278 -14.634 0.000) 14.810 2.654 ( 6.824 -22.181 0.000) 23.207 2.667 ( -26.119 15.962 0.000) 30.610 2.993 ( -20.424 -15.543 0.000) 25.666 3.310 ( 23.869 30.833 0.000) 38.993 3.581 ( 9.706 5.466 0.000) 11.139 3.701 ( -6.307 12.470 0.000) 13.975 3.785 ( -14.029 10.579 0.000) 17.571 3.827 ( 12.253 0.427 0.000) 12.260 4.026 ( 9.612 -13.646 0.000) 16.691 4.055 ( -9.240 1.916 0.000) 9.437 4.214 ( -6.450 -7.828 0.000) 10.143 4.257 ( 3.527 0.518 0.000) 3.565 4.291 ( -1.206 10.175 0.000) 10.246 4.303 ( 3.397 -5.357 0.000) 6.343 4.390 ( -5.407 0.053 0.000) 5.408 4.713 ( 2.017 9.030 0.000) 9.253 4.791 ( -3.559 -1.772 0.000) 3.976 4.911 ( 5.550 -12.723 0.000) 13.881 4.989 ( -1.967 -12.738 0.000) 12.889 5.166 ( 2.752 3.761 0.000) 4.660 5.219 ( -2.674 2.970 0.000) 3.996 5.269 ( 3.200 -5.388 0.000) 6.267 5.337 ( -3.845 -6.774 0.000) 7.789 5.551 ( 1.569 3.298 0.000) 3.652 5.619 ( -4.811 5.615 0.000) 7.394 5.627 ( 3.537 -4.319 0.000) 5.583 5.739 ( -6.568 -5.656 0.000) 8.668 5.923 ( 1.605 3.887 0.000) 4.205 6.009 ( -6.093 8.052 0.000) 10.098 6.099 ( 3.381 -0.402 0.000) 3.405 6.104 ( 3.688 -9.451 0.000) 10.145 6.211 ( 2.708 -0.033 0.000) 2.708 6.276 ( -3.642 0.140 0.000) 3.644 6.331 ( -1.695 -4.941 0.000) 5.223 6.360 ( -4.007 -10.670 0.000) 11.398 6.611 ( 8.710 5.357 0.000) 10.226 6.715 ( 1.286 8.989 0.000) 9.080 6.731 ( 9.109 -4.359 0.000) 10.098 6.813 ( 4.063 4.099 0.000) 5.772 6.864 ( -2.698 1.799 0.000) 3.243 6.913 ( -5.968 3.214 0.000) 6.778 6.929 ( -5.506 -7.316 0.000) 9.157 6.974 ( -5.403 -1.097 0.000) 5.514 7.260 ( 7.902 5.020 0.000) 9.362 7.417 ( 12.280 -9.624 0.000) 15.602 7.422 ( -6.017 11.893 0.000) 13.329 7.536 ( 2.304 10.513 0.000) 10.762 7.614 ( -3.386 4.422 0.000) 5.569 7.669 ( -4.986 -8.259 0.000) 9.647 7.727 ( 1.811 -5.520 0.000) 5.809 7.746 ( 7.095 1.134 0.000) 7.185 7.773 ( -1.975 -2.753 0.000) 3.388 7.839 ( -0.151 -5.235 0.000) 5.238 7.891 ( -4.157 4.410 0.000) 6.061 7.952 ( -3.418 0.066 0.000) 3.419 8.053 ( -2.298 -2.129 0.000) 3.133 8.056 ( -6.236 -0.567 0.000) 6.262 8.144 ( 1.431 -5.473 0.000) 5.657 8.164 ( -0.331 -7.622 0.000) 7.630 8.444 ( 3.398 6.701 0.000) 7.513 8.506 ( -3.197 6.279 0.000) 7.046 8.595 ( -2.260 -2.011 0.000) 3.025 8.600 ( 0.609 -8.583 0.000) 8.604 8.617 ( 1.630 2.684 0.000) 3.140 8.705 ( -5.461 5.613 0.000) 7.831 8.707 ( 7.022 -6.364 0.000) 9.477 8.865 ( -3.189 -7.226 0.000) 7.898 8.971 ( 1.033 2.902 0.000) 3.081 9.020 ( -1.041 2.629 0.000) 2.828 9.050 ( -0.808 -3.477 0.000) 3.569 9.079 ( -1.359 -1.970 0.000) 2.393 9.295 ( 7.358 3.988 0.000) 8.370 9.406 ( 4.763 -5.976 0.000) 7.642 9.481 ( -6.163 -0.052 0.000) 6.164 9.514 ( 6.694 1.634 0.000) 6.890 9.525 ( -6.689 -2.445 0.000) 7.121 9.583 ( 6.094 -4.397 0.000) 7.515 9.636 ( -5.991 2.487 0.000) 6.486 9.711 ( -7.203 -2.944 0.000) 7.782 9.928 ( 6.550 11.065 0.000) 12.859 10.043 ( -3.731 7.630 0.000) 8.493 10.098 ( 3.557 -2.965 0.000) 4.631 10.156 ( -1.813 -2.066 0.000) 2.749 10.173 ( 2.141 6.621 0.000) 6.958 10.229 ( -2.942 9.771 0.000) 10.204 10.307 ( 5.994 -3.886 0.000) 7.143 10.416 ( -3.423 -6.480 0.000) 7.328 10.633 ( 4.649 2.970 0.000) 5.517 10.653 ( 2.424 5.858 0.000) 6.340 10.671 ( 3.799 0.205 0.000) 3.805 10.722 ( -1.048 0.137 0.000) 1.057 10.730 ( -4.304 1.763 0.000) 4.651 10.771 ( -1.603 -4.156 0.000) 4.454 10.801 ( -2.842 -5.826 0.000) 6.483 10.805 ( -2.074 -5.116 0.000) 5.520 11.204 ( 3.839 -0.086 0.000) 3.840 11.208 ( 5.795 -0.343 0.000) 5.805 11.254 ( 5.910 3.986 0.000) 7.128 11.290 ( -3.372 4.791 0.000) 5.859 11.363 ( -0.661 -2.122 0.000) 2.222 11.398 ( 1.749 -6.207 0.000) 6.449 11.410 ( -4.166 6.805 0.000) 7.978 11.552 ( -8.659 -3.239 0.000) 9.245 11.654 ( 1.927 4.642 0.000) 5.026 11.673 ( 0.898 3.234 0.000) 3.357 11.760 ( 0.845 -4.243 0.000) 4.326 11.795 ( -2.945 -5.617 0.000) 6.342 12.135 ( 4.578 7.876 0.000) 9.110 12.149 ( 2.945 7.026 0.000) 7.618 12.293 ( 1.537 -4.873 0.000) 5.110 12.296 ( 1.087 -5.457 0.000) 5.565 12.370 ( 0.933 0.453 0.000) 1.038 12.396 ( -1.981 3.922 0.000) 4.394 12.413 ( -0.230 -1.446 0.000) 1.464 12.498 ( -5.168 -4.300 0.000) 6.723 12.694 ( 0.783 4.668 0.000) 4.733 12.706 ( 0.920 4.546 0.000) 4.638 12.741 ( 3.422 1.272 0.000) 3.650 12.770 ( 0.921 -2.430 0.000) 2.599 12.926 ( 1.004 4.169 0.000) 4.288 12.952 ( -2.051 1.341 0.000) 2.450 13.034 ( 0.899 -5.896 0.000) 5.964 13.039 ( 0.154 -6.966 0.000) 6.968 13.505 ( -0.866 2.696 0.000) 2.832 13.531 ( -3.280 2.570 0.000) 4.167 13.556 ( 0.011 -1.909 0.000) 1.909 13.585 ( -2.853 -2.173 0.000) 3.587 13.886 ( 0.956 3.178 0.000) 3.319 13.906 ( -1.411 5.355 0.000) 5.538 13.911 ( -1.119 0.918 0.000) 1.447 13.990 ( -6.154 -2.098 0.000) 6.502 14.471 ( 2.961 3.300 0.000) 4.434 14.513 ( -0.545 1.827 0.000) 1.907 14.597 ( 1.155 -6.113 0.000) 6.221 14.624 ( -0.204 -10.345 0.000) 10.347 15.128 ( 5.312 10.845 0.000) 12.076 15.231 ( -4.587 11.331 0.000) 12.224 15.361 ( 5.335 -9.991 0.000) 11.326 15.416 ( 4.442 15.186 0.000) 15.822 15.419 ( -1.960 -1.365 0.000) 2.388 15.550 ( -6.595 7.019 0.000) 9.631 15.747 ( 4.164 -15.776 0.000) 16.317 15.825 ( -3.144 -14.623 0.000) 14.957 16.410 ( 9.331 10.133 0.000) 13.775 16.569 ( 10.652 -3.990 0.000) 11.375 16.594 ( -7.696 11.334 0.000) 13.700 16.776 ( -8.419 -4.474 0.000) 9.534 17.860 ( 1.814 6.381 0.000) 6.634 17.919 ( -3.578 7.447 0.000) 8.262 18.070 ( 3.484 -12.670 0.000) 13.140 18.138 ( -2.641 -13.111 0.000) 13.374 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 0.000 29.043) 29.043 0.638 ( 0.000 0.000 32.259) 32.259 1.052 ( 0.000 0.000 51.337) 51.337 2.499 ( 0.000 0.000 6.420) 6.420 2.754 ( 0.000 0.000 16.411) 16.411 2.921 ( 0.000 0.000 10.651) 10.651 3.155 ( 0.000 0.000 1.683) 1.683 3.186 ( 0.000 0.000 4.592) 4.592 3.300 ( 0.000 0.000 8.739) 8.739 3.311 ( 0.000 0.000 3.223) 3.223 3.744 ( 0.000 0.000 1.910) 1.910 3.817 ( 0.000 0.000 -2.483) 2.483 3.905 ( 0.000 0.000 4.872) 4.872 3.914 ( 0.000 0.000 3.344) 3.344 4.015 ( 0.000 0.000 8.629) 8.629 4.031 ( 0.000 0.000 -1.592) 1.592 4.093 ( 0.000 0.000 -1.398) 1.398 4.319 ( 0.000 0.000 0.051) 0.051 4.383 ( 0.000 0.000 4.766) 4.766 4.772 ( 0.000 0.000 2.471) 2.471 4.823 ( 0.000 0.000 -5.927) 5.927 4.837 ( 0.000 0.000 -4.750) 4.750 4.972 ( 0.000 0.000 2.451) 2.451 5.097 ( 0.000 0.000 -1.170) 1.170 5.275 ( 0.000 0.000 -0.451) 0.451 5.287 ( 0.000 0.000 3.518) 3.518 5.316 ( 0.000 0.000 6.411) 6.411 5.478 ( 0.000 0.000 -4.483) 4.483 5.577 ( 0.000 0.000 -1.903) 1.903 5.631 ( 0.000 0.000 -3.874) 3.874 5.737 ( 0.000 0.000 4.999) 4.999 5.842 ( 0.000 0.000 1.981) 1.981 5.864 ( 0.000 0.000 5.020) 5.020 6.087 ( 0.000 0.000 -0.740) 0.740 6.091 ( 0.000 0.000 4.397) 4.397 6.170 ( 0.000 0.000 0.526) 0.526 6.264 ( 0.000 0.000 3.514) 3.514 6.300 ( 0.000 0.000 -1.071) 1.071 6.329 ( 0.000 0.000 -0.242) 0.242 6.377 ( 0.000 0.000 -0.916) 0.916 6.424 ( 0.000 0.000 5.731) 5.731 6.476 ( 0.000 0.000 7.332) 7.332 6.704 ( 0.000 0.000 6.849) 6.849 6.769 ( 0.000 0.000 3.614) 3.614 6.910 ( 0.000 0.000 3.169) 3.169 6.961 ( 0.000 0.000 0.195) 0.195 7.006 ( 0.000 0.000 9.693) 9.693 7.101 ( 0.000 0.000 -4.508) 4.508 7.156 ( 0.000 0.000 1.819) 1.819 7.261 ( 0.000 0.000 -7.749) 7.749 7.443 ( 0.000 0.000 2.371) 2.371 7.516 ( 0.000 0.000 3.415) 3.415 7.586 ( 0.000 0.000 1.414) 1.414 7.620 ( 0.000 0.000 4.474) 4.474 7.634 ( 0.000 0.000 -11.442) 11.442 7.684 ( 0.000 0.000 2.916) 2.916 7.749 ( 0.000 0.000 6.257) 6.257 7.938 ( 0.000 0.000 -8.836) 8.836 8.008 ( 0.000 0.000 13.019) 13.019 8.044 ( 0.000 0.000 -0.069) 0.069 8.075 ( 0.000 0.000 -3.646) 3.646 8.294 ( 0.000 0.000 7.292) 7.292 8.323 ( 0.000 0.000 -1.001) 1.001 8.342 ( 0.000 0.000 -7.451) 7.451 8.442 ( 0.000 0.000 -2.708) 2.708 8.481 ( 0.000 0.000 -6.354) 6.354 8.591 ( 0.000 0.000 -6.688) 6.688 8.725 ( 0.000 0.000 0.545) 0.545 8.733 ( 0.000 0.000 0.521) 0.521 8.771 ( 0.000 0.000 2.196) 2.196 8.790 ( 0.000 0.000 12.747) 12.747 8.816 ( 0.000 0.000 3.244) 3.244 8.872 ( 0.000 0.000 0.254) 0.254 9.049 ( 0.000 0.000 -3.562) 3.562 9.079 ( 0.000 0.000 -7.036) 7.036 9.103 ( 0.000 0.000 0.100) 0.100 9.194 ( 0.000 0.000 -10.918) 10.918 9.326 ( 0.000 0.000 -0.643) 0.643 9.407 ( 0.000 0.000 1.350) 1.350 9.465 ( 0.000 0.000 -1.644) 1.644 9.621 ( 0.000 0.000 1.250) 1.250 9.693 ( 0.000 0.000 1.833) 1.833 9.718 ( 0.000 0.000 -2.955) 2.955 9.740 ( 0.000 0.000 2.617) 2.617 9.858 ( 0.000 0.000 5.745) 5.745 9.898 ( 0.000 0.000 4.773) 4.773 9.965 ( 0.000 0.000 10.222) 10.222 10.187 ( 0.000 0.000 -7.234) 7.234 10.205 ( 0.000 0.000 -6.760) 6.760 10.240 ( 0.000 0.000 7.293) 7.293 10.346 ( 0.000 0.000 5.547) 5.547 10.472 ( 0.000 0.000 3.655) 3.655 10.487 ( 0.000 0.000 0.578) 0.578 10.529 ( 0.000 0.000 5.466) 5.466 10.619 ( 0.000 0.000 -2.614) 2.614 10.807 ( 0.000 0.000 8.664) 8.664 10.859 ( 0.000 0.000 1.072) 1.072 10.904 ( 0.000 0.000 7.573) 7.573 10.920 ( 0.000 0.000 0.792) 0.792 10.961 ( 0.000 0.000 1.760) 1.760 11.095 ( 0.000 0.000 1.174) 1.174 11.116 ( 0.000 0.000 -2.693) 2.693 11.209 ( 0.000 0.000 2.088) 2.088 11.314 ( 0.000 0.000 -5.049) 5.049 11.369 ( 0.000 0.000 10.495) 10.495 11.373 ( 0.000 0.000 0.875) 0.875 11.503 ( 0.000 0.000 1.554) 1.554 11.579 ( 0.000 0.000 -3.388) 3.388 11.606 ( 0.000 0.000 2.080) 2.080 11.693 ( 0.000 0.000 3.444) 3.444 11.711 ( 0.000 0.000 5.393) 5.393 11.846 ( 0.000 0.000 1.054) 1.054 11.987 ( 0.000 0.000 7.558) 7.558 12.178 ( 0.000 0.000 0.066) 0.066 12.218 ( 0.000 0.000 -1.090) 1.090 12.341 ( 0.000 0.000 -1.720) 1.720 12.397 ( 0.000 0.000 -0.959) 0.959 12.427 ( 0.000 0.000 -1.201) 1.201 12.433 ( 0.000 0.000 -0.855) 0.855 12.439 ( 0.000 0.000 -3.311) 3.311 12.511 ( 0.000 0.000 6.405) 6.405 12.592 ( 0.000 0.000 0.025) 0.025 12.714 ( 0.000 0.000 -0.916) 0.916 12.744 ( 0.000 0.000 -1.627) 1.627 12.744 ( 0.000 0.000 -1.418) 1.418 12.993 ( 0.000 0.000 -5.176) 5.176 13.014 ( 0.000 0.000 -2.610) 2.610 13.348 ( 0.000 0.000 -3.836) 3.836 13.418 ( 0.000 0.000 -9.762) 9.762 13.525 ( 0.000 0.000 -6.200) 6.200 13.531 ( 0.000 0.000 -10.090) 10.090 13.619 ( 0.000 0.000 -3.262) 3.262 13.785 ( 0.000 0.000 -1.371) 1.371 13.792 ( 0.000 0.000 -3.117) 3.117 13.826 ( 0.000 0.000 -0.458) 0.458 14.006 ( 0.000 0.000 -1.812) 1.812 14.110 ( 0.000 0.000 3.017) 3.017 14.150 ( 0.000 0.000 -2.171) 2.171 14.672 ( 0.000 0.000 -14.795) 14.795 14.700 ( 0.000 0.000 -4.456) 4.456 14.897 ( 0.000 0.000 -1.427) 1.427 15.087 ( 0.000 0.000 4.342) 4.342 15.210 ( 0.000 0.000 10.924) 10.924 15.297 ( 0.000 0.000 -2.516) 2.516 15.575 ( 0.000 0.000 -5.363) 5.363 15.648 ( 0.000 0.000 -7.963) 7.963 15.915 ( 0.000 0.000 9.982) 9.982 15.962 ( 0.000 0.000 4.826) 4.826 16.170 ( 0.000 0.000 -5.745) 5.745 16.292 ( 0.000 0.000 -3.403) 3.403 16.458 ( 0.000 0.000 4.044) 4.044 16.773 ( 0.000 0.000 -6.155) 6.155 17.841 ( 0.000 0.000 -11.137) 11.137 17.844 ( 0.000 0.000 -5.774) 5.774 18.147 ( 0.000 0.000 -9.204) 9.204 18.690 ( 0.000 0.000 -3.421) 3.421 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 25.773 0.000 20.813) 33.128 1.065 ( 23.204 0.000 26.687) 35.364 1.460 ( 41.661 0.000 26.319) 49.278 2.342 ( -13.657 0.000 11.009) 17.542 2.763 ( -10.538 0.000 11.630) 15.694 2.877 ( -9.761 0.000 8.433) 12.899 2.984 ( 5.497 0.000 4.494) 7.101 3.204 ( 1.035 0.000 4.534) 4.650 3.223 ( -4.605 0.000 8.930) 10.047 3.402 ( 6.767 0.000 4.853) 8.327 3.717 ( -7.698 0.000 -2.265) 8.025 3.829 ( -2.458 0.000 5.126) 5.684 3.851 ( -0.920 0.000 -0.813) 1.228 3.946 ( -14.468 0.000 1.837) 14.584 3.972 ( -0.170 0.000 6.115) 6.118 4.122 ( 8.235 0.000 2.671) 8.658 4.128 ( 11.101 0.000 1.345) 11.182 4.343 ( -4.149 0.000 5.625) 6.989 4.364 ( 4.378 0.000 0.750) 4.442 4.601 ( -11.220 0.000 -2.602) 11.518 4.724 ( -4.532 0.000 2.841) 5.349 4.832 ( -5.330 0.000 -0.301) 5.339 4.935 ( 0.961 0.000 0.951) 1.352 5.218 ( 0.036 0.000 -0.178) 0.182 5.271 ( -2.180 0.000 3.592) 4.202 5.276 ( 2.849 0.000 -0.893) 2.986 5.348 ( 6.706 0.000 -0.257) 6.711 5.493 ( -2.947 0.000 -3.227) 4.370 5.548 ( 1.709 0.000 -1.518) 2.286 5.577 ( -0.109 0.000 2.546) 2.548 5.780 ( 7.115 0.000 -1.542) 7.280 5.893 ( -5.174 0.000 -1.473) 5.379 6.031 ( 6.720 0.000 2.757) 7.263 6.042 ( 5.875 0.000 1.589) 6.086 6.144 ( -1.468 0.000 0.694) 1.624 6.207 ( 3.946 0.000 0.771) 4.021 6.250 ( -0.215 0.000 4.261) 4.266 6.317 ( 4.244 0.000 1.657) 4.556 6.356 ( 0.381 0.000 1.317) 1.371 6.374 ( 1.359 0.000 0.097) 1.362 6.473 ( 4.345 0.000 4.455) 6.223 6.515 ( 2.816 0.000 5.738) 6.392 6.693 ( -1.250 0.000 6.606) 6.723 6.786 ( 0.938 0.000 1.986) 2.196 6.913 ( -7.412 0.000 8.776) 11.487 6.935 ( 4.064 0.000 7.184) 8.254 6.991 ( -7.331 0.000 0.860) 7.381 7.052 ( 2.222 0.000 -1.082) 2.472 7.179 ( -7.084 0.000 -7.938) 10.640 7.284 ( 7.644 0.000 -11.239) 13.592 7.321 ( -7.085 0.000 3.781) 8.030 7.558 ( -0.519 0.000 2.332) 2.389 7.559 ( 3.072 0.000 -0.115) 3.074 7.623 ( -1.430 0.000 -1.480) 2.058 7.624 ( -4.913 0.000 -0.231) 4.918 7.739 ( 2.713 0.000 -3.806) 4.674 7.823 ( 4.696 0.000 1.861) 5.052 7.857 ( -2.590 0.000 -12.013) 12.289 7.918 ( 1.587 0.000 6.486) 6.677 8.029 ( 0.891 0.000 10.133) 10.172 8.201 ( -3.256 0.000 4.561) 5.604 8.234 ( 3.925 0.000 -3.595) 5.322 8.323 ( -4.975 0.000 -0.166) 4.978 8.408 ( -7.599 0.000 -1.576) 7.761 8.438 ( 3.922 0.000 -1.413) 4.169 8.585 ( -2.646 0.000 -3.363) 4.279 8.598 ( 4.513 0.000 0.255) 4.520 8.685 ( -2.902 0.000 3.032) 4.197 8.716 ( 4.951 0.000 -3.091) 5.837 8.737 ( -2.205 0.000 2.398) 3.258 8.784 ( 0.661 0.000 -0.011) 0.661 8.820 ( 3.101 0.000 4.119) 5.156 8.922 ( 2.255 0.000 -0.890) 2.425 9.031 ( -1.840 0.000 -3.817) 4.238 9.034 ( -2.352 0.000 -2.521) 3.448 9.087 ( 0.706 0.000 -0.650) 0.960 9.281 ( 5.902 0.000 -7.689) 9.693 9.367 ( -3.663 0.000 -3.091) 4.793 9.367 ( 3.853 0.000 -0.689) 3.914 9.456 ( -0.479 0.000 0.185) 0.514 9.559 ( -6.542 0.000 -1.503) 6.712 9.688 ( 0.390 0.000 3.160) 3.184 9.751 ( -0.096 0.000 -5.991) 5.992 9.793 ( 4.056 0.000 4.687) 6.198 9.867 ( -0.522 0.000 8.926) 8.941 9.925 ( 1.780 0.000 2.145) 2.787 9.960 ( 0.307 0.000 7.198) 7.205 10.086 ( -6.157 0.000 -0.982) 6.235 10.140 ( -2.116 0.000 -7.628) 7.916 10.150 ( -4.878 0.000 7.303) 8.782 10.464 ( 6.585 0.000 4.807) 8.153 10.512 ( 2.583 0.000 1.383) 2.929 10.515 ( -0.140 0.000 1.982) 1.987 10.580 ( 5.489 0.000 1.607) 5.720 10.630 ( 1.201 0.000 -3.942) 4.121 10.691 ( -6.018 0.000 8.198) 10.170 10.868 ( -1.960 0.000 7.671) 7.918 10.912 ( 0.277 0.000 3.510) 3.521 10.968 ( -0.444 0.000 2.035) 2.082 11.031 ( 3.745 0.000 -4.905) 6.171 11.093 ( 1.155 0.000 6.692) 6.791 11.111 ( 2.565 0.000 2.813) 3.807 11.147 ( -8.933 0.000 4.471) 9.989 11.217 ( -3.987 0.000 -3.664) 5.415 11.365 ( -2.559 0.000 -3.052) 3.983 11.382 ( 1.674 0.000 10.368) 10.503 11.446 ( -1.484 0.000 4.143) 4.401 11.570 ( -2.444 0.000 1.636) 2.941 11.608 ( 3.482 0.000 -2.926) 4.548 11.756 ( 3.203 0.000 4.857) 5.819 11.784 ( 5.302 0.000 -2.112) 5.707 11.904 ( 3.480 0.000 1.859) 3.946 11.999 ( 0.123 0.000 4.968) 4.969 12.118 ( -6.328 0.000 4.801) 7.943 12.243 ( 4.280 0.000 -0.344) 4.294 12.257 ( 0.549 0.000 -0.880) 1.038 12.410 ( -3.801 0.000 1.828) 4.218 12.443 ( 1.707 0.000 -1.339) 2.169 12.445 ( -0.442 0.000 0.203) 0.487 12.468 ( 4.320 0.000 -2.426) 4.955 12.523 ( -1.413 0.000 4.804) 5.008 12.572 ( -1.756 0.000 -0.070) 1.758 12.687 ( -1.144 0.000 -2.537) 2.783 12.776 ( 1.021 0.000 -0.673) 1.223 12.784 ( 3.240 0.000 -0.674) 3.310 13.001 ( -1.119 0.000 -1.110) 1.577 13.041 ( 4.664 0.000 -4.778) 6.677 13.391 ( 5.653 0.000 -4.558) 7.262 13.430 ( -2.228 0.000 -6.568) 6.935 13.472 ( 3.383 0.000 -9.868) 10.432 13.519 ( -2.204 0.000 -10.798) 11.021 13.551 ( -4.038 0.000 -2.820) 4.925 13.651 ( -8.425 0.000 2.816) 8.883 13.848 ( 1.719 0.000 -3.461) 3.865 13.862 ( -3.937 0.000 4.373) 5.885 14.025 ( -0.455 0.000 -4.040) 4.066 14.184 ( 5.485 0.000 -5.305) 7.631 14.311 ( 7.297 0.000 -12.668) 14.619 14.612 ( -4.968 0.000 -9.062) 10.334 14.713 ( 2.323 0.000 -11.229) 11.466 14.935 ( 4.136 0.000 -5.353) 6.765 15.080 ( -3.431 0.000 2.844) 4.457 15.172 ( -2.495 0.000 8.712) 9.062 15.347 ( 7.861 0.000 1.854) 8.076 15.505 ( -6.102 0.000 -3.088) 6.839 15.693 ( -2.794 0.000 8.376) 8.829 15.923 ( 7.125 0.000 -1.969) 7.392 16.138 ( 11.789 0.000 6.382) 13.406 16.199 ( 2.341 0.000 -5.943) 6.388 16.291 ( -0.123 0.000 -3.807) 3.809 16.418 ( -2.885 0.000 3.216) 4.320 16.748 ( -2.733 0.000 -4.723) 5.457 17.782 ( -3.869 0.000 -9.200) 9.981 17.815 ( -3.086 0.000 -6.373) 7.081 18.194 ( 4.266 0.000 -11.419) 12.190 18.595 ( -6.290 0.000 -7.939) 10.128 ======================= Grid point 27 (12/45) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 21.818 0.000 22.895) 31.626 1.574 ( 30.531 0.000 11.992) 32.801 1.968 ( -19.779 0.000 16.173) 25.549 2.215 ( -29.993 0.000 7.828) 30.998 2.457 ( 46.420 0.000 8.639) 47.217 2.965 ( 7.049 0.000 13.078) 14.857 3.107 ( -6.244 0.000 10.723) 12.409 3.126 ( 7.212 0.000 1.732) 7.417 3.188 ( -6.633 0.000 3.280) 7.400 3.374 ( -28.584 0.000 2.187) 28.667 3.505 ( 1.288 0.000 3.969) 4.173 3.580 ( -7.699 0.000 1.728) 7.891 3.812 ( 0.637 0.000 3.271) 3.332 3.897 ( -6.006 0.000 6.853) 9.112 3.928 ( 10.174 0.000 8.309) 13.136 4.171 ( -10.591 0.000 7.285) 12.855 4.305 ( 6.931 0.000 -1.418) 7.075 4.379 ( 10.856 0.000 2.518) 11.144 4.410 ( -3.712 0.000 -2.206) 4.318 4.522 ( 6.271 0.000 1.909) 6.555 4.586 ( -8.438 0.000 2.897) 8.921 4.683 ( -8.072 0.000 0.511) 8.088 5.004 ( 5.641 0.000 1.928) 5.962 5.150 ( -7.277 0.000 1.936) 7.530 5.285 ( 5.098 0.000 -1.158) 5.227 5.324 ( 1.968 0.000 1.909) 2.742 5.367 ( -2.076 0.000 1.145) 2.371 5.396 ( -5.180 0.000 -1.285) 5.337 5.623 ( 4.718 0.000 -1.894) 5.084 5.748 ( -7.023 0.000 -0.489) 7.040 5.771 ( 11.861 0.000 0.188) 11.862 5.902 ( 1.738 0.000 0.755) 1.895 6.054 ( -1.138 0.000 -2.454) 2.704 6.100 ( -3.460 0.000 -1.829) 3.914 6.174 ( 5.330 0.000 0.373) 5.343 6.238 ( -0.359 0.000 2.222) 2.251 6.292 ( 2.274 0.000 2.400) 3.306 6.336 ( -2.063 0.000 3.155) 3.770 6.443 ( 6.467 0.000 0.205) 6.471 6.457 ( 4.731 0.000 -1.258) 4.896 6.556 ( 0.960 0.000 3.936) 4.051 6.588 ( 6.228 0.000 4.245) 7.537 6.632 ( -4.817 0.000 5.991) 7.687 6.736 ( -8.125 0.000 6.036) 10.122 6.817 ( 4.101 0.000 -2.130) 4.621 6.931 ( 3.085 0.000 -0.743) 3.173 6.983 ( -9.958 0.000 -6.020) 11.637 7.060 ( -5.811 0.000 -2.274) 6.240 7.137 ( 13.020 0.000 11.478) 17.357 7.233 ( 1.489 0.000 2.188) 2.647 7.299 ( -3.215 0.000 -0.347) 3.233 7.415 ( -11.784 0.000 11.382) 16.383 7.610 ( 1.898 0.000 -5.379) 5.704 7.659 ( 7.310 0.000 -3.980) 8.323 7.667 ( -4.056 0.000 -5.321) 6.691 7.698 ( 7.919 0.000 -7.201) 10.704 7.815 ( -3.364 0.000 -4.904) 5.947 7.924 ( 4.304 0.000 -2.380) 4.918 8.001 ( -13.593 0.000 -1.406) 13.666 8.009 ( -3.391 0.000 1.410) 3.673 8.091 ( 4.933 0.000 5.775) 7.595 8.242 ( 7.684 0.000 3.744) 8.547 8.253 ( -6.223 0.000 4.377) 7.608 8.375 ( 6.379 0.000 6.365) 9.011 8.435 ( -7.785 0.000 -1.133) 7.867 8.518 ( 0.944 0.000 1.234) 1.554 8.524 ( -6.856 0.000 9.983) 12.110 8.577 ( -4.619 0.000 7.293) 8.633 8.781 ( 4.152 0.000 -5.251) 6.694 8.818 ( 3.640 0.000 -6.166) 7.160 8.867 ( 0.171 0.000 -0.644) 0.666 8.878 ( -4.627 0.000 -7.356) 8.690 8.904 ( 4.805 0.000 -1.336) 4.987 8.965 ( -2.733 0.000 -1.134) 2.959 9.101 ( 6.451 0.000 1.133) 6.550 9.187 ( 8.539 0.000 -1.696) 8.706 9.242 ( -6.476 0.000 -3.368) 7.299 9.383 ( -8.504 0.000 -2.581) 8.887 9.405 ( 3.856 0.000 -5.959) 7.098 9.451 ( -0.579 0.000 1.138) 1.277 9.498 ( 6.893 0.000 -0.616) 6.920 9.662 ( -7.334 0.000 -3.616) 8.177 9.727 ( 3.311 0.000 4.263) 5.398 9.812 ( -4.064 0.000 8.441) 9.368 9.861 ( 2.373 0.000 4.562) 5.142 9.912 ( -2.705 0.000 2.876) 3.948 9.996 ( 2.709 0.000 6.085) 6.661 10.055 ( 3.085 0.000 -2.515) 3.980 10.062 ( -3.572 0.000 7.048) 7.902 10.119 ( -1.665 0.000 -7.752) 7.929 10.507 ( 1.017 0.000 4.827) 4.933 10.564 ( 3.591 0.000 1.521) 3.900 10.570 ( -4.456 0.000 7.325) 8.574 10.615 ( 7.492 0.000 2.843) 8.014 10.632 ( -1.896 0.000 -1.513) 2.426 10.722 ( 6.318 0.000 -0.012) 6.318 10.836 ( -10.752 0.000 3.077) 11.184 10.846 ( -5.246 0.000 1.610) 5.487 10.894 ( 1.953 0.000 5.434) 5.774 10.968 ( -3.497 0.000 5.309) 6.357 11.059 ( 1.007 0.000 0.681) 1.216 11.082 ( -1.066 0.000 1.442) 1.793 11.208 ( 1.950 0.000 -2.559) 3.217 11.262 ( 7.516 0.000 4.324) 8.671 11.282 ( -4.446 0.000 -3.000) 5.363 11.379 ( -3.039 0.000 4.760) 5.647 11.460 ( 1.974 0.000 4.209) 4.649 11.513 ( -2.816 0.000 3.222) 4.280 11.762 ( 10.545 0.000 0.626) 10.563 11.839 ( 4.606 0.000 3.587) 5.838 11.877 ( 3.595 0.000 -3.478) 5.002 11.923 ( -2.261 0.000 2.650) 3.484 11.955 ( -3.872 0.000 -0.030) 3.872 11.994 ( -7.205 0.000 4.081) 8.281 12.297 ( 1.231 0.000 0.085) 1.234 12.324 ( 5.343 0.000 5.133) 7.409 12.328 ( -2.209 0.000 1.507) 2.674 12.433 ( -4.201 0.000 7.495) 8.592 12.470 ( 1.950 0.000 -1.176) 2.277 12.514 ( 3.391 0.000 -2.546) 4.240 12.517 ( -2.246 0.000 -0.887) 2.415 12.616 ( -5.441 0.000 -2.937) 6.183 12.618 ( 7.245 0.000 -2.492) 7.661 12.744 ( -4.074 0.000 -1.852) 4.475 12.870 ( 4.576 0.000 -0.551) 4.609 12.956 ( -3.238 0.000 -0.053) 3.239 13.184 ( 8.423 0.000 -3.931) 9.295 13.369 ( -8.575 0.000 -4.028) 9.474 13.410 ( 0.547 0.000 -2.160) 2.228 13.472 ( 1.389 0.000 -4.651) 4.854 13.489 ( -4.332 0.000 -2.576) 5.041 13.531 ( -0.956 0.000 -6.402) 6.473 13.639 ( 7.570 0.000 -8.162) 11.132 13.790 ( -6.067 0.000 -6.649) 9.001 13.813 ( 3.882 0.000 4.699) 6.095 13.960 ( -6.406 0.000 -2.184) 6.768 14.384 ( 3.543 0.000 -11.506) 12.039 14.408 ( 13.680 0.000 -5.873) 14.887 14.498 ( -6.301 0.000 -12.273) 13.796 14.663 ( -8.489 0.000 -6.314) 10.580 15.032 ( 4.111 0.000 -2.010) 4.576 15.066 ( 0.736 0.000 2.449) 2.558 15.188 ( 5.138 0.000 3.793) 6.386 15.345 ( -8.441 0.000 0.672) 8.468 15.466 ( 3.785 0.000 3.864) 5.409 15.572 ( -6.542 0.000 7.765) 10.154 16.132 ( 10.764 0.000 0.945) 10.806 16.250 ( 2.105 0.000 -5.688) 6.065 16.281 ( -0.913 0.000 -4.773) 4.859 16.321 ( -6.348 0.000 2.668) 6.886 16.418 ( 12.793 0.000 2.594) 13.053 16.642 ( -7.769 0.000 -1.241) 7.867 17.720 ( -1.235 0.000 -8.833) 8.919 17.743 ( -3.008 0.000 -7.076) 7.688 18.311 ( 6.530 0.000 -13.442) 14.945 18.456 ( -6.977 0.000 -12.680) 14.473 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 27.612 16.983) 32.417 1.004 ( 0.000 24.514 23.509) 33.965 1.632 ( 0.000 46.418 29.171) 54.823 2.446 ( 0.000 -6.379 5.313) 8.301 2.519 ( 0.000 -17.757 15.230) 23.394 2.906 ( 0.000 -1.845 10.052) 10.220 3.118 ( 0.000 -13.892 5.105) 14.800 3.258 ( 0.000 10.210 4.670) 11.227 3.266 ( 0.000 3.080 6.001) 6.746 3.481 ( 0.000 14.072 2.308) 14.260 3.658 ( 0.000 -7.918 4.162) 8.945 3.693 ( 0.000 -7.140 4.114) 8.241 3.903 ( 0.000 4.026 -0.925) 4.131 3.931 ( 0.000 0.825 1.027) 1.317 4.064 ( 0.000 6.727 2.062) 7.036 4.159 ( 0.000 4.923 -0.525) 4.951 4.218 ( 0.000 6.103 0.368) 6.114 4.367 ( 0.000 -0.541 5.031) 5.060 4.438 ( 0.000 12.585 5.703) 13.817 4.573 ( 0.000 -20.902 -2.107) 21.008 4.701 ( 0.000 -7.669 3.356) 8.371 4.823 ( 0.000 -2.863 -2.691) 3.929 5.029 ( 0.000 5.070 1.602) 5.318 5.166 ( 0.000 -7.115 2.706) 7.612 5.246 ( 0.000 -2.933 2.571) 3.901 5.283 ( 0.000 -3.922 6.393) 7.500 5.290 ( 0.000 6.792 -6.211) 9.203 5.483 ( 0.000 0.215 -3.892) 3.898 5.547 ( 0.000 1.140 -5.089) 5.215 5.650 ( 0.000 -0.929 1.429) 1.704 5.688 ( 0.000 -2.689 6.109) 6.674 5.843 ( 0.000 -1.739 0.295) 1.764 5.922 ( 0.000 1.765 4.668) 4.990 5.965 ( 0.000 -3.754 1.972) 4.240 6.093 ( 0.000 0.732 0.953) 1.202 6.114 ( 0.000 1.765 5.812) 6.074 6.217 ( 0.000 -4.519 3.640) 5.803 6.266 ( 0.000 -0.798 2.262) 2.399 6.331 ( 0.000 -0.658 -2.307) 2.399 6.396 ( 0.000 1.614 -0.476) 1.683 6.453 ( 0.000 0.414 4.844) 4.862 6.548 ( 0.000 5.597 3.550) 6.628 6.726 ( 0.000 -5.333 4.856) 7.213 6.876 ( 0.000 6.049 7.196) 9.400 6.914 ( 0.000 0.369 -0.253) 0.447 6.971 ( 0.000 1.000 -0.532) 1.133 7.010 ( 0.000 5.621 -1.809) 5.904 7.095 ( 0.000 -4.380 1.426) 4.607 7.102 ( 0.000 1.332 4.897) 5.075 7.308 ( 0.000 5.199 -6.412) 8.255 7.357 ( 0.000 -7.190 -4.036) 8.245 7.492 ( 0.000 -0.145 2.865) 2.869 7.553 ( 0.000 3.723 4.559) 5.886 7.578 ( 0.000 -0.470 3.749) 3.778 7.686 ( 0.000 0.876 -3.254) 3.370 7.787 ( 0.000 -1.953 0.027) 1.954 7.805 ( 0.000 3.611 2.284) 4.272 7.827 ( 0.000 -9.326 -7.233) 11.802 7.844 ( 0.000 4.820 3.390) 5.893 8.023 ( 0.000 -2.037 -1.826) 2.736 8.174 ( 0.000 -7.443 2.268) 7.781 8.297 ( 0.000 -4.063 -4.162) 5.816 8.343 ( 0.000 -2.642 1.614) 3.096 8.403 ( 0.000 4.661 -1.654) 4.946 8.486 ( 0.000 -5.846 -3.755) 6.948 8.491 ( 0.000 6.452 3.296) 7.245 8.558 ( 0.000 -1.487 -5.156) 5.366 8.591 ( 0.000 -7.072 2.394) 7.466 8.668 ( 0.000 1.225 4.289) 4.461 8.738 ( 0.000 -1.411 -1.954) 2.410 8.790 ( 0.000 -1.817 -0.722) 1.955 8.894 ( 0.000 3.034 4.944) 5.801 8.902 ( 0.000 -0.125 2.377) 2.380 9.022 ( 0.000 0.455 0.037) 0.457 9.045 ( 0.000 -0.590 -4.768) 4.804 9.165 ( 0.000 3.363 -2.684) 4.303 9.260 ( 0.000 -4.138 -0.499) 4.168 9.283 ( 0.000 4.469 -7.863) 9.044 9.398 ( 0.000 -1.931 -0.325) 1.958 9.531 ( 0.000 8.370 1.202) 8.456 9.568 ( 0.000 -9.512 -0.941) 9.558 9.619 ( 0.000 -3.747 6.252) 7.288 9.686 ( 0.000 -5.186 -0.729) 5.237 9.758 ( 0.000 5.891 -4.038) 7.142 9.929 ( 0.000 2.709 0.614) 2.778 9.932 ( 0.000 5.359 5.746) 7.857 10.056 ( 0.000 4.957 4.198) 6.496 10.059 ( 0.000 -6.570 -3.243) 7.326 10.202 ( 0.000 4.084 1.720) 4.432 10.249 ( 0.000 -3.728 0.637) 3.782 10.357 ( 0.000 6.837 -0.933) 6.900 10.370 ( 0.000 -1.022 2.986) 3.156 10.446 ( 0.000 -6.757 3.695) 7.701 10.542 ( 0.000 1.785 6.171) 6.424 10.724 ( 0.000 -6.799 0.805) 6.847 10.798 ( 0.000 -1.788 6.627) 6.864 10.855 ( 0.000 -2.176 -0.502) 2.234 10.888 ( 0.000 -4.467 0.488) 4.494 10.921 ( 0.000 -0.381 0.907) 0.984 10.966 ( 0.000 5.294 7.526) 9.201 11.029 ( 0.000 -5.040 -0.369) 5.053 11.129 ( 0.000 14.000 2.334) 14.193 11.299 ( 0.000 7.238 3.367) 7.982 11.300 ( 0.000 -2.034 7.576) 7.845 11.378 ( 0.000 -0.465 0.371) 0.595 11.443 ( 0.000 3.487 -1.505) 3.798 11.523 ( 0.000 -4.674 2.907) 5.505 11.604 ( 0.000 2.209 6.702) 7.057 11.618 ( 0.000 0.902 0.154) 0.915 11.733 ( 0.000 -3.357 3.722) 5.012 11.793 ( 0.000 6.187 -6.466) 8.950 11.869 ( 0.000 5.007 4.316) 6.611 12.008 ( 0.000 3.273 4.559) 5.612 12.084 ( 0.000 -3.034 0.873) 3.157 12.229 ( 0.000 -9.537 1.422) 9.643 12.327 ( 0.000 -1.139 -1.997) 2.299 12.334 ( 0.000 3.363 -1.577) 3.714 12.357 ( 0.000 -5.444 -1.181) 5.571 12.424 ( 0.000 2.014 -0.807) 2.170 12.506 ( 0.000 1.891 -2.355) 3.020 12.523 ( 0.000 0.836 6.125) 6.182 12.641 ( 0.000 3.619 -0.206) 3.625 12.685 ( 0.000 -2.462 -1.321) 2.794 12.727 ( 0.000 -1.305 -1.772) 2.200 12.764 ( 0.000 1.544 -0.467) 1.613 12.993 ( 0.000 -0.626 -4.791) 4.831 13.017 ( 0.000 -0.971 -0.475) 1.080 13.243 ( 0.000 -7.409 -2.102) 7.702 13.412 ( 0.000 -0.161 -9.422) 9.424 13.500 ( 0.000 -1.458 -8.381) 8.507 13.591 ( 0.000 1.185 -4.400) 4.557 13.617 ( 0.000 8.368 -11.864) 14.518 13.747 ( 0.000 -3.422 -0.479) 3.455 13.998 ( 0.000 12.658 -1.610) 12.760 14.063 ( 0.000 4.515 -3.181) 5.523 14.090 ( 0.000 14.014 -1.181) 14.064 14.183 ( 0.000 3.746 -13.524) 14.033 14.229 ( 0.000 6.607 -1.984) 6.898 14.652 ( 0.000 -2.149 -9.110) 9.360 14.719 ( 0.000 -3.380 -4.875) 5.932 14.795 ( 0.000 -3.576 -2.000) 4.097 14.944 ( 0.000 -7.677 -0.833) 7.722 15.280 ( 0.000 4.225 8.806) 9.767 15.319 ( 0.000 1.882 -2.623) 3.229 15.570 ( 0.000 0.150 -5.058) 5.060 15.611 ( 0.000 -4.074 -6.816) 7.940 15.890 ( 0.000 -5.447 9.570) 11.012 16.056 ( 0.000 -6.209 -3.551) 7.153 16.112 ( 0.000 7.720 6.598) 10.155 16.305 ( 0.000 5.459 -3.874) 6.694 16.541 ( 0.000 5.119 4.907) 7.091 16.836 ( 0.000 4.046 -7.759) 8.750 17.795 ( 0.000 -3.579 -10.410) 11.008 17.868 ( 0.000 2.516 -6.719) 7.175 18.067 ( 0.000 -7.090 -8.936) 11.407 18.395 ( 0.000 -16.195 4.603) 16.836 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 18.922 18.562 18.082) 32.087 1.281 ( 22.038 18.485 18.638) 34.275 1.941 ( 28.271 38.937 19.311) 51.848 2.363 ( -9.047 1.132 9.317) 13.036 2.582 ( 4.930 -16.980 15.073) 23.234 2.802 ( -3.306 -13.291 5.638) 14.811 2.956 ( -23.103 11.140 4.763) 26.087 3.180 ( -0.353 -11.878 6.072) 13.345 3.319 ( 6.353 4.034 5.909) 9.568 3.475 ( 0.637 15.731 5.801) 16.778 3.583 ( -10.138 -8.629 -1.392) 13.386 3.725 ( 4.590 -4.553 7.076) 9.585 3.906 ( -6.372 2.726 0.726) 6.969 4.010 ( 4.057 1.430 0.820) 4.379 4.080 ( -2.846 5.390 2.531) 6.600 4.152 ( 6.537 7.327 1.302) 9.906 4.224 ( 1.094 5.151 0.656) 5.306 4.336 ( -3.500 -0.356 5.155) 6.241 4.457 ( -1.125 4.227 2.791) 5.189 4.531 ( 0.093 -5.372 -0.302) 5.382 4.634 ( -5.825 -6.593 3.195) 9.359 4.833 ( -0.114 -1.513 -0.970) 1.801 5.003 ( -1.359 4.686 2.238) 5.368 5.192 ( 1.135 -4.511 1.426) 4.866 5.239 ( -0.273 -3.526 2.360) 4.252 5.249 ( -0.456 -1.690 1.926) 2.603 5.295 ( 1.471 -2.750 2.615) 4.070 5.502 ( -0.628 -2.420 -1.299) 2.817 5.519 ( 1.233 1.498 -3.586) 4.077 5.626 ( -4.809 2.852 3.062) 6.375 5.667 ( 3.277 -6.783 -0.843) 7.580 5.888 ( -1.859 -1.056 -2.596) 3.363 5.979 ( 4.129 -2.343 1.428) 4.958 5.997 ( 3.114 -4.676 3.592) 6.668 6.099 ( 1.435 0.560 3.172) 3.526 6.177 ( 2.387 -2.838 2.012) 4.219 6.233 ( 2.160 -4.729 2.322) 5.694 6.253 ( -0.218 0.283 1.682) 1.720 6.364 ( 1.665 0.105 -0.462) 1.731 6.395 ( 2.101 1.512 2.028) 3.288 6.501 ( 3.737 0.177 3.472) 5.104 6.550 ( 0.319 4.155 2.500) 4.860 6.759 ( 1.849 -2.487 5.275) 6.118 6.829 ( -4.234 4.219 5.042) 7.819 6.907 ( -2.766 1.414 1.691) 3.537 6.986 ( 1.539 -2.892 0.319) 3.292 7.021 ( -0.737 3.316 4.293) 5.474 7.077 ( -1.226 -1.968 1.121) 2.575 7.113 ( -0.521 8.402 -0.701) 8.447 7.282 ( 2.475 2.229 -6.233) 7.067 7.401 ( -7.405 3.355 1.663) 8.298 7.431 ( 5.148 -8.189 -5.644) 11.199 7.516 ( 1.051 -1.029 0.430) 1.533 7.648 ( -1.349 1.361 -4.023) 4.456 7.680 ( 1.578 2.435 5.184) 5.941 7.760 ( -2.720 1.693 0.728) 3.286 7.796 ( 1.682 -4.840 -1.613) 5.372 7.837 ( 1.804 -2.926 -6.088) 6.991 7.912 ( 3.894 3.525 2.729) 5.919 8.031 ( 1.064 -0.774 1.380) 1.907 8.106 ( -3.811 -3.063 0.618) 4.928 8.298 ( -5.661 -2.569 0.597) 6.246 8.337 ( -1.657 -3.115 4.550) 5.758 8.405 ( -3.150 -6.578 -2.620) 7.750 8.413 ( -0.619 4.913 2.266) 5.446 8.537 ( -3.757 -5.166 2.075) 6.716 8.556 ( -0.121 -3.855 -2.641) 4.675 8.588 ( 3.068 -1.543 -0.398) 3.457 8.692 ( 1.989 -0.813 -1.760) 2.777 8.720 ( 1.276 -1.580 -0.233) 2.045 8.791 ( 0.982 -0.802 -1.485) 1.952 8.863 ( -0.843 2.817 2.937) 4.156 8.925 ( 2.095 -3.566 4.285) 5.956 9.002 ( -3.196 2.427 -2.622) 4.794 9.062 ( 0.312 0.919 -2.608) 2.783 9.120 ( -1.036 2.893 -1.638) 3.482 9.261 ( 3.186 -1.233 -1.225) 3.630 9.348 ( -2.641 -2.117 -3.220) 4.672 9.374 ( 4.521 -0.036 -3.457) 5.691 9.505 ( -1.053 2.569 -0.742) 2.873 9.635 ( 3.147 -1.400 0.488) 3.479 9.661 ( -4.983 6.394 -0.689) 8.136 9.678 ( 0.775 -5.472 2.994) 6.285 9.719 ( 2.242 -3.913 -0.067) 4.510 9.892 ( -2.848 1.849 4.411) 5.566 9.933 ( -0.318 2.839 0.441) 2.891 10.018 ( -0.601 -1.750 -0.147) 1.856 10.110 ( 1.697 1.581 1.589) 2.811 10.136 ( -4.897 4.042 1.247) 6.471 10.190 ( -2.037 2.957 3.473) 4.995 10.333 ( -1.600 -0.116 1.315) 2.074 10.457 ( 6.417 -4.331 1.032) 7.811 10.500 ( 5.268 0.182 1.771) 5.561 10.603 ( 2.901 1.261 2.567) 4.074 10.670 ( -3.676 -3.964 5.732) 7.879 10.766 ( -1.532 0.423 2.488) 2.952 10.853 ( -2.126 -2.161 4.128) 5.121 10.878 ( -1.632 -6.758 -2.355) 7.340 10.953 ( 1.725 2.311 1.325) 3.173 11.016 ( 1.230 -3.958 4.109) 5.836 11.068 ( 5.979 4.257 4.238) 8.475 11.138 ( 0.841 8.918 2.722) 9.363 11.230 ( -5.547 4.485 2.641) 7.607 11.287 ( -0.812 -1.377 6.109) 6.315 11.345 ( -2.474 1.011 -0.467) 2.713 11.427 ( -1.694 3.635 0.923) 4.115 11.520 ( -0.835 1.260 4.608) 4.849 11.554 ( -2.281 -0.123 -0.756) 2.406 11.634 ( -1.731 4.791 2.105) 5.512 11.724 ( 1.613 -2.446 2.059) 3.581 11.775 ( 2.875 -2.202 0.810) 3.711 11.945 ( 1.100 2.579 1.715) 3.287 11.977 ( 3.959 -1.203 6.274) 7.516 12.104 ( -5.831 -2.074 1.376) 6.340 12.232 ( 5.197 4.003 -0.562) 6.583 12.327 ( -0.028 1.920 -0.767) 2.068 12.368 ( 0.885 -4.517 -2.132) 5.073 12.406 ( 2.799 -3.930 -0.514) 4.852 12.449 ( -3.242 1.959 3.593) 5.221 12.484 ( 5.337 1.929 -1.231) 5.807 12.570 ( 0.520 2.302 -0.841) 2.505 12.635 ( 0.132 4.216 0.751) 4.284 12.673 ( -2.013 -0.926 -2.262) 3.167 12.754 ( 2.654 -1.865 -1.525) 3.584 12.797 ( 2.135 1.657 -0.783) 2.814 12.987 ( -1.051 -0.884 -2.176) 2.574 13.041 ( 2.928 -1.074 -2.484) 3.987 13.203 ( -1.411 -9.456 -2.297) 9.833 13.411 ( 0.968 -0.191 -9.197) 9.250 13.478 ( -1.498 -0.185 -7.021) 7.181 13.589 ( 0.464 4.405 -8.532) 9.613 13.654 ( -5.506 2.211 0.873) 5.998 13.678 ( 2.207 2.446 -5.368) 6.299 13.862 ( -7.907 5.023 -2.391) 9.668 13.938 ( -10.120 4.576 0.028) 11.107 14.078 ( -1.990 2.854 -2.179) 4.105 14.243 ( 6.695 3.289 -9.077) 11.749 14.334 ( 3.632 4.124 -6.298) 8.358 14.643 ( -3.960 0.593 -7.944) 8.896 14.743 ( 4.620 1.039 -9.104) 10.262 14.836 ( 4.429 -5.786 -3.069) 7.906 15.004 ( 1.586 -4.282 0.703) 4.620 15.219 ( -2.978 4.907 -0.629) 5.774 15.354 ( 5.692 0.771 5.052) 7.650 15.497 ( -4.484 0.884 -1.027) 4.685 15.752 ( 0.474 1.308 7.004) 7.141 15.919 ( 7.328 -10.425 -1.101) 12.791 16.067 ( 0.811 -4.342 -2.705) 5.180 16.118 ( 1.522 3.305 3.286) 4.903 16.351 ( 4.338 5.835 -2.739) 7.769 16.518 ( -1.883 5.898 4.155) 7.457 16.813 ( -2.432 4.134 -5.913) 7.613 17.756 ( -2.954 -2.254 -9.709) 10.396 17.829 ( -3.413 2.058 -6.508) 7.631 18.104 ( 3.375 -8.013 -10.883) 13.930 18.385 ( -1.822 -14.781 -4.074) 15.440 ======================= Grid point 32 (15/45) ======================= q-point: ( 0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 21.085 10.997 18.072) 29.868 1.803 ( 27.017 16.466 11.008) 33.499 2.041 ( -18.584 7.442 14.384) 24.650 2.387 ( -27.691 13.615 6.701) 31.576 2.668 ( 28.552 11.919 8.452) 32.073 2.715 ( 6.119 -15.319 12.393) 20.632 2.849 ( 9.717 -6.060 6.805) 13.321 3.170 ( 2.492 -14.238 5.583) 15.495 3.326 ( -12.345 -13.272 0.881) 18.147 3.433 ( 2.407 9.005 3.651) 10.011 3.469 ( -9.136 15.435 3.849) 18.344 3.499 ( -20.103 7.964 4.304) 22.047 3.901 ( 10.387 0.251 7.866) 13.032 4.008 ( 0.950 10.787 3.961) 11.531 4.119 ( -2.622 11.929 5.738) 13.495 4.174 ( -7.706 1.118 6.153) 9.925 4.260 ( 6.840 -6.555 1.781) 9.640 4.332 ( 3.520 0.996 0.105) 3.660 4.395 ( -1.777 -2.061 -1.160) 2.958 4.468 ( -8.112 -6.876 2.404) 10.902 4.636 ( 6.325 5.717 1.958) 8.748 4.772 ( -5.625 4.146 0.541) 7.009 5.034 ( 4.626 2.697 2.632) 5.966 5.149 ( -5.162 -0.732 1.853) 5.533 5.272 ( 1.785 -5.605 3.560) 6.876 5.293 ( 2.062 -2.689 0.980) 3.527 5.314 ( 3.562 -0.980 -1.168) 3.874 5.449 ( -5.898 2.390 -2.930) 7.006 5.572 ( 3.250 -5.207 0.588) 6.167 5.602 ( 1.262 -6.408 4.065) 7.693 5.743 ( 3.866 -9.547 0.455) 10.310 5.813 ( -2.854 -0.630 -0.181) 2.928 5.984 ( -3.422 -5.259 -0.692) 6.313 5.998 ( -2.879 -6.080 0.507) 6.746 6.140 ( 4.764 -2.321 0.981) 5.389 6.232 ( -2.493 -1.844 0.674) 3.173 6.269 ( 3.918 -2.175 1.817) 4.835 6.319 ( 0.528 -3.158 0.578) 3.254 6.390 ( 6.651 -3.057 -1.132) 7.407 6.472 ( 2.172 -0.164 -0.178) 2.185 6.562 ( 1.110 2.900 2.035) 3.712 6.579 ( 1.848 2.714 3.885) 5.086 6.717 ( -2.544 4.520 3.349) 6.174 6.763 ( -5.674 3.444 2.028) 6.941 6.857 ( 0.785 -1.706 1.744) 2.563 6.939 ( -5.430 -2.724 1.276) 6.208 7.010 ( 2.610 3.596 3.935) 5.935 7.089 ( 0.120 -1.344 2.762) 3.074 7.161 ( 2.969 5.448 -0.753) 6.250 7.252 ( -3.943 2.464 0.160) 4.652 7.346 ( 3.774 7.326 3.299) 8.877 7.487 ( -5.642 3.168 -0.808) 6.521 7.584 ( 9.199 -5.521 -2.940) 11.124 7.664 ( 2.295 2.753 -3.773) 5.205 7.683 ( -1.406 2.356 -3.669) 4.581 7.712 ( 3.687 2.573 -2.220) 5.014 7.809 ( -2.999 0.212 -5.443) 6.218 7.851 ( -7.292 -6.850 -2.713) 10.366 7.986 ( 1.044 2.166 2.757) 3.658 8.026 ( 3.407 -5.233 6.010) 8.667 8.094 ( -4.476 2.436 2.676) 5.756 8.156 ( 6.656 -3.263 0.131) 7.414 8.230 ( -7.913 -2.973 8.123) 11.723 8.315 ( -7.192 -10.845 0.219) 13.015 8.433 ( 2.432 1.788 4.081) 5.076 8.484 ( -1.659 -2.607 0.740) 3.177 8.527 ( -0.225 3.225 -0.102) 3.234 8.569 ( -3.489 0.039 3.596) 5.011 8.750 ( 4.138 -4.431 -4.084) 7.310 8.773 ( 1.686 -5.533 -0.753) 5.833 8.795 ( -0.187 -5.071 -2.345) 5.590 8.865 ( -5.398 -2.314 -4.057) 7.138 8.963 ( 3.780 3.619 -2.727) 5.901 9.016 ( 4.539 0.117 1.186) 4.693 9.029 ( 0.110 0.795 1.020) 1.298 9.159 ( -2.248 -1.927 2.393) 3.807 9.272 ( 3.904 1.441 -0.062) 4.162 9.368 ( 1.118 -0.631 -7.131) 7.245 9.468 ( -0.441 1.652 -2.826) 3.303 9.489 ( -6.786 4.600 -0.981) 8.257 9.511 ( 5.457 0.597 -0.834) 5.553 9.643 ( -4.909 -1.271 -2.278) 5.559 9.705 ( 2.836 -3.449 2.402) 5.070 9.767 ( -1.109 -2.293 5.367) 5.941 9.842 ( 2.064 1.193 6.121) 6.569 9.918 ( -2.348 1.037 1.337) 2.893 10.033 ( 1.594 -0.583 -1.778) 2.458 10.071 ( -1.806 3.276 -1.409) 3.997 10.119 ( 0.204 5.796 2.987) 6.523 10.147 ( -2.048 4.199 3.455) 5.810 10.381 ( 5.675 -3.578 1.869) 6.965 10.510 ( -4.999 -3.238 2.036) 6.294 10.605 ( 3.282 -1.976 1.127) 3.993 10.609 ( 4.741 1.488 1.396) 5.162 10.678 ( -0.264 -0.357 1.675) 1.733 10.754 ( -1.215 1.642 5.907) 6.250 10.803 ( -0.044 -1.512 1.568) 2.178 10.865 ( 1.832 -3.441 1.031) 4.032 10.907 ( -4.844 2.300 4.948) 7.296 10.968 ( -4.948 -0.507 4.638) 6.801 11.140 ( 0.914 6.300 0.158) 6.368 11.154 ( -0.483 5.903 0.437) 5.939 11.243 ( 6.787 0.564 3.924) 7.860 11.281 ( -0.105 3.271 0.607) 3.329 11.300 ( -1.186 2.020 0.086) 2.344 11.371 ( -3.985 0.466 2.658) 4.813 11.481 ( -0.825 0.856 3.628) 3.818 11.503 ( -2.437 0.783 2.704) 3.723 11.709 ( 7.077 -3.520 1.631) 8.071 11.772 ( 1.141 -5.189 2.698) 5.959 11.831 ( 2.499 -2.745 0.506) 3.747 11.939 ( -5.904 -4.109 4.064) 8.262 11.997 ( 2.096 5.111 0.533) 5.549 12.051 ( -0.895 6.133 1.577) 6.396 12.287 ( 0.373 1.093 1.316) 1.751 12.297 ( -1.798 0.610 1.640) 2.509 12.399 ( 4.437 -0.064 0.258) 4.445 12.442 ( 1.007 -0.195 1.396) 1.732 12.457 ( 1.828 -3.026 -0.771) 3.619 12.534 ( -3.270 3.191 1.208) 4.726 12.595 ( -2.690 5.839 1.176) 6.535 12.598 ( -2.293 0.736 -2.026) 3.147 12.650 ( 6.736 2.640 -3.050) 7.852 12.765 ( -2.796 1.505 -1.386) 3.465 12.861 ( 4.138 -0.387 -1.330) 4.364 12.944 ( -3.271 -1.037 -0.630) 3.489 13.129 ( 4.858 -4.937 -3.062) 7.573 13.199 ( -0.853 -10.117 -3.307) 10.678 13.426 ( 1.142 1.121 -2.493) 2.963 13.487 ( 1.721 -0.441 -7.316) 7.529 13.503 ( -5.212 0.810 0.057) 5.275 13.561 ( -4.908 3.106 -7.307) 9.334 13.736 ( 0.469 5.887 -6.142) 8.520 13.788 ( -4.174 0.570 -7.349) 8.471 13.801 ( 6.543 -0.809 0.624) 6.622 13.974 ( -7.568 0.273 -2.526) 7.983 14.358 ( 3.596 -0.665 -8.730) 9.465 14.412 ( 1.527 0.687 -6.650) 6.858 14.594 ( 2.889 5.902 -7.804) 10.203 14.733 ( -5.793 3.174 -6.324) 9.145 14.958 ( 5.428 -4.868 -1.825) 7.516 15.019 ( -0.305 -3.880 0.681) 3.951 15.231 ( 3.977 8.024 0.908) 9.002 15.347 ( -5.983 6.103 2.929) 9.035 15.512 ( 5.627 -1.230 3.141) 6.560 15.650 ( -7.011 1.316 8.713) 11.260 16.060 ( 3.100 -12.037 -2.002) 12.590 16.086 ( 0.236 -9.157 -3.737) 9.893 16.226 ( 8.754 5.734 1.523) 10.575 16.391 ( -4.922 4.966 1.325) 7.116 16.546 ( 7.811 5.802 -0.010) 9.730 16.719 ( -6.783 4.390 -2.742) 8.532 17.712 ( -0.390 -0.195 -9.098) 9.109 17.748 ( -3.472 1.257 -7.621) 8.468 18.198 ( 5.294 -9.848 -12.537) 16.799 18.310 ( -4.926 -12.070 -10.964) 17.034 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.000 26.550 18.308) 32.250 1.556 ( 0.000 30.179 8.699) 31.407 2.083 ( 0.000 -23.490 16.219) 28.546 2.138 ( 0.000 -23.085 5.138) 23.650 2.608 ( 0.000 35.448 10.879) 37.080 2.850 ( 0.000 -3.469 7.934) 8.659 2.984 ( 0.000 9.662 8.427) 12.821 3.312 ( 0.000 0.842 7.714) 7.760 3.471 ( 0.000 6.718 0.989) 6.791 3.495 ( 0.000 -5.655 7.847) 9.672 3.588 ( 0.000 -4.087 0.297) 4.098 3.700 ( 0.000 -8.578 -1.180) 8.659 3.825 ( 0.000 -7.276 1.523) 7.434 3.931 ( 0.000 -2.659 -1.262) 2.944 4.134 ( 0.000 -2.435 2.375) 3.402 4.214 ( 0.000 -4.483 -1.007) 4.595 4.313 ( 0.000 7.124 3.344) 7.870 4.335 ( 0.000 15.507 7.303) 17.140 4.368 ( 0.000 0.709 5.270) 5.318 4.612 ( 0.000 1.520 1.130) 1.895 4.640 ( 0.000 -12.637 2.808) 12.945 4.785 ( 0.000 12.319 6.052) 13.725 4.875 ( 0.000 -12.931 4.750) 13.776 5.114 ( 0.000 -8.160 5.355) 9.760 5.134 ( 0.000 0.099 3.330) 3.332 5.194 ( 0.000 -2.414 1.802) 3.012 5.417 ( 0.000 4.337 -5.481) 6.989 5.474 ( 0.000 -1.321 -4.673) 4.856 5.601 ( 0.000 2.177 2.236) 3.121 5.644 ( 0.000 -1.938 6.429) 6.715 5.685 ( 0.000 4.896 -1.991) 5.285 5.775 ( 0.000 -3.818 -0.333) 3.833 5.880 ( 0.000 2.998 1.679) 3.436 6.047 ( 0.000 -9.392 -0.030) 9.392 6.060 ( 0.000 3.891 7.290) 8.264 6.116 ( 0.000 -1.378 4.664) 4.863 6.224 ( 0.000 6.171 0.982) 6.249 6.295 ( 0.000 3.291 -0.074) 3.292 6.297 ( 0.000 -2.408 -1.844) 3.033 6.390 ( 0.000 -3.320 -0.391) 3.343 6.515 ( 0.000 5.044 2.351) 5.565 6.601 ( 0.000 -4.429 1.955) 4.841 6.677 ( 0.000 6.904 2.883) 7.482 6.825 ( 0.000 -6.671 2.313) 7.061 6.947 ( 0.000 3.924 1.832) 4.330 7.025 ( 0.000 -2.017 -0.291) 2.038 7.067 ( 0.000 0.945 -7.134) 7.196 7.072 ( 0.000 5.194 0.494) 5.218 7.145 ( 0.000 0.268 4.537) 4.545 7.180 ( 0.000 -8.755 -4.010) 9.630 7.379 ( 0.000 2.388 3.155) 3.957 7.538 ( 0.000 -12.516 0.090) 12.516 7.636 ( 0.000 2.615 -0.843) 2.747 7.639 ( 0.000 5.569 -1.485) 5.764 7.694 ( 0.000 11.598 0.923) 11.635 7.757 ( 0.000 6.173 0.084) 6.173 7.762 ( 0.000 0.409 2.694) 2.725 7.880 ( 0.000 8.369 3.287) 8.991 8.006 ( 0.000 -0.859 0.049) 0.860 8.018 ( 0.000 -9.331 -2.635) 9.696 8.022 ( 0.000 8.048 4.068) 9.018 8.115 ( 0.000 -8.977 -1.855) 9.167 8.161 ( 0.000 -16.680 3.287) 17.001 8.204 ( 0.000 -9.216 5.403) 10.684 8.466 ( 0.000 3.343 -2.279) 4.045 8.535 ( 0.000 -2.587 -0.467) 2.629 8.553 ( 0.000 0.786 -6.624) 6.671 8.591 ( 0.000 0.653 -6.405) 6.438 8.657 ( 0.000 1.039 -0.115) 1.046 8.753 ( 0.000 -2.585 -5.186) 5.795 8.783 ( 0.000 1.076 2.356) 2.590 8.820 ( 0.000 -5.206 1.630) 5.456 9.017 ( 0.000 10.517 3.930) 11.228 9.075 ( 0.000 3.003 1.934) 3.572 9.098 ( 0.000 2.655 -2.147) 3.414 9.155 ( 0.000 -1.354 0.828) 1.588 9.228 ( 0.000 -1.108 4.555) 4.688 9.302 ( 0.000 -3.930 -2.157) 4.484 9.353 ( 0.000 -1.956 -0.896) 2.151 9.368 ( 0.000 -5.827 4.872) 7.595 9.549 ( 0.000 -1.393 4.372) 4.588 9.577 ( 0.000 -3.795 -0.491) 3.827 9.759 ( 0.000 11.268 -0.785) 11.295 9.918 ( 0.000 8.313 -2.437) 8.663 9.937 ( 0.000 -5.581 -5.581) 7.893 10.016 ( 0.000 2.111 -1.078) 2.370 10.057 ( 0.000 6.481 2.668) 7.008 10.135 ( 0.000 2.461 -0.955) 2.640 10.180 ( 0.000 -3.749 0.624) 3.800 10.204 ( 0.000 -8.987 1.326) 9.085 10.308 ( 0.000 4.033 -1.192) 4.206 10.393 ( 0.000 -3.414 -1.793) 3.857 10.483 ( 0.000 5.379 -1.126) 5.496 10.582 ( 0.000 -5.047 -1.138) 5.174 10.630 ( 0.000 5.460 5.233) 7.563 10.719 ( 0.000 -2.481 0.283) 2.497 10.725 ( 0.000 -6.258 2.750) 6.835 10.788 ( 0.000 -5.014 0.364) 5.027 10.953 ( 0.000 0.894 6.097) 6.162 10.966 ( 0.000 -0.557 7.452) 7.473 11.131 ( 0.000 7.999 4.975) 9.420 11.246 ( 0.000 -3.074 6.413) 7.112 11.336 ( 0.000 0.207 9.877) 9.879 11.359 ( 0.000 4.720 4.893) 6.798 11.451 ( 0.000 -3.457 2.397) 4.207 11.458 ( 0.000 -0.853 0.676) 1.088 11.491 ( 0.000 6.187 1.267) 6.315 11.564 ( 0.000 -2.156 4.499) 4.989 11.648 ( 0.000 1.709 -0.880) 1.922 11.685 ( 0.000 -0.535 1.841) 1.917 11.903 ( 0.000 0.576 6.864) 6.888 11.933 ( 0.000 2.691 -1.006) 2.873 12.018 ( 0.000 -0.350 1.479) 1.520 12.097 ( 0.000 2.545 -0.456) 2.585 12.108 ( 0.000 -0.074 -0.404) 0.410 12.183 ( 0.000 -9.633 -1.658) 9.775 12.351 ( 0.000 2.676 -2.785) 3.863 12.389 ( 0.000 0.511 -2.303) 2.359 12.473 ( 0.000 2.361 -1.054) 2.585 12.511 ( 0.000 -1.097 -1.744) 2.060 12.547 ( 0.000 1.772 5.459) 5.740 12.611 ( 0.000 -4.004 1.497) 4.275 12.688 ( 0.000 0.567 0.566) 0.802 12.701 ( 0.000 -0.986 -0.966) 1.380 12.842 ( 0.000 5.554 -2.618) 6.140 12.947 ( 0.000 -3.846 -4.079) 5.606 13.019 ( 0.000 1.898 -0.096) 1.900 13.100 ( 0.000 -5.672 -0.865) 5.738 13.435 ( 0.000 1.988 -9.284) 9.494 13.474 ( 0.000 -1.479 -8.495) 8.622 13.618 ( 0.000 1.534 -3.973) 4.259 13.665 ( 0.000 -2.933 -4.053) 5.003 13.848 ( 0.000 11.630 -7.638) 13.914 14.068 ( 0.000 -7.621 -7.247) 10.516 14.237 ( 0.000 8.201 -2.886) 8.694 14.245 ( 0.000 9.378 2.513) 9.709 14.330 ( 0.000 4.689 -2.117) 5.145 14.383 ( 0.000 5.805 -4.440) 7.309 14.497 ( 0.000 -10.403 -2.956) 10.815 14.549 ( 0.000 -6.575 -2.400) 6.999 14.841 ( 0.000 1.836 -6.625) 6.874 14.853 ( 0.000 -1.388 -9.412) 9.513 15.342 ( 0.000 1.112 -4.537) 4.671 15.375 ( 0.000 2.034 2.326) 3.090 15.530 ( 0.000 0.616 -3.449) 3.504 15.641 ( 0.000 5.333 1.709) 5.600 15.704 ( 0.000 -8.623 -0.651) 8.648 15.851 ( 0.000 -10.577 -2.996) 10.993 16.313 ( 0.000 8.500 13.870) 16.267 16.415 ( 0.000 0.286 12.298) 12.301 16.679 ( 0.000 9.490 -6.903) 11.735 16.851 ( 0.000 -4.203 -9.617) 10.495 17.759 ( 0.000 1.994 -8.761) 8.985 17.887 ( 0.000 -8.871 -8.433) 12.240 17.960 ( 0.000 6.323 -7.078) 9.491 18.131 ( 0.000 -9.985 -3.201) 10.486 ======================= Grid point 36 (17/45) ======================= q-point: ( 0.20 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 10.760 24.328 14.986) 30.532 1.749 ( 15.336 24.490 10.909) 30.886 2.147 ( 6.507 -22.057 13.706) 26.771 2.236 ( 8.139 -19.195 7.177) 22.050 2.642 ( -12.911 3.086 9.184) 16.142 2.718 ( 4.473 13.247 8.665) 16.449 3.030 ( 5.608 17.154 9.120) 20.221 3.207 ( -20.376 10.991 2.435) 23.279 3.389 ( -9.485 -6.389 0.408) 11.444 3.436 ( 2.431 0.015 5.732) 6.227 3.628 ( 10.779 -3.715 6.206) 12.981 3.759 ( 2.418 3.884 0.736) 4.634 3.871 ( 5.747 -13.339 2.556) 14.748 3.958 ( -0.576 -3.485 0.458) 3.562 4.176 ( 3.702 -2.405 1.780) 4.760 4.248 ( 2.047 -4.293 0.684) 4.805 4.252 ( -4.739 7.078 2.613) 8.910 4.329 ( -1.788 4.605 5.729) 7.565 4.372 ( 0.018 5.780 4.759) 7.487 4.525 ( -5.296 -1.988 1.261) 5.796 4.720 ( 3.324 2.039 2.527) 4.646 4.810 ( 2.192 8.262 5.580) 10.209 4.890 ( 1.615 -13.698 4.655) 14.557 5.101 ( -1.569 -11.339 7.014) 13.425 5.140 ( 0.975 3.860 1.832) 4.382 5.215 ( 1.954 -2.606 0.886) 3.375 5.333 ( -5.628 5.662 0.259) 7.987 5.443 ( -3.248 -3.726 -1.538) 5.177 5.558 ( -1.902 0.505 1.289) 2.353 5.573 ( -0.488 -2.000 0.844) 2.225 5.697 ( -2.596 5.109 -1.252) 5.866 5.819 ( -0.571 -5.317 -1.859) 5.662 5.919 ( 2.360 2.059 2.010) 3.722 6.053 ( 1.668 -7.728 0.788) 7.945 6.061 ( -0.939 3.201 2.428) 4.126 6.105 ( 1.397 -0.749 4.764) 5.021 6.241 ( -2.987 6.776 -0.053) 7.406 6.279 ( -0.601 2.330 -0.718) 2.512 6.337 ( 1.771 -2.694 -1.704) 3.647 6.399 ( 0.227 -3.991 -0.405) 4.018 6.495 ( 2.854 2.307 3.897) 5.353 6.604 ( 1.321 -3.896 1.948) 4.552 6.709 ( 3.179 2.986 4.426) 6.214 6.815 ( -0.362 -4.475 3.849) 5.914 6.950 ( -2.213 1.837 -0.840) 2.996 6.978 ( -3.155 2.058 -0.397) 3.787 7.052 ( -0.565 2.782 1.189) 3.078 7.102 ( -2.765 0.212 5.375) 6.048 7.166 ( 3.757 -0.991 -2.294) 4.512 7.235 ( 4.820 -7.146 -1.364) 8.726 7.414 ( 4.755 5.267 -1.635) 7.282 7.543 ( -2.630 3.088 -0.621) 4.103 7.574 ( -0.229 1.502 -2.429) 2.865 7.614 ( -0.511 3.789 1.031) 3.960 7.689 ( -0.904 -2.783 -1.930) 3.505 7.723 ( -0.861 -0.448 0.704) 1.199 7.788 ( 2.430 5.721 3.147) 6.967 7.906 ( 0.150 8.521 1.864) 8.723 7.984 ( -3.342 -0.896 0.372) 3.480 8.021 ( 0.877 -3.745 1.356) 4.078 8.066 ( 1.760 1.749 -0.395) 2.512 8.113 ( -0.922 -9.102 -1.473) 9.266 8.142 ( -1.529 -10.674 1.238) 10.853 8.238 ( -0.311 -8.259 5.413) 9.879 8.444 ( -2.679 -0.965 -2.052) 3.510 8.468 ( 0.633 -2.440 0.658) 2.605 8.575 ( -0.185 5.179 -2.322) 5.679 8.595 ( -1.320 0.830 -1.273) 2.013 8.666 ( 1.028 -2.730 -2.296) 3.712 8.689 ( -3.753 -0.917 -2.007) 4.354 8.778 ( -1.798 -0.570 -1.157) 2.213 8.819 ( 0.229 -4.741 -0.857) 4.823 8.965 ( -3.126 7.442 0.043) 8.072 9.061 ( -0.911 -0.928 -1.595) 2.058 9.087 ( -1.471 3.904 4.041) 5.809 9.175 ( 0.764 -0.616 5.878) 5.959 9.267 ( 3.615 2.236 1.179) 4.412 9.290 ( -1.453 -1.078 -1.035) 2.085 9.348 ( 3.231 -1.636 -2.367) 4.327 9.426 ( 4.921 -7.622 2.235) 9.344 9.563 ( 0.508 -0.703 2.663) 2.800 9.608 ( 0.891 -4.307 0.231) 4.405 9.755 ( -3.816 5.997 -2.675) 7.594 9.850 ( -5.693 0.276 -1.574) 5.913 9.881 ( -0.908 7.204 -0.315) 7.268 10.024 ( 1.478 1.371 0.488) 2.074 10.060 ( -0.233 6.190 -1.080) 6.288 10.143 ( 0.876 1.061 -0.954) 1.675 10.179 ( -0.442 -2.381 -0.402) 2.455 10.236 ( 2.350 -6.007 2.710) 6.996 10.296 ( -0.009 6.328 0.459) 6.345 10.423 ( 0.619 -2.865 -1.160) 3.152 10.519 ( 4.138 0.526 -2.436) 4.830 10.553 ( -1.774 -3.621 -2.130) 4.560 10.670 ( 3.241 4.006 4.216) 6.657 10.724 ( 1.324 -0.735 3.305) 3.635 10.762 ( 0.948 -5.029 1.175) 5.251 10.785 ( -0.036 -3.494 0.186) 3.499 10.965 ( 0.080 -0.624 8.054) 8.078 10.967 ( 1.041 -0.494 6.261) 6.366 11.177 ( 3.973 5.362 4.655) 8.137 11.225 ( -1.808 -1.190 7.058) 7.383 11.271 ( -4.508 2.163 8.693) 10.029 11.353 ( -0.345 2.892 4.937) 5.731 11.379 ( -3.516 1.091 -0.959) 3.804 11.468 ( -1.004 -4.599 1.592) 4.969 11.481 ( -1.200 3.580 2.644) 4.610 11.604 ( 0.972 -5.748 0.728) 5.875 11.622 ( 0.552 6.190 0.498) 6.234 11.723 ( 1.945 -2.147 0.753) 2.993 11.800 ( -7.243 5.271 2.010) 9.181 11.905 ( -1.191 -4.110 5.706) 7.133 12.040 ( 2.979 5.833 0.120) 6.550 12.117 ( 2.657 4.127 1.967) 5.287 12.200 ( 3.057 -7.817 -1.721) 8.568 12.249 ( 5.219 -7.024 0.595) 8.771 12.358 ( 0.537 4.285 -2.451) 4.966 12.400 ( -0.139 0.364 -1.226) 1.287 12.499 ( -1.598 2.798 3.171) 4.521 12.534 ( 4.505 1.466 -0.658) 4.783 12.592 ( 2.757 0.197 -0.924) 2.914 12.635 ( 1.926 -2.100 -0.676) 2.928 12.684 ( 1.677 0.581 -0.785) 1.941 12.713 ( 1.754 -1.794 -1.674) 3.016 12.872 ( 1.958 5.072 -2.070) 5.818 12.967 ( 0.965 -2.636 -3.734) 4.672 13.001 ( -1.295 -0.277 0.176) 1.336 13.056 ( -3.254 -4.792 -0.909) 5.863 13.431 ( 0.186 1.719 -8.619) 8.791 13.464 ( -0.678 -1.158 -7.718) 7.834 13.629 ( -0.960 0.744 -2.458) 2.741 13.650 ( -0.321 -1.233 -1.848) 2.245 13.825 ( -2.478 9.729 -8.144) 12.927 13.965 ( -12.524 2.988 -4.160) 13.530 14.020 ( -13.668 -0.149 -5.186) 14.620 14.037 ( -4.893 -4.196 -3.331) 7.256 14.347 ( 2.828 7.618 -3.244) 8.749 14.449 ( -0.428 2.528 -3.414) 4.269 14.560 ( 3.159 -4.160 -0.830) 5.289 14.634 ( 2.453 -8.297 0.982) 8.708 14.871 ( 6.402 7.158 -9.707) 13.655 15.004 ( 9.139 -1.647 -9.802) 13.502 15.308 ( -0.377 5.240 -3.520) 6.324 15.398 ( 1.236 2.887 3.280) 4.541 15.617 ( -2.075 8.717 2.078) 9.199 15.664 ( 0.784 -8.014 1.038) 8.119 15.686 ( 5.756 -6.582 2.271) 9.034 15.853 ( 0.127 -11.465 -1.340) 11.544 16.323 ( 1.797 9.462 7.676) 12.315 16.444 ( 3.190 -0.696 7.332) 8.027 16.662 ( -2.070 9.342 -4.432) 10.545 16.829 ( -2.464 -4.092 -6.981) 8.458 17.750 ( -0.501 3.348 -9.119) 9.727 17.901 ( 1.190 -8.979 -9.921) 13.433 17.918 ( -3.292 5.672 -7.353) 9.852 18.106 ( -2.368 -11.299 -5.690) 12.871 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 15.353 18.285 15.031) 28.213 2.145 ( 16.310 14.968 7.952) 23.522 2.284 ( -3.399 9.217 10.384) 14.294 2.351 ( 7.443 -11.779 13.647) 19.503 2.463 ( 0.356 -12.961 7.948) 15.208 2.709 ( -13.915 2.010 4.420) 14.738 2.728 ( -7.349 -8.418 7.367) 13.384 3.015 ( -19.157 -14.746 2.116) 24.267 3.359 ( 21.569 28.254 4.917) 35.885 3.618 ( 8.629 5.385 3.366) 10.714 3.728 ( -5.568 10.402 2.333) 12.027 3.793 ( -11.347 9.294 1.000) 14.701 3.898 ( 9.652 0.623 6.698) 11.765 4.054 ( 9.675 -11.901 2.898) 15.609 4.101 ( -7.721 0.594 4.366) 8.890 4.243 ( -6.706 -7.001 2.714) 10.067 4.280 ( 4.343 1.210 2.363) 5.090 4.315 ( 3.242 -3.043 1.007) 4.559 4.347 ( -1.695 6.800 5.089) 8.660 4.407 ( -5.278 0.805 1.779) 5.627 4.755 ( 1.747 8.882 4.183) 9.972 4.814 ( -2.620 2.503 3.161) 4.809 4.972 ( 5.096 -12.544 5.785) 14.724 5.052 ( -2.682 -11.476 5.947) 13.200 5.184 ( 2.875 2.952 1.772) 4.485 5.244 ( -2.739 2.967 2.100) 4.551 5.279 ( 3.639 -4.113 0.814) 5.552 5.362 ( -3.885 -5.992 2.008) 7.418 5.553 ( 0.875 1.483 0.260) 1.741 5.597 ( -0.256 1.610 -1.706) 2.360 5.620 ( -0.337 -0.520 -0.803) 1.014 5.725 ( -6.451 -5.966 -1.399) 8.898 5.952 ( 1.341 3.799 2.734) 4.869 6.017 ( -4.225 8.025 0.419) 9.079 6.116 ( 2.466 -2.640 2.170) 4.214 6.142 ( 3.377 -6.263 2.878) 7.676 6.220 ( 2.850 -1.116 0.989) 3.217 6.257 ( -1.218 -0.549 -1.862) 2.292 6.308 ( -2.848 -4.292 -0.533) 5.178 6.355 ( -4.584 -9.668 -1.148) 10.761 6.626 ( 7.210 4.523 1.895) 8.720 6.706 ( 5.956 2.268 0.053) 6.373 6.751 ( 1.131 3.040 2.217) 3.929 6.849 ( -3.841 3.707 -1.049) 5.440 6.878 ( -2.966 2.231 2.431) 4.437 6.905 ( 5.297 -5.390 3.450) 8.307 6.963 ( -7.457 0.751 1.778) 7.703 7.033 ( -4.847 -3.906 4.765) 7.839 7.276 ( 7.861 5.565 1.454) 9.740 7.409 ( 9.081 -4.067 -0.924) 9.993 7.436 ( -3.249 7.816 0.396) 8.474 7.531 ( 2.219 8.811 -0.479) 9.099 7.584 ( -0.838 5.467 -3.314) 6.448 7.628 ( -3.949 -6.853 -3.003) 8.460 7.689 ( 0.978 -3.736 -3.929) 5.509 7.710 ( 0.553 -4.677 -3.835) 6.073 7.825 ( -0.179 5.392 4.717) 7.166 7.904 ( 2.630 1.912 7.517) 8.191 7.915 ( -0.662 1.760 2.039) 2.774 8.012 ( -1.590 -0.664 3.947) 4.307 8.054 ( -1.729 -2.383 0.438) 2.977 8.090 ( -3.440 -5.739 0.472) 6.708 8.123 ( -0.229 -5.041 -1.583) 5.289 8.140 ( -4.303 -6.561 3.599) 8.632 8.432 ( 2.112 2.934 -2.206) 4.235 8.483 ( -2.234 1.441 -2.015) 3.336 8.566 ( -0.252 -3.660 -1.428) 3.937 8.586 ( -0.351 -4.731 0.138) 4.746 8.643 ( -0.288 2.553 0.927) 2.732 8.665 ( 0.451 -0.194 -1.602) 1.676 8.719 ( -1.019 -1.338 -1.105) 2.012 8.796 ( -3.521 -4.921 -4.758) 7.697 9.004 ( 5.269 1.214 2.804) 6.091 9.031 ( 0.587 0.714 0.051) 0.926 9.062 ( -1.826 2.681 2.127) 3.879 9.141 ( -4.569 -2.206 4.835) 7.009 9.320 ( 5.929 3.804 1.902) 7.296 9.369 ( 3.859 0.617 -3.082) 4.977 9.447 ( 3.092 -2.703 -1.917) 4.532 9.497 ( -0.945 -3.901 -1.000) 4.137 9.546 ( -1.169 1.299 1.415) 2.249 9.607 ( -0.367 -2.239 1.205) 2.569 9.628 ( -3.033 0.877 0.819) 3.262 9.709 ( -6.097 -4.161 0.410) 7.393 9.946 ( 4.187 9.198 -0.360) 10.113 10.019 ( -2.417 7.468 -2.059) 8.115 10.096 ( 3.600 -0.998 -0.309) 3.749 10.157 ( -1.739 -3.739 -0.288) 4.133 10.173 ( 1.819 5.420 -0.400) 5.731 10.226 ( -2.707 6.740 -0.261) 7.269 10.328 ( 2.507 -3.503 0.870) 4.395 10.394 ( -3.210 -7.214 -1.933) 8.129 10.580 ( 4.959 1.772 -2.910) 6.017 10.638 ( 4.366 -0.572 0.996) 4.515 10.683 ( -1.137 1.249 1.317) 2.142 10.741 ( -2.630 -2.886 1.397) 4.147 10.802 ( 5.028 0.757 7.887) 9.384 10.811 ( 3.356 -0.869 3.077) 4.635 10.918 ( -4.606 -0.055 9.470) 10.531 10.930 ( -5.588 -1.669 7.329) 9.366 11.223 ( 1.660 2.087 1.817) 3.227 11.237 ( 3.191 0.127 1.979) 3.757 11.281 ( 2.898 3.216 1.922) 4.736 11.313 ( -2.353 0.948 1.342) 2.870 11.362 ( 0.739 2.652 2.103) 3.465 11.425 ( -3.097 3.883 2.629) 5.620 11.452 ( 0.592 -3.340 4.078) 5.305 11.541 ( -5.641 -2.393 -0.068) 6.128 11.677 ( 3.098 1.779 1.829) 4.014 11.716 ( -1.084 3.577 3.888) 5.393 11.760 ( 1.821 -4.099 0.830) 4.561 11.834 ( -4.711 -5.707 3.237) 8.077 12.129 ( 4.995 7.164 0.020) 8.733 12.183 ( 1.323 6.323 2.003) 6.764 12.276 ( 2.385 -5.508 -0.994) 6.084 12.298 ( -0.588 -2.923 -0.231) 2.991 12.371 ( 3.039 1.910 -0.021) 3.589 12.398 ( 1.124 -1.110 1.585) 2.237 12.454 ( -2.485 0.710 2.535) 3.620 12.506 ( -5.616 -3.430 0.591) 6.607 12.671 ( 2.558 4.100 -1.374) 5.024 12.702 ( 4.993 2.278 -1.212) 5.621 12.729 ( 0.160 3.448 -0.102) 3.453 12.765 ( 1.480 -1.506 -0.472) 2.164 12.897 ( 0.573 4.105 -2.707) 4.951 12.933 ( -2.854 0.923 -1.775) 3.485 13.001 ( 1.053 -6.273 -3.119) 7.084 13.021 ( -0.459 -6.545 -1.850) 6.817 13.455 ( 2.183 1.427 -4.292) 5.022 13.477 ( 2.789 -0.593 -6.695) 7.277 13.542 ( -5.635 2.423 -0.114) 6.135 13.586 ( -6.952 -1.062 -2.305) 7.400 13.802 ( 2.840 2.166 -6.636) 7.536 13.813 ( -1.583 1.183 -8.700) 8.921 13.846 ( -2.581 3.531 -6.639) 7.950 13.933 ( -6.074 -4.046 -4.848) 8.762 14.412 ( 2.955 5.806 -4.099) 7.697 14.447 ( 0.021 2.884 -4.383) 5.247 14.579 ( 0.362 -5.658 -1.675) 5.912 14.621 ( -2.492 -9.671 -1.242) 10.064 15.048 ( 7.835 11.371 -5.060) 14.707 15.130 ( 1.132 10.699 -6.195) 12.414 15.341 ( 3.449 -6.687 -3.074) 8.128 15.402 ( -1.389 -4.561 -1.761) 5.083 15.575 ( -0.916 12.684 4.686) 13.553 15.606 ( -3.127 3.008 8.698) 9.721 15.814 ( 3.281 -11.836 3.491) 12.769 15.849 ( -0.687 -12.468 1.878) 12.627 16.418 ( 7.000 9.998 0.778) 12.230 16.550 ( 1.747 4.529 -1.231) 5.008 16.589 ( -0.173 2.141 0.190) 2.156 16.733 ( -6.683 -4.026 -3.008) 8.361 17.760 ( 1.842 5.846 -9.666) 11.445 17.828 ( -4.235 6.874 -8.852) 11.981 17.956 ( 3.434 -11.805 -10.877) 16.415 18.037 ( -3.924 -12.514 -9.397) 16.134 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 0.000 29.014) 29.014 1.268 ( 0.000 0.000 31.467) 31.467 1.985 ( 0.000 0.000 42.388) 42.388 2.646 ( 0.000 0.000 7.380) 7.380 3.112 ( 0.000 0.000 13.519) 13.519 3.166 ( 0.000 0.000 12.299) 12.299 3.233 ( 0.000 0.000 9.302) 9.302 3.300 ( 0.000 0.000 6.350) 6.350 3.385 ( 0.000 0.000 3.229) 3.229 3.479 ( 0.000 0.000 8.195) 8.195 3.735 ( 0.000 0.000 -4.386) 4.386 3.810 ( 0.000 0.000 4.567) 4.567 4.002 ( 0.000 0.000 3.883) 3.883 4.057 ( 0.000 0.000 6.023) 6.023 4.062 ( 0.000 0.000 0.125) 0.125 4.062 ( 0.000 0.000 10.392) 10.392 4.121 ( 0.000 0.000 -0.184) 0.184 4.415 ( 0.000 0.000 10.052) 10.052 4.514 ( 0.000 0.000 7.943) 7.943 4.662 ( 0.000 0.000 -9.958) 9.958 4.720 ( 0.000 0.000 -5.935) 5.935 4.837 ( 0.000 0.000 3.869) 3.869 5.012 ( 0.000 0.000 1.736) 1.736 5.033 ( 0.000 0.000 -5.260) 5.260 5.265 ( 0.000 0.000 -0.533) 0.533 5.368 ( 0.000 0.000 -6.375) 6.375 5.377 ( 0.000 0.000 5.316) 5.316 5.464 ( 0.000 0.000 7.337) 7.337 5.521 ( 0.000 0.000 -3.716) 3.716 5.601 ( 0.000 0.000 0.866) 0.866 5.831 ( 0.000 0.000 -3.997) 3.997 5.869 ( 0.000 0.000 7.654) 7.654 5.949 ( 0.000 0.000 3.706) 3.706 6.108 ( 0.000 0.000 3.351) 3.351 6.167 ( 0.000 0.000 1.603) 1.603 6.227 ( 0.000 0.000 5.555) 5.555 6.309 ( 0.000 0.000 4.368) 4.368 6.311 ( 0.000 0.000 -2.666) 2.666 6.348 ( 0.000 0.000 2.546) 2.546 6.368 ( 0.000 0.000 3.280) 3.280 6.592 ( 0.000 0.000 9.279) 9.279 6.640 ( 0.000 0.000 7.735) 7.735 6.857 ( 0.000 0.000 4.662) 4.662 6.867 ( 0.000 0.000 8.949) 8.949 7.005 ( 0.000 0.000 5.077) 5.077 7.006 ( 0.000 0.000 4.081) 4.081 7.036 ( 0.000 0.000 1.087) 1.087 7.132 ( 0.000 0.000 -3.978) 3.978 7.152 ( 0.000 0.000 -2.949) 2.949 7.244 ( 0.000 0.000 10.604) 10.604 7.420 ( 0.000 0.000 -7.687) 7.687 7.532 ( 0.000 0.000 -0.742) 0.742 7.534 ( 0.000 0.000 5.975) 5.975 7.554 ( 0.000 0.000 -1.315) 1.315 7.751 ( 0.000 0.000 7.204) 7.204 7.756 ( 0.000 0.000 -9.310) 9.310 7.811 ( 0.000 0.000 5.930) 5.930 7.816 ( 0.000 0.000 -2.152) 2.152 8.039 ( 0.000 0.000 1.461) 1.461 8.057 ( 0.000 0.000 1.566) 1.566 8.112 ( 0.000 0.000 -2.634) 2.634 8.256 ( 0.000 0.000 -4.395) 4.395 8.335 ( 0.000 0.000 -7.091) 7.091 8.404 ( 0.000 0.000 -1.698) 1.698 8.411 ( 0.000 0.000 0.646) 0.646 8.418 ( 0.000 0.000 15.163) 15.163 8.495 ( 0.000 0.000 0.826) 0.826 8.684 ( 0.000 0.000 -3.750) 3.750 8.706 ( 0.000 0.000 -2.970) 2.970 8.822 ( 0.000 0.000 -1.866) 1.866 8.880 ( 0.000 0.000 6.848) 6.848 8.885 ( 0.000 0.000 4.392) 4.392 8.971 ( 0.000 0.000 -7.015) 7.015 8.986 ( 0.000 0.000 -1.466) 1.466 9.039 ( 0.000 0.000 1.637) 1.637 9.041 ( 0.000 0.000 8.600) 8.600 9.082 ( 0.000 0.000 -2.835) 2.835 9.323 ( 0.000 0.000 0.452) 0.452 9.345 ( 0.000 0.000 -4.983) 4.983 9.545 ( 0.000 0.000 8.532) 8.532 9.610 ( 0.000 0.000 -2.068) 2.068 9.675 ( 0.000 0.000 -1.763) 1.763 9.679 ( 0.000 0.000 -3.212) 3.212 9.854 ( 0.000 0.000 8.002) 8.002 9.943 ( 0.000 0.000 -3.710) 3.710 9.993 ( 0.000 0.000 8.128) 8.128 10.083 ( 0.000 0.000 0.676) 0.676 10.121 ( 0.000 0.000 -1.244) 1.244 10.224 ( 0.000 0.000 10.271) 10.271 10.371 ( 0.000 0.000 8.487) 8.487 10.395 ( 0.000 0.000 -4.823) 4.823 10.514 ( 0.000 0.000 -6.315) 6.315 10.527 ( 0.000 0.000 2.115) 2.115 10.562 ( 0.000 0.000 8.365) 8.365 10.606 ( 0.000 0.000 3.093) 3.093 10.862 ( 0.000 0.000 -1.813) 1.813 10.934 ( 0.000 0.000 1.965) 1.965 10.968 ( 0.000 0.000 4.576) 4.576 11.036 ( 0.000 0.000 -5.302) 5.302 11.042 ( 0.000 0.000 6.170) 6.170 11.090 ( 0.000 0.000 9.298) 9.298 11.186 ( 0.000 0.000 6.391) 6.391 11.220 ( 0.000 0.000 -4.514) 4.514 11.242 ( 0.000 0.000 3.532) 3.532 11.463 ( 0.000 0.000 -4.018) 4.018 11.464 ( 0.000 0.000 6.918) 6.918 11.487 ( 0.000 0.000 -5.854) 5.854 11.596 ( 0.000 0.000 11.917) 11.917 11.690 ( 0.000 0.000 4.711) 4.711 11.805 ( 0.000 0.000 8.219) 8.219 11.807 ( 0.000 0.000 3.904) 3.904 11.876 ( 0.000 0.000 1.729) 1.729 12.135 ( 0.000 0.000 5.171) 5.171 12.187 ( 0.000 0.000 -2.140) 2.140 12.193 ( 0.000 0.000 1.757) 1.757 12.324 ( 0.000 0.000 -1.936) 1.936 12.363 ( 0.000 0.000 -2.240) 2.240 12.370 ( 0.000 0.000 -3.771) 3.771 12.371 ( 0.000 0.000 -1.762) 1.762 12.406 ( 0.000 0.000 -1.804) 1.804 12.600 ( 0.000 0.000 0.563) 0.563 12.661 ( 0.000 0.000 6.229) 6.229 12.673 ( 0.000 0.000 -3.515) 3.515 12.689 ( 0.000 0.000 -2.996) 2.996 12.734 ( 0.000 0.000 1.751) 1.751 12.873 ( 0.000 0.000 -5.265) 5.265 12.936 ( 0.000 0.000 -5.651) 5.651 13.176 ( 0.000 0.000 -13.155) 13.155 13.252 ( 0.000 0.000 -5.177) 5.177 13.322 ( 0.000 0.000 -10.757) 10.757 13.332 ( 0.000 0.000 -10.067) 10.067 13.530 ( 0.000 0.000 -5.566) 5.566 13.686 ( 0.000 0.000 -7.645) 7.645 13.756 ( 0.000 0.000 -4.073) 4.073 13.877 ( 0.000 0.000 8.416) 8.416 13.912 ( 0.000 0.000 -6.450) 6.450 14.084 ( 0.000 0.000 -4.458) 4.458 14.191 ( 0.000 0.000 4.397) 4.397 14.397 ( 0.000 0.000 -12.663) 12.663 14.650 ( 0.000 0.000 -1.786) 1.786 14.900 ( 0.000 0.000 3.232) 3.232 15.170 ( 0.000 0.000 2.733) 2.733 15.290 ( 0.000 0.000 1.127) 1.127 15.384 ( 0.000 0.000 6.576) 6.576 15.435 ( 0.000 0.000 -12.503) 12.503 15.441 ( 0.000 0.000 -7.462) 7.462 15.916 ( 0.000 0.000 -8.723) 8.723 16.019 ( 0.000 0.000 -8.951) 8.951 16.095 ( 0.000 0.000 8.470) 8.470 16.197 ( 0.000 0.000 -5.935) 5.935 16.596 ( 0.000 0.000 -11.801) 11.801 16.668 ( 0.000 0.000 14.298) 14.298 17.562 ( 0.000 0.000 -15.522) 15.522 17.697 ( 0.000 0.000 -8.638) 8.638 17.917 ( 0.000 0.000 -12.325) 12.325 18.589 ( 0.000 0.000 -6.742) 6.742 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 16.224 0.000 26.773) 31.305 1.511 ( 26.590 0.000 21.364) 34.109 2.141 ( 16.444 0.000 36.321) 39.870 2.601 ( -6.622 0.000 13.613) 15.138 2.949 ( -21.943 0.000 7.759) 23.274 3.068 ( -2.435 0.000 3.050) 3.903 3.158 ( 3.371 0.000 16.308) 16.653 3.302 ( 0.454 0.000 4.801) 4.823 3.431 ( -2.967 0.000 10.701) 11.105 3.522 ( 6.193 0.000 5.824) 8.502 3.659 ( -5.754 0.000 -2.388) 6.230 3.861 ( 1.137 0.000 2.790) 3.013 3.923 ( -8.516 0.000 1.875) 8.720 4.028 ( -0.529 0.000 8.792) 8.808 4.106 ( 2.976 0.000 5.676) 6.409 4.177 ( 5.143 0.000 3.236) 6.076 4.216 ( 10.703 0.000 7.264) 12.935 4.424 ( -1.527 0.000 2.846) 3.230 4.490 ( -2.721 0.000 8.832) 9.242 4.526 ( -3.898 0.000 -2.040) 4.399 4.790 ( -0.637 0.000 -3.792) 3.845 4.798 ( -3.973 0.000 4.416) 5.940 4.954 ( 0.516 0.000 1.019) 1.143 5.172 ( 6.478 0.000 -6.576) 9.231 5.209 ( -1.220 0.000 -0.507) 1.321 5.343 ( -2.650 0.000 4.023) 4.817 5.398 ( 0.495 0.000 -6.064) 6.085 5.445 ( -0.914 0.000 6.093) 6.161 5.512 ( 0.160 0.000 -2.512) 2.517 5.644 ( 2.948 0.000 3.702) 4.733 5.806 ( 2.231 0.000 4.628) 5.138 5.823 ( -2.972 0.000 -5.589) 6.330 6.067 ( 2.958 0.000 0.810) 3.066 6.105 ( 2.377 0.000 3.893) 4.562 6.195 ( -2.855 0.000 4.964) 5.726 6.220 ( 2.746 0.000 0.080) 2.747 6.320 ( 1.190 0.000 4.548) 4.701 6.340 ( 2.283 0.000 -3.561) 4.230 6.381 ( 2.248 0.000 4.161) 4.729 6.386 ( 2.258 0.000 2.426) 3.314 6.622 ( 2.804 0.000 8.698) 9.139 6.633 ( -0.582 0.000 4.848) 4.883 6.831 ( -2.063 0.000 2.974) 3.619 6.842 ( -2.251 0.000 7.380) 7.715 6.991 ( -6.910 0.000 -0.123) 6.911 7.046 ( -3.277 0.000 2.245) 3.972 7.050 ( -3.969 0.000 -3.187) 5.090 7.120 ( 6.898 0.000 -3.206) 7.607 7.140 ( -5.412 0.000 8.274) 9.887 7.146 ( 7.274 0.000 10.633) 12.883 7.413 ( -7.495 0.000 5.981) 9.589 7.439 ( 1.894 0.000 -6.576) 6.844 7.516 ( -1.794 0.000 -4.323) 4.681 7.610 ( -0.075 0.000 -7.053) 7.054 7.658 ( -1.415 0.000 -3.580) 3.850 7.699 ( -3.441 0.000 7.808) 8.532 7.813 ( -1.510 0.000 -0.800) 1.709 7.827 ( 0.264 0.000 8.560) 8.564 8.043 ( 4.292 0.000 3.776) 5.717 8.165 ( -0.459 0.000 0.608) 0.762 8.189 ( 8.139 0.000 -0.104) 8.140 8.232 ( -2.862 0.000 -2.772) 3.984 8.281 ( -7.885 0.000 -4.211) 8.939 8.426 ( 6.736 0.000 1.816) 6.977 8.459 ( 2.023 0.000 2.081) 2.902 8.500 ( -0.630 0.000 1.092) 1.260 8.579 ( 11.168 0.000 -1.580) 11.280 8.617 ( -1.822 0.000 -2.877) 3.406 8.713 ( 1.366 0.000 1.419) 1.970 8.804 ( -1.409 0.000 2.128) 2.552 8.836 ( -1.274 0.000 2.616) 2.910 8.900 ( -6.251 0.000 1.441) 6.415 8.932 ( 2.176 0.000 4.947) 5.404 9.026 ( -0.454 0.000 4.733) 4.755 9.040 ( -0.514 0.000 -2.820) 2.866 9.065 ( -0.128 0.000 -1.846) 1.851 9.132 ( 8.141 0.000 -0.338) 8.148 9.270 ( -6.553 0.000 -4.694) 8.061 9.352 ( 3.057 0.000 -0.791) 3.158 9.529 ( -6.659 0.000 -1.933) 6.934 9.565 ( 0.955 0.000 7.449) 7.510 9.653 ( -1.598 0.000 -3.183) 3.561 9.701 ( 2.928 0.000 -0.045) 2.928 9.904 ( 3.578 0.000 5.201) 6.313 9.935 ( -0.620 0.000 -5.240) 5.277 10.030 ( 2.975 0.000 7.849) 8.394 10.037 ( -2.793 0.000 2.312) 3.626 10.081 ( -3.110 0.000 0.599) 3.167 10.183 ( -3.871 0.000 10.014) 10.736 10.279 ( -5.557 0.000 7.724) 9.515 10.451 ( 2.653 0.000 -8.038) 8.464 10.540 ( 3.033 0.000 -3.010) 4.273 10.546 ( 1.561 0.000 1.580) 2.221 10.624 ( 2.810 0.000 2.815) 3.978 10.628 ( 4.535 0.000 8.567) 9.693 10.827 ( -5.854 0.000 4.330) 7.282 10.921 ( 2.388 0.000 -3.976) 4.638 10.945 ( -3.032 0.000 -2.737) 4.085 10.971 ( -4.384 0.000 3.158) 5.403 11.071 ( 2.119 0.000 -1.183) 2.427 11.093 ( -1.880 0.000 8.830) 9.028 11.194 ( -2.276 0.000 0.332) 2.300 11.218 ( -1.940 0.000 2.470) 3.141 11.312 ( 8.027 0.000 8.143) 11.434 11.339 ( -6.949 0.000 0.675) 6.981 11.510 ( 1.482 0.000 4.047) 4.309 11.516 ( 2.928 0.000 -2.811) 4.059 11.618 ( 2.170 0.000 9.601) 9.844 11.621 ( -3.052 0.000 3.157) 4.391 11.811 ( 0.485 0.000 5.085) 5.108 11.864 ( 2.650 0.000 5.493) 6.099 11.927 ( 3.277 0.000 -0.244) 3.286 12.068 ( -4.577 0.000 2.112) 5.041 12.216 ( -4.417 0.000 2.537) 5.094 12.246 ( 3.895 0.000 1.000) 4.021 12.272 ( 5.984 0.000 3.529) 6.947 12.364 ( -0.748 0.000 -3.947) 4.017 12.369 ( 1.287 0.000 -5.485) 5.634 12.420 ( 4.287 0.000 -2.104) 4.775 12.519 ( -5.735 0.000 2.368) 6.205 12.557 ( 2.555 0.000 -0.647) 2.636 12.585 ( -1.443 0.000 2.185) 2.619 12.612 ( 0.108 0.000 -4.410) 4.411 12.785 ( 3.394 0.000 0.632) 3.452 12.789 ( 1.499 0.000 3.580) 3.881 12.906 ( 4.641 0.000 -8.622) 9.792 12.969 ( 2.108 0.000 -3.024) 3.686 13.201 ( -5.682 0.000 -13.711) 14.842 13.230 ( 4.137 0.000 -13.032) 13.673 13.297 ( 3.401 0.000 -4.879) 5.947 13.340 ( -0.828 0.000 -7.736) 7.780 13.471 ( -4.165 0.000 -5.129) 6.607 13.650 ( -6.967 0.000 -2.344) 7.351 13.738 ( 0.381 0.000 -7.341) 7.351 13.926 ( 0.093 0.000 -1.530) 1.533 13.959 ( 3.438 0.000 3.847) 5.160 14.036 ( 1.762 0.000 -9.165) 9.333 14.262 ( 3.617 0.000 3.843) 5.278 14.486 ( -11.289 0.000 -2.837) 11.640 14.497 ( 5.149 0.000 -11.033) 12.175 14.836 ( -0.479 0.000 -3.938) 3.967 15.117 ( -3.096 0.000 0.105) 3.098 15.282 ( -5.122 0.000 1.436) 5.320 15.379 ( 8.464 0.000 -0.398) 8.473 15.467 ( -0.982 0.000 0.766) 1.246 15.701 ( 11.348 0.000 -4.613) 12.250 15.870 ( 0.796 0.000 -4.291) 4.364 16.039 ( 1.952 0.000 -9.754) 9.948 16.186 ( -1.091 0.000 -6.583) 6.673 16.244 ( 11.501 0.000 5.952) 12.950 16.430 ( -8.831 0.000 -7.887) 11.841 16.767 ( 3.060 0.000 9.843) 10.308 17.528 ( -2.753 0.000 -14.840) 15.093 17.663 ( -3.552 0.000 -8.316) 9.042 17.911 ( 0.660 0.000 -15.785) 15.799 18.449 ( -11.325 0.000 -7.416) 13.538 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 24.220 0.000 19.028) 30.801 1.986 ( 18.389 0.000 21.799) 28.520 2.341 ( -15.435 0.000 19.691) 25.019 2.427 ( -26.192 0.000 12.986) 29.235 2.715 ( 33.744 0.000 16.831) 37.708 3.141 ( 7.188 0.000 -0.644) 7.217 3.251 ( 4.887 0.000 13.501) 14.358 3.252 ( -7.278 0.000 2.410) 7.667 3.352 ( -4.531 0.000 12.391) 13.193 3.415 ( -20.762 0.000 2.111) 20.869 3.604 ( 0.413 0.000 5.443) 5.459 3.653 ( -7.486 0.000 5.298) 9.171 3.915 ( 5.164 0.000 6.577) 8.362 4.059 ( -6.785 0.000 7.691) 10.256 4.151 ( 10.193 0.000 13.547) 16.954 4.294 ( 4.219 0.000 1.280) 4.409 4.349 ( -2.208 0.000 -3.263) 3.939 4.367 ( -8.440 0.000 11.884) 14.576 4.458 ( 10.815 0.000 5.450) 12.111 4.572 ( 4.888 0.000 3.357) 5.929 4.666 ( -8.384 0.000 5.101) 9.814 4.695 ( -6.340 0.000 0.751) 6.384 5.032 ( 5.566 0.000 0.830) 5.627 5.157 ( -5.657 0.000 -1.417) 5.832 5.256 ( 4.627 0.000 -1.685) 4.925 5.357 ( -4.075 0.000 -2.953) 5.033 5.363 ( 2.929 0.000 1.670) 3.371 5.416 ( -2.068 0.000 3.250) 3.852 5.568 ( 5.197 0.000 -3.683) 6.370 5.707 ( -7.080 0.000 -4.072) 8.168 5.802 ( 11.774 0.000 3.227) 12.208 5.919 ( 5.980 0.000 1.183) 6.096 6.031 ( -5.340 0.000 -0.251) 5.345 6.082 ( -7.803 0.000 1.120) 7.883 6.189 ( 4.489 0.000 1.141) 4.632 6.253 ( -0.531 0.000 -0.217) 0.574 6.352 ( 2.128 0.000 3.601) 4.182 6.400 ( -1.419 0.000 3.114) 3.422 6.400 ( 3.666 0.000 -3.045) 4.765 6.449 ( 1.036 0.000 -0.880) 1.360 6.642 ( 2.957 0.000 3.418) 4.520 6.714 ( 6.222 0.000 6.780) 9.203 6.749 ( -5.456 0.000 4.510) 7.079 6.822 ( 1.093 0.000 2.427) 2.662 6.867 ( -6.758 0.000 4.841) 8.313 6.907 ( -6.819 0.000 -1.524) 6.987 6.934 ( -0.682 0.000 2.046) 2.157 7.034 ( -7.163 0.000 -0.212) 7.166 7.237 ( 3.939 0.000 -2.953) 4.923 7.310 ( -2.775 0.000 3.016) 4.098 7.358 ( 9.666 0.000 9.072) 13.256 7.470 ( -0.413 0.000 -3.723) 3.745 7.578 ( 6.750 0.000 -3.822) 7.757 7.584 ( 0.885 0.000 -0.988) 1.327 7.638 ( -0.350 0.000 2.701) 2.724 7.638 ( -3.487 0.000 4.574) 5.752 7.787 ( -0.048 0.000 3.544) 3.544 7.890 ( 5.322 0.000 2.266) 5.785 7.967 ( -15.046 0.000 -0.356) 15.050 8.020 ( -7.377 0.000 -0.834) 7.424 8.199 ( 6.646 0.000 3.140) 7.350 8.298 ( -1.045 0.000 0.517) 1.166 8.307 ( 4.928 0.000 0.322) 4.939 8.417 ( -5.133 0.000 -1.688) 5.404 8.546 ( 5.259 0.000 1.700) 5.527 8.550 ( 7.380 0.000 6.463) 9.810 8.652 ( 1.328 0.000 -5.898) 6.046 8.686 ( -6.821 0.000 3.654) 7.738 8.755 ( 2.949 0.000 7.492) 8.052 8.789 ( 2.005 0.000 6.068) 6.390 8.819 ( -1.056 0.000 3.276) 3.442 8.867 ( 5.004 0.000 -1.802) 5.319 8.890 ( -7.512 0.000 7.039) 10.294 8.954 ( -1.654 0.000 0.006) 1.654 9.022 ( 0.697 0.000 -5.664) 5.707 9.110 ( -7.006 0.000 -6.781) 9.750 9.151 ( 6.900 0.000 -1.886) 7.153 9.326 ( -8.368 0.000 -2.779) 8.818 9.339 ( 9.920 0.000 -1.796) 10.081 9.484 ( 5.100 0.000 -0.632) 5.139 9.514 ( -5.984 0.000 1.020) 6.070 9.594 ( -4.330 0.000 -2.551) 5.026 9.839 ( 9.330 0.000 8.931) 12.916 9.937 ( 0.840 0.000 -0.540) 0.998 9.954 ( -0.033 0.000 -1.374) 1.375 10.009 ( 0.461 0.000 1.401) 1.475 10.026 ( -1.455 0.000 1.214) 1.895 10.034 ( -7.589 0.000 13.281) 15.296 10.113 ( 2.276 0.000 4.456) 5.003 10.181 ( -3.760 0.000 4.961) 6.225 10.506 ( 3.588 0.000 -7.035) 7.897 10.592 ( -2.376 0.000 -3.345) 4.103 10.602 ( 4.021 0.000 3.993) 5.667 10.701 ( -1.410 0.000 1.430) 2.008 10.710 ( 6.684 0.000 6.257) 9.156 10.720 ( 0.905 0.000 3.744) 3.852 10.828 ( -5.834 0.000 -2.609) 6.391 10.893 ( -7.548 0.000 2.908) 8.089 10.996 ( 3.287 0.000 -5.549) 6.450 11.026 ( 2.138 0.000 7.066) 7.382 11.062 ( -2.567 0.000 -3.742) 4.538 11.125 ( -4.315 0.000 6.954) 8.184 11.204 ( 0.692 0.000 2.407) 2.504 11.241 ( -2.835 0.000 0.095) 2.837 11.452 ( 5.286 0.000 10.951) 12.160 11.535 ( -2.198 0.000 9.983) 10.222 11.540 ( 1.508 0.000 4.109) 4.377 11.574 ( -1.771 0.000 2.990) 3.475 11.734 ( 7.630 0.000 -3.088) 8.231 11.817 ( -0.484 0.000 -1.859) 1.921 11.916 ( 2.478 0.000 3.604) 4.374 11.957 ( -0.739 0.000 0.094) 0.745 12.001 ( -0.288 0.000 4.590) 4.599 12.094 ( -7.139 0.000 5.341) 8.915 12.301 ( 1.376 0.000 0.346) 1.419 12.331 ( -1.832 0.000 -1.431) 2.325 12.417 ( 4.900 0.000 -5.654) 7.481 12.438 ( 6.762 0.000 4.439) 8.089 12.470 ( 0.650 0.000 0.743) 0.987 12.493 ( 0.040 0.000 -2.041) 2.042 12.502 ( -3.023 0.000 -2.843) 4.150 12.600 ( -5.491 0.000 3.841) 6.701 12.606 ( 5.434 0.000 2.699) 6.067 12.736 ( -5.274 0.000 2.329) 5.765 12.867 ( 4.623 0.000 -0.365) 4.637 12.963 ( -3.525 0.000 -0.032) 3.526 13.061 ( 8.699 0.000 -8.116) 11.897 13.204 ( 5.502 0.000 -17.246) 18.103 13.231 ( -6.020 0.000 -9.537) 11.278 13.306 ( -2.807 0.000 -11.232) 11.577 13.384 ( 4.649 0.000 -3.386) 5.751 13.468 ( 5.710 0.000 -7.991) 9.821 13.505 ( -6.753 0.000 -1.474) 6.912 13.628 ( -8.108 0.000 -8.724) 11.910 13.922 ( 0.569 0.000 4.784) 4.818 13.959 ( -2.142 0.000 5.250) 5.670 14.236 ( 13.456 0.000 -11.481) 17.689 14.274 ( -0.642 0.000 0.612) 0.887 14.313 ( -4.708 0.000 -5.285) 7.078 14.481 ( -7.608 0.000 -12.104) 14.297 14.939 ( 8.312 0.000 -6.134) 10.330 15.083 ( -3.656 0.000 -1.389) 3.911 15.263 ( 3.862 0.000 3.509) 5.219 15.386 ( -6.090 0.000 3.530) 7.039 15.493 ( 6.884 0.000 -1.637) 7.076 15.695 ( -9.086 0.000 3.492) 9.734 16.061 ( 12.427 0.000 -6.569) 14.057 16.094 ( 2.936 0.000 -9.706) 10.140 16.151 ( -2.282 0.000 -8.174) 8.486 16.267 ( -7.090 0.000 -9.061) 11.505 16.533 ( 13.351 0.000 8.008) 15.568 16.743 ( -5.743 0.000 10.744) 12.183 17.488 ( 0.188 0.000 -13.600) 13.601 17.556 ( -5.514 0.000 -10.719) 12.054 17.991 ( 7.136 0.000 -17.279) 18.694 18.195 ( -11.688 0.000 -12.467) 17.089 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 17.644 23.611) 29.476 1.476 ( 0.000 17.587 24.262) 29.965 2.304 ( 0.000 27.561 34.948) 44.508 2.571 ( 0.000 -7.819 6.549) 10.199 2.862 ( 0.000 -17.135 17.231) 24.301 3.130 ( 0.000 -5.427 9.870) 11.263 3.250 ( 0.000 -9.768 7.369) 12.236 3.320 ( 0.000 8.765 0.689) 8.792 3.418 ( 0.000 3.618 9.256) 9.938 3.570 ( 0.000 9.881 6.632) 11.901 3.648 ( 0.000 -4.907 -2.892) 5.696 3.834 ( 0.000 -3.598 4.687) 5.908 3.963 ( 0.000 -1.684 10.090) 10.230 3.965 ( 0.000 -1.802 3.153) 3.631 4.137 ( 0.000 7.809 1.686) 7.989 4.189 ( 0.000 2.902 -2.633) 3.918 4.202 ( 0.000 10.806 8.930) 14.018 4.504 ( 0.000 -0.537 8.274) 8.292 4.510 ( 0.000 -12.927 -4.324) 13.631 4.611 ( 0.000 13.615 8.192) 15.889 4.744 ( 0.000 1.908 -2.805) 3.393 4.776 ( 0.000 -6.075 4.013) 7.281 5.063 ( 0.000 4.450 1.742) 4.778 5.128 ( 0.000 7.703 -7.357) 10.651 5.214 ( 0.000 -5.150 0.120) 5.152 5.341 ( 0.000 -4.183 6.118) 7.411 5.354 ( 0.000 -1.243 -3.990) 4.179 5.460 ( 0.000 -1.551 5.731) 5.937 5.465 ( 0.000 -1.439 -3.184) 3.494 5.688 ( 0.000 3.343 1.685) 3.744 5.798 ( 0.000 -2.677 -3.257) 4.216 5.848 ( 0.000 -1.793 7.267) 7.485 5.977 ( 0.000 3.994 1.589) 4.298 6.059 ( 0.000 -5.984 7.021) 9.225 6.138 ( 0.000 1.974 3.277) 3.825 6.240 ( 0.000 2.074 4.728) 5.162 6.275 ( 0.000 -3.781 -0.717) 3.848 6.306 ( 0.000 -0.464 4.794) 4.817 6.310 ( 0.000 -3.869 1.198) 4.050 6.378 ( 0.000 0.757 1.005) 1.258 6.607 ( 0.000 -0.024 9.771) 9.771 6.643 ( 0.000 2.390 4.857) 5.413 6.864 ( 0.000 -2.997 6.395) 7.062 6.926 ( 0.000 -0.011 -0.943) 0.943 6.950 ( 0.000 -4.960 3.706) 6.191 6.976 ( 0.000 1.163 2.317) 2.592 7.032 ( 0.000 -0.797 3.533) 3.622 7.075 ( 0.000 -3.326 -2.386) 4.093 7.201 ( 0.000 5.228 4.543) 6.926 7.267 ( 0.000 -6.817 -4.236) 8.026 7.330 ( 0.000 9.453 6.945) 11.730 7.545 ( 0.000 1.840 0.485) 1.903 7.601 ( 0.000 4.705 0.655) 4.751 7.614 ( 0.000 -5.142 -3.034) 5.971 7.682 ( 0.000 -7.219 3.995) 8.251 7.700 ( 0.000 -0.708 -2.245) 2.354 7.798 ( 0.000 -0.432 -0.983) 1.074 7.837 ( 0.000 4.790 2.418) 5.366 7.916 ( 0.000 1.194 1.885) 2.231 8.020 ( 0.000 -0.350 1.501) 1.541 8.170 ( 0.000 -7.949 -2.220) 8.253 8.203 ( 0.000 -3.027 -2.312) 3.809 8.350 ( 0.000 1.539 -2.926) 3.306 8.387 ( 0.000 1.613 0.060) 1.615 8.412 ( 0.000 -2.942 -6.815) 7.423 8.462 ( 0.000 -2.328 1.682) 2.872 8.640 ( 0.000 4.498 8.006) 9.183 8.643 ( 0.000 -6.258 1.952) 6.555 8.658 ( 0.000 -0.384 -0.734) 0.828 8.745 ( 0.000 -5.730 -2.519) 6.259 8.803 ( 0.000 0.351 6.486) 6.496 8.896 ( 0.000 0.961 -2.007) 2.226 8.978 ( 0.000 1.303 -2.356) 2.692 8.991 ( 0.000 -2.915 0.341) 2.935 9.047 ( 0.000 -0.761 7.550) 7.588 9.129 ( 0.000 10.561 -6.109) 12.200 9.138 ( 0.000 4.134 -1.158) 4.293 9.306 ( 0.000 0.747 4.271) 4.336 9.371 ( 0.000 -0.864 -0.746) 1.142 9.565 ( 0.000 -3.872 0.956) 3.988 9.583 ( 0.000 5.167 4.122) 6.610 9.665 ( 0.000 -5.423 -1.846) 5.728 9.674 ( 0.000 6.282 -3.462) 7.173 9.808 ( 0.000 -3.798 11.753) 12.352 9.928 ( 0.000 -1.794 -2.702) 3.244 10.016 ( 0.000 3.783 2.798) 4.705 10.029 ( 0.000 -3.528 0.687) 3.595 10.170 ( 0.000 -1.816 4.576) 4.923 10.256 ( 0.000 -6.393 0.332) 6.402 10.258 ( 0.000 2.421 5.695) 6.189 10.346 ( 0.000 3.116 -0.770) 3.209 10.408 ( 0.000 -6.788 -0.689) 6.823 10.497 ( 0.000 -3.442 2.953) 4.535 10.653 ( 0.000 3.492 5.183) 6.249 10.704 ( 0.000 -6.313 -6.924) 9.370 10.750 ( 0.000 -0.096 -1.447) 1.451 10.882 ( 0.000 -9.163 -0.543) 9.179 10.950 ( 0.000 -1.970 2.045) 2.839 11.004 ( 0.000 -1.088 4.976) 5.093 11.058 ( 0.000 4.241 3.307) 5.378 11.134 ( 0.000 3.065 7.281) 7.899 11.209 ( 0.000 10.017 5.439) 11.398 11.330 ( 0.000 7.544 2.579) 7.973 11.332 ( 0.000 4.593 -1.313) 4.777 11.468 ( 0.000 0.662 3.597) 3.657 11.496 ( 0.000 0.316 -0.991) 1.040 11.538 ( 0.000 -1.647 7.697) 7.871 11.651 ( 0.000 7.052 -5.242) 8.787 11.732 ( 0.000 -1.924 9.524) 9.717 11.739 ( 0.000 4.622 5.864) 7.467 11.843 ( 0.000 -2.120 5.375) 5.778 11.934 ( 0.000 6.618 2.369) 7.029 12.104 ( 0.000 -3.730 1.848) 4.163 12.122 ( 0.000 -1.092 5.017) 5.134 12.249 ( 0.000 -4.388 0.401) 4.406 12.294 ( 0.000 -3.995 -5.423) 6.736 12.304 ( 0.000 1.844 -1.482) 2.366 12.321 ( 0.000 -2.240 2.545) 3.390 12.399 ( 0.000 2.201 -1.607) 2.725 12.447 ( 0.000 1.682 -3.264) 3.672 12.634 ( 0.000 1.353 -2.497) 2.840 12.638 ( 0.000 -1.560 2.916) 3.307 12.654 ( 0.000 0.413 0.853) 0.948 12.712 ( 0.000 1.593 -4.291) 4.577 12.729 ( 0.000 -0.549 4.315) 4.350 12.878 ( 0.000 0.009 -5.985) 5.985 12.962 ( 0.000 1.720 -5.705) 5.958 13.136 ( 0.000 -2.694 -10.904) 11.232 13.239 ( 0.000 -3.813 -5.956) 7.072 13.287 ( 0.000 -1.933 -10.679) 10.852 13.364 ( 0.000 6.373 -11.442) 13.097 13.498 ( 0.000 -1.867 -5.261) 5.583 13.735 ( 0.000 0.624 0.278) 0.683 13.859 ( 0.000 12.075 -11.150) 16.435 13.973 ( 0.000 5.804 -5.497) 7.994 14.034 ( 0.000 8.866 2.272) 9.153 14.172 ( 0.000 7.075 -4.413) 8.338 14.187 ( 0.000 1.650 3.380) 3.761 14.437 ( 0.000 2.879 -11.018) 11.388 14.685 ( 0.000 1.883 -0.239) 1.898 14.767 ( 0.000 -9.854 1.043) 9.910 14.959 ( 0.000 -14.653 1.136) 14.697 15.288 ( 0.000 -1.300 -1.292) 1.833 15.364 ( 0.000 0.808 -7.614) 7.657 15.463 ( 0.000 3.181 -4.885) 5.830 15.495 ( 0.000 -1.087 2.698) 2.909 15.936 ( 0.000 -5.617 -7.484) 9.357 15.962 ( 0.000 -6.047 -1.794) 6.308 16.130 ( 0.000 5.552 -12.451) 13.633 16.257 ( 0.000 12.809 7.570) 14.879 16.619 ( 0.000 1.233 -13.869) 13.924 16.765 ( 0.000 5.404 14.489) 15.464 17.535 ( 0.000 -1.791 -14.387) 14.498 17.696 ( 0.000 0.831 -10.118) 10.153 17.845 ( 0.000 -6.494 -12.010) 13.654 18.400 ( 0.000 -15.381 -3.324) 15.737 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 17.067 12.173 21.567) 30.076 1.687 ( 18.620 14.613 20.452) 31.281 2.449 ( 14.083 25.738 28.826) 41.130 2.575 ( -1.716 -3.118 10.669) 11.247 2.914 ( 3.378 -14.907 14.605) 21.141 2.935 ( -8.636 -9.937 8.663) 15.760 3.081 ( -18.751 8.529 7.076) 21.781 3.341 ( 0.859 -7.085 9.444) 11.837 3.443 ( 4.054 2.979 5.399) 7.379 3.502 ( -6.282 -4.921 -2.993) 8.523 3.628 ( -1.786 7.851 5.212) 9.591 3.867 ( -0.719 -0.372 4.947) 5.013 3.987 ( 1.734 0.313 9.258) 9.424 4.044 ( 2.551 3.033 2.833) 4.872 4.146 ( 4.120 0.823 3.611) 5.540 4.212 ( 2.567 4.935 1.628) 5.796 4.244 ( 3.411 5.682 5.632) 8.697 4.431 ( -4.412 -4.334 -1.777) 6.434 4.486 ( -2.817 -0.894 7.161) 7.747 4.635 ( 2.204 11.084 8.092) 13.899 4.707 ( -5.706 -6.201 3.907) 9.288 4.804 ( 3.112 1.570 -0.416) 3.511 5.048 ( -0.244 5.663 1.999) 6.010 5.176 ( 0.568 1.750 -3.156) 3.653 5.214 ( 1.918 -0.425 -3.137) 3.702 5.316 ( -0.681 -4.457 4.001) 6.028 5.385 ( 1.020 -1.103 1.214) 1.932 5.430 ( -1.173 0.428 -2.186) 2.518 5.499 ( 2.007 -2.158 1.362) 3.247 5.667 ( 0.458 -2.205 1.699) 2.821 5.743 ( -3.758 -0.950 7.224) 8.198 5.814 ( -0.868 -0.568 -4.649) 4.764 6.009 ( 0.884 -3.599 1.229) 3.904 6.098 ( 0.718 -4.258 5.432) 6.939 6.147 ( -0.282 0.296 2.676) 2.707 6.235 ( 1.134 0.796 2.091) 2.509 6.284 ( -1.034 -6.477 4.031) 7.698 6.306 ( -0.613 -1.700 3.678) 4.098 6.352 ( 4.461 0.408 -1.184) 4.634 6.400 ( 2.707 0.660 0.913) 2.932 6.614 ( -1.800 2.113 2.980) 4.073 6.634 ( 2.278 -0.611 8.396) 8.721 6.850 ( -3.443 -0.064 1.394) 3.715 6.900 ( -1.863 0.137 3.141) 3.655 6.955 ( -3.341 -2.938 2.164) 4.948 7.036 ( 1.774 -3.105 4.502) 5.749 7.064 ( 4.877 0.428 2.645) 5.564 7.092 ( 2.872 -2.174 -5.915) 6.926 7.163 ( 0.464 5.003 6.612) 8.304 7.226 ( -4.655 8.429 4.377) 10.577 7.337 ( 3.011 -2.146 -2.387) 4.401 7.454 ( -7.136 1.002 2.725) 7.704 7.523 ( -1.352 -1.536 -0.595) 2.131 7.586 ( -2.860 -0.004 -2.670) 3.913 7.664 ( 0.679 0.604 -5.392) 5.469 7.741 ( -5.991 -1.683 -1.813) 6.481 7.776 ( -0.241 2.483 3.475) 4.278 7.875 ( 7.546 1.364 7.154) 10.487 8.010 ( 5.460 -1.027 3.557) 6.597 8.058 ( 4.096 -1.039 -0.249) 4.234 8.099 ( -4.847 -4.972 -0.090) 6.944 8.247 ( 1.109 -5.094 -3.064) 6.047 8.385 ( -3.911 -8.216 -0.281) 9.104 8.410 ( -2.255 3.249 -3.906) 5.559 8.446 ( 0.577 1.625 5.321) 5.594 8.473 ( 7.785 1.028 -1.610) 8.016 8.582 ( -2.135 -1.383 -3.993) 4.734 8.614 ( -1.645 -1.815 2.242) 3.321 8.655 ( 1.548 -3.493 4.945) 6.249 8.755 ( 1.137 -3.102 1.402) 3.589 8.777 ( -0.668 -4.018 3.193) 5.175 8.898 ( -5.827 -2.480 -0.896) 6.396 8.944 ( 1.421 4.022 -0.530) 4.298 9.014 ( 1.748 -0.644 2.261) 2.930 9.042 ( -0.156 -1.460 3.353) 3.661 9.167 ( -0.307 8.105 -0.194) 8.113 9.174 ( 4.692 5.024 -2.433) 7.292 9.325 ( -2.930 2.480 1.514) 4.127 9.344 ( 3.328 -0.605 0.248) 3.391 9.527 ( -1.944 -0.473 2.423) 3.142 9.600 ( -4.805 3.977 -3.378) 7.093 9.638 ( 0.836 2.133 1.642) 2.819 9.665 ( 1.893 -3.669 -1.134) 4.282 9.846 ( 2.734 -4.759 7.501) 9.294 9.904 ( -1.971 -1.810 -1.601) 3.119 9.990 ( -0.269 0.198 3.677) 3.692 10.078 ( 1.547 3.682 0.058) 3.995 10.105 ( -5.451 -4.199 5.683) 8.924 10.229 ( -1.017 -2.665 0.738) 2.947 10.236 ( -2.262 1.362 5.034) 5.685 10.347 ( 0.800 -0.508 -0.227) 0.975 10.447 ( 3.410 -6.809 -1.254) 7.718 10.532 ( 3.218 0.347 0.082) 3.238 10.666 ( -2.707 -2.940 -3.993) 5.649 10.685 ( 3.561 0.991 4.740) 6.011 10.817 ( 2.376 -4.338 -0.195) 4.950 10.838 ( -1.189 -5.745 0.296) 5.874 10.944 ( -3.062 -3.081 2.790) 5.162 10.977 ( -0.552 7.401 1.381) 7.549 11.077 ( 0.343 1.354 2.582) 2.936 11.200 ( 4.515 1.535 3.655) 6.008 11.217 ( -1.464 9.314 5.199) 10.767 11.265 ( -2.092 2.859 1.700) 3.930 11.329 ( -1.692 4.559 1.749) 5.168 11.419 ( -4.720 3.593 6.749) 8.985 11.506 ( 2.579 -0.686 -1.291) 2.965 11.536 ( -1.064 -0.758 4.081) 4.285 11.633 ( -1.690 3.968 1.377) 4.527 11.657 ( -1.193 2.068 8.231) 8.571 11.782 ( 1.644 -1.071 2.947) 3.541 11.860 ( 1.387 -2.083 6.881) 7.322 11.975 ( 1.721 3.686 1.249) 4.255 12.087 ( 0.234 1.378 3.473) 3.743 12.139 ( -3.046 -3.502 2.400) 5.225 12.259 ( 5.230 -1.331 1.486) 5.598 12.310 ( 0.539 1.513 -0.034) 1.607 12.320 ( 0.389 -2.151 -1.907) 2.901 12.363 ( 3.604 -0.747 -3.204) 4.879 12.448 ( 4.649 2.315 -2.015) 5.570 12.519 ( -1.014 -0.331 1.693) 2.001 12.558 ( 0.439 1.023 -0.451) 1.201 12.609 ( -3.818 0.674 -3.670) 5.338 12.636 ( 0.965 2.780 0.116) 2.945 12.748 ( 5.008 -2.849 0.772) 5.813 12.788 ( 0.927 0.096 1.052) 1.405 12.890 ( 2.042 -0.735 -6.635) 6.981 13.005 ( 2.512 1.642 -2.806) 4.109 13.126 ( -5.932 -5.317 -6.108) 10.039 13.191 ( 4.004 -1.426 -11.747) 12.492 13.308 ( -0.282 -1.496 -10.140) 10.254 13.372 ( 1.131 5.675 -8.909) 10.623 13.551 ( 2.936 1.705 -7.634) 8.355 13.660 ( -5.619 1.883 -0.057) 5.926 13.744 ( -7.522 3.426 -8.503) 11.859 13.899 ( -7.119 -0.771 -2.846) 7.705 14.036 ( -3.426 4.707 -2.231) 6.235 14.168 ( 3.878 6.509 -0.975) 7.639 14.269 ( 5.996 4.175 0.174) 7.308 14.487 ( -5.801 1.676 -7.054) 9.286 14.599 ( 2.170 6.085 -4.635) 7.951 14.786 ( 4.439 -4.475 -1.827) 6.562 15.035 ( 1.643 -10.423 1.560) 10.667 15.157 ( -3.415 -2.231 -4.141) 5.813 15.385 ( 2.696 1.628 -4.209) 5.257 15.500 ( -0.028 2.002 0.890) 2.191 15.739 ( 14.017 -3.294 -4.226) 15.006 15.927 ( -2.327 -4.715 -2.040) 5.640 15.959 ( 0.464 -3.976 -5.091) 6.476 16.100 ( 1.168 5.221 -6.511) 8.427 16.355 ( 6.878 8.600 4.348) 11.840 16.504 ( -6.273 4.007 -10.419) 12.804 16.832 ( 2.223 3.954 11.125) 12.014 17.507 ( -2.326 -1.393 -14.274) 14.529 17.653 ( -4.098 -0.027 -10.286) 11.072 17.835 ( 0.182 -6.749 -14.948) 16.402 18.291 ( -9.138 -13.300 -5.565) 17.069 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 20.877 8.964 18.007) 28.991 2.108 ( 20.085 10.296 17.913) 28.815 2.371 ( -15.332 4.680 17.332) 23.609 2.566 ( -23.041 9.698 10.801) 27.233 2.895 ( 18.865 8.048 13.222) 24.402 2.955 ( 4.890 -12.889 7.344) 15.619 3.013 ( 7.981 -4.641 11.735) 14.931 3.328 ( -5.266 -9.441 4.701) 11.788 3.349 ( -2.683 -11.516 6.188) 13.346 3.512 ( 1.806 7.935 3.983) 9.060 3.561 ( -9.053 11.398 5.058) 15.410 3.607 ( -14.120 5.943 6.261) 16.550 4.112 ( 4.696 9.699 5.221) 11.974 4.118 ( 8.709 -0.065 13.374) 15.959 4.213 ( -1.559 6.478 1.525) 6.835 4.285 ( -1.820 -2.446 0.984) 3.204 4.340 ( 9.117 -3.610 8.121) 12.732 4.370 ( -0.769 3.315 3.488) 4.873 4.392 ( -3.900 0.099 4.838) 6.215 4.546 ( -8.971 -5.917 5.539) 12.090 4.711 ( 4.465 8.027 5.746) 10.835 4.804 ( -3.287 5.252 3.229) 6.986 5.082 ( 3.428 3.859 1.723) 5.442 5.167 ( -3.934 0.955 -0.364) 4.064 5.244 ( 5.345 0.298 -3.159) 6.216 5.344 ( 1.932 -4.107 2.489) 5.177 5.368 ( -3.923 -1.448 0.116) 4.184 5.386 ( -2.354 0.556 -0.235) 2.430 5.562 ( 4.296 -1.230 -1.194) 4.626 5.658 ( -3.436 -3.134 -0.439) 4.671 5.778 ( 5.280 -10.099 3.658) 11.968 5.831 ( 3.896 -1.019 3.161) 5.119 5.957 ( -3.683 -4.761 -1.328) 6.164 6.046 ( -6.558 -2.422 4.306) 8.211 6.164 ( 3.191 -1.423 1.004) 3.636 6.240 ( -2.698 -1.824 0.182) 3.261 6.316 ( 4.401 -5.273 0.310) 6.876 6.322 ( 2.984 -2.618 3.132) 5.056 6.400 ( -0.328 -0.885 1.142) 1.481 6.435 ( -1.378 -1.831 -2.454) 3.358 6.613 ( 2.881 1.254 2.290) 3.888 6.682 ( 0.038 0.326 5.510) 5.520 6.774 ( -1.591 1.338 1.786) 2.741 6.805 ( -5.182 2.223 3.149) 6.458 6.904 ( 0.325 -1.498 2.526) 2.955 6.988 ( -4.853 -0.024 1.572) 5.101 7.076 ( -1.284 5.204 1.174) 5.487 7.109 ( -2.081 4.926 -1.270) 5.496 7.218 ( 3.694 2.108 2.496) 4.931 7.253 ( 1.973 3.153 5.120) 6.329 7.400 ( 2.887 1.333 2.285) 3.916 7.435 ( 3.388 -1.850 -3.759) 5.388 7.523 ( 1.455 -2.570 -0.548) 3.004 7.571 ( 1.428 -0.717 -3.774) 4.098 7.630 ( -1.978 0.483 -0.937) 2.241 7.682 ( -0.519 -0.709 -3.604) 3.709 7.783 ( 0.418 2.074 3.868) 4.408 7.859 ( -7.617 -2.474 2.899) 8.517 8.032 ( 1.443 7.718 3.630) 8.650 8.125 ( -5.518 3.897 1.487) 6.917 8.173 ( 8.554 -3.330 3.473) 9.815 8.199 ( 2.309 -5.585 2.527) 6.551 8.298 ( -2.902 -9.328 -1.126) 9.834 8.344 ( -4.672 2.413 1.564) 5.486 8.481 ( 4.585 -6.437 5.895) 9.859 8.549 ( 1.562 0.215 -0.886) 1.809 8.568 ( -2.581 -8.574 8.028) 12.026 8.637 ( 0.622 -2.328 -0.047) 2.410 8.691 ( -2.754 -2.823 -0.666) 4.000 8.695 ( -0.390 -3.251 -0.751) 3.359 8.818 ( 2.946 -4.737 1.251) 5.717 8.848 ( -0.263 -4.076 0.935) 4.190 8.958 ( 0.271 5.678 1.975) 6.018 8.999 ( -3.556 3.828 3.290) 6.174 9.062 ( 4.909 0.444 0.841) 5.000 9.182 ( -0.188 5.182 -0.930) 5.268 9.213 ( -1.377 5.276 -4.887) 7.322 9.275 ( -0.258 -0.546 -2.399) 2.473 9.420 ( 0.984 3.993 -1.455) 4.363 9.484 ( -1.163 1.445 -0.379) 1.894 9.528 ( 1.021 2.607 2.925) 4.049 9.611 ( -3.149 -0.816 -0.276) 3.265 9.777 ( 7.029 -3.198 4.673) 9.027 9.875 ( -0.195 -5.652 0.090) 5.656 9.884 ( 0.183 -6.034 1.694) 6.269 9.941 ( -5.939 -0.972 2.706) 6.598 10.036 ( 1.473 1.448 2.565) 3.293 10.081 ( -1.705 4.523 3.458) 5.943 10.187 ( -1.117 1.903 2.823) 3.583 10.201 ( -1.687 0.486 1.355) 2.218 10.417 ( 5.116 -7.118 0.334) 8.773 10.519 ( -3.792 -4.023 -2.313) 5.992 10.565 ( 7.058 -1.983 -1.317) 7.448 10.673 ( 0.032 -0.317 1.110) 1.155 10.707 ( -0.364 0.583 1.854) 1.977 10.785 ( -4.845 -2.004 -1.050) 5.347 10.899 ( 2.921 5.698 5.690) 8.566 10.900 ( 3.894 -3.797 1.166) 5.563 10.989 ( 0.173 1.052 -1.840) 2.126 11.011 ( -4.905 5.615 3.565) 8.264 11.148 ( -2.405 4.186 -0.641) 4.870 11.177 ( -3.903 3.098 1.736) 5.277 11.291 ( 0.343 5.526 2.538) 6.091 11.301 ( -1.112 5.441 2.908) 6.269 11.405 ( 4.124 -1.664 7.465) 8.689 11.485 ( -2.895 -2.032 5.738) 6.741 11.563 ( 1.097 -0.125 5.208) 5.324 11.587 ( -1.864 0.611 6.390) 6.684 11.718 ( 5.655 -0.372 1.430) 5.845 11.797 ( -1.152 -1.355 -0.610) 1.880 11.901 ( 3.758 -2.607 5.857) 7.431 12.016 ( 1.361 3.985 0.809) 4.288 12.034 ( -5.632 -4.001 4.684) 8.346 12.070 ( -1.975 5.718 1.109) 6.150 12.308 ( -0.371 0.586 0.659) 0.957 12.313 ( -0.728 -1.126 -0.380) 1.394 12.393 ( 6.083 -1.514 -2.283) 6.671 12.446 ( 2.498 -0.232 1.190) 2.777 12.476 ( 0.232 0.591 0.408) 0.754 12.532 ( -3.433 0.374 -1.990) 3.986 12.551 ( 2.057 4.948 -1.009) 5.453 12.602 ( 4.258 2.305 0.277) 4.849 12.659 ( -0.241 3.865 3.596) 5.284 12.752 ( -3.931 1.379 0.703) 4.225 12.850 ( 4.036 -1.436 0.041) 4.284 12.926 ( -2.006 -2.943 -1.791) 3.987 13.033 ( 3.636 -4.307 -7.142) 9.098 13.094 ( 0.842 -5.203 -6.426) 8.311 13.272 ( 1.252 -0.759 -12.007) 12.096 13.309 ( 1.903 2.049 -12.812) 13.113 13.383 ( 0.750 2.426 -4.734) 5.371 13.516 ( -6.445 1.791 -1.172) 6.791 13.564 ( -2.173 3.825 -9.584) 10.545 13.615 ( -4.466 0.595 -8.731) 9.825 13.825 ( 3.000 -8.102 0.979) 8.695 13.936 ( -5.647 -1.310 -1.068) 5.894 14.253 ( 3.100 1.611 -2.497) 4.294 14.311 ( -2.957 3.388 -1.242) 4.665 14.448 ( 5.519 10.455 -6.138) 13.320 14.585 ( -4.979 7.217 -8.002) 11.870 14.935 ( 7.182 -3.191 -1.566) 8.014 15.036 ( -1.959 -6.414 0.380) 6.717 15.180 ( 6.207 1.082 -3.929) 7.425 15.363 ( -8.611 3.670 -0.811) 9.396 15.550 ( 9.667 -0.651 -1.642) 9.827 15.789 ( -10.511 0.268 3.282) 11.015 15.942 ( 3.555 -9.369 -8.733) 13.292 15.962 ( 0.639 -4.828 -8.528) 9.821 16.217 ( 8.537 7.530 -2.229) 11.600 16.378 ( -5.432 6.567 -5.235) 10.001 16.577 ( 11.812 3.154 4.930) 13.182 16.790 ( -6.671 2.878 10.190) 12.515 17.475 ( 0.439 -0.552 -13.885) 13.903 17.543 ( -5.339 -0.400 -12.253) 13.372 17.897 ( 6.051 -8.318 -16.460) 19.410 18.075 ( -10.230 -10.442 -11.629) 18.680 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.000 23.240 14.845) 27.577 1.916 ( 0.000 22.277 16.952) 27.994 2.289 ( 0.000 -18.148 9.733) 20.593 2.439 ( 0.000 -22.539 17.436) 28.496 2.886 ( 0.000 16.115 15.394) 22.286 3.016 ( 0.000 -4.596 6.944) 8.327 3.199 ( 0.000 13.772 12.303) 18.467 3.436 ( 0.000 -0.075 3.119) 3.120 3.527 ( 0.000 7.953 5.643) 9.752 3.577 ( 0.000 -0.875 0.115) 0.883 3.691 ( 0.000 -7.504 8.542) 11.370 3.751 ( 0.000 -2.822 5.504) 6.186 3.877 ( 0.000 -3.980 5.181) 6.533 3.949 ( 0.000 -2.637 4.920) 5.582 4.199 ( 0.000 -5.073 4.503) 6.783 4.202 ( 0.000 -1.480 0.208) 1.495 4.367 ( 0.000 10.634 1.189) 10.700 4.502 ( 0.000 -0.065 7.525) 7.525 4.528 ( 0.000 15.263 11.417) 19.061 4.653 ( 0.000 -6.377 -2.000) 6.684 4.661 ( 0.000 -1.300 4.117) 4.317 4.918 ( 0.000 -3.995 7.238) 8.268 5.040 ( 0.000 2.764 10.455) 10.814 5.157 ( 0.000 3.874 1.688) 4.226 5.232 ( 0.000 -2.101 1.577) 2.626 5.280 ( 0.000 -7.977 6.286) 10.157 5.302 ( 0.000 4.116 -4.688) 6.238 5.382 ( 0.000 -4.208 -2.573) 4.932 5.526 ( 0.000 8.279 -7.047) 10.872 5.715 ( 0.000 -6.306 -4.811) 7.931 5.728 ( 0.000 2.028 3.440) 3.994 5.792 ( 0.000 -3.715 5.746) 6.842 5.964 ( 0.000 -0.166 6.275) 6.277 6.053 ( 0.000 -8.928 1.742) 9.097 6.172 ( 0.000 8.539 2.415) 8.874 6.222 ( 0.000 1.609 5.313) 5.552 6.272 ( 0.000 0.272 4.644) 4.652 6.278 ( 0.000 -0.452 -0.425) 0.620 6.310 ( 0.000 1.492 2.315) 2.754 6.374 ( 0.000 -2.077 0.219) 2.088 6.622 ( 0.000 2.594 8.089) 8.495 6.710 ( 0.000 -7.300 7.228) 10.273 6.745 ( 0.000 6.324 4.064) 7.517 6.868 ( 0.000 -3.949 2.489) 4.668 6.897 ( 0.000 0.362 -6.824) 6.834 6.993 ( 0.000 -5.839 -4.799) 7.558 7.035 ( 0.000 1.421 4.669) 4.881 7.087 ( 0.000 1.026 2.027) 2.272 7.129 ( 0.000 0.670 2.132) 2.235 7.246 ( 0.000 -2.542 5.069) 5.670 7.453 ( 0.000 0.159 3.210) 3.214 7.536 ( 0.000 -5.254 -4.047) 6.632 7.588 ( 0.000 -1.589 -0.940) 1.846 7.608 ( 0.000 1.205 -1.584) 1.990 7.688 ( 0.000 11.429 -1.500) 11.527 7.773 ( 0.000 8.226 0.609) 8.249 7.834 ( 0.000 1.308 1.556) 2.033 7.951 ( 0.000 -9.289 -2.905) 9.733 7.963 ( 0.000 9.896 4.628) 10.925 8.034 ( 0.000 1.482 -6.381) 6.551 8.034 ( 0.000 -3.760 2.131) 4.322 8.124 ( 0.000 4.262 7.607) 8.720 8.227 ( 0.000 -12.681 2.486) 12.922 8.338 ( 0.000 -6.305 8.061) 10.234 8.394 ( 0.000 -0.609 -7.300) 7.325 8.435 ( 0.000 2.870 -1.235) 3.124 8.509 ( 0.000 -4.514 -1.377) 4.719 8.518 ( 0.000 -8.329 0.114) 8.330 8.666 ( 0.000 0.077 1.246) 1.249 8.669 ( 0.000 -0.916 -2.736) 2.885 8.840 ( 0.000 0.061 2.975) 2.976 8.873 ( 0.000 -3.067 1.771) 3.542 8.972 ( 0.000 0.800 -5.295) 5.356 8.987 ( 0.000 -1.021 -5.211) 5.310 9.150 ( 0.000 8.368 5.942) 10.263 9.216 ( 0.000 2.409 2.950) 3.808 9.323 ( 0.000 5.589 3.743) 6.726 9.344 ( 0.000 -0.438 4.242) 4.264 9.372 ( 0.000 4.442 3.843) 5.873 9.487 ( 0.000 -7.232 2.158) 7.547 9.569 ( 0.000 1.540 2.909) 3.291 9.648 ( 0.000 -2.920 2.082) 3.586 9.764 ( 0.000 3.200 5.876) 6.691 9.860 ( 0.000 -4.422 -1.205) 4.584 9.878 ( 0.000 11.290 -0.787) 11.318 9.998 ( 0.000 0.377 -1.094) 1.157 10.120 ( 0.000 0.800 3.122) 3.223 10.129 ( 0.000 3.711 0.279) 3.721 10.166 ( 0.000 -2.659 -1.323) 2.970 10.213 ( 0.000 -9.932 -0.225) 9.934 10.256 ( 0.000 -1.437 -3.516) 3.799 10.367 ( 0.000 -8.259 -0.360) 8.267 10.441 ( 0.000 4.183 -3.237) 5.289 10.540 ( 0.000 -6.430 -3.322) 7.238 10.716 ( 0.000 -0.104 -0.905) 0.911 10.758 ( 0.000 -1.512 -3.230) 3.566 10.766 ( 0.000 2.514 6.947) 7.388 10.827 ( 0.000 -4.107 5.200) 6.626 11.066 ( 0.000 2.075 4.457) 4.916 11.093 ( 0.000 -0.584 4.368) 4.406 11.242 ( 0.000 6.119 3.749) 7.176 11.329 ( 0.000 -0.757 -1.324) 1.525 11.431 ( 0.000 3.679 5.576) 6.680 11.453 ( 0.000 0.881 -0.886) 1.250 11.484 ( 0.000 1.309 2.558) 2.874 11.496 ( 0.000 -0.923 4.042) 4.146 11.561 ( 0.000 7.458 7.450) 10.542 11.690 ( 0.000 -2.722 1.690) 3.204 11.727 ( 0.000 1.311 9.413) 9.504 11.775 ( 0.000 -2.627 8.794) 9.179 11.914 ( 0.000 9.098 0.637) 9.121 12.032 ( 0.000 1.382 3.809) 4.052 12.051 ( 0.000 -0.971 2.111) 2.324 12.097 ( 0.000 -2.252 -0.002) 2.252 12.140 ( 0.000 -2.952 3.904) 4.895 12.150 ( 0.000 -6.965 0.901) 7.023 12.317 ( 0.000 1.510 -0.530) 1.600 12.348 ( 0.000 -0.010 -2.073) 2.073 12.445 ( 0.000 1.869 -1.585) 2.451 12.466 ( 0.000 0.055 -2.430) 2.430 12.610 ( 0.000 -0.967 0.814) 1.264 12.610 ( 0.000 -1.123 -0.573) 1.261 12.711 ( 0.000 1.622 1.349) 2.110 12.722 ( 0.000 -0.097 3.295) 3.296 12.766 ( 0.000 4.025 -4.805) 6.268 12.849 ( 0.000 -3.015 -5.170) 5.985 12.994 ( 0.000 1.705 -4.023) 4.369 13.054 ( 0.000 -4.091 -5.595) 6.931 13.229 ( 0.000 1.710 -10.317) 10.458 13.262 ( 0.000 -1.047 -11.779) 11.825 13.453 ( 0.000 1.547 -12.288) 12.385 13.469 ( 0.000 -0.816 -8.617) 8.656 13.832 ( 0.000 8.608 4.017) 9.499 14.015 ( 0.000 -6.807 2.748) 7.341 14.106 ( 0.000 9.342 -13.299) 16.252 14.131 ( 0.000 6.934 -7.908) 10.518 14.324 ( 0.000 5.157 -1.668) 5.420 14.334 ( 0.000 7.650 -4.640) 8.947 14.479 ( 0.000 -0.825 -2.200) 2.350 14.499 ( 0.000 -11.207 4.450) 12.058 14.710 ( 0.000 -4.821 -4.750) 6.768 14.742 ( 0.000 -1.067 -3.063) 3.243 15.260 ( 0.000 1.079 -4.389) 4.519 15.359 ( 0.000 -5.749 -6.400) 8.603 15.466 ( 0.000 5.079 -0.969) 5.170 15.563 ( 0.000 3.146 -5.741) 6.547 15.741 ( 0.000 -7.889 1.976) 8.132 15.798 ( 0.000 -7.178 -1.491) 7.331 16.378 ( 0.000 12.925 -14.898) 19.723 16.555 ( 0.000 13.591 7.277) 15.416 16.586 ( 0.000 -5.400 -14.165) 15.160 16.774 ( 0.000 -5.578 13.452) 14.563 17.539 ( 0.000 3.317 -12.360) 12.797 17.673 ( 0.000 -8.332 -11.964) 14.579 17.792 ( 0.000 8.760 -8.828) 12.437 18.058 ( 0.000 -15.602 -3.999) 16.106 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.20 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 12.035 20.141 14.261) 27.457 2.063 ( 12.268 19.708 16.670) 28.580 2.359 ( 6.730 -17.059 9.676) 20.734 2.513 ( 6.174 -20.187 16.445) 26.759 2.853 ( -10.076 2.682 10.793) 15.006 2.934 ( 0.537 3.486 11.399) 11.932 3.253 ( 4.290 12.882 11.590) 17.852 3.276 ( -15.574 7.921 4.565) 18.059 3.393 ( -12.905 -2.146 1.379) 13.154 3.566 ( 4.059 3.827 5.726) 7.994 3.739 ( 5.155 -1.274 4.399) 6.895 3.828 ( 4.945 -6.245 5.376) 9.610 3.958 ( 6.797 -4.010 6.546) 10.253 4.001 ( 2.466 -1.575 5.359) 6.106 4.227 ( 2.886 -0.353 3.328) 4.419 4.259 ( 3.251 -2.607 1.054) 4.298 4.309 ( -3.827 9.046 2.220) 10.070 4.451 ( -4.687 -1.559 5.241) 7.202 4.502 ( -1.854 8.039 7.009) 10.826 4.583 ( -3.653 -3.549 5.552) 7.534 4.773 ( 5.521 3.231 3.623) 7.352 4.942 ( 1.673 2.399 8.205) 8.711 5.054 ( 1.439 -1.550 9.600) 9.830 5.170 ( 1.387 2.839 1.146) 3.361 5.226 ( 0.018 -2.157 0.362) 2.188 5.263 ( -2.388 -6.615 6.347) 9.473 5.307 ( 1.016 2.686 -1.032) 3.051 5.410 ( 1.637 -5.071 -0.479) 5.350 5.513 ( -0.683 6.462 -5.485) 8.503 5.608 ( -4.401 -1.671 0.589) 4.744 5.724 ( -4.451 -1.214 2.886) 5.442 5.777 ( -0.944 -5.434 -0.737) 5.565 5.976 ( 0.299 1.333 2.706) 3.031 6.043 ( -1.406 -3.554 0.068) 3.823 6.135 ( 1.152 2.204 4.677) 5.297 6.210 ( -1.278 -2.096 5.031) 5.598 6.249 ( -2.238 3.348 0.844) 4.114 6.302 ( -1.417 1.221 2.595) 3.199 6.338 ( 2.784 -1.608 1.636) 3.607 6.374 ( -1.108 -4.498 0.023) 4.633 6.619 ( 1.634 1.522 7.431) 7.759 6.671 ( -0.676 0.013 4.348) 4.400 6.809 ( 2.068 -0.583 4.738) 5.202 6.891 ( 0.179 -2.957 -0.531) 3.010 6.908 ( 1.159 0.652 1.765) 2.210 6.993 ( -1.704 -3.200 -0.485) 3.658 7.064 ( -0.116 3.078 -1.878) 3.608 7.091 ( 3.815 0.217 -1.485) 4.100 7.187 ( 5.351 -0.067 1.846) 5.661 7.246 ( 0.362 -2.593 6.048) 6.591 7.419 ( -1.900 2.454 1.275) 3.355 7.507 ( -1.087 -0.266 -4.394) 4.535 7.538 ( -2.348 2.215 -0.464) 3.261 7.614 ( 0.030 0.876 -1.575) 1.802 7.674 ( -2.453 3.214 0.293) 4.053 7.712 ( -4.397 4.390 -1.225) 6.333 7.862 ( 3.170 2.451 0.172) 4.010 7.920 ( -2.036 -4.669 -4.835) 7.023 7.969 ( 0.773 6.117 2.002) 6.483 8.043 ( 0.695 -2.643 -2.663) 3.816 8.073 ( 1.601 -4.274 4.890) 6.689 8.138 ( 0.894 0.344 7.535) 7.596 8.231 ( -1.094 -2.896 6.030) 6.778 8.344 ( -0.639 -5.385 1.964) 5.767 8.393 ( 3.694 -5.081 2.196) 6.655 8.466 ( -0.445 -5.644 -0.839) 5.723 8.543 ( 3.294 2.562 0.098) 4.174 8.599 ( 2.277 -0.201 -4.138) 4.727 8.615 ( -1.154 0.091 0.682) 1.343 8.666 ( -0.422 -3.314 1.392) 3.619 8.761 ( -4.740 0.669 0.976) 4.885 8.830 ( -4.915 -4.563 1.706) 6.921 8.951 ( 0.251 0.728 -2.723) 2.830 8.989 ( 0.464 -2.370 -3.191) 4.002 9.144 ( -0.206 8.553 3.397) 9.205 9.275 ( 3.059 -0.842 1.891) 3.693 9.308 ( -0.422 2.190 3.248) 3.940 9.353 ( 0.637 3.007 1.650) 3.488 9.356 ( -0.865 4.752 6.795) 8.336 9.500 ( 0.589 -5.707 1.606) 5.957 9.578 ( 0.497 2.279 2.703) 3.570 9.656 ( 0.728 -2.200 1.389) 2.701 9.739 ( -3.057 1.667 5.339) 6.374 9.824 ( -2.879 -4.527 0.387) 5.379 9.859 ( -0.322 9.639 -1.605) 9.777 10.013 ( 1.167 -0.853 -1.911) 2.396 10.059 ( -3.731 1.632 0.468) 4.099 10.127 ( 1.027 0.779 -0.469) 1.372 10.165 ( -1.474 -4.234 -1.172) 4.633 10.237 ( -0.872 -1.874 -2.222) 3.035 10.310 ( 7.000 -1.232 1.244) 7.215 10.384 ( -2.562 0.964 -2.584) 3.764 10.478 ( 7.207 -5.302 -1.702) 9.108 10.501 ( -3.572 -6.795 -3.483) 8.429 10.743 ( 1.899 -0.205 -0.761) 2.056 10.759 ( 0.588 1.001 0.168) 1.173 10.802 ( 2.842 2.256 3.735) 5.207 10.868 ( 3.124 -3.543 6.165) 7.766 11.070 ( 0.422 1.955 3.729) 4.231 11.093 ( 0.212 -0.162 4.661) 4.669 11.272 ( 1.862 3.869 1.401) 4.516 11.304 ( -2.220 0.966 -1.498) 2.847 11.363 ( -6.840 2.787 2.776) 7.891 11.417 ( -5.233 -2.610 2.252) 6.266 11.451 ( 0.041 5.096 4.903) 7.072 11.498 ( 1.724 -0.391 3.653) 4.059 11.590 ( -0.334 5.336 8.589) 10.118 11.673 ( -1.219 1.390 6.522) 6.779 11.702 ( -2.604 -1.666 5.714) 6.497 11.745 ( 0.448 -2.779 1.812) 3.347 11.865 ( -2.533 5.621 5.282) 8.118 12.013 ( -3.523 -5.834 4.412) 8.119 12.047 ( 2.190 3.668 0.740) 4.336 12.161 ( 4.914 -6.076 -0.848) 7.860 12.180 ( 3.096 3.509 3.014) 5.566 12.264 ( 4.994 -4.130 1.142) 6.580 12.334 ( 2.327 2.981 0.415) 3.805 12.378 ( 1.997 -0.209 -0.896) 2.199 12.491 ( 4.079 1.629 -2.318) 4.966 12.515 ( 3.828 -0.403 -2.059) 4.366 12.591 ( -0.567 2.251 0.635) 2.407 12.636 ( -2.964 1.056 -0.400) 3.171 12.655 ( 0.735 -1.033 -1.433) 1.913 12.689 ( 1.834 -2.142 -0.339) 2.840 12.822 ( 1.911 2.945 -2.396) 4.251 12.872 ( 1.127 -1.387 -5.047) 5.354 13.009 ( 0.165 -0.413 -0.202) 0.488 13.032 ( -2.612 -3.000 -1.954) 4.432 13.214 ( 0.905 2.685 -12.605) 12.919 13.269 ( 0.424 -2.249 -11.633) 11.857 13.471 ( 1.828 3.227 -10.377) 11.020 13.526 ( 4.930 -2.377 -8.213) 9.870 13.760 ( -8.393 6.685 -0.606) 10.747 13.858 ( -9.188 3.574 -7.612) 12.455 13.880 ( -15.774 0.698 -4.653) 16.460 14.021 ( -8.635 -5.794 -0.565) 10.415 14.308 ( 1.440 8.426 -1.219) 8.634 14.396 ( 2.230 2.309 -0.985) 3.358 14.536 ( 1.435 2.318 -1.503) 3.113 14.626 ( 1.738 -5.914 -1.372) 6.315 14.727 ( 9.543 3.099 -4.165) 10.864 14.853 ( 8.193 -5.916 -5.071) 11.307 15.213 ( 0.047 7.989 -6.010) 9.998 15.415 ( -2.273 -3.503 -2.056) 4.655 15.524 ( 5.569 -1.979 -8.719) 10.533 15.605 ( 3.472 -2.387 -4.926) 6.482 15.762 ( 2.336 -2.777 1.336) 3.867 15.864 ( 4.114 -6.656 2.183) 8.123 16.332 ( -0.904 11.892 -8.202) 14.474 16.512 ( -3.071 -4.056 -9.085) 10.412 16.606 ( 2.244 13.165 4.399) 14.061 16.826 ( 1.817 -5.955 9.939) 11.728 17.518 ( -1.553 3.493 -13.292) 13.831 17.651 ( -1.483 -7.462 -14.122) 16.041 17.738 ( -4.617 6.888 -9.981) 12.976 17.982 ( -6.632 -14.556 -6.291) 17.188 ======================= Grid point 62 (27/45) ======================= q-point: ( 0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 16.312 15.553 14.257) 26.669 2.365 ( 15.189 13.283 14.149) 24.644 2.517 ( 0.805 1.714 10.873) 11.036 2.645 ( 1.486 -6.685 13.298) 14.958 2.655 ( 0.538 -9.561 12.121) 15.447 2.823 ( -13.721 2.579 7.143) 15.683 2.938 ( -7.634 -11.486 12.369) 18.526 3.068 ( -15.122 -12.052 2.839) 19.545 3.496 ( 15.924 20.945 8.466) 27.640 3.688 ( 6.560 5.348 3.246) 9.065 3.784 ( -2.318 7.019 3.227) 8.065 3.820 ( -10.201 7.870 1.847) 13.016 4.062 ( 7.327 -2.248 8.516) 11.456 4.140 ( 8.273 -7.626 5.332) 12.451 4.191 ( -3.969 0.342 3.392) 5.232 4.304 ( -6.325 -2.556 3.022) 7.461 4.340 ( 3.368 -1.606 2.709) 4.611 4.359 ( 4.298 0.575 5.482) 6.990 4.450 ( -3.284 2.351 4.613) 6.132 4.483 ( -5.362 -0.151 6.504) 8.431 4.875 ( 4.312 8.404 8.426) 12.658 4.947 ( -1.908 10.460 9.725) 14.410 5.101 ( 3.213 -7.046 5.526) 9.514 5.181 ( -3.427 -4.706 5.151) 7.774 5.240 ( 2.292 -1.618 4.053) 4.929 5.258 ( 3.218 1.615 -1.421) 3.870 5.309 ( -0.345 0.243 2.817) 2.848 5.389 ( -4.128 -3.090 0.242) 5.162 5.533 ( 2.903 0.586 -1.889) 3.513 5.585 ( 2.777 -4.883 -0.875) 5.685 5.620 ( -4.961 -0.999 2.147) 5.497 5.695 ( -6.016 -7.590 -0.477) 9.696 6.013 ( 2.391 6.827 -0.005) 7.233 6.025 ( 0.098 2.083 4.017) 4.526 6.162 ( -1.349 -1.062 1.581) 2.334 6.208 ( 4.128 -2.569 3.867) 6.212 6.226 ( -3.869 -1.024 -0.554) 4.040 6.259 ( 3.190 -3.109 2.589) 5.152 6.316 ( -3.751 -5.226 1.292) 6.562 6.348 ( -2.873 -4.622 1.548) 5.658 6.676 ( 3.830 3.018 2.517) 5.487 6.726 ( 3.684 1.425 1.734) 4.314 6.797 ( -2.556 1.581 1.690) 3.448 6.850 ( -1.008 2.507 1.497) 3.089 6.919 ( -2.302 0.248 2.494) 3.404 6.994 ( 0.551 -1.046 2.994) 3.219 6.998 ( -2.011 -1.357 2.221) 3.289 7.092 ( -3.433 -3.877 -0.647) 5.219 7.317 ( 6.605 3.246 2.676) 7.831 7.368 ( 8.888 -1.890 -2.506) 9.426 7.406 ( -1.039 4.988 -2.802) 5.814 7.504 ( -1.496 -0.217 -4.328) 4.585 7.524 ( 1.216 5.008 -0.873) 5.227 7.592 ( -5.498 2.083 -2.853) 6.535 7.610 ( 0.906 1.302 -0.936) 1.841 7.653 ( -1.914 -2.415 0.115) 3.083 7.854 ( -0.044 5.241 -3.285) 6.186 7.894 ( -2.039 4.377 -2.273) 5.336 8.009 ( 1.416 -8.311 -5.285) 9.950 8.042 ( -1.240 -8.080 -0.692) 8.204 8.148 ( 1.564 -1.730 10.520) 10.776 8.153 ( 4.690 -0.219 13.012) 13.833 8.203 ( 0.358 2.295 8.067) 8.394 8.324 ( -4.235 -6.894 11.685) 14.213 8.407 ( 1.237 0.066 1.836) 2.215 8.468 ( -3.284 4.886 0.842) 5.947 8.545 ( 1.974 -5.976 -0.606) 6.322 8.585 ( -0.740 0.916 -1.079) 1.597 8.620 ( -0.534 -2.775 -2.267) 3.623 8.659 ( -4.227 1.295 0.324) 4.433 8.697 ( 1.141 -5.780 0.713) 5.935 8.739 ( -2.971 -5.410 -0.117) 6.173 9.033 ( 4.138 1.110 0.318) 4.296 9.052 ( 8.329 -0.417 0.739) 8.372 9.121 ( -2.705 7.506 4.184) 9.009 9.231 ( -6.924 -2.184 3.376) 8.007 9.312 ( 1.342 4.548 -2.084) 5.180 9.349 ( -0.853 7.132 0.020) 7.183 9.413 ( 4.420 -4.256 -0.621) 6.168 9.490 ( -2.166 -4.621 -1.176) 5.237 9.594 ( 1.830 4.513 5.438) 7.300 9.654 ( -2.997 4.488 4.480) 7.014 9.695 ( 1.676 -5.191 5.907) 8.041 9.751 ( -3.273 -5.275 4.134) 7.458 9.892 ( 2.667 7.854 -4.321) 9.352 9.961 ( -3.821 5.220 -3.608) 7.407 10.081 ( 3.102 -5.854 -1.757) 6.854 10.130 ( -1.644 -7.552 -2.531) 8.132 10.161 ( 1.837 4.025 -1.212) 4.587 10.205 ( -2.211 4.930 -1.295) 5.556 10.309 ( -0.986 -3.852 -2.388) 4.638 10.358 ( -4.278 -7.874 -1.721) 9.125 10.560 ( 9.321 2.549 0.246) 9.666 10.654 ( 7.585 -4.031 -0.366) 8.597 10.725 ( -4.422 1.142 2.035) 5.000 10.760 ( -1.550 -1.313 -0.662) 2.136 10.884 ( 5.409 3.560 3.440) 7.332 10.957 ( 5.275 -1.265 6.090) 8.155 11.024 ( -5.885 3.184 1.333) 6.823 11.076 ( -3.784 -0.641 5.349) 6.583 11.224 ( -1.503 4.219 -2.543) 5.150 11.255 ( -3.084 4.043 0.503) 5.110 11.317 ( 0.801 -2.043 0.690) 2.300 11.327 ( -1.121 -3.447 0.340) 3.640 11.471 ( 1.741 5.431 7.031) 9.053 11.517 ( -1.231 2.882 6.484) 7.201 11.552 ( -0.425 -0.323 7.022) 7.042 11.598 ( -4.056 -0.982 5.895) 7.223 11.732 ( 3.867 2.375 4.362) 6.295 11.779 ( 0.888 0.161 2.383) 2.548 11.832 ( 0.137 -2.096 6.383) 6.719 11.910 ( -5.538 -6.377 4.242) 9.451 12.133 ( 4.847 6.199 0.511) 7.885 12.202 ( -0.716 5.095 0.172) 5.148 12.262 ( 2.355 -4.065 -0.273) 4.706 12.293 ( -0.580 -2.171 0.130) 2.251 12.395 ( 4.081 1.648 1.810) 4.758 12.430 ( 2.470 -1.250 1.407) 3.105 12.486 ( -3.247 0.621 -0.325) 3.322 12.510 ( -4.672 -1.558 -0.046) 4.925 12.667 ( 6.744 3.280 0.352) 7.508 12.672 ( 6.554 5.118 -1.323) 8.420 12.721 ( 3.110 0.804 -0.697) 3.287 12.776 ( 0.830 -1.308 1.484) 2.145 12.835 ( 1.304 1.700 -3.039) 3.718 12.870 ( -1.152 -1.887 -5.160) 5.614 12.926 ( -3.673 -2.618 -3.495) 5.707 12.987 ( -4.026 -5.455 -0.734) 6.820 13.288 ( 5.775 1.899 -10.969) 12.541 13.322 ( 5.975 -0.824 -9.952) 11.637 13.465 ( -8.367 4.570 -6.525) 11.552 13.537 ( -12.149 -1.070 -2.859) 12.526 13.600 ( 0.257 1.837 -11.074) 11.228 13.665 ( 7.131 -3.000 -7.184) 10.558 13.716 ( -5.390 4.001 -4.760) 8.229 13.849 ( -8.395 -6.285 -3.637) 11.100 14.362 ( 2.977 7.798 -0.502) 8.363 14.401 ( -0.712 5.158 0.560) 5.237 14.546 ( 0.297 -3.494 -1.033) 3.655 14.587 ( -3.088 -7.459 -1.377) 8.190 14.967 ( 9.413 8.665 -3.371) 13.230 15.025 ( 5.032 6.989 -4.601) 9.764 15.237 ( 2.455 -0.629 -6.246) 6.741 15.344 ( -5.336 -9.246 -4.316) 11.515 15.600 ( 4.413 8.458 -3.502) 10.162 15.660 ( 0.360 -3.388 -4.667) 5.778 15.799 ( 0.875 -5.568 -5.637) 7.971 15.861 ( -4.316 -7.191 -2.535) 8.761 16.420 ( 8.195 10.346 0.355) 13.203 16.566 ( 1.934 4.740 -1.386) 5.304 16.596 ( 2.140 3.019 5.456) 6.593 16.777 ( -6.863 -5.440 8.270) 12.045 17.512 ( 1.853 5.036 -14.441) 15.406 17.596 ( -5.119 6.061 -13.877) 15.985 17.690 ( 3.008 -9.707 -14.671) 17.847 17.818 ( -7.976 -12.655 -11.581) 18.918 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 0.000 0.000 27.396) 27.396 1.871 ( 0.000 0.000 29.481) 29.481 2.672 ( 0.000 0.000 19.282) 19.282 2.762 ( 0.000 0.000 10.382) 10.382 3.123 ( 0.000 0.000 -7.737) 7.737 3.346 ( 0.000 0.000 5.317) 5.317 3.387 ( 0.000 0.000 -2.492) 2.492 3.406 ( 0.000 0.000 3.319) 3.319 3.543 ( 0.000 0.000 14.233) 14.233 3.647 ( 0.000 0.000 11.625) 11.625 3.718 ( 0.000 0.000 3.214) 3.214 3.910 ( 0.000 0.000 4.931) 4.931 3.973 ( 0.000 0.000 -3.429) 3.429 4.066 ( 0.000 0.000 -3.889) 3.889 4.199 ( 0.000 0.000 10.234) 10.234 4.257 ( 0.000 0.000 10.778) 10.778 4.293 ( 0.000 0.000 12.267) 12.267 4.452 ( 0.000 0.000 -8.412) 8.412 4.465 ( 0.000 0.000 -8.032) 8.032 4.662 ( 0.000 0.000 5.987) 5.987 4.745 ( 0.000 0.000 5.367) 5.367 4.909 ( 0.000 0.000 2.484) 2.484 4.942 ( 0.000 0.000 -0.389) 0.389 5.049 ( 0.000 0.000 2.302) 2.302 5.242 ( 0.000 0.000 -5.609) 5.609 5.262 ( 0.000 0.000 0.721) 0.721 5.432 ( 0.000 0.000 -5.179) 5.179 5.479 ( 0.000 0.000 4.634) 4.634 5.572 ( 0.000 0.000 3.299) 3.299 5.659 ( 0.000 0.000 4.884) 4.884 5.697 ( 0.000 0.000 -8.829) 8.829 6.004 ( 0.000 0.000 5.261) 5.261 6.013 ( 0.000 0.000 2.772) 2.772 6.186 ( 0.000 0.000 1.548) 1.548 6.189 ( 0.000 0.000 -8.605) 8.605 6.193 ( 0.000 0.000 4.298) 4.298 6.379 ( 0.000 0.000 9.384) 9.384 6.429 ( 0.000 0.000 5.261) 5.261 6.437 ( 0.000 0.000 6.939) 6.939 6.468 ( 0.000 0.000 5.844) 5.844 6.719 ( 0.000 0.000 3.319) 3.319 6.726 ( 0.000 0.000 0.552) 0.552 6.942 ( 0.000 0.000 3.162) 3.162 6.994 ( 0.000 0.000 -5.681) 5.681 7.018 ( 0.000 0.000 -7.057) 7.057 7.042 ( 0.000 0.000 8.401) 8.401 7.103 ( 0.000 0.000 5.192) 5.192 7.142 ( 0.000 0.000 1.182) 1.182 7.188 ( 0.000 0.000 13.841) 13.841 7.361 ( 0.000 0.000 0.735) 0.735 7.396 ( 0.000 0.000 2.007) 2.007 7.511 ( 0.000 0.000 -0.821) 0.821 7.570 ( 0.000 0.000 3.201) 3.201 7.616 ( 0.000 0.000 -2.897) 2.897 7.642 ( 0.000 0.000 3.935) 3.935 7.708 ( 0.000 0.000 -6.586) 6.586 7.845 ( 0.000 0.000 -2.129) 2.129 7.872 ( 0.000 0.000 4.966) 4.966 8.057 ( 0.000 0.000 -0.976) 0.976 8.105 ( 0.000 0.000 3.159) 3.159 8.127 ( 0.000 0.000 -11.260) 11.260 8.127 ( 0.000 0.000 4.850) 4.850 8.209 ( 0.000 0.000 -0.516) 0.516 8.394 ( 0.000 0.000 0.221) 0.221 8.469 ( 0.000 0.000 -5.093) 5.093 8.471 ( 0.000 0.000 1.755) 1.755 8.612 ( 0.000 0.000 -1.042) 1.042 8.684 ( 0.000 0.000 6.155) 6.155 8.704 ( 0.000 0.000 2.090) 2.090 8.855 ( 0.000 0.000 6.599) 6.599 8.891 ( 0.000 0.000 4.424) 4.424 8.973 ( 0.000 0.000 -7.523) 7.523 8.997 ( 0.000 0.000 6.622) 6.622 8.999 ( 0.000 0.000 6.278) 6.278 9.079 ( 0.000 0.000 10.557) 10.557 9.093 ( 0.000 0.000 2.198) 2.198 9.213 ( 0.000 0.000 7.050) 7.050 9.274 ( 0.000 0.000 -0.707) 0.707 9.339 ( 0.000 0.000 0.740) 0.740 9.560 ( 0.000 0.000 -2.591) 2.591 9.576 ( 0.000 0.000 -7.064) 7.064 9.612 ( 0.000 0.000 -6.042) 6.042 9.739 ( 0.000 0.000 9.420) 9.420 9.836 ( 0.000 0.000 -2.883) 2.883 9.988 ( 0.000 0.000 4.747) 4.747 10.133 ( 0.000 0.000 4.386) 4.386 10.153 ( 0.000 0.000 -16.247) 16.247 10.164 ( 0.000 0.000 4.677) 4.677 10.197 ( 0.000 0.000 8.822) 8.822 10.329 ( 0.000 0.000 5.596) 5.596 10.423 ( 0.000 0.000 -4.278) 4.278 10.568 ( 0.000 0.000 2.386) 2.386 10.620 ( 0.000 0.000 14.150) 14.150 10.656 ( 0.000 0.000 1.088) 1.088 10.777 ( 0.000 0.000 12.365) 12.365 10.814 ( 0.000 0.000 -2.829) 2.829 10.890 ( 0.000 0.000 -9.283) 9.283 10.930 ( 0.000 0.000 -7.442) 7.442 10.959 ( 0.000 0.000 -0.459) 0.459 11.055 ( 0.000 0.000 -7.177) 7.177 11.185 ( 0.000 0.000 2.171) 2.171 11.209 ( 0.000 0.000 2.447) 2.447 11.302 ( 0.000 0.000 4.673) 4.673 11.387 ( 0.000 0.000 -3.233) 3.233 11.402 ( 0.000 0.000 -0.800) 0.800 11.409 ( 0.000 0.000 9.018) 9.018 11.594 ( 0.000 0.000 6.415) 6.415 11.729 ( 0.000 0.000 -1.373) 1.373 11.805 ( 0.000 0.000 8.069) 8.069 11.858 ( 0.000 0.000 1.219) 1.219 11.911 ( 0.000 0.000 1.907) 1.907 11.982 ( 0.000 0.000 6.288) 6.288 12.143 ( 0.000 0.000 -1.252) 1.252 12.162 ( 0.000 0.000 -2.783) 2.783 12.191 ( 0.000 0.000 -2.449) 2.449 12.257 ( 0.000 0.000 4.482) 4.482 12.293 ( 0.000 0.000 -3.260) 3.260 12.327 ( 0.000 0.000 -2.601) 2.601 12.361 ( 0.000 0.000 -2.862) 2.862 12.448 ( 0.000 0.000 4.642) 4.642 12.556 ( 0.000 0.000 -3.460) 3.460 12.568 ( 0.000 0.000 -7.054) 7.054 12.617 ( 0.000 0.000 -7.952) 7.952 12.740 ( 0.000 0.000 7.599) 7.599 12.786 ( 0.000 0.000 -8.807) 8.807 12.816 ( 0.000 0.000 -4.374) 4.374 12.831 ( 0.000 0.000 7.776) 7.776 13.063 ( 0.000 0.000 4.758) 4.758 13.079 ( 0.000 0.000 -11.320) 11.320 13.172 ( 0.000 0.000 -4.921) 4.921 13.232 ( 0.000 0.000 -0.059) 0.059 13.414 ( 0.000 0.000 -5.797) 5.797 13.496 ( 0.000 0.000 -11.315) 11.315 13.753 ( 0.000 0.000 4.856) 4.856 13.759 ( 0.000 0.000 -9.300) 9.300 13.987 ( 0.000 0.000 -4.657) 4.657 14.071 ( 0.000 0.000 10.680) 10.680 14.178 ( 0.000 0.000 -9.665) 9.665 14.269 ( 0.000 0.000 2.618) 2.618 14.581 ( 0.000 0.000 -5.254) 5.254 15.037 ( 0.000 0.000 9.175) 9.175 15.090 ( 0.000 0.000 -10.320) 10.320 15.284 ( 0.000 0.000 -1.430) 1.430 15.315 ( 0.000 0.000 -4.397) 4.397 15.325 ( 0.000 0.000 1.997) 1.997 15.453 ( 0.000 0.000 -0.333) 0.333 15.673 ( 0.000 0.000 -13.439) 13.439 15.863 ( 0.000 0.000 -5.273) 5.273 16.068 ( 0.000 0.000 -6.909) 6.909 16.287 ( 0.000 0.000 10.281) 10.281 16.308 ( 0.000 0.000 -16.799) 16.799 16.857 ( 0.000 0.000 2.017) 2.017 17.301 ( 0.000 0.000 -9.379) 9.379 17.504 ( 0.000 0.000 -10.968) 10.968 17.779 ( 0.000 0.000 1.298) 1.298 18.424 ( 0.000 0.000 -9.980) 9.980 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 19.393 0.000 21.962) 29.299 1.985 ( 10.467 0.000 26.771) 28.744 2.750 ( 7.842 0.000 18.898) 20.461 2.828 ( 4.331 0.000 12.028) 12.784 3.036 ( -10.503 0.000 -1.179) 10.569 3.092 ( -12.008 0.000 0.712) 12.029 3.369 ( -1.889 0.000 1.718) 2.553 3.432 ( -5.176 0.000 11.970) 13.042 3.549 ( 2.313 0.000 -1.436) 2.722 3.621 ( -1.446 0.000 9.147) 9.261 3.704 ( -0.140 0.000 5.205) 5.206 3.919 ( -6.036 0.000 -1.476) 6.214 3.952 ( 1.761 0.000 4.120) 4.480 4.137 ( 6.044 0.000 0.989) 6.124 4.259 ( 5.944 0.000 12.986) 14.282 4.269 ( -6.549 0.000 -5.922) 8.830 4.348 ( 3.631 0.000 2.852) 4.617 4.392 ( 8.206 0.000 9.948) 12.896 4.571 ( 4.037 0.000 -0.605) 4.082 4.661 ( -0.516 0.000 7.506) 7.524 4.777 ( 0.995 0.000 3.376) 3.520 4.886 ( -2.709 0.000 3.799) 4.666 4.976 ( 2.931 0.000 1.998) 3.548 5.082 ( 2.975 0.000 -1.334) 3.260 5.203 ( -1.208 0.000 -0.250) 1.234 5.275 ( 0.474 0.000 -4.987) 5.009 5.426 ( -3.966 0.000 4.108) 5.710 5.438 ( 0.567 0.000 -5.054) 5.085 5.532 ( -3.083 0.000 2.495) 3.966 5.677 ( -2.446 0.000 -8.977) 9.305 5.719 ( 4.842 0.000 4.349) 6.509 5.932 ( -0.876 0.000 6.745) 6.802 6.073 ( 0.244 0.000 -0.330) 0.410 6.176 ( 0.793 0.000 3.109) 3.209 6.227 ( 3.469 0.000 -7.195) 7.988 6.233 ( 1.623 0.000 1.503) 2.212 6.330 ( -4.923 0.000 7.918) 9.323 6.426 ( 0.044 0.000 5.457) 5.457 6.462 ( 1.402 0.000 4.838) 5.037 6.473 ( 0.030 0.000 4.936) 4.936 6.674 ( -3.353 0.000 -0.511) 3.392 6.735 ( 1.636 0.000 2.578) 3.054 6.888 ( -4.820 0.000 -1.331) 5.001 6.913 ( -2.733 0.000 1.690) 3.213 6.956 ( -4.667 0.000 -4.054) 6.182 7.034 ( -5.749 0.000 0.880) 5.816 7.109 ( -1.217 0.000 1.688) 2.081 7.159 ( -2.490 0.000 9.888) 10.197 7.224 ( -9.162 0.000 -0.640) 9.185 7.266 ( 10.082 0.000 1.642) 10.215 7.420 ( 3.391 0.000 4.678) 5.778 7.442 ( -2.335 0.000 -2.191) 3.202 7.553 ( 0.243 0.000 1.988) 2.003 7.577 ( -3.377 0.000 9.383) 9.972 7.636 ( 2.265 0.000 0.932) 2.450 7.767 ( -2.229 0.000 -0.658) 2.325 7.907 ( 5.381 0.000 8.558) 10.109 7.933 ( 4.443 0.000 0.108) 4.445 8.061 ( 0.307 0.000 -0.517) 0.601 8.093 ( -1.906 0.000 -8.655) 8.862 8.156 ( 1.849 0.000 2.461) 3.078 8.199 ( -1.586 0.000 -2.564) 3.015 8.222 ( 8.016 0.000 1.123) 8.094 8.410 ( 3.694 0.000 -2.018) 4.209 8.421 ( -3.592 0.000 -3.618) 5.098 8.482 ( -1.921 0.000 -5.035) 5.389 8.652 ( -2.390 0.000 7.187) 7.574 8.659 ( 5.845 0.000 1.590) 6.057 8.748 ( 3.012 0.000 1.382) 3.314 8.872 ( -0.166 0.000 -2.962) 2.967 8.927 ( 2.371 0.000 10.470) 10.735 8.938 ( -0.208 0.000 6.149) 6.153 8.989 ( 1.648 0.000 -3.051) 3.468 9.003 ( -2.991 0.000 2.087) 3.647 9.040 ( -0.081 0.000 7.543) 7.543 9.179 ( -5.252 0.000 1.542) 5.473 9.193 ( 5.844 0.000 9.460) 11.119 9.279 ( 0.813 0.000 5.556) 5.615 9.342 ( 0.805 0.000 -0.161) 0.821 9.476 ( -6.456 0.000 -3.505) 7.346 9.566 ( -1.631 0.000 -5.274) 5.520 9.605 ( -0.699 0.000 -4.060) 4.120 9.824 ( 0.243 0.000 -0.675) 0.718 9.825 ( 7.796 0.000 9.085) 11.972 9.993 ( -0.597 0.000 3.016) 3.074 10.116 ( -3.393 0.000 4.212) 5.409 10.139 ( 0.314 0.000 1.425) 1.459 10.170 ( -2.340 0.000 7.954) 8.291 10.197 ( 3.559 0.000 -13.580) 14.038 10.308 ( -0.856 0.000 6.611) 6.666 10.470 ( 3.341 0.000 -4.840) 5.881 10.520 ( -7.423 0.000 13.791) 15.662 10.580 ( 1.402 0.000 2.008) 2.449 10.666 ( 0.367 0.000 -1.056) 1.118 10.784 ( -1.875 0.000 -6.614) 6.875 10.817 ( 1.942 0.000 10.147) 10.332 10.852 ( -3.154 0.000 -5.061) 5.964 10.884 ( -0.559 0.000 -1.788) 1.873 11.005 ( -1.236 0.000 -5.203) 5.348 11.005 ( -3.611 0.000 -1.779) 4.025 11.127 ( -2.325 0.000 -4.007) 4.633 11.220 ( -1.516 0.000 0.700) 1.669 11.325 ( -4.899 0.000 5.451) 7.329 11.367 ( -3.944 0.000 2.982) 4.944 11.406 ( 8.120 0.000 2.410) 8.470 11.459 ( 7.414 0.000 -1.398) 7.545 11.623 ( 0.691 0.000 4.554) 4.606 11.691 ( -0.899 0.000 6.080) 6.146 11.802 ( -1.082 0.000 7.204) 7.284 11.880 ( 2.000 0.000 -3.445) 3.983 11.932 ( -3.892 0.000 3.423) 5.184 11.958 ( 2.385 0.000 3.141) 3.944 12.128 ( -1.428 0.000 5.387) 5.573 12.202 ( 2.572 0.000 -3.951) 4.714 12.238 ( 4.329 0.000 0.369) 4.345 12.281 ( 1.455 0.000 0.674) 1.604 12.300 ( 1.010 0.000 -0.338) 1.065 12.370 ( 3.494 0.000 -2.800) 4.478 12.397 ( 1.363 0.000 2.950) 3.250 12.492 ( 0.565 0.000 -8.497) 8.516 12.495 ( -3.106 0.000 -3.115) 4.399 12.531 ( 2.935 0.000 -1.380) 3.243 12.681 ( -0.243 0.000 4.319) 4.326 12.718 ( 3.889 0.000 -8.649) 9.483 12.796 ( -0.483 0.000 -1.990) 2.048 12.842 ( 3.117 0.000 -1.254) 3.360 12.885 ( 2.790 0.000 0.595) 2.853 13.004 ( -5.839 0.000 -8.248) 10.106 13.100 ( 3.162 0.000 3.758) 4.911 13.209 ( 2.243 0.000 -4.634) 5.148 13.223 ( -0.516 0.000 -2.178) 2.238 13.360 ( -3.807 0.000 -5.807) 6.944 13.573 ( 3.293 0.000 -9.250) 9.819 13.588 ( -7.969 0.000 -4.803) 9.305 13.856 ( -4.826 0.000 -7.747) 9.127 13.897 ( 5.784 0.000 2.372) 6.252 14.124 ( 4.160 0.000 10.422) 11.222 14.262 ( 2.285 0.000 -12.947) 13.147 14.360 ( 5.540 0.000 3.063) 6.331 14.460 ( -9.814 0.000 0.200) 9.816 14.816 ( -9.426 0.000 2.222) 9.684 15.039 ( -0.991 0.000 -8.882) 8.937 15.277 ( -0.655 0.000 0.193) 0.683 15.325 ( 3.155 0.000 -2.755) 4.189 15.507 ( 2.077 0.000 1.010) 2.310 15.618 ( 7.990 0.000 -3.876) 8.881 15.761 ( 13.325 0.000 -5.372) 14.367 15.852 ( -0.279 0.000 -7.732) 7.737 16.043 ( -2.322 0.000 -7.605) 7.952 16.170 ( -10.107 0.000 -15.051) 18.130 16.406 ( 10.432 0.000 8.941) 13.739 16.920 ( 3.231 0.000 0.788) 3.326 17.272 ( -2.298 0.000 -9.248) 9.530 17.508 ( 1.330 0.000 -9.736) 9.826 17.680 ( -8.485 0.000 -1.918) 8.699 18.286 ( -12.163 0.000 -9.423) 15.386 ======================= Grid point 77 (30/45) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 17.649 0.000 20.512) 27.060 2.356 ( 17.777 0.000 16.198) 24.050 2.687 ( -14.327 0.000 14.497) 20.382 2.691 ( -19.655 0.000 12.413) 23.247 3.018 ( 15.467 0.000 6.270) 16.690 3.131 ( 13.291 0.000 4.935) 14.178 3.264 ( -8.203 0.000 -0.358) 8.211 3.436 ( 4.223 0.000 5.158) 6.666 3.470 ( -12.047 0.000 3.010) 12.417 3.550 ( -5.349 0.000 7.090) 8.882 3.706 ( 0.145 0.000 4.667) 4.669 3.753 ( -5.769 0.000 4.078) 7.064 4.011 ( 3.983 0.000 1.862) 4.397 4.108 ( -5.198 0.000 -3.085) 6.044 4.306 ( 6.267 0.000 1.717) 6.498 4.392 ( -1.055 0.000 4.697) 4.814 4.429 ( 9.144 0.000 13.708) 16.477 4.571 ( 2.678 0.000 7.122) 7.609 4.622 ( 1.445 0.000 11.606) 11.695 4.650 ( 3.866 0.000 4.176) 5.691 4.739 ( -4.044 0.000 4.143) 5.789 4.781 ( -7.128 0.000 6.133) 9.404 5.055 ( 4.026 0.000 2.008) 4.499 5.118 ( -1.067 0.000 -1.531) 1.866 5.223 ( 2.742 0.000 -1.287) 3.029 5.277 ( -1.202 0.000 -4.665) 4.817 5.387 ( 1.487 0.000 0.819) 1.697 5.455 ( -3.946 0.000 0.309) 3.958 5.474 ( 3.764 0.000 -5.996) 7.079 5.587 ( -5.755 0.000 -7.799) 9.693 5.876 ( 10.611 0.000 3.691) 11.235 5.968 ( 3.277 0.000 4.140) 5.280 6.041 ( -2.747 0.000 1.017) 2.929 6.140 ( -12.210 0.000 3.763) 12.777 6.215 ( 2.649 0.000 1.520) 3.054 6.253 ( -0.088 0.000 0.468) 0.476 6.323 ( 4.992 0.000 -4.479) 6.707 6.427 ( 0.519 0.000 3.784) 3.820 6.429 ( -4.419 0.000 -1.370) 4.627 6.463 ( -1.799 0.000 3.091) 3.576 6.672 ( 3.628 0.000 0.170) 3.632 6.778 ( -5.461 0.000 -1.989) 5.812 6.790 ( 4.732 0.000 1.547) 4.978 6.874 ( -0.797 0.000 2.385) 2.514 6.905 ( -4.329 0.000 0.834) 4.409 6.921 ( 1.276 0.000 -0.072) 1.278 6.959 ( -8.473 0.000 0.288) 8.478 7.032 ( -7.160 0.000 -1.439) 7.303 7.222 ( 5.237 0.000 3.386) 6.236 7.350 ( -6.261 0.000 0.581) 6.287 7.452 ( 6.458 0.000 3.263) 7.236 7.500 ( 1.663 0.000 6.084) 6.308 7.612 ( 4.448 0.000 1.822) 4.807 7.620 ( 5.454 0.000 7.613) 9.365 7.666 ( -0.024 0.000 0.005) 0.024 7.710 ( -2.602 0.000 3.286) 4.191 7.944 ( 0.485 0.000 10.519) 10.530 7.974 ( 0.481 0.000 1.633) 1.702 8.013 ( -5.798 0.000 4.456) 7.312 8.024 ( -4.172 0.000 3.294) 5.316 8.221 ( 4.019 0.000 -0.504) 4.050 8.229 ( 5.251 0.000 -5.700) 7.750 8.291 ( -1.854 0.000 -0.683) 1.976 8.345 ( -4.458 0.000 -4.973) 6.679 8.507 ( 4.472 0.000 -6.924) 8.243 8.515 ( 3.694 0.000 -4.635) 5.927 8.636 ( 2.310 0.000 6.197) 6.613 8.734 ( -5.557 0.000 -1.422) 5.736 8.809 ( 7.469 0.000 -2.810) 7.980 8.879 ( 5.028 0.000 2.592) 5.657 8.939 ( -3.388 0.000 -1.682) 3.783 8.967 ( 2.560 0.000 9.705) 10.037 8.967 ( 2.247 0.000 5.889) 6.303 9.019 ( -1.567 0.000 2.538) 2.983 9.030 ( -6.936 0.000 3.425) 7.735 9.113 ( -4.413 0.000 10.691) 11.566 9.158 ( 2.056 0.000 4.930) 5.342 9.285 ( -5.979 0.000 -0.848) 6.039 9.337 ( 5.945 0.000 1.933) 6.252 9.483 ( -5.700 0.000 -2.806) 6.354 9.483 ( 4.852 0.000 0.873) 4.930 9.576 ( -2.692 0.000 0.154) 2.697 9.873 ( 3.898 0.000 0.223) 3.905 9.950 ( -3.054 0.000 1.058) 3.232 10.026 ( 9.565 0.000 6.360) 11.486 10.074 ( -0.077 0.000 3.278) 3.278 10.111 ( -2.912 0.000 5.489) 6.213 10.137 ( -1.062 0.000 -1.280) 1.663 10.249 ( 1.138 0.000 4.078) 4.234 10.339 ( -3.344 0.000 5.974) 6.846 10.362 ( 1.507 0.000 4.124) 4.391 10.491 ( -4.046 0.000 -6.023) 7.256 10.622 ( 2.537 0.000 -2.086) 3.285 10.668 ( -0.742 0.000 -5.409) 5.459 10.764 ( -0.261 0.000 -4.159) 4.168 10.784 ( -2.232 0.000 0.574) 2.304 10.844 ( 3.216 0.000 6.884) 7.598 10.894 ( 1.224 0.000 -3.276) 3.497 10.940 ( -3.252 0.000 1.474) 3.570 10.945 ( -3.607 0.000 -7.024) 7.896 11.105 ( 0.798 0.000 -2.365) 2.496 11.163 ( -3.943 0.000 1.959) 4.403 11.235 ( -0.505 0.000 -1.888) 1.954 11.289 ( -4.006 0.000 0.857) 4.097 11.585 ( 8.154 0.000 2.192) 8.443 11.637 ( 1.406 0.000 5.579) 5.753 11.656 ( 9.359 0.000 -1.151) 9.429 11.673 ( -1.550 0.000 8.485) 8.626 11.734 ( -5.068 0.000 6.098) 7.929 11.829 ( -6.201 0.000 2.362) 6.635 11.937 ( 2.836 0.000 -1.128) 3.053 11.976 ( -0.630 0.000 2.384) 2.466 12.123 ( 1.607 0.000 7.599) 7.767 12.199 ( -4.482 0.000 5.565) 7.146 12.303 ( 0.907 0.000 -0.846) 1.240 12.309 ( 5.191 0.000 -3.238) 6.118 12.316 ( -0.054 0.000 0.646) 0.648 12.415 ( -4.355 0.000 -4.302) 6.121 12.433 ( 1.639 0.000 -3.247) 3.637 12.452 ( -0.976 0.000 -2.541) 2.722 12.523 ( 8.897 0.000 1.980) 9.115 12.662 ( 0.504 0.000 1.216) 1.317 12.698 ( 2.811 0.000 2.519) 3.774 12.759 ( -1.605 0.000 -4.853) 5.111 12.773 ( 1.007 0.000 -11.301) 11.346 12.866 ( -5.276 0.000 -8.554) 10.050 12.956 ( 8.046 0.000 1.614) 8.206 12.989 ( 6.489 0.000 -1.426) 6.644 13.114 ( -4.747 0.000 2.806) 5.514 13.140 ( -6.182 0.000 -3.340) 7.027 13.303 ( 5.135 0.000 -5.327) 7.399 13.333 ( 4.007 0.000 -5.715) 6.980 13.429 ( -6.901 0.000 -6.082) 9.199 13.484 ( -8.463 0.000 -5.014) 9.837 13.966 ( 11.499 0.000 -15.405) 19.223 14.017 ( 6.036 0.000 6.434) 8.822 14.156 ( -5.385 0.000 11.001) 12.248 14.194 ( -8.359 0.000 -16.547) 18.539 14.287 ( 0.944 0.000 2.890) 3.041 14.382 ( -4.939 0.000 9.582) 10.780 14.816 ( 8.537 0.000 -5.879) 10.365 15.014 ( -6.970 0.000 -5.299) 8.756 15.338 ( 5.943 0.000 4.515) 7.463 15.385 ( 9.915 0.000 -9.246) 13.557 15.472 ( -5.258 0.000 4.758) 7.092 15.656 ( -10.260 0.000 -8.589) 13.381 15.887 ( 3.614 0.000 -10.610) 11.209 15.972 ( 7.847 0.000 -1.177) 7.934 15.974 ( -4.060 0.000 -9.314) 10.160 16.065 ( -0.216 0.000 -8.548) 8.550 16.682 ( 13.823 0.000 5.735) 14.966 16.899 ( -5.895 0.000 1.033) 5.985 17.254 ( 2.427 0.000 -7.816) 8.184 17.414 ( -11.247 0.000 -0.516) 11.259 17.675 ( 10.874 0.000 -14.154) 17.849 17.974 ( -16.000 0.000 -10.271) 19.013 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 0.000 10.788 23.959) 26.275 1.955 ( 0.000 8.386 24.004) 25.427 2.660 ( 0.000 -6.248 1.594) 6.448 2.918 ( 0.000 17.525 25.768) 31.163 3.108 ( 0.000 -4.595 -10.253) 11.236 3.138 ( 0.000 -15.980 9.878) 18.786 3.352 ( 0.000 -3.717 1.443) 3.988 3.420 ( 0.000 6.540 7.382) 9.862 3.600 ( 0.000 -6.135 0.174) 6.138 3.602 ( 0.000 -2.795 7.963) 8.439 3.708 ( 0.000 10.156 7.318) 12.518 3.926 ( 0.000 -1.225 5.713) 5.843 4.031 ( 0.000 3.625 2.729) 4.538 4.113 ( 0.000 2.026 -3.028) 3.643 4.211 ( 0.000 2.806 6.835) 7.388 4.228 ( 0.000 -1.560 12.228) 12.327 4.406 ( 0.000 -0.734 -4.631) 4.689 4.440 ( 0.000 9.518 11.949) 15.277 4.535 ( 0.000 3.936 -8.807) 9.646 4.658 ( 0.000 -0.077 6.199) 6.200 4.851 ( 0.000 -4.627 3.133) 5.587 4.882 ( 0.000 11.832 5.655) 13.114 5.008 ( 0.000 5.989 -0.834) 6.047 5.100 ( 0.000 4.139 1.982) 4.589 5.213 ( 0.000 -4.072 0.400) 4.092 5.247 ( 0.000 0.430 -4.861) 4.880 5.387 ( 0.000 -2.455 -3.156) 3.999 5.483 ( 0.000 -1.580 5.849) 6.058 5.563 ( 0.000 -2.086 1.935) 2.845 5.678 ( 0.000 -1.611 -6.566) 6.760 5.716 ( 0.000 3.516 1.909) 4.001 5.981 ( 0.000 -3.203 4.025) 5.144 6.025 ( 0.000 1.836 2.928) 3.456 6.144 ( 0.000 -2.005 -5.055) 5.438 6.173 ( 0.000 -0.885 4.106) 4.200 6.239 ( 0.000 2.837 1.609) 3.262 6.356 ( 0.000 -0.560 8.661) 8.679 6.384 ( 0.000 -4.997 5.913) 7.742 6.434 ( 0.000 -1.135 6.219) 6.322 6.451 ( 0.000 -0.991 4.604) 4.709 6.682 ( 0.000 1.994 -0.342) 2.023 6.790 ( 0.000 1.840 6.054) 6.327 6.881 ( 0.000 -5.217 -2.783) 5.913 6.960 ( 0.000 -8.948 5.093) 10.296 6.977 ( 0.000 -1.369 -3.609) 3.860 7.016 ( 0.000 1.913 0.799) 2.073 7.094 ( 0.000 1.743 3.580) 3.982 7.134 ( 0.000 -1.677 7.764) 7.943 7.261 ( 0.000 -4.618 3.382) 5.724 7.330 ( 0.000 4.114 7.258) 8.343 7.423 ( 0.000 6.594 1.519) 6.767 7.491 ( 0.000 -7.937 -5.370) 9.583 7.515 ( 0.000 1.858 -2.513) 3.126 7.613 ( 0.000 4.231 1.458) 4.475 7.651 ( 0.000 -4.262 -5.163) 6.695 7.786 ( 0.000 4.643 -0.770) 4.707 7.794 ( 0.000 -9.287 5.633) 10.862 7.874 ( 0.000 -0.919 -0.693) 1.151 7.939 ( 0.000 2.412 4.799) 5.371 8.037 ( 0.000 -1.606 -0.479) 1.676 8.126 ( 0.000 -5.480 -1.933) 5.811 8.193 ( 0.000 3.500 -8.870) 9.536 8.215 ( 0.000 0.383 0.333) 0.508 8.338 ( 0.000 -3.145 -2.782) 4.199 8.447 ( 0.000 -0.829 6.057) 6.114 8.513 ( 0.000 1.128 0.125) 1.135 8.583 ( 0.000 -0.542 -3.446) 3.489 8.681 ( 0.000 -3.904 3.655) 5.348 8.739 ( 0.000 -5.001 0.931) 5.087 8.826 ( 0.000 2.620 6.022) 6.568 8.891 ( 0.000 -5.651 2.275) 6.091 8.941 ( 0.000 -0.084 7.595) 7.596 8.980 ( 0.000 -0.566 -0.109) 0.577 9.047 ( 0.000 -3.323 6.184) 7.020 9.053 ( 0.000 1.834 3.787) 4.207 9.096 ( 0.000 6.759 -3.310) 7.526 9.231 ( 0.000 5.679 10.549) 11.981 9.340 ( 0.000 1.811 -0.823) 1.989 9.425 ( 0.000 7.243 5.077) 8.845 9.538 ( 0.000 -0.742 -5.424) 5.475 9.597 ( 0.000 2.209 -2.946) 3.682 9.652 ( 0.000 0.397 0.494) 0.634 9.702 ( 0.000 1.215 5.817) 5.943 9.840 ( 0.000 0.545 -3.770) 3.809 10.027 ( 0.000 -5.774 -3.875) 6.953 10.035 ( 0.000 4.439 5.934) 7.411 10.102 ( 0.000 -2.001 10.256) 10.449 10.217 ( 0.000 -2.001 0.790) 2.152 10.243 ( 0.000 0.684 -2.417) 2.512 10.347 ( 0.000 1.135 2.769) 2.992 10.354 ( 0.000 -6.052 -3.189) 6.841 10.394 ( 0.000 -11.544 6.397) 13.198 10.497 ( 0.000 -4.828 -2.403) 5.393 10.664 ( 0.000 -10.574 5.025) 11.707 10.738 ( 0.000 0.842 2.846) 2.968 10.746 ( 0.000 -4.261 0.647) 4.310 10.818 ( 0.000 -2.738 -5.085) 5.775 10.941 ( 0.000 -1.589 -3.311) 3.673 11.020 ( 0.000 5.022 -8.039) 9.479 11.059 ( 0.000 1.487 -0.272) 1.511 11.188 ( 0.000 -0.558 0.093) 0.565 11.234 ( 0.000 -0.161 -4.138) 4.141 11.397 ( 0.000 10.234 6.634) 12.196 11.436 ( 0.000 1.995 5.284) 5.648 11.441 ( 0.000 4.670 0.460) 4.693 11.540 ( 0.000 7.813 -2.475) 8.196 11.634 ( 0.000 4.200 9.405) 10.301 11.663 ( 0.000 -3.614 1.476) 3.903 11.847 ( 0.000 1.529 5.442) 5.653 11.872 ( 0.000 0.941 1.607) 1.862 11.939 ( 0.000 2.910 3.938) 4.897 12.006 ( 0.000 2.588 4.722) 5.385 12.138 ( 0.000 -2.220 -2.664) 3.468 12.145 ( 0.000 -0.415 0.284) 0.503 12.213 ( 0.000 1.766 0.725) 1.909 12.256 ( 0.000 -1.790 1.298) 2.211 12.279 ( 0.000 1.260 0.480) 1.348 12.364 ( 0.000 2.781 -1.989) 3.419 12.391 ( 0.000 2.101 -2.421) 3.206 12.411 ( 0.000 -3.369 3.668) 4.980 12.566 ( 0.000 1.479 -3.968) 4.235 12.599 ( 0.000 2.232 -5.589) 6.018 12.624 ( 0.000 0.330 -4.467) 4.480 12.745 ( 0.000 0.688 7.389) 7.421 12.758 ( 0.000 -2.188 -8.132) 8.421 12.827 ( 0.000 0.938 -4.883) 4.973 12.830 ( 0.000 -0.190 3.760) 3.765 13.005 ( 0.000 -4.171 4.948) 6.472 13.076 ( 0.000 -0.462 -9.751) 9.762 13.153 ( 0.000 -1.484 -3.780) 4.061 13.251 ( 0.000 1.532 -1.969) 2.495 13.375 ( 0.000 -2.929 -6.784) 7.389 13.601 ( 0.000 8.478 -14.339) 16.657 13.804 ( 0.000 5.493 7.061) 8.946 13.829 ( 0.000 5.137 -9.640) 10.923 14.066 ( 0.000 6.399 -5.339) 8.334 14.140 ( 0.000 4.517 4.184) 6.157 14.181 ( 0.000 -0.407 -4.176) 4.196 14.321 ( 0.000 6.548 1.744) 6.776 14.632 ( 0.000 4.520 -4.386) 6.298 14.852 ( 0.000 -12.947 4.736) 13.786 14.974 ( 0.000 -17.331 0.266) 17.333 15.131 ( 0.000 2.439 -11.319) 11.579 15.281 ( 0.000 -4.166 2.351) 4.784 15.405 ( 0.000 4.876 -1.412) 5.076 15.597 ( 0.000 -1.646 4.683) 4.964 15.780 ( 0.000 -0.530 -7.936) 7.953 15.794 ( 0.000 9.963 -14.555) 17.639 15.940 ( 0.000 -9.326 -5.245) 10.699 16.281 ( 0.000 -2.268 -16.329) 16.486 16.435 ( 0.000 11.423 6.943) 13.368 16.953 ( 0.000 5.593 1.204) 5.722 17.293 ( 0.000 -0.215 -8.768) 8.770 17.488 ( 0.000 0.028 -10.529) 10.529 17.704 ( 0.000 -6.610 0.820) 6.661 18.286 ( 0.000 -12.216 -7.895) 14.545 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 14.738 6.747 22.456) 27.695 2.083 ( 12.624 9.450 19.821) 25.329 2.732 ( 5.432 -6.568 3.998) 9.415 2.945 ( 0.460 10.746 16.341) 19.563 3.027 ( -4.440 -0.369 3.855) 5.891 3.169 ( -10.319 4.733 2.402) 11.604 3.184 ( 1.799 -10.603 8.264) 13.563 3.440 ( -7.890 -4.069 1.268) 8.967 3.519 ( -0.352 -3.027 6.716) 7.375 3.562 ( -0.600 -1.318 5.794) 5.973 3.722 ( 0.799 6.536 5.205) 8.394 3.928 ( -4.555 2.412 1.927) 5.503 4.087 ( 3.658 5.460 2.015) 6.874 4.141 ( 4.072 -1.092 -0.483) 4.244 4.251 ( 4.399 0.583 9.719) 10.684 4.276 ( -3.360 -2.022 -0.469) 3.950 4.335 ( 4.593 1.666 6.729) 8.315 4.451 ( 2.188 6.094 4.757) 8.034 4.627 ( -0.599 0.127 4.609) 4.650 4.702 ( 6.844 5.841 3.330) 9.594 4.799 ( -4.021 -3.401 4.278) 6.785 4.919 ( 1.738 10.211 8.301) 13.274 5.063 ( 3.579 6.532 -1.837) 7.672 5.103 ( 0.985 1.987 -0.171) 2.225 5.182 ( -1.445 -2.123 -0.165) 2.573 5.276 ( 1.941 0.577 -5.050) 5.441 5.373 ( -1.576 -2.771 -1.825) 3.673 5.466 ( -1.389 0.310 3.795) 4.053 5.544 ( -1.590 -0.885 0.714) 1.955 5.638 ( -2.128 -2.745 -5.302) 6.338 5.767 ( 3.690 2.581 1.408) 4.718 5.901 ( -3.434 -1.706 7.822) 8.711 6.024 ( -1.327 -4.762 -0.066) 4.944 6.130 ( 0.468 -2.506 -1.649) 3.036 6.232 ( 2.067 -0.557 3.480) 4.085 6.271 ( 0.781 1.582 0.253) 1.783 6.332 ( -1.603 1.588 4.958) 5.448 6.383 ( -1.007 -6.444 6.150) 8.964 6.410 ( -0.715 -1.253 4.991) 5.196 6.466 ( 0.906 -0.630 4.289) 4.429 6.630 ( -3.488 1.180 -1.193) 3.871 6.784 ( -0.580 1.316 4.688) 4.904 6.855 ( -1.510 -1.997 0.347) 2.527 6.941 ( -2.318 -3.389 -1.872) 4.513 6.949 ( -3.282 0.012 -2.332) 4.026 7.023 ( 1.478 -1.907 1.463) 2.822 7.050 ( -3.934 1.915 0.739) 4.437 7.183 ( 0.582 -2.326 5.273) 5.793 7.258 ( -5.970 0.664 -2.737) 6.601 7.307 ( 1.741 -0.004 5.145) 5.431 7.376 ( 3.656 2.974 8.240) 9.493 7.469 ( -0.330 0.291 -2.643) 2.679 7.494 ( -0.557 -1.177 1.173) 1.752 7.589 ( -3.639 4.080 0.788) 5.524 7.632 ( -2.358 -2.978 1.931) 4.261 7.692 ( -1.287 -5.292 -1.710) 5.709 7.886 ( 1.661 -5.467 1.984) 6.048 7.962 ( 2.887 1.742 4.244) 5.421 7.997 ( 5.492 -7.511 -1.441) 9.416 8.066 ( 2.480 0.336 0.724) 2.606 8.121 ( 1.525 3.760 2.062) 4.552 8.174 ( -0.602 -1.646 -5.693) 5.957 8.299 ( 5.517 2.114 -3.966) 7.116 8.391 ( 2.811 -1.494 -3.333) 4.609 8.465 ( -0.686 0.907 2.366) 2.625 8.490 ( 0.008 1.049 -2.158) 2.399 8.564 ( -0.419 -1.771 2.484) 3.080 8.703 ( 0.153 -3.098 6.518) 7.218 8.735 ( 2.051 -0.922 0.736) 2.366 8.806 ( -0.293 -4.496 6.274) 7.725 8.884 ( -4.970 -1.228 2.805) 5.838 8.908 ( 2.854 -3.497 4.756) 6.557 8.970 ( -2.608 -1.594 3.982) 5.020 9.048 ( 2.755 -1.590 2.836) 4.261 9.070 ( -0.214 4.220 -0.316) 4.237 9.195 ( 5.343 4.471 0.213) 6.970 9.217 ( -0.877 3.118 8.829) 9.404 9.333 ( -0.691 3.628 0.856) 3.791 9.404 ( -2.523 4.152 3.013) 5.717 9.518 ( -2.614 1.811 -4.268) 5.323 9.542 ( -2.476 2.618 -1.661) 3.968 9.667 ( 0.621 3.340 0.763) 3.482 9.734 ( 4.179 -3.928 5.801) 8.158 9.843 ( -0.452 1.566 -0.766) 1.801 10.025 ( -0.622 -4.742 3.336) 5.832 10.046 ( -0.339 2.513 2.243) 3.385 10.089 ( -0.852 -2.210 5.882) 6.341 10.205 ( -0.290 -2.604 -0.546) 2.676 10.231 ( -1.231 -1.352 0.184) 1.838 10.308 ( -0.934 -5.114 1.238) 5.344 10.327 ( -3.390 -3.470 2.685) 5.544 10.431 ( 3.458 -5.240 -0.286) 6.285 10.482 ( -1.026 -5.185 -2.238) 5.740 10.648 ( -0.694 -4.441 1.769) 4.831 10.736 ( 2.130 -2.828 0.195) 3.545 10.762 ( -1.048 -5.015 -3.706) 6.324 10.854 ( 2.886 -4.578 -1.123) 5.528 10.957 ( 0.850 1.784 0.290) 1.997 10.970 ( -3.759 8.009 -4.706) 10.021 11.060 ( -1.646 1.558 -4.095) 4.680 11.167 ( -1.540 1.581 -1.961) 2.953 11.251 ( 0.285 0.459 -3.872) 3.909 11.357 ( -5.438 2.145 4.373) 7.301 11.416 ( -0.796 7.287 4.290) 8.493 11.467 ( 2.811 1.341 1.774) 3.585 11.518 ( 0.818 6.846 1.191) 6.997 11.611 ( -0.141 -0.545 3.611) 3.654 11.721 ( 2.549 2.967 8.055) 8.955 11.818 ( -1.170 1.380 6.442) 6.692 11.857 ( -1.067 -1.455 1.929) 2.641 11.960 ( 0.203 1.657 2.387) 2.913 12.007 ( 0.638 3.351 1.503) 3.727 12.142 ( -1.349 1.373 3.910) 4.358 12.194 ( 2.751 -2.812 1.950) 4.391 12.214 ( 1.833 0.562 -0.440) 1.967 12.289 ( 1.102 0.616 0.440) 1.337 12.313 ( 4.071 0.566 -1.709) 4.451 12.378 ( 1.023 -0.233 0.750) 1.290 12.410 ( 2.734 1.938 -0.649) 3.413 12.479 ( 3.093 -0.933 -6.274) 7.057 12.526 ( -1.903 2.361 -2.588) 3.987 12.552 ( -0.136 2.053 -1.884) 2.790 12.672 ( 0.269 -1.273 0.947) 1.609 12.718 ( 2.792 -0.207 -4.259) 5.097 12.801 ( -0.065 0.276 -1.127) 1.162 12.823 ( 1.965 -0.881 0.399) 2.190 12.895 ( 3.796 1.138 -2.519) 4.696 13.016 ( -4.549 0.293 -4.685) 6.536 13.048 ( 3.925 -2.761 0.248) 4.805 13.184 ( 0.207 -2.349 -2.549) 3.473 13.252 ( 1.197 2.071 -3.513) 4.250 13.388 ( 0.272 0.860 -8.400) 8.448 13.550 ( -4.612 1.392 -10.650) 11.689 13.668 ( -7.384 5.722 -2.090) 9.573 13.816 ( -5.493 -3.103 -3.793) 7.361 13.976 ( -1.088 4.033 -3.153) 5.234 14.171 ( -0.220 4.403 -0.118) 4.410 14.296 ( 7.942 5.129 1.360) 9.551 14.414 ( 3.356 4.658 1.491) 5.931 14.549 ( -4.977 6.469 -1.568) 8.312 14.790 ( 0.050 -3.191 2.690) 4.174 15.014 ( 0.163 -4.166 -5.408) 6.828 15.123 ( -1.648 -12.374 2.366) 12.706 15.235 ( 3.367 -1.562 -8.263) 9.058 15.471 ( -0.534 2.461 -4.002) 4.728 15.670 ( 4.677 -9.880 -3.126) 11.369 15.752 ( 0.420 1.126 -10.057) 10.128 15.896 ( -4.318 -6.958 -8.609) 11.882 15.999 ( 14.332 12.498 -0.346) 19.019 16.233 ( -2.663 2.359 -13.510) 13.971 16.489 ( 5.894 7.901 7.788) 12.563 17.004 ( 2.788 5.411 0.637) 6.120 17.262 ( -2.394 -0.242 -8.539) 8.872 17.462 ( -1.588 -3.066 -9.702) 10.298 17.611 ( -7.739 -5.994 -2.827) 10.189 18.159 ( -11.255 -11.307 -7.940) 17.820 ======================= Grid point 82 (33/45) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 16.898 5.248 18.134) 25.337 2.435 ( 17.441 7.166 14.821) 23.984 2.684 ( -13.411 1.538 14.038) 19.475 2.769 ( -13.946 4.310 8.313) 16.799 3.024 ( 3.632 -5.324 1.136) 6.544 3.113 ( 1.724 -3.722 6.130) 7.376 3.223 ( 3.661 2.759 7.480) 8.774 3.328 ( -1.767 -9.415 -1.228) 9.658 3.530 ( 1.927 -4.121 7.580) 8.841 3.596 ( 4.092 5.072 5.156) 8.310 3.670 ( -6.377 7.285 6.645) 11.743 3.738 ( -10.578 4.768 6.292) 13.199 4.138 ( 2.288 5.936 -2.138) 6.712 4.188 ( -2.491 3.496 -4.226) 6.024 4.287 ( 7.581 -2.593 2.534) 8.404 4.400 ( 2.332 0.415 10.626) 10.887 4.425 ( 3.243 -0.077 4.351) 5.427 4.521 ( 6.457 -1.121 8.596) 10.810 4.557 ( -4.710 -1.533 9.338) 10.571 4.681 ( -6.868 -3.037 7.096) 10.331 4.845 ( 5.624 11.150 7.102) 14.367 4.925 ( -1.709 10.939 8.302) 13.839 5.100 ( 1.470 3.196 0.405) 3.541 5.134 ( -0.782 1.356 -2.481) 2.934 5.196 ( 3.696 -1.092 -1.356) 4.086 5.288 ( -3.172 1.000 -4.066) 5.253 5.353 ( 2.229 -2.931 -1.851) 4.122 5.422 ( -2.953 -0.025 0.633) 3.021 5.532 ( 1.080 1.064 -2.739) 3.131 5.583 ( -3.118 -0.903 -5.136) 6.075 5.886 ( 4.477 -6.012 5.111) 9.072 5.914 ( 7.891 2.340 4.824) 9.540 5.968 ( -3.767 -7.005 2.913) 8.470 6.128 ( -7.340 0.181 0.959) 7.405 6.190 ( 0.404 -3.903 4.054) 5.642 6.256 ( -2.787 -0.951 1.535) 3.321 6.319 ( 2.861 -0.083 -0.074) 2.863 6.380 ( 0.518 -2.594 0.702) 2.736 6.406 ( -1.457 -1.434 2.586) 3.297 6.441 ( -2.700 -1.378 1.953) 3.606 6.631 ( 4.570 -0.125 -0.395) 4.588 6.769 ( -4.430 -0.767 2.621) 5.204 6.806 ( -0.847 -0.877 1.437) 1.885 6.848 ( -2.575 4.347 0.394) 5.068 6.927 ( 0.203 0.683 -1.314) 1.495 6.985 ( -3.183 0.599 -1.040) 3.402 7.033 ( -0.918 0.295 -3.065) 3.213 7.042 ( -4.027 2.027 -4.007) 6.032 7.278 ( 3.450 4.346 3.838) 6.747 7.363 ( -3.336 3.094 1.210) 4.708 7.418 ( 4.050 -3.245 3.883) 6.482 7.476 ( 0.402 -2.016 4.721) 5.149 7.526 ( 2.378 -4.144 3.270) 5.790 7.582 ( -0.967 -7.160 -1.450) 7.370 7.606 ( 2.716 0.051 -0.401) 2.746 7.661 ( -1.201 -0.723 4.114) 4.346 7.898 ( 0.340 -5.897 4.994) 7.735 7.932 ( -2.633 -3.383 5.364) 6.866 8.083 ( -0.343 -2.288 -0.747) 2.432 8.099 ( -1.799 -1.086 -4.002) 4.520 8.141 ( 5.639 3.553 -0.552) 6.687 8.259 ( 5.591 2.409 0.509) 6.109 8.297 ( -6.355 0.795 -0.682) 6.441 8.366 ( -3.011 4.492 0.667) 5.449 8.499 ( 4.717 -0.772 -1.877) 5.136 8.543 ( 1.795 1.193 0.509) 2.214 8.612 ( 5.513 -0.554 3.014) 6.308 8.713 ( -3.126 -2.394 2.522) 4.676 8.776 ( 3.470 -2.638 1.753) 4.698 8.801 ( 0.129 -9.455 11.047) 14.541 8.852 ( 0.886 -4.723 7.202) 8.658 8.903 ( -3.673 -4.044 4.161) 6.867 8.989 ( 4.065 1.655 -0.230) 4.395 9.046 ( -0.902 5.483 -2.384) 6.046 9.110 ( 2.651 -2.474 1.785) 4.042 9.158 ( -3.670 5.717 -1.223) 6.903 9.204 ( -2.893 5.089 10.326) 11.870 9.256 ( -6.531 2.106 0.402) 6.874 9.391 ( 3.912 2.647 -1.727) 5.029 9.487 ( -3.685 1.400 -0.897) 4.043 9.577 ( 6.085 4.843 2.204) 8.084 9.658 ( -1.722 6.007 2.438) 6.708 9.821 ( 2.255 -3.913 3.628) 5.793 9.840 ( 0.733 -3.827 -1.114) 4.052 9.996 ( -1.579 -6.255 7.366) 9.792 10.005 ( -2.393 -1.680 2.409) 3.788 10.097 ( 2.324 -1.259 2.562) 3.681 10.176 ( -3.987 -2.044 2.495) 5.128 10.209 ( 0.121 -5.741 2.422) 6.232 10.234 ( -2.567 -3.759 2.277) 5.089 10.370 ( 4.294 -1.902 -3.083) 5.618 10.445 ( -2.494 -3.859 -3.503) 5.778 10.550 ( 7.243 -3.856 -1.913) 8.425 10.650 ( -0.139 -1.023 -1.995) 2.246 10.726 ( -0.752 -1.465 -0.043) 1.648 10.787 ( -2.495 -2.963 0.295) 3.885 10.845 ( -2.048 3.648 -6.064) 7.367 10.887 ( -2.329 -1.888 -6.581) 7.232 11.002 ( 3.779 2.641 0.945) 4.707 11.036 ( 1.754 7.542 -0.451) 7.756 11.128 ( -2.130 1.609 -1.847) 3.246 11.191 ( -5.938 2.483 1.668) 6.649 11.285 ( 0.233 1.981 -3.929) 4.407 11.342 ( -4.391 3.298 -0.721) 5.539 11.548 ( 3.848 -0.951 6.748) 7.826 11.578 ( 1.434 1.298 4.516) 4.913 11.673 ( 5.662 0.004 5.185) 7.678 11.736 ( -0.534 1.920 7.349) 7.615 11.786 ( -1.549 2.452 3.976) 4.922 11.823 ( -2.662 0.953 3.931) 4.842 11.981 ( 1.530 2.371 -0.547) 2.875 12.006 ( -0.735 2.110 1.556) 2.723 12.124 ( 0.404 0.869 6.744) 6.812 12.166 ( -3.008 -1.903 6.902) 7.766 12.292 ( 2.892 -0.027 -1.454) 3.237 12.319 ( 0.557 0.057 0.364) 0.668 12.345 ( 2.035 2.685 -1.609) 3.733 12.415 ( -2.751 0.995 -3.820) 4.812 12.459 ( 2.538 0.273 -2.177) 3.355 12.494 ( -1.634 2.544 -2.501) 3.924 12.534 ( 7.066 1.266 -0.837) 7.227 12.635 ( 1.352 -0.716 0.806) 1.729 12.710 ( 3.174 -1.889 -4.722) 5.995 12.747 ( -1.583 2.247 0.162) 2.753 12.782 ( 0.820 -0.267 -8.013) 8.060 12.868 ( -2.725 -0.282 -4.105) 4.935 12.939 ( 4.282 -1.260 3.937) 5.952 13.013 ( 5.796 1.584 -1.012) 6.093 13.110 ( -5.143 -0.998 -2.244) 5.699 13.137 ( 0.719 0.366 -2.376) 2.510 13.268 ( 0.004 0.395 -6.336) 6.348 13.376 ( -3.930 -0.581 -9.085) 9.916 13.426 ( -0.776 2.279 -6.202) 6.653 13.531 ( -6.274 3.565 -1.456) 7.361 13.787 ( 3.746 -10.042 -6.212) 12.388 13.903 ( -5.959 -8.716 -3.958) 11.276 14.230 ( 6.147 8.504 0.815) 10.524 14.348 ( -2.877 5.265 1.970) 6.315 14.441 ( 0.186 10.261 6.789) 12.305 14.473 ( -3.052 10.100 0.041) 10.551 14.874 ( 7.392 3.693 -4.359) 9.343 15.018 ( -4.164 -2.808 -2.462) 5.593 15.137 ( 7.085 -9.119 -0.216) 11.550 15.333 ( -9.513 -3.694 -1.622) 10.334 15.416 ( 12.038 -3.094 -10.996) 16.595 15.686 ( -9.748 -6.800 -13.604) 18.065 15.767 ( -0.468 -6.438 -8.196) 10.433 15.791 ( 0.313 -6.144 -8.127) 10.193 16.206 ( 6.452 13.398 1.053) 14.908 16.275 ( 2.098 15.000 -2.501) 15.351 16.704 ( 14.087 1.494 6.032) 15.396 16.963 ( -7.892 4.878 2.143) 9.523 17.232 ( 0.965 -1.151 -8.495) 8.627 17.352 ( -9.470 -5.194 -2.957) 11.199 17.591 ( 9.210 -7.402 -13.994) 18.315 17.867 ( -15.067 -9.632 -9.671) 20.330 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 0.000 14.660 15.739) 21.509 2.209 ( 0.000 13.016 13.257) 18.578 2.477 ( 0.000 -8.329 7.909) 11.486 2.696 ( 0.000 -21.054 7.082) 22.213 3.087 ( 0.000 0.521 1.873) 1.944 3.145 ( 0.000 -3.004 10.084) 10.522 3.386 ( 0.000 9.723 3.637) 10.381 3.491 ( 0.000 -2.361 1.506) 2.800 3.603 ( 0.000 8.558 4.208) 9.537 3.645 ( 0.000 7.414 6.803) 10.062 3.840 ( 0.000 -5.627 8.402) 10.112 3.861 ( 0.000 -0.304 4.943) 4.952 4.029 ( 0.000 -1.202 8.536) 8.620 4.093 ( 0.000 -3.452 4.853) 5.956 4.252 ( 0.000 1.943 6.576) 6.857 4.301 ( 0.000 -3.739 4.314) 5.709 4.369 ( 0.000 10.505 0.898) 10.543 4.543 ( 0.000 -4.149 -4.793) 6.340 4.676 ( 0.000 2.046 5.691) 6.047 4.737 ( 0.000 3.754 7.429) 8.324 4.760 ( 0.000 7.092 6.006) 9.294 5.021 ( 0.000 -7.866 2.634) 8.295 5.149 ( 0.000 6.744 -5.965) 9.003 5.200 ( 0.000 4.022 1.699) 4.366 5.240 ( 0.000 12.136 8.384) 14.750 5.252 ( 0.000 0.862 -1.803) 1.999 5.376 ( 0.000 -7.482 7.350) 10.488 5.391 ( 0.000 4.675 -4.596) 6.556 5.458 ( 0.000 -7.710 1.295) 7.818 5.589 ( 0.000 -8.836 -3.986) 9.693 5.763 ( 0.000 1.987 0.301) 2.010 5.847 ( 0.000 -6.930 -0.397) 6.941 6.083 ( 0.000 2.225 4.648) 5.154 6.123 ( 0.000 -1.338 3.528) 3.773 6.222 ( 0.000 5.882 3.863) 7.037 6.292 ( 0.000 -0.606 2.972) 3.033 6.309 ( 0.000 2.191 4.075) 4.626 6.355 ( 0.000 -0.744 4.753) 4.811 6.398 ( 0.000 -1.589 4.821) 5.076 6.417 ( 0.000 -2.538 3.065) 3.979 6.733 ( 0.000 0.448 -2.764) 2.800 6.772 ( 0.000 -4.572 -1.634) 4.855 6.828 ( 0.000 0.803 6.749) 6.797 6.851 ( 0.000 3.149 4.210) 5.258 6.887 ( 0.000 -4.801 -2.427) 5.379 6.984 ( 0.000 -6.975 6.612) 9.611 7.122 ( 0.000 1.704 3.356) 3.764 7.152 ( 0.000 3.160 3.562) 4.762 7.239 ( 0.000 1.900 7.943) 8.167 7.347 ( 0.000 -1.838 4.947) 5.277 7.417 ( 0.000 1.824 -6.746) 6.988 7.486 ( 0.000 -5.396 0.310) 5.405 7.556 ( 0.000 -2.863 -2.628) 3.887 7.566 ( 0.000 -1.403 -4.150) 4.380 7.630 ( 0.000 7.844 -1.781) 8.044 7.782 ( 0.000 -4.089 -4.684) 6.217 7.817 ( 0.000 4.426 3.768) 5.813 7.857 ( 0.000 4.187 -8.204) 9.211 7.915 ( 0.000 -8.791 -3.091) 9.318 8.013 ( 0.000 -5.543 -3.511) 6.562 8.078 ( 0.000 8.628 4.668) 9.810 8.237 ( 0.000 -6.272 -0.897) 6.335 8.272 ( 0.000 6.914 2.596) 7.385 8.317 ( 0.000 6.324 -2.329) 6.739 8.447 ( 0.000 -0.461 5.939) 5.957 8.516 ( 0.000 -5.980 4.343) 7.391 8.532 ( 0.000 -3.775 8.136) 8.969 8.548 ( 0.000 -2.495 0.634) 2.575 8.643 ( 0.000 -2.885 -0.127) 2.888 8.701 ( 0.000 -7.781 1.473) 7.920 8.849 ( 0.000 1.055 -0.195) 1.073 8.890 ( 0.000 -2.637 3.005) 3.998 8.984 ( 0.000 0.867 7.121) 7.174 9.005 ( 0.000 -0.971 7.442) 7.505 9.217 ( 0.000 8.412 -0.344) 8.419 9.237 ( 0.000 5.927 -1.775) 6.187 9.365 ( 0.000 0.143 -1.840) 1.845 9.393 ( 0.000 1.472 -0.846) 1.698 9.492 ( 0.000 1.050 3.104) 3.277 9.514 ( 0.000 2.914 8.862) 9.329 9.604 ( 0.000 -0.270 -2.619) 2.633 9.654 ( 0.000 -2.633 6.025) 6.575 9.867 ( 0.000 4.186 -1.460) 4.433 9.893 ( 0.000 11.588 1.902) 11.743 9.965 ( 0.000 0.646 -2.372) 2.458 9.998 ( 0.000 -7.115 11.178) 13.250 10.121 ( 0.000 -3.371 -3.985) 5.220 10.162 ( 0.000 -7.502 -0.083) 7.503 10.173 ( 0.000 5.416 5.424) 7.665 10.208 ( 0.000 -4.210 0.431) 4.232 10.220 ( 0.000 -4.795 2.325) 5.329 10.376 ( 0.000 -9.640 -0.747) 9.669 10.380 ( 0.000 2.341 -1.406) 2.730 10.459 ( 0.000 -5.964 -1.069) 6.059 10.686 ( 0.000 -1.121 -1.647) 1.992 10.687 ( 0.000 -0.829 -2.570) 2.700 10.862 ( 0.000 1.856 2.333) 2.981 10.886 ( 0.000 -2.048 0.298) 2.070 11.084 ( 0.000 1.739 -8.470) 8.647 11.100 ( 0.000 0.854 -1.716) 1.917 11.175 ( 0.000 0.277 -6.139) 6.145 11.207 ( 0.000 -2.155 -10.463) 10.683 11.496 ( 0.000 3.849 3.544) 5.232 11.539 ( 0.000 3.495 4.365) 5.592 11.553 ( 0.000 2.315 5.335) 5.816 11.586 ( 0.000 -3.678 3.721) 5.231 11.703 ( 0.000 6.834 1.829) 7.074 11.732 ( 0.000 3.354 8.949) 9.556 11.878 ( 0.000 2.594 2.572) 3.653 11.899 ( 0.000 1.918 4.297) 4.706 11.989 ( 0.000 -0.012 4.037) 4.037 12.020 ( 0.000 -3.788 -3.133) 4.916 12.115 ( 0.000 1.512 4.975) 5.200 12.124 ( 0.000 -0.198 3.847) 3.852 12.231 ( 0.000 -0.251 4.970) 4.977 12.241 ( 0.000 0.092 4.728) 4.728 12.306 ( 0.000 0.694 -1.254) 1.433 12.330 ( 0.000 -3.026 0.627) 3.090 12.415 ( 0.000 1.776 -1.496) 2.323 12.427 ( 0.000 0.805 -1.637) 1.825 12.604 ( 0.000 1.449 -0.510) 1.536 12.622 ( 0.000 -0.480 0.035) 0.481 12.651 ( 0.000 2.790 -6.215) 6.813 12.708 ( 0.000 -2.484 -6.835) 7.272 12.779 ( 0.000 2.539 5.407) 5.974 12.821 ( 0.000 -0.910 0.361) 0.979 12.851 ( 0.000 1.467 -4.832) 5.050 12.909 ( 0.000 -4.294 1.668) 4.607 13.087 ( 0.000 1.468 -6.242) 6.413 13.121 ( 0.000 -1.547 -3.675) 3.987 13.278 ( 0.000 1.136 -5.233) 5.355 13.314 ( 0.000 -2.492 -6.903) 7.339 13.792 ( 0.000 8.575 -16.930) 18.978 13.900 ( 0.000 -0.407 -14.942) 14.948 13.975 ( 0.000 9.496 8.482) 12.732 14.131 ( 0.000 -4.556 6.607) 8.025 14.202 ( 0.000 5.337 -7.486) 9.193 14.214 ( 0.000 3.168 -7.245) 7.907 14.535 ( 0.000 8.337 6.099) 10.330 14.589 ( 0.000 -8.925 3.033) 9.427 14.651 ( 0.000 -8.064 -1.590) 8.220 14.723 ( 0.000 -0.062 0.920) 0.922 15.182 ( 0.000 -2.254 -2.707) 3.523 15.199 ( 0.000 1.378 -7.729) 7.851 15.440 ( 0.000 -5.277 -1.825) 5.584 15.462 ( 0.000 -1.483 -3.931) 4.201 15.774 ( 0.000 -2.122 1.355) 2.518 15.803 ( 0.000 -1.364 1.391) 1.948 16.040 ( 0.000 10.610 -17.728) 20.660 16.209 ( 0.000 -5.237 -20.011) 20.685 16.704 ( 0.000 13.333 4.698) 14.137 16.940 ( 0.000 -7.519 1.073) 7.595 17.330 ( 0.000 4.634 -7.336) 8.677 17.478 ( 0.000 -7.283 -6.970) 10.080 17.661 ( 0.000 10.258 -2.671) 10.600 17.971 ( 0.000 -16.496 -5.001) 17.238 ======================= Grid point 86 (35/45) ======================= q-point: ( 0.20 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 10.440 12.580 15.388) 22.451 2.341 ( 11.608 11.976 11.690) 20.367 2.548 ( 6.128 -8.137 8.356) 13.176 2.762 ( 5.622 -18.402 7.058) 20.495 3.012 ( -6.182 2.699 5.152) 8.488 3.115 ( -3.593 -5.520 7.539) 10.011 3.331 ( -8.117 3.758 -0.756) 8.977 3.394 ( -9.687 -3.065 4.141) 10.972 3.530 ( -0.790 14.135 9.808) 17.222 3.659 ( 2.056 4.499 4.766) 6.869 3.847 ( 2.256 2.745 6.518) 7.424 3.917 ( 2.449 -4.895 4.794) 7.276 4.092 ( 3.861 -1.377 5.741) 7.054 4.127 ( 3.054 -2.095 3.358) 4.999 4.278 ( -2.173 4.708 -0.271) 5.192 4.321 ( 4.442 3.287 7.681) 9.462 4.369 ( 2.029 1.539 4.672) 5.321 4.481 ( -3.033 -4.070 -0.779) 5.135 4.643 ( -2.708 2.290 6.816) 7.683 4.710 ( -3.235 -3.866 5.682) 7.596 4.893 ( 9.352 10.578 6.607) 15.589 5.062 ( 2.524 -4.120 2.428) 5.407 5.160 ( 0.352 3.997 -1.551) 4.302 5.204 ( -1.956 5.991 3.931) 7.428 5.226 ( 2.492 4.885 0.087) 5.485 5.290 ( 2.189 5.738 3.399) 7.019 5.375 ( -1.150 0.650 -3.608) 3.842 5.402 ( 1.397 -2.744 3.904) 4.972 5.455 ( 0.706 -6.628 -0.240) 6.669 5.560 ( -2.213 -6.232 -1.889) 6.878 5.760 ( -0.697 -0.928 2.257) 2.538 5.823 ( -1.849 -7.291 2.185) 7.833 6.004 ( -5.090 4.786 1.922) 7.246 6.081 ( -1.444 -2.431 1.430) 3.168 6.243 ( 1.728 1.054 5.450) 5.814 6.275 ( -0.929 -1.619 4.105) 4.509 6.301 ( -2.915 1.655 3.780) 5.053 6.361 ( -0.618 -0.981 3.449) 3.639 6.392 ( -0.028 -0.028 3.700) 3.701 6.425 ( -0.577 -3.065 3.453) 4.653 6.710 ( -2.188 4.642 -0.030) 5.132 6.778 ( -0.380 -1.785 4.945) 5.271 6.822 ( 0.269 0.101 -0.304) 0.418 6.866 ( 1.860 -2.241 -3.075) 4.235 6.910 ( 1.638 -0.155 -0.182) 1.655 7.007 ( 1.204 -5.996 3.927) 7.268 7.084 ( -2.593 0.699 0.345) 2.708 7.097 ( -4.368 -0.936 2.764) 5.253 7.273 ( 2.035 4.175 5.178) 6.956 7.337 ( -1.280 2.237 0.389) 2.607 7.418 ( 1.608 -0.798 -1.834) 2.566 7.452 ( -2.804 -6.463 1.462) 7.195 7.516 ( -1.862 2.351 -1.156) 3.214 7.568 ( -1.207 -1.148 -4.196) 4.515 7.617 ( -1.080 5.787 -2.002) 6.218 7.747 ( -2.324 -0.018 -4.488) 5.054 7.781 ( -1.840 -0.815 1.962) 2.810 7.842 ( 0.904 -6.453 -3.446) 7.372 7.926 ( -1.151 -1.291 -3.425) 3.837 8.026 ( 1.973 -4.622 -0.950) 5.114 8.169 ( 5.955 5.563 3.417) 8.837 8.285 ( 2.789 -4.302 1.264) 5.280 8.311 ( 2.126 8.734 3.072) 9.500 8.367 ( 4.552 1.985 -2.717) 5.661 8.464 ( 2.110 -1.220 6.030) 6.504 8.528 ( 1.257 -2.811 4.535) 5.482 8.545 ( 2.246 1.651 1.803) 3.320 8.596 ( 1.490 -2.694 5.594) 6.385 8.641 ( 1.106 -5.410 3.018) 6.293 8.686 ( -1.261 -8.028 0.548) 8.145 8.864 ( 0.995 2.425 3.159) 4.105 8.893 ( -5.481 1.058 9.059) 10.641 8.935 ( 1.004 -1.611 5.218) 5.552 8.981 ( 0.503 -3.812 3.311) 5.074 9.214 ( -0.233 7.606 0.517) 7.627 9.281 ( 2.900 2.029 -1.179) 3.731 9.347 ( -4.068 5.986 1.757) 7.448 9.390 ( 2.015 2.078 -1.149) 3.114 9.427 ( -5.970 -0.929 0.889) 6.107 9.487 ( -1.001 -3.816 -0.662) 4.000 9.636 ( 3.052 4.442 3.044) 6.189 9.727 ( 3.327 -1.273 6.866) 7.735 9.807 ( -1.670 8.656 -0.864) 8.858 9.871 ( -2.395 3.598 -1.202) 4.486 9.956 ( -2.817 -1.237 10.225) 10.678 9.981 ( -1.211 -5.997 -0.273) 6.124 10.075 ( -1.647 -5.098 -0.277) 5.365 10.117 ( -2.791 -2.752 -0.963) 4.037 10.139 ( -3.656 -1.528 4.385) 5.910 10.221 ( -0.229 -1.895 1.601) 2.491 10.321 ( 4.604 -2.073 -1.441) 5.251 10.343 ( 0.409 2.053 -0.013) 2.094 10.401 ( -0.675 -4.326 -6.172) 7.567 10.467 ( 4.398 -8.676 1.452) 9.835 10.698 ( 1.088 0.009 -2.578) 2.798 10.717 ( 1.904 -1.616 -3.277) 4.120 10.848 ( 0.454 3.703 -1.017) 3.867 10.936 ( 2.149 -3.704 0.057) 4.283 11.095 ( 1.826 2.562 -4.154) 5.210 11.105 ( -1.225 3.988 -4.167) 5.896 11.164 ( -0.771 -0.788 -4.760) 4.886 11.218 ( 0.770 -3.550 -9.393) 10.071 11.416 ( -6.503 3.248 2.985) 7.858 11.463 ( -6.493 -0.743 2.771) 7.099 11.566 ( 1.234 3.684 5.522) 6.752 11.606 ( 2.366 -0.126 5.844) 6.306 11.707 ( 0.243 9.248 1.786) 9.422 11.786 ( 3.297 1.720 7.971) 8.796 11.835 ( -2.620 0.179 5.225) 5.848 11.839 ( -3.512 0.405 5.863) 6.846 11.985 ( -0.466 -0.514 5.112) 5.158 12.011 ( -0.573 -2.794 -2.084) 3.532 12.140 ( 1.059 0.370 7.379) 7.464 12.188 ( 3.073 -2.285 3.420) 5.134 12.230 ( 0.965 4.294 2.317) 4.974 12.290 ( 2.547 -0.956 1.624) 3.169 12.337 ( 4.599 1.632 -2.161) 5.337 12.369 ( 2.081 -1.064 -0.596) 2.412 12.443 ( 2.699 1.190 -2.567) 3.910 12.465 ( 3.281 -0.618 -3.145) 4.587 12.571 ( -2.850 1.831 -2.984) 4.514 12.598 ( -1.810 0.459 -4.150) 4.551 12.647 ( 0.823 0.858 1.545) 1.949 12.695 ( 2.447 -2.093 0.239) 3.229 12.805 ( 0.227 0.679 1.488) 1.651 12.821 ( 0.135 -0.248 -0.099) 0.299 12.927 ( 5.342 1.581 -4.489) 7.154 12.965 ( 3.472 -2.461 -1.270) 4.441 13.070 ( -1.037 2.503 -2.846) 3.930 13.128 ( -0.744 -2.858 -1.693) 3.405 13.297 ( 2.679 2.553 -6.822) 7.761 13.360 ( 4.489 -2.940 -8.490) 10.044 13.630 ( -12.090 4.977 -11.302) 17.282 13.726 ( -12.752 -3.771 -10.042) 16.663 13.834 ( -9.045 7.929 1.059) 12.075 13.977 ( -10.085 -4.173 -4.613) 11.849 14.314 ( 5.302 9.041 2.583) 10.795 14.426 ( 12.123 2.787 3.515) 12.926 14.546 ( -2.602 7.140 3.486) 8.360 14.609 ( -0.261 -2.745 -0.006) 2.757 14.690 ( 10.207 -3.604 -0.467) 10.835 14.800 ( 4.561 -10.267 -0.488) 11.245 15.091 ( -0.896 8.072 -5.713) 9.930 15.308 ( 0.257 7.537 -8.613) 11.448 15.367 ( 0.137 -15.390 -5.017) 16.188 15.493 ( 0.005 -6.281 -5.727) 8.500 15.709 ( -4.581 3.180 -7.801) 9.589 15.835 ( -2.509 -4.734 -7.789) 9.454 16.192 ( 13.197 7.085 -2.722) 15.225 16.280 ( 9.426 -0.061 -9.138) 13.129 16.720 ( 1.078 13.568 4.499) 14.335 16.982 ( 3.110 -8.916 1.394) 9.545 17.291 ( -2.998 3.524 -7.972) 9.217 17.413 ( -5.528 -6.324 -8.117) 11.681 17.571 ( -7.955 9.289 -5.218) 13.296 17.863 ( -9.651 -15.664 -5.947) 19.335 ======================= Grid point 87 (36/45) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 15.268 10.105 12.458) 22.146 2.630 ( 13.461 9.919 11.184) 20.117 2.694 ( 5.409 -3.149 7.584) 9.834 2.857 ( -0.993 -9.333 7.109) 11.774 2.862 ( -7.165 5.433 8.589) 12.435 2.983 ( -5.519 -5.292 8.254) 11.251 3.097 ( -10.679 -6.437 0.463) 12.477 3.152 ( -8.949 -9.913 7.007) 15.081 3.660 ( 10.423 12.410 7.365) 17.801 3.747 ( 5.955 5.187 2.968) 8.437 3.840 ( -3.782 6.882 3.002) 8.407 3.890 ( -6.609 4.484 4.841) 9.339 4.169 ( 3.273 -1.125 1.540) 3.788 4.206 ( 3.051 -2.638 0.886) 4.129 4.221 ( 0.097 1.221 0.687) 1.405 4.349 ( -5.895 -6.131 0.223) 8.508 4.452 ( 6.726 2.493 9.579) 11.967 4.500 ( 5.221 -1.389 7.872) 9.548 4.571 ( -3.867 1.783 7.466) 8.595 4.622 ( -4.943 -2.709 7.111) 9.074 5.064 ( 5.146 6.085 8.065) 11.338 5.122 ( 4.314 2.410 0.142) 4.944 5.139 ( -2.636 5.365 3.844) 7.107 5.202 ( 2.227 0.764 -2.120) 3.168 5.230 ( -2.022 4.658 0.325) 5.088 5.311 ( -3.434 6.655 0.271) 7.494 5.353 ( 1.831 -0.188 1.275) 2.239 5.403 ( -1.606 -2.101 3.807) 4.635 5.520 ( 3.986 -0.602 -2.050) 4.523 5.537 ( 0.750 -2.178 -0.571) 2.374 5.711 ( -2.370 -7.700 7.047) 10.704 5.755 ( -4.810 -10.914 5.546) 13.153 6.017 ( 6.408 5.337 0.990) 8.398 6.102 ( 3.990 -3.295 1.056) 5.281 6.176 ( -6.870 3.849 2.350) 8.218 6.244 ( -7.264 -0.736 2.352) 7.671 6.298 ( 2.302 -1.051 4.862) 5.481 6.323 ( 3.649 -2.870 3.849) 6.030 6.370 ( -3.149 -1.744 3.446) 4.984 6.397 ( -2.338 -2.729 2.747) 4.523 6.704 ( 2.331 5.244 0.050) 5.739 6.759 ( -1.649 0.895 1.288) 2.276 6.813 ( 0.300 -0.384 0.360) 0.606 6.875 ( -2.588 -2.981 -0.505) 3.980 6.950 ( 0.877 1.089 -0.611) 1.526 6.990 ( -1.899 3.659 -1.875) 4.529 7.019 ( -0.913 -2.266 -2.003) 3.159 7.043 ( -1.370 -1.133 -1.322) 2.215 7.318 ( 4.335 0.893 -1.699) 4.741 7.365 ( 1.549 -0.005 0.758) 1.725 7.389 ( -2.247 -4.341 0.944) 4.979 7.419 ( -3.023 -4.727 -3.752) 6.750 7.509 ( 0.792 4.414 0.049) 4.485 7.527 ( -1.259 5.790 -1.480) 6.108 7.631 ( 2.359 -1.975 0.233) 3.085 7.695 ( -3.057 -3.419 -0.413) 4.605 7.788 ( 2.752 0.218 0.329) 2.780 7.855 ( -1.755 1.641 -0.452) 2.445 7.919 ( 2.395 -7.115 -2.577) 7.937 8.004 ( -3.904 -6.841 -1.917) 8.107 8.282 ( 3.883 5.782 0.716) 7.001 8.341 ( -0.671 4.117 3.774) 5.625 8.379 ( 4.909 1.384 5.576) 7.557 8.398 ( 0.568 1.532 -4.128) 4.440 8.516 ( 2.331 2.029 5.614) 6.408 8.574 ( -1.603 1.316 5.286) 5.679 8.604 ( 4.059 -5.770 12.596) 14.437 8.619 ( 3.698 -0.043 4.428) 5.769 8.649 ( -0.454 -6.092 8.859) 10.761 8.686 ( -0.112 -2.301 4.025) 4.637 8.777 ( -4.283 -2.103 6.397) 7.981 8.802 ( -5.524 -4.077 6.559) 9.495 9.035 ( 7.963 1.441 -1.350) 8.204 9.048 ( 5.590 -0.837 1.919) 5.969 9.196 ( -4.505 3.680 -0.201) 5.821 9.211 ( -6.876 2.854 -3.000) 8.026 9.316 ( -1.044 3.344 2.610) 4.369 9.356 ( 0.176 4.597 1.584) 4.865 9.419 ( 1.160 -0.488 -0.064) 1.260 9.456 ( -1.583 -2.688 -1.333) 3.392 9.698 ( 3.903 6.307 2.299) 7.765 9.774 ( 2.246 0.332 0.168) 2.277 9.810 ( -2.829 3.991 0.431) 4.911 9.836 ( 1.390 1.783 6.456) 6.840 9.884 ( -2.643 2.167 7.312) 8.071 9.913 ( -5.173 -5.817 1.977) 8.031 10.045 ( -0.133 -8.654 -0.373) 8.663 10.065 ( -1.812 -9.045 -2.445) 9.543 10.129 ( 2.684 3.641 -0.067) 4.524 10.203 ( -2.616 1.675 1.016) 3.268 10.264 ( -0.499 -5.284 -1.589) 5.541 10.322 ( -4.308 -6.726 -1.792) 8.186 10.552 ( 10.423 2.916 -1.685) 10.954 10.622 ( 6.803 -2.301 -2.550) 7.621 10.709 ( -0.939 -0.218 -3.218) 3.359 10.732 ( -1.270 -2.346 -2.392) 3.583 10.881 ( 2.641 4.145 -4.532) 6.685 10.972 ( 2.448 -3.295 -4.478) 6.075 10.989 ( -7.276 5.626 -5.262) 10.596 11.095 ( -6.737 -3.729 -3.885) 8.625 11.178 ( 4.769 4.501 -0.524) 6.578 11.252 ( 2.576 -1.387 -3.165) 4.310 11.290 ( -4.028 2.785 1.626) 5.160 11.349 ( -4.316 -1.557 0.782) 4.655 11.610 ( 2.907 3.567 6.036) 7.589 11.639 ( 0.846 1.386 4.801) 5.068 11.695 ( -1.394 2.483 5.431) 6.132 11.728 ( -4.546 -1.114 5.987) 7.600 11.840 ( 2.861 3.307 6.308) 7.676 11.868 ( 1.893 2.665 7.132) 7.845 11.968 ( -0.854 -3.132 6.713) 7.457 11.986 ( -2.022 -3.794 3.344) 5.447 12.173 ( 2.831 4.502 4.280) 6.826 12.225 ( -1.144 5.450 2.624) 6.156 12.271 ( 3.385 -2.740 1.227) 4.525 12.312 ( -0.263 -1.475 1.635) 2.218 12.401 ( 1.792 2.095 -1.599) 3.187 12.434 ( 2.809 -1.524 -1.759) 3.648 12.446 ( -2.223 1.694 -2.787) 3.947 12.491 ( -2.454 -2.345 -2.316) 4.109 12.587 ( 5.529 3.426 -5.262) 8.366 12.657 ( 6.262 -2.380 -5.807) 8.865 12.675 ( -0.699 3.133 -4.178) 5.269 12.749 ( -0.239 -2.886 -5.771) 6.457 12.802 ( 1.517 2.606 3.555) 4.662 12.854 ( 4.729 -1.709 4.924) 7.037 12.928 ( -5.401 1.637 3.654) 6.723 12.995 ( -3.563 -3.370 1.550) 5.143 13.117 ( 5.242 1.851 -4.950) 7.443 13.145 ( 7.471 -0.259 -6.349) 9.808 13.323 ( -8.471 3.479 -7.891) 12.088 13.361 ( -9.156 -0.469 -10.827) 14.187 13.472 ( 4.369 2.229 -4.740) 6.821 13.571 ( 4.454 -6.298 -3.584) 8.506 13.646 ( -8.276 3.886 -2.668) 9.524 13.761 ( -9.907 -5.759 -5.665) 12.783 14.406 ( 3.630 8.941 5.163) 10.944 14.472 ( -2.990 6.540 5.319) 8.944 14.573 ( 1.729 -2.716 5.066) 6.003 14.601 ( -0.941 -2.205 3.780) 4.476 14.913 ( 8.795 3.271 -2.246) 9.648 14.940 ( 6.505 3.215 -3.940) 8.257 15.121 ( 3.165 2.876 -5.142) 6.688 15.245 ( -5.549 -8.535 -5.352) 11.501 15.427 ( 4.514 3.686 -12.601) 13.884 15.484 ( -0.505 -5.476 -11.590) 12.829 15.608 ( -2.711 -4.421 -12.478) 13.512 15.694 ( -8.896 -6.754 -13.148) 17.252 16.469 ( 12.802 11.475 4.166) 17.690 16.598 ( 12.195 7.831 4.129) 15.069 16.718 ( 1.416 4.543 6.038) 7.688 16.960 ( -8.549 -8.548 6.918) 13.928 17.253 ( 0.018 2.792 -9.016) 9.438 17.324 ( -3.258 4.795 -12.452) 13.735 17.418 ( -0.043 -5.342 -12.299) 13.409 17.611 ( -12.926 -13.691 -9.216) 20.963 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 0.000 0.000 23.132) 23.132 2.417 ( 0.000 0.000 25.492) 25.492 2.585 ( 0.000 0.000 -14.141) 14.141 2.857 ( 0.000 0.000 -18.565) 18.565 3.163 ( 0.000 0.000 16.532) 16.532 3.369 ( 0.000 0.000 1.218) 1.218 3.370 ( 0.000 0.000 -4.027) 4.027 3.406 ( 0.000 0.000 -2.110) 2.110 3.757 ( 0.000 0.000 9.255) 9.255 3.811 ( 0.000 0.000 5.050) 5.050 3.900 ( 0.000 0.000 -4.002) 4.002 3.913 ( 0.000 0.000 -5.880) 5.880 3.928 ( 0.000 0.000 14.204) 14.204 4.060 ( 0.000 0.000 3.513) 3.513 4.233 ( 0.000 0.000 -7.190) 7.190 4.239 ( 0.000 0.000 -11.012) 11.012 4.404 ( 0.000 0.000 9.315) 9.315 4.483 ( 0.000 0.000 3.962) 3.962 4.540 ( 0.000 0.000 9.275) 9.275 4.696 ( 0.000 0.000 -6.576) 6.576 4.743 ( 0.000 0.000 4.325) 4.325 4.875 ( 0.000 0.000 -6.391) 6.391 5.056 ( 0.000 0.000 5.937) 5.937 5.094 ( 0.000 0.000 1.368) 1.368 5.209 ( 0.000 0.000 2.948) 2.948 5.296 ( 0.000 0.000 -2.146) 2.146 5.353 ( 0.000 0.000 2.619) 2.619 5.508 ( 0.000 0.000 -9.772) 9.772 5.555 ( 0.000 0.000 3.061) 3.061 5.595 ( 0.000 0.000 -0.751) 0.751 5.792 ( 0.000 0.000 8.614) 8.614 5.986 ( 0.000 0.000 -10.165) 10.165 6.057 ( 0.000 0.000 1.629) 1.629 6.071 ( 0.000 0.000 0.391) 0.391 6.230 ( 0.000 0.000 2.254) 2.254 6.248 ( 0.000 0.000 0.870) 0.870 6.528 ( 0.000 0.000 3.850) 3.850 6.543 ( 0.000 0.000 2.857) 2.857 6.582 ( 0.000 0.000 10.843) 10.843 6.586 ( 0.000 0.000 5.791) 5.791 6.685 ( 0.000 0.000 -3.868) 3.868 6.771 ( 0.000 0.000 3.268) 3.268 6.800 ( 0.000 0.000 -10.755) 10.755 6.874 ( 0.000 0.000 -6.915) 6.915 7.038 ( 0.000 0.000 4.346) 4.346 7.107 ( 0.000 0.000 -1.950) 1.950 7.203 ( 0.000 0.000 5.031) 5.031 7.230 ( 0.000 0.000 7.131) 7.131 7.304 ( 0.000 0.000 -4.933) 4.933 7.355 ( 0.000 0.000 -5.149) 5.149 7.481 ( 0.000 0.000 11.729) 11.729 7.526 ( 0.000 0.000 3.746) 3.746 7.583 ( 0.000 0.000 -5.002) 5.002 7.647 ( 0.000 0.000 2.811) 2.811 7.652 ( 0.000 0.000 3.107) 3.107 7.663 ( 0.000 0.000 -3.422) 3.422 7.818 ( 0.000 0.000 1.618) 1.618 7.929 ( 0.000 0.000 -8.434) 8.434 7.960 ( 0.000 0.000 4.091) 4.091 8.024 ( 0.000 0.000 -2.245) 2.245 8.188 ( 0.000 0.000 5.286) 5.286 8.223 ( 0.000 0.000 1.957) 1.957 8.242 ( 0.000 0.000 5.912) 5.912 8.355 ( 0.000 0.000 -5.759) 5.759 8.367 ( 0.000 0.000 -3.476) 3.476 8.385 ( 0.000 0.000 -6.257) 6.257 8.680 ( 0.000 0.000 4.667) 4.667 8.703 ( 0.000 0.000 0.189) 0.189 8.716 ( 0.000 0.000 -0.528) 0.528 8.797 ( 0.000 0.000 -8.135) 8.135 9.038 ( 0.000 0.000 4.845) 4.845 9.061 ( 0.000 0.000 6.048) 6.048 9.116 ( 0.000 0.000 7.819) 7.819 9.139 ( 0.000 0.000 6.093) 6.093 9.141 ( 0.000 0.000 5.649) 5.649 9.329 ( 0.000 0.000 3.938) 3.938 9.329 ( 0.000 0.000 4.235) 4.235 9.344 ( 0.000 0.000 13.230) 13.230 9.344 ( 0.000 0.000 0.574) 0.574 9.387 ( 0.000 0.000 -12.686) 12.686 9.445 ( 0.000 0.000 -8.913) 8.913 9.505 ( 0.000 0.000 -3.870) 3.870 9.835 ( 0.000 0.000 -0.166) 0.166 9.878 ( 0.000 0.000 -8.561) 8.561 9.893 ( 0.000 0.000 8.841) 8.841 10.048 ( 0.000 0.000 -0.627) 0.627 10.200 ( 0.000 0.000 5.088) 5.088 10.225 ( 0.000 0.000 1.515) 1.515 10.300 ( 0.000 0.000 -4.929) 4.929 10.321 ( 0.000 0.000 -6.083) 6.083 10.532 ( 0.000 0.000 13.816) 13.816 10.606 ( 0.000 0.000 2.147) 2.147 10.639 ( 0.000 0.000 5.165) 5.165 10.737 ( 0.000 0.000 -5.856) 5.856 10.764 ( 0.000 0.000 -6.328) 6.328 10.813 ( 0.000 0.000 -12.828) 12.828 10.826 ( 0.000 0.000 1.347) 1.347 10.890 ( 0.000 0.000 12.965) 12.965 10.902 ( 0.000 0.000 -4.647) 4.647 11.041 ( 0.000 0.000 5.606) 5.606 11.168 ( 0.000 0.000 -2.648) 2.648 11.214 ( 0.000 0.000 -0.010) 0.010 11.355 ( 0.000 0.000 0.761) 0.761 11.357 ( 0.000 0.000 -0.281) 0.281 11.396 ( 0.000 0.000 -1.202) 1.202 11.440 ( 0.000 0.000 -4.517) 4.517 11.726 ( 0.000 0.000 2.884) 2.884 11.740 ( 0.000 0.000 5.287) 5.287 11.866 ( 0.000 0.000 0.963) 0.963 11.882 ( 0.000 0.000 1.370) 1.370 11.921 ( 0.000 0.000 -1.825) 1.825 11.940 ( 0.000 0.000 -4.984) 4.984 12.164 ( 0.000 0.000 1.492) 1.492 12.174 ( 0.000 0.000 2.212) 2.212 12.251 ( 0.000 0.000 4.737) 4.737 12.254 ( 0.000 0.000 -0.128) 0.128 12.277 ( 0.000 0.000 -2.148) 2.148 12.302 ( 0.000 0.000 -2.033) 2.033 12.358 ( 0.000 0.000 4.750) 4.750 12.451 ( 0.000 0.000 -3.017) 3.017 12.461 ( 0.000 0.000 -6.619) 6.619 12.469 ( 0.000 0.000 -2.339) 2.339 12.531 ( 0.000 0.000 1.663) 1.663 12.618 ( 0.000 0.000 -6.736) 6.736 12.802 ( 0.000 0.000 2.292) 2.292 12.889 ( 0.000 0.000 -6.779) 6.779 12.940 ( 0.000 0.000 11.972) 11.972 12.994 ( 0.000 0.000 6.619) 6.619 13.090 ( 0.000 0.000 -3.963) 3.963 13.142 ( 0.000 0.000 -3.127) 3.127 13.291 ( 0.000 0.000 -5.084) 5.084 13.308 ( 0.000 0.000 8.603) 8.603 13.317 ( 0.000 0.000 -3.822) 3.822 13.539 ( 0.000 0.000 -12.723) 12.723 13.938 ( 0.000 0.000 0.622) 0.622 13.946 ( 0.000 0.000 13.656) 13.656 14.016 ( 0.000 0.000 -6.605) 6.605 14.203 ( 0.000 0.000 -8.456) 8.456 14.287 ( 0.000 0.000 8.375) 8.375 14.453 ( 0.000 0.000 -7.543) 7.543 15.003 ( 0.000 0.000 4.551) 4.551 15.164 ( 0.000 0.000 -1.119) 1.119 15.258 ( 0.000 0.000 -6.910) 6.910 15.263 ( 0.000 0.000 -1.503) 1.503 15.290 ( 0.000 0.000 1.939) 1.939 15.376 ( 0.000 0.000 -5.801) 5.801 15.611 ( 0.000 0.000 10.880) 10.880 15.845 ( 0.000 0.000 2.782) 2.782 15.936 ( 0.000 0.000 -19.259) 19.259 15.937 ( 0.000 0.000 -6.037) 6.037 16.517 ( 0.000 0.000 12.215) 12.215 16.750 ( 0.000 0.000 -10.518) 10.518 17.218 ( 0.000 0.000 0.733) 0.733 17.308 ( 0.000 0.000 -7.859) 7.859 17.942 ( 0.000 0.000 12.510) 12.510 18.199 ( 0.000 0.000 -12.680) 12.680 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 12.741 0.000 19.817) 23.560 2.482 ( 6.091 0.000 23.130) 23.918 2.693 ( 9.189 0.000 -13.110) 16.009 2.868 ( 0.571 0.000 -15.070) 15.081 3.142 ( -4.849 0.000 8.415) 9.712 3.166 ( -6.039 0.000 5.121) 7.918 3.397 ( -0.759 0.000 3.086) 3.178 3.498 ( 2.986 0.000 -4.522) 5.418 3.673 ( -10.370 0.000 11.939) 15.814 3.772 ( -5.822 0.000 4.310) 7.243 3.801 ( -0.852 0.000 4.392) 4.474 3.874 ( -2.722 0.000 -3.027) 4.071 3.959 ( 2.358 0.000 -1.544) 2.818 4.051 ( -4.698 0.000 -10.992) 11.954 4.222 ( 6.938 0.000 6.320) 9.385 4.347 ( 4.888 0.000 -5.375) 7.265 4.488 ( 7.149 0.000 9.149) 11.610 4.557 ( 6.158 0.000 4.028) 7.358 4.632 ( 6.240 0.000 6.712) 9.164 4.754 ( 3.796 0.000 -4.995) 6.273 4.768 ( 2.067 0.000 4.811) 5.236 4.888 ( 0.681 0.000 -4.813) 4.861 5.070 ( 1.363 0.000 4.805) 4.994 5.100 ( 0.587 0.000 1.242) 1.374 5.197 ( -0.486 0.000 2.684) 2.727 5.282 ( -1.340 0.000 0.093) 1.343 5.338 ( -0.967 0.000 -0.284) 1.008 5.486 ( -2.168 0.000 -9.865) 10.100 5.497 ( -4.854 0.000 3.075) 5.746 5.542 ( -4.591 0.000 -1.218) 4.750 5.836 ( 4.104 0.000 7.723) 8.746 6.004 ( 1.795 0.000 -7.728) 7.934 6.042 ( -0.008 0.000 4.021) 4.021 6.107 ( 2.008 0.000 -3.346) 3.903 6.231 ( 0.282 0.000 2.362) 2.378 6.255 ( 0.349 0.000 0.135) 0.374 6.494 ( -7.343 0.000 7.738) 10.668 6.520 ( -0.843 0.000 3.562) 3.661 6.539 ( -0.516 0.000 1.954) 2.021 6.563 ( -6.360 0.000 2.886) 6.984 6.645 ( -0.351 0.000 -0.543) 0.646 6.755 ( -3.257 0.000 -8.801) 9.384 6.775 ( 0.637 0.000 2.667) 2.742 6.858 ( -1.128 0.000 -5.287) 5.406 6.972 ( -3.717 0.000 2.844) 4.680 7.019 ( -5.983 0.000 -1.858) 6.265 7.140 ( -6.419 0.000 1.355) 6.561 7.173 ( -9.792 0.000 -2.276) 10.053 7.354 ( -5.264 0.000 6.458) 8.332 7.357 ( 9.309 0.000 6.059) 11.107 7.423 ( -3.622 0.000 -1.035) 3.767 7.446 ( 7.377 0.000 -2.210) 7.701 7.645 ( 0.257 0.000 4.757) 4.764 7.672 ( 0.606 0.000 1.533) 1.648 7.705 ( 5.153 0.000 5.177) 7.304 7.793 ( 3.529 0.000 0.276) 3.539 7.886 ( 4.986 0.000 -1.639) 5.249 7.939 ( 1.418 0.000 -6.337) 6.494 7.998 ( 3.176 0.000 2.606) 4.109 8.082 ( 4.606 0.000 0.287) 4.615 8.153 ( -2.139 0.000 -0.446) 2.185 8.207 ( -0.107 0.000 -3.065) 3.066 8.257 ( 0.347 0.000 5.782) 5.792 8.351 ( -1.711 0.000 -3.721) 4.096 8.381 ( 3.113 0.000 1.410) 3.418 8.435 ( 3.518 0.000 -1.907) 4.002 8.681 ( -0.265 0.000 0.214) 0.340 8.693 ( 1.696 0.000 3.381) 3.783 8.721 ( -0.963 0.000 -3.626) 3.752 8.814 ( 1.191 0.000 -8.532) 8.614 8.960 ( -4.093 0.000 6.752) 7.896 9.019 ( -2.901 0.000 -0.427) 2.932 9.111 ( -1.606 0.000 8.511) 8.662 9.149 ( 2.590 0.000 11.430) 11.720 9.253 ( 2.460 0.000 5.797) 6.298 9.268 ( -3.266 0.000 4.337) 5.429 9.286 ( -1.666 0.000 -1.780) 2.438 9.365 ( 1.189 0.000 2.077) 2.393 9.384 ( -4.280 0.000 -0.724) 4.341 9.393 ( 3.385 0.000 3.164) 4.634 9.426 ( 1.127 0.000 -8.096) 8.174 9.500 ( 1.619 0.000 -4.501) 4.784 9.902 ( 5.549 0.000 -1.350) 5.711 9.944 ( 5.646 0.000 -7.724) 9.567 9.944 ( 4.305 0.000 11.218) 12.015 10.060 ( 0.075 0.000 2.712) 2.713 10.170 ( -4.421 0.000 1.316) 4.613 10.209 ( 1.198 0.000 6.412) 6.522 10.281 ( -1.423 0.000 -4.610) 4.825 10.350 ( 2.263 0.000 -6.948) 7.307 10.520 ( -0.858 0.000 13.254) 13.282 10.522 ( -5.873 0.000 -1.989) 6.201 10.621 ( -4.478 0.000 -1.712) 4.794 10.679 ( -0.173 0.000 -1.176) 1.189 10.723 ( -6.214 0.000 -0.096) 6.215 10.784 ( -1.069 0.000 -7.054) 7.134 10.835 ( 1.010 0.000 2.222) 2.441 10.899 ( -0.798 0.000 -4.041) 4.119 10.922 ( 1.245 0.000 1.434) 1.899 11.013 ( -1.914 0.000 4.023) 4.455 11.080 ( -6.393 0.000 -0.158) 6.395 11.171 ( -3.245 0.000 -4.313) 5.398 11.347 ( -5.046 0.000 -1.029) 5.150 11.380 ( -5.834 0.000 -2.484) 6.341 11.437 ( 7.155 0.000 0.870) 7.208 11.447 ( 7.914 0.000 -0.300) 7.920 11.715 ( 1.473 0.000 5.931) 6.111 11.810 ( 3.510 0.000 -2.758) 4.463 11.858 ( 0.970 0.000 7.344) 7.408 11.875 ( -0.922 0.000 1.276) 1.574 11.911 ( -2.038 0.000 -2.823) 3.482 11.968 ( 2.664 0.000 -2.655) 3.761 12.204 ( -0.241 0.000 3.031) 3.040 12.234 ( 5.338 0.000 5.078) 7.367 12.268 ( 0.964 0.000 0.236) 0.992 12.296 ( 1.222 0.000 -2.387) 2.681 12.298 ( 4.223 0.000 0.133) 4.225 12.317 ( 3.215 0.000 -6.115) 6.909 12.369 ( 1.054 0.000 2.873) 3.060 12.417 ( -0.940 0.000 2.144) 2.341 12.431 ( -1.584 0.000 -3.301) 3.661 12.498 ( 1.141 0.000 -3.210) 3.406 12.591 ( 3.642 0.000 -1.774) 4.051 12.637 ( 1.168 0.000 -5.146) 5.277 12.772 ( -2.846 0.000 1.307) 3.132 12.847 ( -3.847 0.000 -6.386) 7.455 12.977 ( 4.001 0.000 11.972) 12.623 12.994 ( 0.472 0.000 7.150) 7.165 13.117 ( 2.125 0.000 -5.237) 5.651 13.174 ( 2.885 0.000 -4.064) 4.984 13.256 ( -4.086 0.000 5.886) 7.165 13.283 ( -0.444 0.000 1.450) 1.517 13.387 ( 6.071 0.000 -8.356) 10.328 13.432 ( -7.596 0.000 -10.158) 12.684 13.810 ( -9.256 0.000 4.460) 10.275 13.999 ( -3.768 0.000 -12.871) 13.411 14.047 ( 6.250 0.000 11.346) 12.953 14.268 ( 2.028 0.000 -9.530) 9.744 14.347 ( 6.982 0.000 11.603) 13.542 14.511 ( 5.943 0.000 -1.190) 6.061 14.839 ( -6.540 0.000 -2.913) 7.160 14.864 ( -13.702 0.000 -3.198) 14.071 15.325 ( 3.920 0.000 4.771) 6.174 15.348 ( -0.860 0.000 5.835) 5.898 15.447 ( 5.498 0.000 -6.422) 8.454 15.505 ( 3.623 0.000 -7.950) 8.737 15.723 ( 14.668 0.000 2.669) 14.908 15.801 ( -3.864 0.000 2.513) 4.609 15.879 ( -2.155 0.000 -12.738) 12.919 15.900 ( -3.479 0.000 -6.613) 7.472 16.600 ( 7.035 0.000 10.387) 12.546 16.804 ( 3.357 0.000 -9.707) 10.271 17.193 ( -1.578 0.000 1.031) 1.885 17.298 ( 0.604 0.000 -9.086) 9.106 17.827 ( -10.347 0.000 12.271) 16.051 18.075 ( -11.228 0.000 -11.967) 16.410 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 12.138 0.000 12.694) 17.563 2.656 ( 9.704 0.000 15.614) 18.384 2.829 ( -3.240 0.000 -3.867) 5.045 2.832 ( -5.316 0.000 -0.480) 5.337 3.030 ( 4.273 0.000 4.828) 6.448 3.153 ( -2.250 0.000 -5.167) 5.636 3.389 ( 2.456 0.000 9.026) 9.354 3.494 ( -3.880 0.000 -1.526) 4.170 3.508 ( -2.014 0.000 4.260) 4.712 3.600 ( -8.788 0.000 -2.525) 9.143 3.779 ( -0.809 0.000 2.537) 2.663 3.800 ( -3.066 0.000 0.590) 3.122 4.012 ( 2.016 0.000 -0.582) 2.098 4.025 ( 0.524 0.000 -2.862) 2.910 4.368 ( 5.657 0.000 3.368) 6.584 4.420 ( 1.044 0.000 -1.417) 1.760 4.649 ( 6.590 0.000 7.459) 9.954 4.686 ( 4.175 0.000 3.507) 5.452 4.741 ( 3.870 0.000 4.410) 5.868 4.792 ( -0.631 0.000 -0.139) 0.646 4.807 ( 1.558 0.000 6.143) 6.338 4.867 ( -3.016 0.000 0.860) 3.136 5.107 ( 1.747 0.000 2.420) 2.985 5.119 ( 0.813 0.000 0.935) 1.239 5.213 ( 1.640 0.000 0.924) 1.883 5.245 ( -1.699 0.000 2.740) 3.224 5.340 ( 1.903 0.000 -5.932) 6.230 5.403 ( -2.406 0.000 1.099) 2.645 5.416 ( -4.235 0.000 -8.888) 9.846 5.435 ( -4.598 0.000 -1.857) 4.958 5.962 ( 7.302 0.000 5.115) 8.916 6.037 ( 0.257 0.000 -0.928) 0.963 6.066 ( 2.564 0.000 3.889) 4.658 6.154 ( 0.733 0.000 -3.971) 4.038 6.247 ( 1.266 0.000 1.460) 1.932 6.262 ( 0.194 0.000 0.032) 0.196 6.290 ( -7.333 0.000 3.158) 7.985 6.377 ( -9.406 0.000 -4.125) 10.271 6.490 ( -1.374 0.000 2.273) 2.656 6.505 ( -2.433 0.000 0.856) 2.580 6.676 ( 2.294 0.000 0.679) 2.393 6.712 ( -1.127 0.000 -3.163) 3.358 6.819 ( 4.351 0.000 1.985) 4.782 6.874 ( 3.324 0.000 -3.279) 4.669 6.912 ( -1.711 0.000 1.307) 2.154 6.921 ( -2.812 0.000 0.388) 2.838 6.964 ( -8.857 0.000 0.324) 8.863 6.986 ( -7.123 0.000 -2.143) 7.439 7.318 ( 0.945 0.000 4.301) 4.404 7.361 ( -2.641 0.000 -0.071) 2.642 7.546 ( 7.278 0.000 4.593) 8.606 7.593 ( 4.808 0.000 0.796) 4.874 7.638 ( -0.842 0.000 2.532) 2.669 7.669 ( -1.281 0.000 0.087) 1.284 7.765 ( 1.092 0.000 4.971) 5.090 7.787 ( -1.561 0.000 4.317) 4.590 7.976 ( 4.860 0.000 0.324) 4.870 8.026 ( 4.538 0.000 -3.963) 6.025 8.053 ( 2.255 0.000 0.268) 2.270 8.100 ( -2.187 0.000 1.397) 2.596 8.176 ( 4.213 0.000 -1.158) 4.369 8.196 ( -4.378 0.000 2.763) 5.177 8.247 ( -0.687 0.000 -4.788) 4.837 8.262 ( -6.451 0.000 -3.475) 7.328 8.476 ( 5.820 0.000 5.285) 7.861 8.522 ( 2.765 0.000 3.212) 4.238 8.691 ( 0.504 0.000 -0.265) 0.569 8.695 ( -0.466 0.000 -0.876) 0.992 8.753 ( 4.016 0.000 -1.558) 4.308 8.829 ( -1.086 0.000 -7.466) 7.545 8.935 ( 1.609 0.000 2.946) 3.357 8.981 ( -1.684 0.000 -2.080) 2.677 9.045 ( -1.144 0.000 4.514) 4.657 9.150 ( -9.221 0.000 -4.785) 10.389 9.195 ( 1.619 0.000 11.166) 11.283 9.223 ( -0.920 0.000 9.439) 9.484 9.285 ( 1.361 0.000 4.330) 4.539 9.312 ( -1.413 0.000 1.023) 1.744 9.367 ( 0.241 0.000 -0.813) 0.848 9.407 ( -2.553 0.000 -5.286) 5.870 9.535 ( 5.153 0.000 2.585) 5.765 9.561 ( 2.482 0.000 -1.113) 2.720 10.022 ( 4.716 0.000 -2.586) 5.378 10.024 ( 0.899 0.000 12.737) 12.768 10.041 ( -0.635 0.000 7.740) 7.766 10.052 ( 2.600 0.000 -5.512) 6.095 10.114 ( 1.933 0.000 0.527) 2.004 10.223 ( -5.183 0.000 4.555) 6.900 10.268 ( 4.463 0.000 3.346) 5.578 10.357 ( -2.693 0.000 -5.032) 5.707 10.438 ( 0.196 0.000 -12.653) 12.654 10.514 ( -5.377 0.000 -10.915) 12.168 10.530 ( 2.396 0.000 11.844) 12.084 10.609 ( -4.345 0.000 8.524) 9.568 10.695 ( 1.564 0.000 -0.244) 1.583 10.739 ( -2.472 0.000 -4.190) 4.865 10.858 ( 1.040 0.000 0.379) 1.107 10.878 ( -0.963 0.000 -1.354) 1.662 10.918 ( -0.457 0.000 -2.157) 2.205 10.960 ( -3.968 0.000 -0.477) 3.996 11.012 ( 2.685 0.000 -0.493) 2.730 11.115 ( -4.241 0.000 -7.762) 8.845 11.210 ( -3.291 0.000 1.956) 3.828 11.258 ( -5.135 0.000 -2.676) 5.790 11.607 ( 7.482 0.000 1.002) 7.549 11.628 ( 7.144 0.000 -1.180) 7.241 11.773 ( 3.162 0.000 6.581) 7.301 11.822 ( -3.383 0.000 2.470) 4.189 11.823 ( -1.259 0.000 3.696) 3.905 11.849 ( -4.233 0.000 -0.469) 4.259 11.934 ( 4.167 0.000 1.675) 4.491 11.991 ( -0.886 0.000 -1.605) 1.834 12.228 ( 2.616 0.000 2.298) 3.482 12.288 ( 1.007 0.000 -0.374) 1.075 12.292 ( -2.155 0.000 -2.874) 3.592 12.306 ( -0.403 0.000 -1.758) 1.803 12.322 ( 3.415 0.000 6.839) 7.644 12.391 ( -1.707 0.000 4.968) 5.253 12.394 ( 0.961 0.000 -0.183) 0.979 12.408 ( -0.634 0.000 -1.432) 1.567 12.494 ( 7.881 0.000 -4.683) 9.168 12.550 ( 3.903 0.000 -6.924) 7.949 12.641 ( 1.189 0.000 -3.267) 3.477 12.652 ( 0.157 0.000 -3.831) 3.835 12.692 ( -3.823 0.000 0.732) 3.893 12.738 ( -6.069 0.000 -4.242) 7.405 13.031 ( 3.315 0.000 4.743) 5.787 13.102 ( 6.611 0.000 8.323) 10.629 13.124 ( -4.046 0.000 -1.646) 4.368 13.202 ( -2.210 0.000 -2.396) 3.259 13.203 ( 1.867 0.000 -1.827) 2.612 13.286 ( -5.574 0.000 -7.358) 9.231 13.327 ( 6.364 0.000 9.305) 11.273 13.481 ( -3.434 0.000 3.084) 4.616 13.674 ( 2.878 0.000 -9.564) 9.987 13.852 ( -9.432 0.000 -17.202) 19.619 14.152 ( 4.173 0.000 6.376) 7.620 14.238 ( -3.730 0.000 -1.597) 4.057 14.490 ( 4.720 0.000 14.184) 14.949 14.604 ( -5.827 0.000 9.942) 11.524 14.716 ( 9.326 0.000 -3.913) 10.114 14.866 ( 1.553 0.000 -10.814) 10.925 15.234 ( -1.724 0.000 -0.907) 1.948 15.402 ( -11.661 0.000 -14.366) 18.503 15.447 ( 6.826 0.000 6.377) 9.341 15.541 ( 0.708 0.000 -0.101) 0.715 15.725 ( -0.806 0.000 -3.029) 3.134 15.801 ( -5.459 0.000 -7.732) 9.465 15.970 ( 6.818 0.000 0.295) 6.825 15.985 ( 6.933 0.000 -0.976) 7.002 16.739 ( 4.582 0.000 1.588) 4.850 16.812 ( -2.630 0.000 -5.951) 6.507 17.234 ( 7.737 0.000 5.153) 9.296 17.394 ( 4.514 0.000 -9.341) 10.375 17.574 ( -7.971 0.000 8.681) 11.786 17.774 ( -15.821 0.000 -10.286) 18.871 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 0.000 4.669 19.394) 19.948 2.399 ( 0.000 -0.238 18.645) 18.647 2.593 ( 0.000 -0.316 -6.890) 6.898 2.823 ( 0.000 -3.576 -17.433) 17.796 3.271 ( 0.000 -9.131 3.899) 9.929 3.291 ( 0.000 6.572 8.215) 10.521 3.346 ( 0.000 1.743 3.492) 3.903 3.475 ( 0.000 8.046 -2.615) 8.460 3.656 ( 0.000 -8.262 3.695) 9.050 3.694 ( 0.000 -7.165 0.951) 7.227 3.860 ( 0.000 5.497 7.862) 9.593 4.002 ( 0.000 4.131 -4.921) 6.425 4.077 ( 0.000 1.011 6.129) 6.212 4.120 ( 0.000 8.961 6.868) 11.290 4.233 ( 0.000 -0.903 -6.098) 6.165 4.303 ( 0.000 4.324 -8.281) 9.342 4.423 ( 0.000 1.797 7.137) 7.359 4.475 ( 0.000 -0.058 3.897) 3.897 4.652 ( 0.000 9.424 8.414) 12.634 4.730 ( 0.000 0.485 1.849) 1.912 4.816 ( 0.000 8.264 -5.345) 9.842 4.848 ( 0.000 -2.281 -4.337) 4.900 5.120 ( 0.000 5.658 4.585) 7.282 5.134 ( 0.000 3.882 1.675) 4.228 5.225 ( 0.000 1.491 2.453) 2.870 5.266 ( 0.000 -2.788 3.659) 4.600 5.315 ( 0.000 -2.038 -1.838) 2.744 5.448 ( 0.000 -4.680 -9.527) 10.615 5.586 ( 0.000 1.193 4.101) 4.272 5.637 ( 0.000 1.922 -0.933) 2.137 5.789 ( 0.000 -0.622 5.792) 5.825 5.931 ( 0.000 -5.251 -7.522) 9.174 6.075 ( 0.000 2.163 1.912) 2.887 6.094 ( 0.000 2.534 -0.134) 2.538 6.238 ( 0.000 1.048 2.659) 2.858 6.267 ( 0.000 1.795 0.089) 1.797 6.506 ( 0.000 -2.072 4.270) 4.746 6.519 ( 0.000 -2.788 2.357) 3.651 6.537 ( 0.000 -3.671 4.809) 6.051 6.555 ( 0.000 -1.882 9.588) 9.771 6.647 ( 0.000 -0.980 -2.522) 2.705 6.771 ( 0.000 -3.585 -8.811) 9.512 6.838 ( 0.000 3.768 1.139) 3.936 6.879 ( 0.000 0.778 -3.370) 3.459 7.071 ( 0.000 2.150 2.568) 3.350 7.079 ( 0.000 -4.567 3.241) 5.600 7.170 ( 0.000 -2.341 4.597) 5.159 7.227 ( 0.000 1.995 1.213) 2.335 7.298 ( 0.000 -4.637 0.575) 4.673 7.354 ( 0.000 3.056 -3.926) 4.975 7.460 ( 0.000 -6.655 0.810) 6.704 7.474 ( 0.000 -2.724 -0.816) 2.844 7.488 ( 0.000 1.552 4.316) 4.586 7.556 ( 0.000 -3.663 -3.490) 5.060 7.675 ( 0.000 0.598 3.688) 3.736 7.739 ( 0.000 0.879 -3.166) 3.286 7.866 ( 0.000 2.577 4.773) 5.424 7.927 ( 0.000 -8.516 4.713) 9.733 7.987 ( 0.000 -0.417 -5.114) 5.131 8.029 ( 0.000 -4.847 -6.138) 7.821 8.065 ( 0.000 -0.964 5.547) 5.630 8.107 ( 0.000 0.935 -1.282) 1.587 8.197 ( 0.000 0.169 0.194) 0.257 8.270 ( 0.000 -2.340 -4.467) 5.043 8.503 ( 0.000 3.619 -0.134) 3.621 8.508 ( 0.000 4.051 -0.439) 4.074 8.592 ( 0.000 -2.332 4.690) 5.238 8.686 ( 0.000 -1.188 -3.401) 3.603 8.767 ( 0.000 -2.167 2.194) 3.084 8.843 ( 0.000 7.825 -4.073) 8.821 8.946 ( 0.000 -9.263 0.458) 9.274 8.964 ( 0.000 -5.417 -0.116) 5.418 9.108 ( 0.000 -1.956 7.953) 8.190 9.112 ( 0.000 1.403 9.887) 9.986 9.195 ( 0.000 0.770 3.841) 3.917 9.267 ( 0.000 -1.327 8.875) 8.973 9.313 ( 0.000 -0.022 1.502) 1.503 9.380 ( 0.000 -1.890 -6.959) 7.212 9.420 ( 0.000 5.851 5.423) 7.978 9.499 ( 0.000 6.049 0.048) 6.049 9.555 ( 0.000 9.107 -1.009) 9.162 9.574 ( 0.000 9.756 -6.215) 11.567 9.755 ( 0.000 -4.441 -0.375) 4.457 9.842 ( 0.000 -2.891 -8.207) 8.701 9.939 ( 0.000 2.414 10.601) 10.872 10.107 ( 0.000 2.297 0.950) 2.485 10.172 ( 0.000 -2.359 1.037) 2.577 10.204 ( 0.000 -1.438 -1.608) 2.157 10.290 ( 0.000 -2.573 -3.541) 4.377 10.298 ( 0.000 0.459 -3.570) 3.599 10.483 ( 0.000 -10.514 4.776) 11.548 10.490 ( 0.000 -6.446 11.864) 13.502 10.499 ( 0.000 -10.852 1.626) 10.973 10.705 ( 0.000 1.393 -2.461) 2.828 10.714 ( 0.000 -1.625 -1.225) 2.035 10.736 ( 0.000 -7.363 -7.515) 10.521 10.784 ( 0.000 -1.796 3.722) 4.132 10.872 ( 0.000 -1.176 -2.178) 2.476 10.929 ( 0.000 -0.325 1.196) 1.240 11.021 ( 0.000 -2.158 -2.773) 3.514 11.095 ( 0.000 -4.960 -4.889) 6.965 11.158 ( 0.000 -4.788 -3.821) 6.126 11.469 ( 0.000 6.509 2.382) 6.931 11.470 ( 0.000 10.656 0.977) 10.701 11.483 ( 0.000 5.609 -0.231) 5.613 11.518 ( 0.000 6.531 -1.723) 6.754 11.702 ( 0.000 -1.190 4.480) 4.635 11.785 ( 0.000 2.793 0.544) 2.845 11.864 ( 0.000 1.550 2.724) 3.134 11.919 ( 0.000 2.256 0.656) 2.349 11.972 ( 0.000 3.714 -0.624) 3.766 11.984 ( 0.000 2.086 -2.805) 3.496 12.143 ( 0.000 -2.426 1.726) 2.977 12.163 ( 0.000 0.414 1.185) 1.255 12.268 ( 0.000 1.270 1.641) 2.075 12.279 ( 0.000 2.871 3.749) 4.722 12.325 ( 0.000 2.734 -2.119) 3.459 12.334 ( 0.000 2.804 -2.499) 3.756 12.390 ( 0.000 1.888 6.751) 7.010 12.400 ( 0.000 -3.307 -2.141) 3.940 12.456 ( 0.000 1.632 -5.353) 5.596 12.515 ( 0.000 2.593 -5.207) 5.817 12.563 ( 0.000 2.138 1.205) 2.454 12.620 ( 0.000 -0.103 -4.484) 4.485 12.803 ( 0.000 0.246 2.482) 2.494 12.895 ( 0.000 0.785 -6.334) 6.382 12.957 ( 0.000 -2.770 6.464) 7.032 12.963 ( 0.000 2.023 13.062) 13.218 13.079 ( 0.000 -1.341 -4.851) 5.033 13.180 ( 0.000 2.397 -0.629) 2.478 13.235 ( 0.000 -4.285 3.791) 5.722 13.266 ( 0.000 -3.055 -3.227) 4.444 13.351 ( 0.000 3.631 -3.853) 5.294 13.582 ( 0.000 1.874 -14.996) 15.112 13.950 ( 0.000 3.466 3.183) 4.706 14.023 ( 0.000 1.298 -5.933) 6.073 14.048 ( 0.000 6.289 7.837) 10.049 14.219 ( 0.000 1.008 -4.219) 4.337 14.393 ( 0.000 9.949 5.991) 11.613 14.525 ( 0.000 6.871 -6.406) 9.394 14.900 ( 0.000 -14.842 0.819) 14.865 14.928 ( 0.000 -14.304 -3.034) 14.622 15.083 ( 0.000 1.523 6.628) 6.801 15.282 ( 0.000 1.254 -9.533) 9.616 15.466 ( 0.000 -0.810 11.389) 11.417 15.587 ( 0.000 5.931 -2.573) 6.465 15.637 ( 0.000 11.739 -5.775) 13.082 15.645 ( 0.000 -12.278 -1.949) 12.431 15.863 ( 0.000 -5.274 -2.226) 5.724 15.948 ( 0.000 -2.673 -13.557) 13.818 16.614 ( 0.000 7.708 10.326) 12.886 16.829 ( 0.000 4.976 -10.635) 11.742 17.217 ( 0.000 0.538 0.889) 1.039 17.305 ( 0.000 0.770 -7.453) 7.492 17.859 ( 0.000 -7.226 11.914) 13.934 18.096 ( 0.000 -9.289 -11.234) 14.576 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 12.411 4.176 16.420) 21.002 2.469 ( 6.560 0.028 17.674) 18.852 2.699 ( 8.781 -0.758 -6.000) 10.662 2.859 ( 3.714 -1.848 -14.004) 14.606 3.165 ( -8.403 0.506 2.571) 8.802 3.181 ( -7.955 -1.647 1.330) 8.232 3.387 ( 2.507 2.445 9.574) 10.194 3.492 ( -4.067 0.621 -0.167) 4.117 3.602 ( -2.184 -6.743 3.867) 8.074 3.652 ( -3.006 -3.345 0.915) 4.589 3.848 ( 0.168 5.626 7.398) 9.296 3.965 ( -4.981 5.647 -0.309) 7.536 4.044 ( 0.842 5.324 -1.385) 5.565 4.137 ( -3.965 5.015 -6.971) 9.458 4.224 ( 5.435 -0.370 6.469) 8.457 4.351 ( 3.205 0.535 -5.219) 6.147 4.495 ( 6.473 0.404 8.921) 11.029 4.549 ( 5.445 -0.047 4.238) 6.900 4.717 ( 1.614 2.945 4.251) 5.417 4.787 ( 5.773 4.433 2.386) 7.660 4.821 ( 0.724 1.637 -0.622) 1.895 4.919 ( 5.582 7.093 -5.279) 10.456 5.120 ( 0.100 4.338 3.458) 5.549 5.124 ( -0.575 2.868 1.766) 3.417 5.216 ( -0.783 0.470 3.185) 3.313 5.264 ( 0.021 -0.330 4.290) 4.302 5.301 ( -1.212 -1.728 -3.729) 4.285 5.426 ( -1.805 -3.859 -9.244) 10.178 5.546 ( -3.683 2.378 3.431) 5.567 5.593 ( -3.514 2.172 -1.271) 4.322 5.834 ( 4.088 -0.411 5.203) 6.630 5.954 ( 2.290 -4.646 -5.885) 7.839 6.033 ( -1.922 -0.207 4.523) 4.918 6.094 ( -0.393 -0.780 -1.758) 1.963 6.267 ( 1.805 2.312 1.068) 3.122 6.278 ( 0.823 2.067 0.191) 2.233 6.466 ( -4.308 -2.420 5.993) 7.767 6.492 ( -2.292 -2.805 3.522) 5.052 6.522 ( -0.832 -1.804 1.178) 2.309 6.546 ( -5.303 -0.982 7.282) 9.062 6.588 ( -1.232 -0.917 -1.000) 1.832 6.750 ( -0.477 -0.621 -8.392) 8.428 6.836 ( -1.407 1.340 0.502) 2.007 6.873 ( -0.375 2.091 -2.620) 3.373 6.989 ( -6.145 -0.629 2.812) 6.787 7.024 ( -4.309 2.233 -0.741) 4.909 7.095 ( -4.590 -2.703 2.572) 5.915 7.156 ( -8.694 -2.264 -4.064) 9.861 7.315 ( 3.153 -2.151 6.460) 7.503 7.389 ( 3.278 0.400 1.985) 3.853 7.431 ( -2.511 1.236 -1.295) 3.084 7.474 ( 1.538 -0.186 -2.966) 3.346 7.525 ( 3.718 -3.826 4.142) 6.754 7.570 ( 0.176 -6.377 -1.776) 6.622 7.676 ( -2.818 -5.095 3.889) 7.002 7.724 ( 1.484 -3.445 0.769) 3.830 7.883 ( 1.214 -1.452 2.917) 3.477 7.982 ( 3.271 -4.017 -1.395) 5.365 8.028 ( 2.245 -0.579 -3.297) 4.030 8.048 ( 0.945 -8.596 -0.678) 8.674 8.119 ( 2.444 2.176 1.299) 3.520 8.167 ( 6.541 2.796 -0.223) 7.117 8.202 ( 1.152 3.069 0.544) 3.323 8.312 ( 3.316 -0.423 -4.981) 5.998 8.486 ( -0.760 2.030 1.399) 2.580 8.504 ( 0.187 3.385 0.123) 3.392 8.625 ( 2.704 -0.764 4.757) 5.525 8.719 ( 3.636 2.660 -2.775) 5.291 8.778 ( 1.297 -2.846 1.658) 3.540 8.846 ( 0.454 7.065 -3.705) 7.990 8.895 ( -2.730 -6.273 3.331) 7.609 8.984 ( -0.066 -2.638 -2.271) 3.481 9.122 ( -3.249 0.779 10.562) 11.078 9.138 ( 0.980 -0.481 6.792) 6.879 9.212 ( -0.143 -1.279 10.435) 10.514 9.227 ( 0.669 -2.151 3.447) 4.118 9.280 ( -2.797 1.154 -5.124) 5.951 9.374 ( -2.170 2.173 -0.827) 3.180 9.405 ( 2.151 -0.926 -0.262) 2.357 9.458 ( -2.368 1.693 -1.088) 3.107 9.543 ( -0.447 10.623 2.091) 10.836 9.603 ( 1.542 8.891 -4.854) 10.247 9.791 ( 2.580 -6.615 0.259) 7.105 9.881 ( 3.119 -3.847 -8.064) 9.463 9.994 ( 3.600 2.777 13.005) 13.777 10.129 ( -0.289 -2.009 2.239) 3.022 10.130 ( -2.721 -1.351 0.036) 3.038 10.215 ( 2.486 1.211 0.001) 2.766 10.270 ( -0.534 0.579 -4.578) 4.645 10.300 ( -0.468 -2.603 -1.952) 3.287 10.437 ( -3.633 -11.422 4.306) 12.735 10.446 ( -2.604 -7.688 4.665) 9.362 10.488 ( -1.953 -6.398 4.760) 8.210 10.639 ( -3.317 1.469 -1.791) 4.046 10.702 ( -1.569 -3.445 -2.053) 4.306 10.745 ( 0.184 -4.890 -6.343) 8.012 10.771 ( -0.455 -5.212 1.188) 5.365 10.836 ( -2.691 0.478 -4.858) 5.574 10.993 ( 0.294 2.277 -0.973) 2.494 11.018 ( 2.220 -0.715 4.148) 4.759 11.099 ( -1.374 -1.715 -6.750) 7.099 11.135 ( -0.071 -2.389 -4.320) 4.937 11.403 ( -6.226 3.484 1.173) 7.230 11.426 ( -4.855 5.555 -1.185) 7.472 11.521 ( 3.615 6.513 1.414) 7.582 11.531 ( 2.729 6.459 0.261) 7.017 11.710 ( 2.514 0.330 6.012) 6.525 11.817 ( 1.652 0.839 -4.344) 4.723 11.890 ( 3.298 3.176 7.255) 8.579 11.907 ( -1.529 2.001 2.254) 3.380 11.949 ( -2.057 2.200 -1.260) 3.265 12.007 ( 2.084 2.977 -2.442) 4.378 12.203 ( 4.362 -1.939 3.735) 6.061 12.240 ( 1.958 2.540 1.756) 3.656 12.264 ( 2.583 -0.467 1.759) 3.160 12.279 ( 1.369 0.858 0.059) 1.616 12.331 ( 0.084 0.228 -4.194) 4.201 12.336 ( 0.110 1.677 -5.287) 5.548 12.386 ( -0.196 0.408 6.344) 6.360 12.413 ( 1.746 1.181 1.179) 2.416 12.466 ( 0.089 2.910 -3.360) 4.445 12.499 ( 0.609 0.333 -4.063) 4.122 12.626 ( 2.940 1.891 -1.050) 3.650 12.649 ( 2.105 1.412 -2.389) 3.483 12.787 ( -1.811 1.587 1.855) 3.040 12.877 ( -1.904 2.838 -6.852) 7.657 12.966 ( 1.443 -1.708 8.923) 9.199 12.991 ( 2.671 0.573 10.102) 10.465 13.090 ( 1.399 -2.370 -1.949) 3.372 13.188 ( -1.289 -0.049 -5.001) 5.165 13.221 ( 0.970 -1.804 3.259) 3.849 13.259 ( -0.735 -2.391 -2.448) 3.500 13.361 ( -0.243 0.727 -4.307) 4.375 13.499 ( -4.221 2.575 -11.639) 12.645 13.817 ( -10.849 0.325 2.058) 11.047 13.899 ( -5.107 -3.872 -5.451) 8.414 14.199 ( 5.704 10.062 6.761) 13.397 14.365 ( 6.970 7.354 -6.878) 12.246 14.416 ( 4.477 6.312 8.068) 11.179 14.547 ( 4.460 3.339 -1.950) 5.903 14.849 ( -3.494 -2.218 1.649) 4.455 14.878 ( -3.464 1.132 -4.476) 5.772 15.148 ( 5.063 -9.561 1.731) 10.957 15.230 ( -2.760 -9.669 0.878) 10.093 15.363 ( -5.140 -0.553 0.498) 5.194 15.563 ( -7.035 -6.817 -10.235) 14.168 15.646 ( 2.560 -4.346 -0.629) 5.083 15.695 ( -2.128 -6.467 -7.452) 10.093 16.001 ( 14.776 12.336 0.219) 19.250 16.043 ( 7.812 7.150 -5.161) 11.781 16.664 ( 4.666 5.391 9.884) 12.187 16.869 ( 2.792 4.436 -10.372) 11.621 17.183 ( -2.431 -0.173 0.354) 2.463 17.272 ( -1.717 -1.438 -7.985) 8.293 17.745 ( -10.358 -7.242 11.688) 17.215 17.974 ( -10.968 -9.034 -10.779) 17.835 ======================= Grid point 107 (42/45) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 11.096 1.804 11.548) 16.116 2.696 ( 12.054 2.763 10.774) 16.402 2.837 ( 0.591 2.520 0.588) 2.654 2.909 ( -12.347 3.859 3.673) 13.447 3.002 ( 8.742 -3.536 0.300) 9.435 3.128 ( 2.632 -3.472 -6.102) 7.498 3.261 ( -11.230 -8.928 3.133) 14.685 3.330 ( -8.767 -3.589 -1.661) 9.617 3.652 ( 6.098 2.636 5.201) 8.437 3.692 ( 5.657 4.135 2.206) 7.346 3.799 ( -5.818 5.198 5.228) 9.392 3.829 ( -6.796 6.221 2.368) 9.513 4.080 ( 1.724 4.508 -2.303) 5.348 4.100 ( -0.422 4.885 -3.819) 6.215 4.343 ( 5.008 -2.744 2.996) 6.448 4.399 ( 0.192 -2.055 -2.375) 3.147 4.639 ( 5.423 -0.487 8.037) 9.708 4.660 ( 5.272 -1.056 4.643) 7.104 4.710 ( -1.547 -1.544 5.408) 5.833 4.771 ( -3.809 -1.914 0.770) 4.332 4.943 ( 5.605 9.245 2.514) 11.100 5.001 ( 0.676 10.073 -2.438) 10.386 5.125 ( 0.659 2.119 2.479) 3.327 5.131 ( 0.659 2.153 2.150) 3.113 5.203 ( 0.492 -2.853 2.210) 3.643 5.250 ( -2.722 -1.660 -0.357) 3.208 5.299 ( 2.743 2.803 -1.420) 4.171 5.380 ( -3.413 2.045 -6.100) 7.283 5.473 ( -1.092 2.245 0.374) 2.524 5.514 ( -3.632 2.569 -2.851) 5.284 5.953 ( 6.030 -0.903 3.262) 6.915 6.002 ( 0.576 -3.340 -0.400) 3.413 6.031 ( 2.925 -2.472 4.768) 6.115 6.098 ( 0.447 -3.229 -2.307) 3.993 6.279 ( -2.972 -1.326 2.066) 3.855 6.288 ( -2.578 0.891 0.983) 2.900 6.333 ( -1.661 4.683 2.730) 5.670 6.381 ( -5.290 1.568 -0.978) 5.604 6.463 ( -1.360 -2.181 2.384) 3.505 6.481 ( -2.788 -1.951 1.180) 3.602 6.630 ( 4.254 -0.972 1.995) 4.798 6.731 ( -3.631 1.820 -6.404) 7.583 6.816 ( 0.433 -0.347 0.741) 0.926 6.839 ( -1.656 -2.868 -1.159) 3.508 6.909 ( 0.240 1.975 1.467) 2.472 6.959 ( -2.351 1.534 -3.297) 4.331 6.986 ( -4.824 -0.045 0.656) 4.869 7.005 ( -3.861 0.771 -1.023) 4.067 7.354 ( 1.034 1.746 3.290) 3.865 7.382 ( -1.710 2.532 0.699) 3.134 7.471 ( 3.111 -6.965 0.668) 7.658 7.512 ( -0.395 -8.662 -2.597) 9.051 7.562 ( 0.928 -4.731 2.788) 5.569 7.585 ( 0.042 -3.175 1.862) 3.681 7.677 ( 4.300 -5.560 5.349) 8.833 7.740 ( -0.440 -4.171 1.133) 4.345 7.917 ( 2.033 -6.596 0.227) 6.906 7.980 ( -3.057 -6.247 -3.779) 7.915 8.057 ( 0.578 -1.409 0.965) 1.803 8.073 ( 0.113 -5.192 0.056) 5.194 8.150 ( 3.038 4.331 1.894) 5.619 8.222 ( -0.965 1.394 -4.798) 5.088 8.280 ( 2.196 5.214 2.258) 6.091 8.337 ( -1.702 4.127 -2.777) 5.257 8.537 ( 6.392 4.041 3.815) 8.470 8.582 ( 5.357 5.572 0.636) 7.756 8.690 ( 3.734 1.149 5.898) 7.075 8.775 ( -0.246 4.035 4.375) 5.957 8.833 ( 0.787 1.997 1.746) 2.767 8.838 ( -1.162 1.653 -4.246) 4.703 8.887 ( 2.832 -1.660 -2.743) 4.278 8.934 ( -2.620 -1.276 -3.620) 4.648 9.009 ( -3.641 -2.384 4.147) 6.011 9.072 ( -8.831 -2.809 1.040) 9.325 9.184 ( 1.589 -0.707 5.577) 5.842 9.227 ( -1.394 -2.337 2.583) 3.752 9.297 ( 3.443 3.228 6.711) 8.205 9.376 ( 2.840 1.942 0.572) 3.488 9.396 ( -4.192 2.294 5.775) 7.496 9.441 ( -1.408 0.806 -2.462) 2.948 9.582 ( 3.565 3.846 -0.626) 5.281 9.619 ( -0.167 6.262 -4.149) 7.513 9.852 ( 3.608 -9.500 0.454) 10.173 9.916 ( -0.951 -7.553 -6.013) 9.701 10.027 ( 0.649 -0.794 8.945) 9.004 10.075 ( -3.302 -1.720 1.836) 4.152 10.140 ( 2.909 -0.901 3.128) 4.365 10.214 ( -2.674 -0.052 1.100) 2.892 10.275 ( 0.600 -2.915 2.607) 3.957 10.333 ( -0.622 -0.885 8.291) 8.361 10.389 ( 0.277 -4.371 0.087) 4.380 10.407 ( -2.285 -6.543 1.649) 7.124 10.451 ( 4.150 -5.276 -7.056) 9.739 10.580 ( -4.193 -0.459 -7.992) 9.037 10.702 ( 2.118 -1.719 -0.704) 2.817 10.735 ( -0.541 -4.264 -1.849) 4.679 10.757 ( -0.643 -4.335 -1.567) 4.654 10.808 ( -2.046 2.132 -2.280) 3.733 10.918 ( -0.589 -0.878 -2.045) 2.302 11.013 ( -5.732 0.248 -7.091) 9.121 11.115 ( 4.949 4.457 3.290) 7.428 11.190 ( 4.190 2.291 -4.150) 6.327 11.243 ( -7.497 4.489 2.762) 9.165 11.301 ( -6.081 4.013 -2.872) 7.832 11.626 ( 4.797 2.140 1.130) 5.373 11.630 ( 5.069 1.307 1.291) 5.391 11.773 ( 1.844 -0.155 4.247) 4.632 11.820 ( -2.542 -1.283 -0.153) 2.851 11.872 ( -0.286 4.616 4.327) 6.333 11.903 ( -2.059 5.106 2.769) 6.163 11.974 ( 3.901 3.069 1.776) 5.272 12.027 ( -0.690 2.895 -0.993) 3.137 12.252 ( 1.479 2.064 2.163) 3.336 12.267 ( 1.145 -1.184 3.382) 3.762 12.296 ( -0.246 -0.298 -0.109) 0.401 12.304 ( -0.829 0.729 -1.974) 2.262 12.330 ( 2.192 1.154 0.814) 2.608 12.374 ( -1.075 0.633 4.392) 4.565 12.434 ( 4.194 -0.574 -4.526) 6.197 12.446 ( 0.988 2.067 0.785) 2.422 12.476 ( 2.990 0.899 -2.386) 3.930 12.543 ( 1.988 -1.322 -7.509) 7.880 12.625 ( -1.520 -1.209 -0.249) 1.958 12.669 ( -1.986 1.127 -3.774) 4.411 12.756 ( 0.597 5.797 1.604) 6.044 12.811 ( -3.855 5.985 -3.534) 7.948 13.018 ( 3.439 -0.943 4.320) 5.602 13.081 ( 5.102 -1.761 2.702) 6.035 13.108 ( -3.415 -1.783 1.101) 4.007 13.150 ( 2.514 -2.405 -0.745) 3.557 13.214 ( -4.860 -0.974 -1.720) 5.246 13.224 ( -3.262 -3.302 -3.229) 5.654 13.369 ( 6.506 2.508 4.126) 8.102 13.515 ( -0.781 1.644 -2.575) 3.153 13.622 ( -2.874 -3.284 -4.834) 6.512 13.746 ( -8.438 -6.847 -10.453) 15.078 14.287 ( 3.487 10.636 4.128) 11.930 14.354 ( -2.746 8.986 -1.931) 9.593 14.589 ( 5.720 7.887 12.265) 15.664 14.677 ( 0.196 5.994 11.998) 13.413 14.780 ( 4.996 6.565 -5.644) 9.995 14.911 ( 2.070 3.769 -10.364) 11.221 15.140 ( -1.971 -10.258 2.397) 10.717 15.270 ( 6.221 -12.130 -0.191) 13.634 15.292 ( -7.192 -8.748 -4.365) 12.137 15.382 ( -5.622 -7.298 -13.631) 16.452 15.631 ( -1.362 -8.383 -3.603) 9.225 15.655 ( -2.155 -9.254 -5.107) 10.787 16.235 ( 8.167 16.910 2.038) 18.889 16.267 ( 6.871 19.248 -0.468) 20.443 16.779 ( 4.819 3.269 2.499) 6.336 16.868 ( -3.432 4.788 -6.769) 8.974 17.186 ( 5.687 -3.847 3.895) 7.894 17.335 ( 5.295 -5.333 -9.587) 12.181 17.482 ( -9.660 -8.321 9.328) 15.798 17.679 ( -15.666 -8.662 -9.762) 20.390 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 0.000 5.447 10.258) 11.614 2.430 ( 0.000 1.575 7.030) 7.204 2.572 ( 0.000 0.418 3.086) 3.114 2.691 ( 0.000 -8.412 -6.054) 10.364 3.166 ( 0.000 0.776 5.950) 6.000 3.259 ( 0.000 -5.096 -0.519) 5.122 3.389 ( 0.000 -0.313 1.649) 1.678 3.465 ( 0.000 -6.082 -3.671) 7.104 3.719 ( 0.000 11.337 5.659) 12.671 3.764 ( 0.000 8.937 2.767) 9.356 3.933 ( 0.000 -0.045 3.376) 3.377 3.989 ( 0.000 -4.804 2.060) 5.227 4.123 ( 0.000 2.420 3.013) 3.864 4.167 ( 0.000 -2.602 3.852) 4.648 4.303 ( 0.000 5.785 -0.782) 5.837 4.357 ( 0.000 0.284 -1.957) 1.977 4.465 ( 0.000 2.058 5.497) 5.870 4.488 ( 0.000 0.489 2.156) 2.210 4.744 ( 0.000 1.121 1.159) 1.612 4.781 ( 0.000 -1.996 -1.830) 2.708 4.884 ( 0.000 10.070 6.168) 11.809 5.009 ( 0.000 8.790 -6.007) 10.646 5.093 ( 0.000 -7.353 4.084) 8.411 5.170 ( 0.000 -3.125 -1.996) 3.709 5.283 ( 0.000 -0.157 -2.400) 2.405 5.308 ( 0.000 1.183 -2.139) 2.444 5.359 ( 0.000 3.152 -0.043) 3.152 5.378 ( 0.000 11.105 2.399) 11.361 5.542 ( 0.000 -5.662 6.520) 8.635 5.606 ( 0.000 -6.026 0.228) 6.030 5.767 ( 0.000 -0.423 0.850) 0.949 5.807 ( 0.000 -4.677 -2.810) 5.456 6.148 ( 0.000 3.433 2.151) 4.051 6.161 ( 0.000 2.457 0.747) 2.568 6.291 ( 0.000 3.973 2.438) 4.662 6.320 ( 0.000 2.567 -0.406) 2.599 6.445 ( 0.000 -4.213 6.059) 7.379 6.446 ( 0.000 -3.421 2.268) 4.104 6.465 ( 0.000 -1.280 3.606) 3.826 6.504 ( 0.000 -4.078 7.371) 8.424 6.623 ( 0.000 0.252 -6.746) 6.750 6.672 ( 0.000 -4.153 -7.337) 8.431 6.898 ( 0.000 1.426 2.403) 2.795 6.915 ( 0.000 2.845 1.862) 3.400 6.988 ( 0.000 -1.530 6.785) 6.955 7.067 ( 0.000 -4.797 -0.024) 4.797 7.168 ( 0.000 1.632 2.375) 2.881 7.217 ( 0.000 -1.423 1.327) 1.946 7.292 ( 0.000 3.530 -2.117) 4.116 7.362 ( 0.000 -1.983 -4.359) 4.789 7.388 ( 0.000 1.783 5.140) 5.440 7.472 ( 0.000 2.428 -4.033) 4.708 7.505 ( 0.000 -3.241 1.981) 3.798 7.522 ( 0.000 -0.776 -0.380) 0.864 7.650 ( 0.000 -2.038 1.836) 2.743 7.695 ( 0.000 -3.833 -3.722) 5.343 7.742 ( 0.000 -2.887 -0.945) 3.038 7.807 ( 0.000 -8.945 -5.631) 10.570 7.915 ( 0.000 2.843 4.508) 5.330 7.975 ( 0.000 -1.935 -1.731) 2.596 8.142 ( 0.000 4.904 2.829) 5.662 8.212 ( 0.000 0.490 -2.497) 2.544 8.250 ( 0.000 2.300 -2.224) 3.200 8.260 ( 0.000 3.542 -1.451) 3.827 8.529 ( 0.000 1.437 -0.329) 1.474 8.532 ( 0.000 0.760 -0.692) 1.028 8.591 ( 0.000 0.951 4.723) 4.818 8.633 ( 0.000 -4.085 -0.922) 4.188 8.718 ( 0.000 -4.456 6.105) 7.558 8.726 ( 0.000 -8.032 2.162) 8.318 8.916 ( 0.000 2.515 4.967) 5.568 8.967 ( 0.000 0.060 1.392) 1.393 9.148 ( 0.000 7.443 4.395) 8.643 9.170 ( 0.000 3.797 -1.127) 3.961 9.221 ( 0.000 2.413 7.738) 8.106 9.242 ( 0.000 -2.018 1.395) 2.453 9.289 ( 0.000 -3.616 -1.718) 4.003 9.298 ( 0.000 -4.754 -0.099) 4.755 9.524 ( 0.000 2.858 -1.374) 3.171 9.542 ( 0.000 0.695 -3.098) 3.175 9.672 ( 0.000 1.429 4.026) 4.272 9.742 ( 0.000 -2.212 -5.344) 5.784 9.851 ( 0.000 10.882 2.780) 11.232 9.884 ( 0.000 13.453 -4.051) 14.050 9.949 ( 0.000 0.226 5.531) 5.536 10.039 ( 0.000 -6.616 -1.443) 6.772 10.101 ( 0.000 -7.962 2.653) 8.392 10.134 ( 0.000 -7.003 -1.519) 7.166 10.211 ( 0.000 -3.726 -0.121) 3.728 10.232 ( 0.000 -3.013 -2.287) 3.782 10.353 ( 0.000 -0.747 3.248) 3.333 10.398 ( 0.000 -1.284 12.116) 12.184 10.424 ( 0.000 3.463 2.345) 4.182 10.566 ( 0.000 -7.676 2.183) 7.980 10.660 ( 0.000 -2.337 -0.440) 2.378 10.665 ( 0.000 -2.553 -0.756) 2.663 10.846 ( 0.000 4.940 -4.406) 6.619 10.858 ( 0.000 -0.151 -1.964) 1.970 10.887 ( 0.000 -2.698 -1.349) 3.017 10.947 ( 0.000 -4.453 -8.449) 9.550 11.034 ( 0.000 -0.522 -6.230) 6.252 11.062 ( 0.000 -3.186 -6.771) 7.483 11.565 ( 0.000 3.506 3.223) 4.762 11.596 ( 0.000 0.912 0.282) 0.955 11.623 ( 0.000 4.838 3.664) 6.069 11.673 ( 0.000 0.449 1.344) 1.417 11.729 ( 0.000 9.912 2.847) 10.313 11.838 ( 0.000 3.121 -2.942) 4.289 11.894 ( 0.000 -2.322 0.492) 2.373 11.918 ( 0.000 -2.773 -0.087) 2.774 11.996 ( 0.000 0.917 1.834) 2.051 12.030 ( 0.000 0.114 1.136) 1.142 12.111 ( 0.000 1.022 -1.528) 1.839 12.166 ( 0.000 -1.921 -3.318) 3.834 12.312 ( 0.000 2.319 2.457) 3.378 12.326 ( 0.000 0.926 2.371) 2.545 12.341 ( 0.000 1.416 2.486) 2.862 12.382 ( 0.000 -0.767 0.324) 0.833 12.395 ( 0.000 0.771 4.802) 4.864 12.398 ( 0.000 1.271 1.843) 2.238 12.530 ( 0.000 3.869 -4.822) 6.182 12.563 ( 0.000 1.227 -5.363) 5.501 12.595 ( 0.000 0.799 -0.338) 0.867 12.608 ( 0.000 -0.927 -1.860) 2.078 12.823 ( 0.000 1.932 3.918) 4.368 12.880 ( 0.000 -3.014 5.441) 6.220 12.948 ( 0.000 2.948 -6.556) 7.188 13.014 ( 0.000 0.444 5.312) 5.331 13.033 ( 0.000 -0.408 2.718) 2.749 13.118 ( 0.000 -5.304 13.263) 14.284 13.223 ( 0.000 0.504 -1.851) 1.919 13.228 ( 0.000 -0.562 -1.679) 1.771 13.454 ( 0.000 5.803 -14.198) 15.338 13.563 ( 0.000 -3.700 -17.804) 18.185 14.065 ( 0.000 5.675 -2.567) 6.229 14.082 ( 0.000 3.330 -4.540) 5.630 14.162 ( 0.000 4.419 6.448) 7.817 14.226 ( 0.000 -0.793 1.121) 1.373 14.618 ( 0.000 -7.928 0.721) 7.961 14.629 ( 0.000 -9.094 -0.120) 9.095 14.660 ( 0.000 11.707 4.616) 12.585 14.726 ( 0.000 7.330 -1.689) 7.522 15.119 ( 0.000 -2.206 0.525) 2.267 15.159 ( 0.000 -10.123 -1.136) 10.187 15.423 ( 0.000 -4.024 0.660) 4.077 15.434 ( 0.000 -0.486 0.818) 0.951 15.727 ( 0.000 3.396 -6.309) 7.165 15.824 ( 0.000 3.015 -0.446) 3.048 15.825 ( 0.000 2.496 0.355) 2.521 15.841 ( 0.000 -4.560 -15.462) 16.121 16.767 ( 0.000 5.944 2.936) 6.630 16.858 ( 0.000 -2.417 -6.189) 6.644 17.279 ( 0.000 5.713 1.734) 5.970 17.360 ( 0.000 1.583 -5.542) 5.763 17.717 ( 0.000 -2.348 6.591) 6.997 17.856 ( 0.000 -12.021 -6.701) 13.762 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.20 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 9.810 3.976 10.642) 15.010 2.526 ( 9.090 3.827 6.395) 11.754 2.653 ( 6.889 -1.490 2.735) 7.561 2.757 ( 6.371 -7.807 -5.997) 11.726 3.121 ( -4.645 2.258 6.223) 8.087 3.217 ( -4.963 -0.031 -0.730) 5.017 3.309 ( -6.887 -4.578 2.422) 8.617 3.396 ( -6.034 -7.511 -3.472) 10.241 3.695 ( -0.952 10.038 6.171) 11.821 3.742 ( -0.681 6.264 1.900) 6.581 3.951 ( 0.980 2.694 4.171) 5.061 4.010 ( 0.834 -2.349 0.937) 2.662 4.136 ( 1.197 3.100 1.931) 3.843 4.180 ( 1.236 -1.099 1.493) 2.228 4.266 ( -2.849 5.608 1.266) 6.417 4.355 ( -1.283 -1.433 -4.816) 5.186 4.507 ( 5.527 1.015 7.385) 9.279 4.535 ( 4.925 -1.327 4.452) 6.770 4.727 ( -1.681 0.372 1.550) 2.317 4.763 ( -1.678 -2.787 -1.198) 3.467 4.978 ( 6.084 7.692 4.360) 10.733 5.088 ( 2.948 4.225 -4.072) 6.566 5.116 ( 2.772 -2.175 2.729) 4.456 5.198 ( 2.457 -0.714 -2.008) 3.252 5.252 ( -1.837 3.220 -0.483) 3.739 5.291 ( -1.279 0.304 -3.480) 3.720 5.378 ( 2.424 3.498 0.128) 4.258 5.387 ( 0.917 11.035 2.403) 11.331 5.527 ( -1.341 -5.198 5.109) 7.411 5.578 ( -2.116 -4.407 -0.007) 4.888 5.799 ( 2.820 -2.117 1.715) 3.921 5.831 ( 2.431 -5.644 -1.137) 6.250 6.061 ( -5.584 2.534 2.929) 6.796 6.090 ( -4.399 -0.025 -0.119) 4.401 6.312 ( 0.974 1.737 1.450) 2.463 6.321 ( -0.805 1.164 0.467) 1.490 6.424 ( -2.061 -1.089 5.954) 6.394 6.437 ( -0.235 -1.698 2.874) 3.347 6.470 ( -1.081 -2.181 2.096) 3.212 6.491 ( -2.057 -3.615 5.582) 6.961 6.638 ( 1.364 4.221 -4.066) 6.017 6.710 ( 3.109 -2.392 -7.840) 8.766 6.868 ( -2.490 1.331 3.301) 4.344 6.886 ( -3.610 -0.607 2.450) 4.404 6.973 ( -1.402 0.853 3.768) 4.110 7.038 ( -3.110 -3.887 -1.358) 5.159 7.085 ( -5.044 1.967 0.708) 5.460 7.123 ( -7.312 -0.052 -1.480) 7.460 7.274 ( -0.358 0.699 0.939) 1.224 7.352 ( -0.862 -3.816 -4.875) 6.251 7.405 ( 0.619 -0.408 3.847) 3.918 7.464 ( -1.750 -2.509 -2.159) 3.744 7.506 ( 0.476 2.781 0.838) 2.943 7.535 ( 1.420 -2.090 1.780) 3.091 7.589 ( -4.045 -0.651 -2.136) 4.621 7.629 ( -1.324 -3.643 -4.330) 5.812 7.816 ( 3.700 -4.772 1.603) 6.247 7.845 ( 1.447 -7.858 -0.085) 7.990 7.918 ( 0.519 2.881 3.651) 4.680 7.992 ( 0.741 -2.769 -2.881) 4.064 8.207 ( 4.096 4.448 1.349) 6.195 8.259 ( 1.489 3.332 -3.014) 4.733 8.297 ( 5.537 -0.954 -1.634) 5.851 8.308 ( 4.084 2.598 -1.393) 5.037 8.536 ( 1.489 4.774 0.198) 5.005 8.538 ( 1.275 2.545 -0.311) 2.863 8.625 ( 3.823 -2.322 3.802) 5.870 8.666 ( 3.542 -5.596 -0.737) 6.664 8.736 ( 1.568 -3.686 5.761) 7.017 8.774 ( 4.398 -3.659 5.278) 7.784 8.937 ( 1.257 4.809 5.462) 7.385 9.012 ( 1.946 1.060 0.021) 2.216 9.136 ( -3.714 0.710 9.361) 10.096 9.150 ( -2.021 0.781 8.551) 8.821 9.195 ( -2.155 2.776 0.822) 3.609 9.247 ( 2.966 1.827 2.056) 4.045 9.293 ( -1.078 -0.842 -5.503) 5.670 9.339 ( 3.712 -4.106 -4.762) 7.302 9.441 ( -4.642 2.794 0.950) 5.500 9.475 ( -4.307 -0.259 -1.065) 4.444 9.706 ( 1.355 0.202 0.772) 1.573 9.728 ( -1.988 1.567 -3.632) 4.428 9.791 ( -4.336 8.188 -1.365) 9.365 9.867 ( -1.454 4.672 -4.168) 6.427 9.999 ( -0.236 -7.393 2.793) 7.906 10.010 ( 1.994 -1.349 1.476) 2.824 10.043 ( -2.319 -3.939 4.496) 6.412 10.151 ( -1.496 -9.211 -1.798) 9.503 10.264 ( 3.808 2.168 -0.411) 4.401 10.297 ( 4.235 -0.708 -2.088) 4.775 10.327 ( -2.179 -0.820 5.262) 5.754 10.371 ( -1.425 -0.656 12.739) 12.836 10.392 ( -2.433 2.219 2.707) 4.263 10.535 ( -1.774 -8.165 2.074) 8.609 10.644 ( -0.926 -1.603 -3.635) 4.079 10.653 ( -0.681 -2.995 -3.625) 4.751 10.769 ( -2.349 2.571 -3.148) 4.694 10.825 ( -2.580 -2.029 -7.813) 8.475 10.997 ( 3.788 0.000 -0.495) 3.820 11.028 ( 4.092 1.355 -4.092) 5.943 11.035 ( 1.594 -2.595 -6.026) 6.752 11.078 ( 2.235 -2.819 -5.319) 6.421 11.475 ( -7.047 2.681 2.607) 7.977 11.499 ( -7.232 0.740 0.470) 7.285 11.643 ( 0.950 4.022 2.386) 4.772 11.666 ( 0.192 2.848 0.189) 2.861 11.764 ( 2.619 6.360 4.120) 8.018 11.847 ( -1.037 1.214 -3.176) 3.555 11.911 ( 2.789 -1.235 3.107) 4.354 11.930 ( 1.743 -1.708 1.768) 3.014 11.996 ( 0.461 2.932 2.516) 3.891 12.042 ( 1.127 -0.582 0.094) 1.272 12.188 ( 5.395 1.199 -0.723) 5.574 12.224 ( 4.523 -1.873 -2.160) 5.351 12.307 ( -0.521 2.366 1.927) 3.095 12.320 ( -0.471 0.797 2.105) 2.299 12.326 ( -0.090 1.010 -0.398) 1.089 12.352 ( -1.266 -0.988 1.641) 2.296 12.405 ( 0.886 1.475 1.086) 2.035 12.425 ( 1.472 -0.269 0.049) 1.497 12.518 ( -0.561 1.966 -1.999) 2.859 12.534 ( -0.696 1.446 -1.426) 2.147 12.645 ( 1.385 1.054 -0.877) 1.949 12.673 ( 2.907 -0.394 -2.534) 3.877 12.844 ( 1.600 3.642 4.389) 5.923 12.915 ( 2.111 -2.821 6.554) 7.441 12.947 ( 1.470 2.975 -2.251) 4.010 13.012 ( 0.368 -2.518 0.944) 2.715 13.042 ( 0.884 2.746 6.523) 7.132 13.136 ( -0.208 -4.092 2.810) 4.968 13.213 ( 0.080 -0.158 -4.305) 4.309 13.217 ( -0.959 -0.999 -4.246) 4.466 13.411 ( -3.140 3.549 -7.525) 8.892 13.490 ( -4.729 -3.198 -12.060) 13.343 13.836 ( -11.829 2.210 -0.310) 12.038 13.872 ( -11.547 -0.557 -4.465) 12.393 14.413 ( 11.527 9.141 6.382) 16.036 14.486 ( 15.930 4.059 0.795) 16.458 14.594 ( -2.209 5.300 0.471) 5.761 14.625 ( 2.319 3.704 -0.832) 4.448 14.723 ( 5.712 -6.352 5.132) 9.966 14.803 ( 4.888 -6.498 -1.360) 8.244 15.038 ( -4.475 1.117 2.699) 5.344 15.167 ( -1.129 -2.928 -6.716) 7.413 15.318 ( -6.927 -3.248 1.950) 7.895 15.410 ( -3.963 -1.394 -3.073) 5.205 15.513 ( -8.568 -3.897 -7.182) 11.840 15.599 ( -8.555 -5.514 -12.574) 16.177 16.186 ( 19.267 5.575 0.778) 20.072 16.205 ( 21.821 4.911 -0.776) 22.380 16.784 ( 1.670 5.494 3.184) 6.566 16.888 ( 2.819 -3.401 -7.122) 8.381 17.223 ( -4.693 4.627 0.956) 6.660 17.296 ( -5.554 1.546 -5.363) 7.874 17.598 ( -10.959 -2.712 6.422) 12.989 17.738 ( -10.725 -12.038 -6.908) 17.540 ======================= Grid point 112 (45/45) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 11.205 4.372 7.656) 14.258 2.774 ( 10.942 4.886 2.112) 12.169 2.825 ( 9.154 -4.943 6.904) 12.485 2.929 ( 5.851 -7.970 -1.327) 9.976 2.979 ( -7.202 5.408 4.533) 10.083 3.054 ( -6.689 5.115 -3.067) 8.962 3.132 ( -9.647 -6.706 5.726) 13.070 3.208 ( -10.404 -7.882 -1.189) 13.107 3.768 ( 7.042 6.835 3.496) 10.418 3.793 ( 5.822 4.931 0.977) 7.692 3.917 ( -4.367 4.435 4.203) 7.510 3.960 ( -6.008 2.400 0.919) 6.535 4.164 ( 1.264 3.784 -0.085) 3.991 4.188 ( -0.995 4.537 -1.773) 4.972 4.259 ( 2.372 -4.605 2.673) 5.829 4.318 ( -2.583 -5.787 -2.841) 6.945 4.640 ( 5.228 0.159 7.485) 9.131 4.643 ( 4.798 -0.445 5.768) 7.516 4.693 ( -1.115 0.430 3.471) 3.671 4.727 ( -2.192 -2.160 1.841) 3.586 5.059 ( 2.197 2.264 -1.500) 3.494 5.101 ( -0.757 0.440 -2.404) 2.558 5.125 ( -1.067 -1.705 -2.428) 3.153 5.167 ( -3.443 -2.816 -3.533) 5.681 5.281 ( 2.204 9.269 3.240) 10.064 5.305 ( 0.905 7.571 0.085) 7.626 5.416 ( 2.125 2.659 2.908) 4.477 5.446 ( 0.740 -2.801 -0.485) 2.937 5.519 ( 2.306 9.127 3.110) 9.914 5.548 ( -0.277 5.261 0.146) 5.271 5.837 ( -0.636 -9.461 4.149) 10.350 5.851 ( -1.877 -10.425 2.771) 10.949 6.047 ( 6.195 3.048 1.740) 7.121 6.079 ( 4.839 0.371 -1.617) 5.115 6.249 ( -6.435 -0.347 2.986) 7.103 6.275 ( -6.779 -1.905 0.243) 7.046 6.396 ( 0.678 0.946 3.928) 4.097 6.406 ( -1.169 0.141 3.726) 3.908 6.425 ( -1.204 -0.701 1.633) 2.147 6.443 ( -2.608 -1.558 1.688) 3.475 6.690 ( 3.791 5.461 0.042) 6.649 6.759 ( -0.945 0.457 -4.230) 4.358 6.804 ( -1.195 -0.265 -0.716) 1.418 6.820 ( -1.520 -1.370 -0.766) 2.185 6.945 ( -0.715 1.199 0.220) 1.413 6.958 ( -2.406 -0.141 -0.773) 2.531 6.986 ( -3.556 0.561 -1.186) 3.790 7.006 ( -4.076 -0.691 -2.049) 4.614 7.303 ( 2.655 -1.997 0.622) 3.380 7.342 ( -0.213 -4.603 -3.093) 5.550 7.387 ( -1.582 -3.859 0.994) 4.287 7.401 ( -3.283 -4.356 -0.371) 5.467 7.521 ( 0.922 3.526 0.700) 3.711 7.535 ( -0.612 0.771 0.926) 1.351 7.596 ( 2.926 -3.728 -1.446) 4.955 7.632 ( 0.192 -5.052 -3.422) 6.104 7.849 ( 0.696 -0.745 3.025) 3.192 7.875 ( -0.031 -0.537 0.833) 0.992 7.932 ( 1.440 -4.708 2.843) 5.686 7.976 ( -1.960 -4.918 -1.320) 5.456 8.268 ( 2.288 5.000 -0.663) 5.539 8.297 ( 0.607 4.286 -3.773) 5.742 8.348 ( 0.986 -0.325 -0.385) 1.107 8.375 ( 0.116 -0.757 -2.659) 2.767 8.632 ( 8.354 5.221 4.406) 10.792 8.670 ( 9.283 2.813 0.970) 9.748 8.737 ( 4.234 0.420 6.058) 7.403 8.757 ( 3.255 -3.724 3.910) 6.304 8.791 ( 4.519 0.100 4.671) 6.500 8.836 ( -1.338 -2.613 4.058) 5.008 8.907 ( -4.375 1.947 5.843) 7.555 8.955 ( -8.042 -2.635 5.493) 10.090 9.035 ( -0.189 6.288 1.287) 6.421 9.107 ( -4.808 3.892 -1.858) 6.459 9.152 ( -0.777 -2.927 4.302) 5.261 9.180 ( -4.170 -0.905 -1.055) 4.396 9.364 ( 4.596 2.569 2.300) 5.746 9.407 ( 2.031 -1.048 1.895) 2.969 9.421 ( -0.036 1.643 0.667) 1.774 9.435 ( 0.368 -0.402 -1.047) 1.181 9.678 ( -0.627 3.936 -0.445) 4.010 9.700 ( -1.010 -0.165 -4.215) 4.337 9.745 ( -0.561 0.464 -4.850) 4.904 9.792 ( -4.158 -3.642 -8.050) 9.765 10.001 ( -0.087 -0.707 1.991) 2.114 10.017 ( 0.002 -1.014 1.010) 1.431 10.068 ( 2.030 -6.105 6.167) 8.912 10.102 ( -2.091 -7.416 0.886) 7.756 10.254 ( -1.662 2.502 4.834) 5.692 10.270 ( -2.302 -1.533 8.940) 9.358 10.306 ( -1.921 -3.074 7.785) 8.587 10.325 ( -1.978 -2.887 2.880) 4.532 10.489 ( 7.322 5.411 -3.941) 9.921 10.559 ( 1.537 -0.410 -4.886) 5.139 10.630 ( 0.363 -3.166 -4.600) 5.596 10.650 ( -0.183 -4.124 -5.501) 6.878 10.762 ( 2.644 2.474 -3.279) 4.885 10.818 ( 2.906 -1.931 -7.625) 8.385 10.907 ( -7.483 1.358 -1.634) 7.779 10.967 ( -7.170 -3.491 -6.772) 10.462 11.181 ( 7.412 2.001 0.446) 7.691 11.203 ( 7.092 -0.212 -1.794) 7.318 11.328 ( -6.447 2.550 1.671) 7.132 11.351 ( -6.599 0.410 -0.610) 6.640 11.682 ( 2.841 2.600 1.637) 4.185 11.691 ( 2.153 2.490 0.859) 3.402 11.768 ( -2.140 0.001 2.235) 3.094 11.788 ( -3.862 -1.516 0.432) 4.171 11.970 ( 3.716 4.311 5.673) 8.036 12.015 ( 0.491 3.780 6.017) 7.122 12.027 ( 4.116 1.301 0.493) 4.344 12.065 ( 0.387 -0.282 1.784) 1.847 12.265 ( 1.521 1.428 2.936) 3.602 12.284 ( -0.535 1.865 1.526) 2.468 12.302 ( 1.468 -0.829 1.763) 2.439 12.324 ( -0.527 0.063 -1.086) 1.209 12.358 ( 2.913 1.242 -1.845) 3.664 12.381 ( 4.815 -1.255 -1.031) 5.082 12.409 ( -0.866 1.491 -0.511) 1.798 12.452 ( 0.193 -2.084 -0.549) 2.164 12.515 ( 0.389 1.415 -1.742) 2.278 12.538 ( 1.568 1.272 -3.856) 4.352 12.603 ( -3.885 0.022 -1.212) 4.070 12.654 ( -4.404 -2.614 -4.348) 6.718 12.895 ( 3.029 6.032 4.284) 7.995 12.935 ( -0.074 3.774 1.393) 4.024 13.010 ( 0.771 0.286 3.337) 3.437 13.035 ( 2.463 -2.081 0.911) 3.351 13.073 ( -0.910 -0.802 -0.096) 1.217 13.100 ( 3.763 -2.409 2.143) 4.955 13.166 ( -4.649 -0.419 -7.189) 8.571 13.196 ( -3.779 -1.924 -5.307) 6.794 13.418 ( 6.213 2.518 0.546) 6.726 13.486 ( 4.586 -3.705 -4.861) 7.641 13.605 ( -10.194 1.297 -0.900) 10.316 13.645 ( -9.624 -2.752 -4.972) 11.177 14.536 ( 1.529 12.509 5.673) 13.821 14.556 ( -1.138 9.709 2.964) 10.215 14.706 ( 6.007 -0.715 8.167) 10.164 14.800 ( 2.785 -1.887 13.645) 14.053 14.854 ( 6.503 -5.560 -4.123) 9.497 14.896 ( 7.211 -0.488 -0.155) 7.229 15.017 ( 3.609 5.299 -5.922) 8.727 15.141 ( 0.950 5.701 -7.818) 9.723 15.183 ( -7.837 -8.708 -7.851) 14.103 15.260 ( -8.245 2.769 -8.739) 12.330 15.395 ( -2.230 -12.804 -5.752) 14.213 15.445 ( -5.952 -10.403 -9.417) 15.243 16.566 ( 15.116 13.372 5.272) 20.860 16.645 ( 15.107 12.825 -1.220) 19.855 16.831 ( 3.182 1.426 5.557) 6.560 16.939 ( -0.617 -1.087 -5.349) 5.493 17.153 ( -1.839 1.539 -3.288) 4.069 17.201 ( 2.915 -5.959 -5.955) 8.915 17.297 ( -15.519 -4.315 6.045) 17.204 17.446 ( -15.448 -12.272 -7.849) 21.234 =================== 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 3/35100 10.0 1031.458 1009.884 2046.408 0.000 0.000 0.000 3/35100 20.0 323.518 333.346 371.527 0.000 0.000 0.000 3/35100 30.0 114.839 116.406 116.714 0.000 0.000 0.000 3/35100 40.0 53.754 54.013 52.294 0.000 0.000 0.000 3/35100 50.0 30.042 30.260 28.598 0.000 0.000 0.000 3/35100 60.0 18.997 19.222 17.877 0.000 0.000 0.000 3/35100 70.0 13.131 13.326 12.272 0.000 0.000 0.000 3/35100 80.0 9.693 9.849 9.019 0.000 0.000 0.000 3/35100 90.0 7.521 7.641 6.977 0.000 0.000 0.000 3/35100 100.0 6.065 6.157 5.616 0.000 0.000 0.000 3/35100 110.0 5.041 5.112 4.663 0.000 0.000 0.000 3/35100 120.0 4.292 4.349 3.970 0.000 0.000 0.000 3/35100 130.0 3.728 3.774 3.448 0.000 0.000 0.000 3/35100 140.0 3.290 3.328 3.045 0.000 0.000 0.000 3/35100 150.0 2.942 2.974 2.725 0.000 0.000 0.000 3/35100 160.0 2.660 2.688 2.467 0.000 0.000 0.000 3/35100 170.0 2.428 2.452 2.254 0.000 0.000 0.000 3/35100 180.0 2.234 2.255 2.076 0.000 0.000 0.000 3/35100 190.0 2.069 2.089 1.926 0.000 0.000 0.000 3/35100 200.0 1.927 1.946 1.796 0.000 0.000 0.000 3/35100 210.0 1.805 1.822 1.684 0.000 0.000 0.000 3/35100 220.0 1.698 1.713 1.586 0.000 0.000 0.000 3/35100 230.0 1.603 1.618 1.499 0.000 0.000 0.000 3/35100 240.0 1.519 1.533 1.422 0.000 0.000 0.000 3/35100 250.0 1.443 1.457 1.353 0.000 0.000 0.000 3/35100 260.0 1.375 1.388 1.291 0.000 0.000 0.000 3/35100 270.0 1.314 1.327 1.234 0.000 0.000 0.000 3/35100 280.0 1.258 1.270 1.183 0.000 0.000 0.000 3/35100 290.0 1.207 1.219 1.136 0.000 0.000 0.000 3/35100 300.0 1.160 1.171 1.093 0.000 0.000 0.000 3/35100 310.0 1.117 1.128 1.053 0.000 0.000 0.000 3/35100 320.0 1.077 1.087 1.016 0.000 0.000 0.000 3/35100 330.0 1.040 1.050 0.981 0.000 0.000 0.000 3/35100 340.0 1.005 1.015 0.949 0.000 0.000 0.000 3/35100 350.0 0.973 0.983 0.920 0.000 0.000 0.000 3/35100 360.0 0.943 0.953 0.892 0.000 0.000 0.000 3/35100 370.0 0.915 0.924 0.865 0.000 0.000 0.000 3/35100 380.0 0.888 0.897 0.841 0.000 0.000 0.000 3/35100 390.0 0.863 0.872 0.818 0.000 0.000 0.000 3/35100 400.0 0.839 0.848 0.796 0.000 0.000 0.000 3/35100 410.0 0.817 0.826 0.775 0.000 0.000 0.000 3/35100 420.0 0.796 0.805 0.755 0.000 0.000 0.000 3/35100 430.0 0.776 0.785 0.737 0.000 0.000 0.000 3/35100 440.0 0.757 0.766 0.719 0.000 0.000 0.000 3/35100 450.0 0.739 0.747 0.702 0.000 0.000 0.000 3/35100 460.0 0.722 0.730 0.686 0.000 0.000 0.000 3/35100 470.0 0.706 0.714 0.671 0.000 0.000 0.000 3/35100 480.0 0.690 0.698 0.656 0.000 0.000 0.000 3/35100 490.0 0.675 0.683 0.642 0.000 0.000 0.000 3/35100 500.0 0.661 0.668 0.629 0.000 0.000 0.000 3/35100 510.0 0.647 0.655 0.616 0.000 0.000 0.000 3/35100 520.0 0.634 0.641 0.603 0.000 0.000 0.000 3/35100 530.0 0.622 0.629 0.592 0.000 0.000 0.000 3/35100 540.0 0.610 0.617 0.580 0.000 0.000 0.000 3/35100 550.0 0.598 0.605 0.569 0.000 0.000 0.000 3/35100 560.0 0.587 0.594 0.559 0.000 0.000 0.000 3/35100 570.0 0.576 0.583 0.549 0.000 0.000 0.000 3/35100 580.0 0.566 0.572 0.539 0.000 0.000 0.000 3/35100 590.0 0.556 0.562 0.530 0.000 0.000 0.000 3/35100 600.0 0.546 0.552 0.520 0.000 0.000 0.000 3/35100 610.0 0.537 0.543 0.512 0.000 0.000 0.000 3/35100 620.0 0.528 0.534 0.503 0.000 0.000 0.000 3/35100 630.0 0.519 0.525 0.495 0.000 0.000 0.000 3/35100 640.0 0.511 0.517 0.487 0.000 0.000 0.000 3/35100 650.0 0.503 0.509 0.479 0.000 0.000 0.000 3/35100 660.0 0.495 0.501 0.472 0.000 0.000 0.000 3/35100 670.0 0.487 0.493 0.465 0.000 0.000 0.000 3/35100 680.0 0.480 0.486 0.458 0.000 0.000 0.000 3/35100 690.0 0.473 0.478 0.451 0.000 0.000 0.000 3/35100 700.0 0.466 0.471 0.444 0.000 0.000 0.000 3/35100 710.0 0.459 0.465 0.438 0.000 0.000 0.000 3/35100 720.0 0.452 0.458 0.432 0.000 0.000 0.000 3/35100 730.0 0.446 0.451 0.426 0.000 0.000 0.000 3/35100 740.0 0.440 0.445 0.420 0.000 0.000 0.000 3/35100 750.0 0.434 0.439 0.414 0.000 0.000 0.000 3/35100 760.0 0.428 0.433 0.409 0.000 0.000 0.000 3/35100 770.0 0.422 0.428 0.403 0.000 0.000 0.000 3/35100 780.0 0.417 0.422 0.398 0.000 0.000 0.000 3/35100 790.0 0.411 0.416 0.393 0.000 0.000 0.000 3/35100 800.0 0.406 0.411 0.388 0.000 0.000 0.000 3/35100 810.0 0.401 0.406 0.383 0.000 0.000 0.000 3/35100 820.0 0.396 0.401 0.378 0.000 0.000 0.000 3/35100 830.0 0.391 0.396 0.374 0.000 0.000 0.000 3/35100 840.0 0.386 0.391 0.369 0.000 0.000 0.000 3/35100 850.0 0.382 0.387 0.365 0.000 0.000 0.000 3/35100 860.0 0.377 0.382 0.361 0.000 0.000 0.000 3/35100 870.0 0.373 0.378 0.356 0.000 0.000 0.000 3/35100 880.0 0.369 0.373 0.352 0.000 0.000 0.000 3/35100 890.0 0.364 0.369 0.348 0.000 0.000 0.000 3/35100 900.0 0.360 0.365 0.344 0.000 0.000 0.000 3/35100 910.0 0.356 0.361 0.341 0.000 0.000 0.000 3/35100 920.0 0.352 0.357 0.337 0.000 0.000 0.000 3/35100 930.0 0.348 0.353 0.333 0.000 0.000 0.000 3/35100 940.0 0.345 0.349 0.330 0.000 0.000 0.000 3/35100 950.0 0.341 0.345 0.326 0.000 0.000 0.000 3/35100 960.0 0.337 0.342 0.323 0.000 0.000 0.000 3/35100 970.0 0.334 0.338 0.319 0.000 0.000 0.000 3/35100 980.0 0.330 0.335 0.316 0.000 0.000 0.000 3/35100 990.0 0.327 0.331 0.313 0.000 0.000 0.000 3/35100 1000.0 0.324 0.328 0.310 0.000 0.000 0.000 3/35100 Thermal conductivity related properties were written into "kappa-m559.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|