----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:10:04]------------------------- Compiled with OpenMP support (max 32 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: [2 1 1] 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 6.230175000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): *1 Ca 0.55634297093894 0.75000000000000 0.65093529372895 40.078 2 Ca 0.05634297093894 0.75000000000000 0.84906470627105 40.078 3 Ca 0.94365702906106 0.25000000000000 0.15093529372895 40.078 4 Ca 0.44365702906106 0.25000000000000 0.34906470627105 40.078 *5 Zr 0.17867934861742 0.75000000000000 0.39092199431286 91.224 6 Zr 0.82132065138258 0.25000000000000 0.60907800568714 91.224 7 Zr 0.67867934861742 0.75000000000000 0.10907800568714 91.224 8 Zr 0.32132065138258 0.25000000000000 0.89092199431286 91.224 *9 P 0.13380507952136 0.75000000000000 0.14801585623405 30.974 10 P 0.86619492047864 0.25000000000000 0.85198414376595 30.974 *11 P 0.04370615433059 0.75000000000000 0.61584891533056 30.974 12 P 0.36619492047864 0.25000000000000 0.64801585623405 30.974 13 P 0.54370615433059 0.75000000000000 0.88415108466944 30.974 14 P 0.63380507952136 0.75000000000000 0.35198414376595 30.974 15 P 0.95629384566941 0.25000000000000 0.38415108466944 30.974 16 P 0.45629384566941 0.25000000000000 0.11584891533056 30.974 *17 O 0.38956182395389 0.93161159608375 0.88646915926184 15.999 *18 O 0.84546175961916 0.75000000000000 0.40338630364561 15.999 19 O 0.34546175961916 0.75000000000000 0.09661369635439 15.999 20 O 0.88956182395389 0.93161159608375 0.61353084073816 15.999 21 O 0.61043817604611 0.06838840391625 0.11353084073816 15.999 22 O 0.38956182395389 0.56838840391625 0.88646915926184 15.999 *23 O 0.17239659741112 0.75000000000000 0.25148492304291 15.999 24 O 0.11043817604611 0.06838840391625 0.38646915926184 15.999 *25 O 0.51521447669536 0.07543443987181 0.61970975810217 15.999 26 O 0.88956182395389 0.56838840391625 0.61353084073816 15.999 27 O 0.15453824038084 0.25000000000000 0.59661369635439 15.999 *28 O 0.19821854246721 0.75000000000000 0.53236660014039 15.999 *29 O 0.18597665132473 0.75000000000000 0.70150165693874 15.999 30 O 0.65453824038084 0.25000000000000 0.90338630364561 15.999 31 O 0.01521447669536 0.42456556012819 0.88029024189783 15.999 32 O 0.67239659741112 0.75000000000000 0.24851507695708 15.999 33 O 0.01521447669536 0.07543443987181 0.88029024189783 15.999 34 O 0.82760340258888 0.25000000000000 0.74851507695708 15.999 35 O 0.69821854246721 0.75000000000000 0.96763339985961 15.999 36 O 0.80178145753279 0.25000000000000 0.46763339985961 15.999 37 O 0.98478552330464 0.57543443987181 0.11970975810217 15.999 38 O 0.48478552330464 0.57543443987181 0.38029024189783 15.999 39 O 0.51521447669536 0.42456556012819 0.61970975810217 15.999 40 O 0.31402334867527 0.25000000000000 0.20150165693874 15.999 41 O 0.68597665132473 0.75000000000000 0.79849834306126 15.999 42 O 0.98478552330464 0.92456556012819 0.11970975810217 15.999 43 O 0.32760340258888 0.25000000000000 0.75148492304292 15.999 44 O 0.61043817604611 0.43161159608375 0.11353084073816 15.999 45 O 0.48478552330464 0.92456556012819 0.38029024189783 15.999 46 O 0.81402334867527 0.25000000000000 0.29849834306126 15.999 47 O 0.30178145753279 0.25000000000000 0.03236660014039 15.999 48 O 0.11043817604611 0.43161159608375 0.38646915926184 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.230175000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): *1 Ca 0.55634297093894 0.75000000000000 0.65093529372895 40.078 > 1 2 Ca 0.05634297093894 0.75000000000000 0.84906470627105 40.078 > 2 3 Ca 0.94365702906106 0.25000000000000 0.15093529372895 40.078 > 3 4 Ca 0.44365702906106 0.25000000000000 0.34906470627105 40.078 > 4 *5 Zr 0.17867934861742 0.75000000000000 0.39092199431286 91.224 > 5 6 Zr 0.82132065138258 0.25000000000000 0.60907800568714 91.224 > 6 7 Zr 0.67867934861742 0.75000000000000 0.10907800568714 91.224 > 7 8 Zr 0.32132065138258 0.25000000000000 0.89092199431286 91.224 > 8 *9 P 0.13380507952136 0.75000000000000 0.14801585623405 30.974 > 9 10 P 0.86619492047864 0.25000000000000 0.85198414376595 30.974 > 10 *11 P 0.04370615433059 0.75000000000000 0.61584891533056 30.974 > 11 12 P 0.36619492047864 0.25000000000000 0.64801585623405 30.974 > 12 13 P 0.54370615433059 0.75000000000000 0.88415108466944 30.974 > 13 14 P 0.63380507952136 0.75000000000000 0.35198414376595 30.974 > 14 15 P 0.95629384566941 0.25000000000000 0.38415108466944 30.974 > 15 16 P 0.45629384566941 0.25000000000000 0.11584891533056 30.974 > 16 *17 O 0.38956182395389 0.93161159608375 0.88646915926184 15.999 > 17 *18 O 0.84546175961916 0.75000000000000 0.40338630364561 15.999 > 18 19 O 0.34546175961916 0.75000000000000 0.09661369635439 15.999 > 19 20 O 0.88956182395389 0.93161159608375 0.61353084073816 15.999 > 20 21 O 0.61043817604611 0.06838840391625 0.11353084073816 15.999 > 21 22 O 0.38956182395389 0.56838840391625 0.88646915926184 15.999 > 22 *23 O 0.17239659741112 0.75000000000000 0.25148492304291 15.999 > 23 24 O 0.11043817604611 0.06838840391625 0.38646915926184 15.999 > 24 *25 O 0.51521447669536 0.07543443987181 0.61970975810217 15.999 > 25 26 O 0.88956182395389 0.56838840391625 0.61353084073816 15.999 > 26 27 O 0.15453824038084 0.25000000000000 0.59661369635439 15.999 > 27 *28 O 0.19821854246721 0.75000000000000 0.53236660014039 15.999 > 28 *29 O 0.18597665132473 0.75000000000000 0.70150165693874 15.999 > 29 30 O 0.65453824038084 0.25000000000000 0.90338630364561 15.999 > 30 31 O 0.01521447669536 0.42456556012819 0.88029024189783 15.999 > 31 32 O 0.67239659741112 0.75000000000000 0.24851507695708 15.999 > 32 33 O 0.01521447669536 0.07543443987181 0.88029024189783 15.999 > 33 34 O 0.82760340258888 0.25000000000000 0.74851507695708 15.999 > 34 35 O 0.69821854246721 0.75000000000000 0.96763339985961 15.999 > 35 36 O 0.80178145753279 0.25000000000000 0.46763339985961 15.999 > 36 37 O 0.98478552330464 0.57543443987181 0.11970975810217 15.999 > 37 38 O 0.48478552330464 0.57543443987181 0.38029024189783 15.999 > 38 39 O 0.51521447669536 0.42456556012819 0.61970975810217 15.999 > 39 40 O 0.31402334867527 0.25000000000000 0.20150165693874 15.999 > 40 41 O 0.68597665132473 0.75000000000000 0.79849834306126 15.999 > 41 42 O 0.98478552330464 0.92456556012819 0.11970975810217 15.999 > 42 43 O 0.32760340258888 0.25000000000000 0.75148492304292 15.999 > 43 44 O 0.61043817604611 0.43161159608375 0.11353084073816 15.999 > 44 45 O 0.48478552330464 0.92456556012819 0.38029024189783 15.999 > 45 46 O 0.81402334867527 0.25000000000000 0.29849834306126 15.999 > 46 47 O 0.30178145753279 0.25000000000000 0.03236660014039 15.999 > 47 48 O 0.11043817604611 0.43161159608375 0.38646915926184 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.460350000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): *1 Ca 0.27817148546947 0.75000000000000 0.65093529372895 40.078 > 1 2 Ca 0.77817148546947 0.75000000000000 0.65093529372895 40.078 > 1 3 Ca 0.02817148546947 0.75000000000000 0.84906470627105 40.078 > 2 4 Ca 0.52817148546947 0.75000000000000 0.84906470627105 40.078 > 2 5 Ca 0.47182851453053 0.25000000000000 0.15093529372895 40.078 > 3 6 Ca 0.97182851453053 0.25000000000000 0.15093529372895 40.078 > 3 7 Ca 0.22182851453053 0.25000000000000 0.34906470627105 40.078 > 4 8 Ca 0.72182851453053 0.25000000000000 0.34906470627105 40.078 > 4 *9 Zr 0.08933967430871 0.75000000000000 0.39092199431286 91.224 > 5 10 Zr 0.58933967430871 0.75000000000000 0.39092199431286 91.224 > 5 11 Zr 0.41066032569129 0.25000000000000 0.60907800568714 91.224 > 6 12 Zr 0.91066032569129 0.25000000000000 0.60907800568714 91.224 > 6 13 Zr 0.33933967430871 0.75000000000000 0.10907800568714 91.224 > 7 14 Zr 0.83933967430871 0.75000000000000 0.10907800568714 91.224 > 7 15 Zr 0.16066032569129 0.25000000000000 0.89092199431286 91.224 > 8 16 Zr 0.66066032569129 0.25000000000000 0.89092199431286 91.224 > 8 *17 P 0.06690253976068 0.75000000000000 0.14801585623405 30.974 > 9 18 P 0.56690253976068 0.75000000000000 0.14801585623405 30.974 > 9 19 P 0.43309746023932 0.25000000000000 0.85198414376595 30.974 > 10 20 P 0.93309746023932 0.25000000000000 0.85198414376595 30.974 > 10 *21 P 0.02185307716529 0.75000000000000 0.61584891533056 30.974 > 11 22 P 0.52185307716529 0.75000000000000 0.61584891533056 30.974 > 11 23 P 0.18309746023932 0.25000000000000 0.64801585623405 30.974 > 12 24 P 0.68309746023932 0.25000000000000 0.64801585623405 30.974 > 12 25 P 0.27185307716529 0.75000000000000 0.88415108466944 30.974 > 13 26 P 0.77185307716529 0.75000000000000 0.88415108466944 30.974 > 13 27 P 0.31690253976068 0.75000000000000 0.35198414376595 30.974 > 14 28 P 0.81690253976068 0.75000000000000 0.35198414376595 30.974 > 14 29 P 0.47814692283471 0.25000000000000 0.38415108466944 30.974 > 15 30 P 0.97814692283471 0.25000000000000 0.38415108466944 30.974 > 15 31 P 0.22814692283471 0.25000000000000 0.11584891533056 30.974 > 16 32 P 0.72814692283471 0.25000000000000 0.11584891533056 30.974 > 16 *33 O 0.19478091197695 0.93161159608375 0.88646915926184 15.999 > 17 34 O 0.69478091197695 0.93161159608375 0.88646915926184 15.999 > 17 *35 O 0.42273087980958 0.75000000000000 0.40338630364561 15.999 > 18 36 O 0.92273087980958 0.75000000000000 0.40338630364561 15.999 > 18 37 O 0.17273087980958 0.75000000000000 0.09661369635439 15.999 > 19 38 O 0.67273087980958 0.75000000000000 0.09661369635439 15.999 > 19 39 O 0.44478091197695 0.93161159608375 0.61353084073816 15.999 > 20 40 O 0.94478091197695 0.93161159608375 0.61353084073816 15.999 > 20 41 O 0.30521908802305 0.06838840391625 0.11353084073816 15.999 > 21 42 O 0.80521908802305 0.06838840391625 0.11353084073816 15.999 > 21 43 O 0.19478091197695 0.56838840391625 0.88646915926184 15.999 > 22 44 O 0.69478091197695 0.56838840391625 0.88646915926184 15.999 > 22 *45 O 0.08619829870556 0.75000000000000 0.25148492304291 15.999 > 23 46 O 0.58619829870556 0.75000000000000 0.25148492304291 15.999 > 23 47 O 0.05521908802305 0.06838840391625 0.38646915926184 15.999 > 24 48 O 0.55521908802305 0.06838840391625 0.38646915926184 15.999 > 24 *49 O 0.25760723834768 0.07543443987181 0.61970975810217 15.999 > 25 50 O 0.75760723834768 0.07543443987181 0.61970975810217 15.999 > 25 51 O 0.44478091197695 0.56838840391625 0.61353084073816 15.999 > 26 52 O 0.94478091197695 0.56838840391625 0.61353084073816 15.999 > 26 53 O 0.07726912019042 0.25000000000000 0.59661369635439 15.999 > 27 54 O 0.57726912019042 0.25000000000000 0.59661369635439 15.999 > 27 *55 O 0.09910927123360 0.75000000000000 0.53236660014039 15.999 > 28 56 O 0.59910927123360 0.75000000000000 0.53236660014039 15.999 > 28 *57 O 0.09298832566237 0.75000000000000 0.70150165693874 15.999 > 29 58 O 0.59298832566237 0.75000000000000 0.70150165693874 15.999 > 29 59 O 0.32726912019042 0.25000000000000 0.90338630364561 15.999 > 30 60 O 0.82726912019042 0.25000000000000 0.90338630364561 15.999 > 30 61 O 0.00760723834768 0.42456556012819 0.88029024189783 15.999 > 31 62 O 0.50760723834768 0.42456556012819 0.88029024189783 15.999 > 31 63 O 0.33619829870556 0.75000000000000 0.24851507695708 15.999 > 32 64 O 0.83619829870556 0.75000000000000 0.24851507695708 15.999 > 32 65 O 0.00760723834768 0.07543443987181 0.88029024189783 15.999 > 33 66 O 0.50760723834768 0.07543443987181 0.88029024189783 15.999 > 33 67 O 0.41380170129444 0.25000000000000 0.74851507695708 15.999 > 34 68 O 0.91380170129444 0.25000000000000 0.74851507695708 15.999 > 34 69 O 0.34910927123360 0.75000000000000 0.96763339985961 15.999 > 35 70 O 0.84910927123360 0.75000000000000 0.96763339985961 15.999 > 35 71 O 0.40089072876640 0.25000000000000 0.46763339985961 15.999 > 36 72 O 0.90089072876640 0.25000000000000 0.46763339985961 15.999 > 36 73 O 0.49239276165232 0.57543443987181 0.11970975810217 15.999 > 37 74 O 0.99239276165232 0.57543443987181 0.11970975810217 15.999 > 37 75 O 0.24239276165232 0.57543443987181 0.38029024189783 15.999 > 38 76 O 0.74239276165232 0.57543443987181 0.38029024189783 15.999 > 38 77 O 0.25760723834768 0.42456556012819 0.61970975810217 15.999 > 39 78 O 0.75760723834768 0.42456556012819 0.61970975810217 15.999 > 39 79 O 0.15701167433763 0.25000000000000 0.20150165693874 15.999 > 40 80 O 0.65701167433763 0.25000000000000 0.20150165693874 15.999 > 40 81 O 0.34298832566237 0.75000000000000 0.79849834306126 15.999 > 41 82 O 0.84298832566237 0.75000000000000 0.79849834306126 15.999 > 41 83 O 0.49239276165232 0.92456556012819 0.11970975810217 15.999 > 42 84 O 0.99239276165232 0.92456556012819 0.11970975810217 15.999 > 42 85 O 0.16380170129444 0.25000000000000 0.75148492304292 15.999 > 43 86 O 0.66380170129444 0.25000000000000 0.75148492304292 15.999 > 43 87 O 0.30521908802305 0.43161159608375 0.11353084073816 15.999 > 44 88 O 0.80521908802305 0.43161159608375 0.11353084073816 15.999 > 44 89 O 0.24239276165232 0.92456556012819 0.38029024189783 15.999 > 45 90 O 0.74239276165232 0.92456556012819 0.38029024189783 15.999 > 45 91 O 0.40701167433763 0.25000000000000 0.29849834306126 15.999 > 46 92 O 0.90701167433763 0.25000000000000 0.29849834306126 15.999 > 46 93 O 0.15089072876640 0.25000000000000 0.03236660014039 15.999 > 47 94 O 0.65089072876640 0.25000000000000 0.03236660014039 15.999 > 47 95 O 0.05521908802305 0.43161159608375 0.38646915926184 15.999 > 48 96 O 0.55521908802305 0.43161159608375 0.38646915926184 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3881225 0.0000000 0.0000000 0.0000000 3.1543683 0.0000000 0.0000000 0.0000000 3.2410671 -------------------------- Born effective charges -------------------------- 1 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 2 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 3 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 4 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 5 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 6 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 7 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 8 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 9 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 10 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 11 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 12 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 13 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 14 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 15 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 16 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 17 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 18 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 19 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 20 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 21 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 22 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 23 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 24 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 25 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 26 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 27 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 28 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 29 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 30 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 31 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 32 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 33 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 34 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 35 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 36 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 37 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 38 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 39 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 40 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 41 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 42 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 43 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 44 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 45 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 46 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 47 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 48 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2828 Number of blocks in projector: 2828 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: 832 Use submatrix version of eigh solver. (1) Block: 500 / 832 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 832 / 832 (1) 312 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2828, 2770), data: False |-- (320, 316), data: True |-- (320, 316), data: True |-- (452, 442), data: True |-- (452, 442), data: True |-- (452, 442), data: True |-- (832, 812), data: False |-- (832, 16), data: (832, 36) @ (36, 16) |-- (332, 312), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 720 - Time: 0.609 Solver_block: 200 / 720 - Time: 0.534 Solver_block: 300 / 720 - Time: 0.535 Solver_block: 400 / 720 - Time: 0.535 Solver_block: 500 / 720 - Time: 0.535 Solver_block: 600 / 720 - Time: 0.534 Solver_block: 700 / 720 - Time: 0.533 Solver_block: 720 / 720 - Time: 0.164 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.078 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2828 Number of blocks in projector: 2828 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: 832 Use submatrix version of eigh solver. (1) Block: 500 / 832 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 832 / 832 (1) 312 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2828, 2770), data: False |-- (320, 316), data: True |-- (320, 316), data: True |-- (452, 442), data: True |-- (452, 442), data: True |-- (452, 442), data: True |-- (832, 812), data: False |-- (832, 16), data: (832, 36) @ (36, 16) |-- (332, 312), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), 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 2026-01-08 11:10:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:10:37]------------------------- Compiled with OpenMP support (max 32 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.230175000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): 1 Ca 0.55634297093894 0.75000000000000 0.65093529372895 40.078 2 Ca 0.05634297093894 0.75000000000000 0.84906470627105 40.078 3 Ca 0.94365702906106 0.25000000000000 0.15093529372895 40.078 4 Ca 0.44365702906106 0.25000000000000 0.34906470627105 40.078 5 Zr 0.17867934861742 0.75000000000000 0.39092199431286 91.224 6 Zr 0.82132065138258 0.25000000000000 0.60907800568714 91.224 7 Zr 0.67867934861742 0.75000000000000 0.10907800568714 91.224 8 Zr 0.32132065138258 0.25000000000000 0.89092199431286 91.224 9 P 0.13380507952136 0.75000000000000 0.14801585623405 30.974 10 P 0.86619492047864 0.25000000000000 0.85198414376595 30.974 11 P 0.04370615433059 0.75000000000000 0.61584891533056 30.974 12 P 0.36619492047864 0.25000000000000 0.64801585623405 30.974 13 P 0.54370615433059 0.75000000000000 0.88415108466944 30.974 14 P 0.63380507952136 0.75000000000000 0.35198414376595 30.974 15 P 0.95629384566941 0.25000000000000 0.38415108466944 30.974 16 P 0.45629384566941 0.25000000000000 0.11584891533056 30.974 17 O 0.38956182395389 0.93161159608375 0.88646915926184 15.999 18 O 0.84546175961916 0.75000000000000 0.40338630364561 15.999 19 O 0.34546175961916 0.75000000000000 0.09661369635439 15.999 20 O 0.88956182395389 0.93161159608375 0.61353084073816 15.999 21 O 0.61043817604611 0.06838840391625 0.11353084073816 15.999 22 O 0.38956182395389 0.56838840391625 0.88646915926184 15.999 23 O 0.17239659741112 0.75000000000000 0.25148492304291 15.999 24 O 0.11043817604611 0.06838840391625 0.38646915926184 15.999 25 O 0.51521447669536 0.07543443987181 0.61970975810217 15.999 26 O 0.88956182395389 0.56838840391625 0.61353084073816 15.999 27 O 0.15453824038084 0.25000000000000 0.59661369635439 15.999 28 O 0.19821854246721 0.75000000000000 0.53236660014039 15.999 29 O 0.18597665132473 0.75000000000000 0.70150165693874 15.999 30 O 0.65453824038084 0.25000000000000 0.90338630364561 15.999 31 O 0.01521447669536 0.42456556012819 0.88029024189783 15.999 32 O 0.67239659741112 0.75000000000000 0.24851507695708 15.999 33 O 0.01521447669536 0.07543443987181 0.88029024189783 15.999 34 O 0.82760340258888 0.25000000000000 0.74851507695708 15.999 35 O 0.69821854246721 0.75000000000000 0.96763339985961 15.999 36 O 0.80178145753279 0.25000000000000 0.46763339985961 15.999 37 O 0.98478552330464 0.57543443987181 0.11970975810217 15.999 38 O 0.48478552330464 0.57543443987181 0.38029024189783 15.999 39 O 0.51521447669536 0.42456556012819 0.61970975810217 15.999 40 O 0.31402334867527 0.25000000000000 0.20150165693874 15.999 41 O 0.68597665132473 0.75000000000000 0.79849834306126 15.999 42 O 0.98478552330464 0.92456556012819 0.11970975810217 15.999 43 O 0.32760340258888 0.25000000000000 0.75148492304292 15.999 44 O 0.61043817604611 0.43161159608375 0.11353084073816 15.999 45 O 0.48478552330464 0.92456556012819 0.38029024189783 15.999 46 O 0.81402334867527 0.25000000000000 0.29849834306126 15.999 47 O 0.30178145753279 0.25000000000000 0.03236660014039 15.999 48 O 0.11043817604611 0.43161159608375 0.38646915926184 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.460350000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): 1 Ca 0.27817148546947 0.75000000000000 0.65093529372895 40.078 > 1 2 Ca 0.77817148546947 0.75000000000000 0.65093529372895 40.078 > 1 3 Ca 0.02817148546947 0.75000000000000 0.84906470627105 40.078 > 3 4 Ca 0.52817148546947 0.75000000000000 0.84906470627105 40.078 > 3 5 Ca 0.47182851453053 0.25000000000000 0.15093529372895 40.078 > 5 6 Ca 0.97182851453053 0.25000000000000 0.15093529372895 40.078 > 5 7 Ca 0.22182851453053 0.25000000000000 0.34906470627105 40.078 > 7 8 Ca 0.72182851453053 0.25000000000000 0.34906470627105 40.078 > 7 9 Zr 0.08933967430871 0.75000000000000 0.39092199431286 91.224 > 9 10 Zr 0.58933967430871 0.75000000000000 0.39092199431286 91.224 > 9 11 Zr 0.41066032569129 0.25000000000000 0.60907800568714 91.224 > 11 12 Zr 0.91066032569129 0.25000000000000 0.60907800568714 91.224 > 11 13 Zr 0.33933967430871 0.75000000000000 0.10907800568714 91.224 > 13 14 Zr 0.83933967430871 0.75000000000000 0.10907800568714 91.224 > 13 15 Zr 0.16066032569129 0.25000000000000 0.89092199431286 91.224 > 15 16 Zr 0.66066032569129 0.25000000000000 0.89092199431286 91.224 > 15 17 P 0.06690253976068 0.75000000000000 0.14801585623405 30.974 > 17 18 P 0.56690253976068 0.75000000000000 0.14801585623405 30.974 > 17 19 P 0.43309746023932 0.25000000000000 0.85198414376595 30.974 > 19 20 P 0.93309746023932 0.25000000000000 0.85198414376595 30.974 > 19 21 P 0.02185307716529 0.75000000000000 0.61584891533056 30.974 > 21 22 P 0.52185307716529 0.75000000000000 0.61584891533056 30.974 > 21 23 P 0.18309746023932 0.25000000000000 0.64801585623405 30.974 > 23 24 P 0.68309746023932 0.25000000000000 0.64801585623405 30.974 > 23 25 P 0.27185307716529 0.75000000000000 0.88415108466944 30.974 > 25 26 P 0.77185307716529 0.75000000000000 0.88415108466944 30.974 > 25 27 P 0.31690253976068 0.75000000000000 0.35198414376595 30.974 > 27 28 P 0.81690253976068 0.75000000000000 0.35198414376595 30.974 > 27 29 P 0.47814692283471 0.25000000000000 0.38415108466944 30.974 > 29 30 P 0.97814692283471 0.25000000000000 0.38415108466944 30.974 > 29 31 P 0.22814692283471 0.25000000000000 0.11584891533056 30.974 > 31 32 P 0.72814692283471 0.25000000000000 0.11584891533056 30.974 > 31 33 O 0.19478091197695 0.93161159608375 0.88646915926184 15.999 > 33 34 O 0.69478091197695 0.93161159608375 0.88646915926184 15.999 > 33 35 O 0.42273087980958 0.75000000000000 0.40338630364561 15.999 > 35 36 O 0.92273087980958 0.75000000000000 0.40338630364561 15.999 > 35 37 O 0.17273087980958 0.75000000000000 0.09661369635439 15.999 > 37 38 O 0.67273087980958 0.75000000000000 0.09661369635439 15.999 > 37 39 O 0.44478091197695 0.93161159608375 0.61353084073816 15.999 > 39 40 O 0.94478091197695 0.93161159608375 0.61353084073816 15.999 > 39 41 O 0.30521908802305 0.06838840391625 0.11353084073816 15.999 > 41 42 O 0.80521908802305 0.06838840391625 0.11353084073816 15.999 > 41 43 O 0.19478091197695 0.56838840391625 0.88646915926184 15.999 > 43 44 O 0.69478091197695 0.56838840391625 0.88646915926184 15.999 > 43 45 O 0.08619829870556 0.75000000000000 0.25148492304291 15.999 > 45 46 O 0.58619829870556 0.75000000000000 0.25148492304291 15.999 > 45 47 O 0.05521908802305 0.06838840391625 0.38646915926184 15.999 > 47 48 O 0.55521908802305 0.06838840391625 0.38646915926184 15.999 > 47 49 O 0.25760723834768 0.07543443987181 0.61970975810217 15.999 > 49 50 O 0.75760723834768 0.07543443987181 0.61970975810217 15.999 > 49 51 O 0.44478091197695 0.56838840391625 0.61353084073816 15.999 > 51 52 O 0.94478091197695 0.56838840391625 0.61353084073816 15.999 > 51 53 O 0.07726912019042 0.25000000000000 0.59661369635439 15.999 > 53 54 O 0.57726912019042 0.25000000000000 0.59661369635439 15.999 > 53 55 O 0.09910927123360 0.75000000000000 0.53236660014039 15.999 > 55 56 O 0.59910927123360 0.75000000000000 0.53236660014039 15.999 > 55 57 O 0.09298832566237 0.75000000000000 0.70150165693874 15.999 > 57 58 O 0.59298832566237 0.75000000000000 0.70150165693874 15.999 > 57 59 O 0.32726912019042 0.25000000000000 0.90338630364561 15.999 > 59 60 O 0.82726912019042 0.25000000000000 0.90338630364561 15.999 > 59 61 O 0.00760723834768 0.42456556012819 0.88029024189783 15.999 > 61 62 O 0.50760723834768 0.42456556012819 0.88029024189783 15.999 > 61 63 O 0.33619829870556 0.75000000000000 0.24851507695708 15.999 > 63 64 O 0.83619829870556 0.75000000000000 0.24851507695708 15.999 > 63 65 O 0.00760723834768 0.07543443987181 0.88029024189783 15.999 > 65 66 O 0.50760723834768 0.07543443987181 0.88029024189783 15.999 > 65 67 O 0.41380170129444 0.25000000000000 0.74851507695708 15.999 > 67 68 O 0.91380170129444 0.25000000000000 0.74851507695708 15.999 > 67 69 O 0.34910927123360 0.75000000000000 0.96763339985961 15.999 > 69 70 O 0.84910927123360 0.75000000000000 0.96763339985961 15.999 > 69 71 O 0.40089072876640 0.25000000000000 0.46763339985961 15.999 > 71 72 O 0.90089072876640 0.25000000000000 0.46763339985961 15.999 > 71 73 O 0.49239276165232 0.57543443987181 0.11970975810217 15.999 > 73 74 O 0.99239276165232 0.57543443987181 0.11970975810217 15.999 > 73 75 O 0.24239276165232 0.57543443987181 0.38029024189783 15.999 > 75 76 O 0.74239276165232 0.57543443987181 0.38029024189783 15.999 > 75 77 O 0.25760723834768 0.42456556012819 0.61970975810217 15.999 > 77 78 O 0.75760723834768 0.42456556012819 0.61970975810217 15.999 > 77 79 O 0.15701167433763 0.25000000000000 0.20150165693874 15.999 > 79 80 O 0.65701167433763 0.25000000000000 0.20150165693874 15.999 > 79 81 O 0.34298832566237 0.75000000000000 0.79849834306126 15.999 > 81 82 O 0.84298832566237 0.75000000000000 0.79849834306126 15.999 > 81 83 O 0.49239276165232 0.92456556012819 0.11970975810217 15.999 > 83 84 O 0.99239276165232 0.92456556012819 0.11970975810217 15.999 > 83 85 O 0.16380170129444 0.25000000000000 0.75148492304292 15.999 > 85 86 O 0.66380170129444 0.25000000000000 0.75148492304292 15.999 > 85 87 O 0.30521908802305 0.43161159608375 0.11353084073816 15.999 > 87 88 O 0.80521908802305 0.43161159608375 0.11353084073816 15.999 > 87 89 O 0.24239276165232 0.92456556012819 0.38029024189783 15.999 > 89 90 O 0.74239276165232 0.92456556012819 0.38029024189783 15.999 > 89 91 O 0.40701167433763 0.25000000000000 0.29849834306126 15.999 > 91 92 O 0.90701167433763 0.25000000000000 0.29849834306126 15.999 > 91 93 O 0.15089072876640 0.25000000000000 0.03236660014039 15.999 > 93 94 O 0.65089072876640 0.25000000000000 0.03236660014039 15.999 > 93 95 O 0.05521908802305 0.43161159608375 0.38646915926184 15.999 > 95 96 O 0.55521908802305 0.43161159608375 0.38646915926184 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3881225 0.0000000 0.0000000 0.0000000 3.1543683 0.0000000 0.0000000 0.0000000 3.2410671 -------------------------- Born effective charges -------------------------- 1 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 2 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 3 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 4 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 5 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 6 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 7 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 8 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 9 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 10 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 11 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 12 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 13 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 14 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 15 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 16 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 17 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 18 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 19 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 20 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 21 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 22 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 23 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 24 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 25 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 26 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 27 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 28 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 29 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 30 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 31 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 32 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 33 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 34 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 35 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 36 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 37 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 38 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 39 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 40 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 41 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 42 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 43 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 44 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 45 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 46 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 47 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 48 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 ---------------------------------------------------------------------------- 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[ 9, 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[ 21, 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[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:11:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:11:13]------------------------- Compiled with OpenMP support (max 32 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.230175000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): 1 Ca 0.55634297093894 0.75000000000000 0.65093529372895 40.078 2 Ca 0.05634297093894 0.75000000000000 0.84906470627105 40.078 3 Ca 0.94365702906106 0.25000000000000 0.15093529372895 40.078 4 Ca 0.44365702906106 0.25000000000000 0.34906470627105 40.078 5 Zr 0.17867934861742 0.75000000000000 0.39092199431286 91.224 6 Zr 0.82132065138258 0.25000000000000 0.60907800568714 91.224 7 Zr 0.67867934861742 0.75000000000000 0.10907800568714 91.224 8 Zr 0.32132065138258 0.25000000000000 0.89092199431286 91.224 9 P 0.13380507952136 0.75000000000000 0.14801585623405 30.974 10 P 0.86619492047864 0.25000000000000 0.85198414376595 30.974 11 P 0.04370615433059 0.75000000000000 0.61584891533056 30.974 12 P 0.36619492047864 0.25000000000000 0.64801585623405 30.974 13 P 0.54370615433059 0.75000000000000 0.88415108466944 30.974 14 P 0.63380507952136 0.75000000000000 0.35198414376595 30.974 15 P 0.95629384566941 0.25000000000000 0.38415108466944 30.974 16 P 0.45629384566941 0.25000000000000 0.11584891533056 30.974 17 O 0.38956182395389 0.93161159608375 0.88646915926184 15.999 18 O 0.84546175961916 0.75000000000000 0.40338630364561 15.999 19 O 0.34546175961916 0.75000000000000 0.09661369635439 15.999 20 O 0.88956182395389 0.93161159608375 0.61353084073816 15.999 21 O 0.61043817604611 0.06838840391625 0.11353084073816 15.999 22 O 0.38956182395389 0.56838840391625 0.88646915926184 15.999 23 O 0.17239659741112 0.75000000000000 0.25148492304291 15.999 24 O 0.11043817604611 0.06838840391625 0.38646915926184 15.999 25 O 0.51521447669536 0.07543443987181 0.61970975810217 15.999 26 O 0.88956182395389 0.56838840391625 0.61353084073816 15.999 27 O 0.15453824038084 0.25000000000000 0.59661369635439 15.999 28 O 0.19821854246721 0.75000000000000 0.53236660014039 15.999 29 O 0.18597665132473 0.75000000000000 0.70150165693874 15.999 30 O 0.65453824038084 0.25000000000000 0.90338630364561 15.999 31 O 0.01521447669536 0.42456556012819 0.88029024189783 15.999 32 O 0.67239659741112 0.75000000000000 0.24851507695708 15.999 33 O 0.01521447669536 0.07543443987181 0.88029024189783 15.999 34 O 0.82760340258888 0.25000000000000 0.74851507695708 15.999 35 O 0.69821854246721 0.75000000000000 0.96763339985961 15.999 36 O 0.80178145753279 0.25000000000000 0.46763339985961 15.999 37 O 0.98478552330464 0.57543443987181 0.11970975810217 15.999 38 O 0.48478552330464 0.57543443987181 0.38029024189783 15.999 39 O 0.51521447669536 0.42456556012819 0.61970975810217 15.999 40 O 0.31402334867527 0.25000000000000 0.20150165693874 15.999 41 O 0.68597665132473 0.75000000000000 0.79849834306126 15.999 42 O 0.98478552330464 0.92456556012819 0.11970975810217 15.999 43 O 0.32760340258888 0.25000000000000 0.75148492304292 15.999 44 O 0.61043817604611 0.43161159608375 0.11353084073816 15.999 45 O 0.48478552330464 0.92456556012819 0.38029024189783 15.999 46 O 0.81402334867527 0.25000000000000 0.29849834306126 15.999 47 O 0.30178145753279 0.25000000000000 0.03236660014039 15.999 48 O 0.11043817604611 0.43161159608375 0.38646915926184 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.460350000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.709854039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.638069819999997 Atomic positions (fractional): 1 Ca 0.27817148546947 0.75000000000000 0.65093529372895 40.078 > 1 2 Ca 0.77817148546947 0.75000000000000 0.65093529372895 40.078 > 1 3 Ca 0.02817148546947 0.75000000000000 0.84906470627105 40.078 > 3 4 Ca 0.52817148546947 0.75000000000000 0.84906470627105 40.078 > 3 5 Ca 0.47182851453053 0.25000000000000 0.15093529372895 40.078 > 5 6 Ca 0.97182851453053 0.25000000000000 0.15093529372895 40.078 > 5 7 Ca 0.22182851453053 0.25000000000000 0.34906470627105 40.078 > 7 8 Ca 0.72182851453053 0.25000000000000 0.34906470627105 40.078 > 7 9 Zr 0.08933967430871 0.75000000000000 0.39092199431286 91.224 > 9 10 Zr 0.58933967430871 0.75000000000000 0.39092199431286 91.224 > 9 11 Zr 0.41066032569129 0.25000000000000 0.60907800568714 91.224 > 11 12 Zr 0.91066032569129 0.25000000000000 0.60907800568714 91.224 > 11 13 Zr 0.33933967430871 0.75000000000000 0.10907800568714 91.224 > 13 14 Zr 0.83933967430871 0.75000000000000 0.10907800568714 91.224 > 13 15 Zr 0.16066032569129 0.25000000000000 0.89092199431286 91.224 > 15 16 Zr 0.66066032569129 0.25000000000000 0.89092199431286 91.224 > 15 17 P 0.06690253976068 0.75000000000000 0.14801585623405 30.974 > 17 18 P 0.56690253976068 0.75000000000000 0.14801585623405 30.974 > 17 19 P 0.43309746023932 0.25000000000000 0.85198414376595 30.974 > 19 20 P 0.93309746023932 0.25000000000000 0.85198414376595 30.974 > 19 21 P 0.02185307716529 0.75000000000000 0.61584891533056 30.974 > 21 22 P 0.52185307716529 0.75000000000000 0.61584891533056 30.974 > 21 23 P 0.18309746023932 0.25000000000000 0.64801585623405 30.974 > 23 24 P 0.68309746023932 0.25000000000000 0.64801585623405 30.974 > 23 25 P 0.27185307716529 0.75000000000000 0.88415108466944 30.974 > 25 26 P 0.77185307716529 0.75000000000000 0.88415108466944 30.974 > 25 27 P 0.31690253976068 0.75000000000000 0.35198414376595 30.974 > 27 28 P 0.81690253976068 0.75000000000000 0.35198414376595 30.974 > 27 29 P 0.47814692283471 0.25000000000000 0.38415108466944 30.974 > 29 30 P 0.97814692283471 0.25000000000000 0.38415108466944 30.974 > 29 31 P 0.22814692283471 0.25000000000000 0.11584891533056 30.974 > 31 32 P 0.72814692283471 0.25000000000000 0.11584891533056 30.974 > 31 33 O 0.19478091197695 0.93161159608375 0.88646915926184 15.999 > 33 34 O 0.69478091197695 0.93161159608375 0.88646915926184 15.999 > 33 35 O 0.42273087980958 0.75000000000000 0.40338630364561 15.999 > 35 36 O 0.92273087980958 0.75000000000000 0.40338630364561 15.999 > 35 37 O 0.17273087980958 0.75000000000000 0.09661369635439 15.999 > 37 38 O 0.67273087980958 0.75000000000000 0.09661369635439 15.999 > 37 39 O 0.44478091197695 0.93161159608375 0.61353084073816 15.999 > 39 40 O 0.94478091197695 0.93161159608375 0.61353084073816 15.999 > 39 41 O 0.30521908802305 0.06838840391625 0.11353084073816 15.999 > 41 42 O 0.80521908802305 0.06838840391625 0.11353084073816 15.999 > 41 43 O 0.19478091197695 0.56838840391625 0.88646915926184 15.999 > 43 44 O 0.69478091197695 0.56838840391625 0.88646915926184 15.999 > 43 45 O 0.08619829870556 0.75000000000000 0.25148492304291 15.999 > 45 46 O 0.58619829870556 0.75000000000000 0.25148492304291 15.999 > 45 47 O 0.05521908802305 0.06838840391625 0.38646915926184 15.999 > 47 48 O 0.55521908802305 0.06838840391625 0.38646915926184 15.999 > 47 49 O 0.25760723834768 0.07543443987181 0.61970975810217 15.999 > 49 50 O 0.75760723834768 0.07543443987181 0.61970975810217 15.999 > 49 51 O 0.44478091197695 0.56838840391625 0.61353084073816 15.999 > 51 52 O 0.94478091197695 0.56838840391625 0.61353084073816 15.999 > 51 53 O 0.07726912019042 0.25000000000000 0.59661369635439 15.999 > 53 54 O 0.57726912019042 0.25000000000000 0.59661369635439 15.999 > 53 55 O 0.09910927123360 0.75000000000000 0.53236660014039 15.999 > 55 56 O 0.59910927123360 0.75000000000000 0.53236660014039 15.999 > 55 57 O 0.09298832566237 0.75000000000000 0.70150165693874 15.999 > 57 58 O 0.59298832566237 0.75000000000000 0.70150165693874 15.999 > 57 59 O 0.32726912019042 0.25000000000000 0.90338630364561 15.999 > 59 60 O 0.82726912019042 0.25000000000000 0.90338630364561 15.999 > 59 61 O 0.00760723834768 0.42456556012819 0.88029024189783 15.999 > 61 62 O 0.50760723834768 0.42456556012819 0.88029024189783 15.999 > 61 63 O 0.33619829870556 0.75000000000000 0.24851507695708 15.999 > 63 64 O 0.83619829870556 0.75000000000000 0.24851507695708 15.999 > 63 65 O 0.00760723834768 0.07543443987181 0.88029024189783 15.999 > 65 66 O 0.50760723834768 0.07543443987181 0.88029024189783 15.999 > 65 67 O 0.41380170129444 0.25000000000000 0.74851507695708 15.999 > 67 68 O 0.91380170129444 0.25000000000000 0.74851507695708 15.999 > 67 69 O 0.34910927123360 0.75000000000000 0.96763339985961 15.999 > 69 70 O 0.84910927123360 0.75000000000000 0.96763339985961 15.999 > 69 71 O 0.40089072876640 0.25000000000000 0.46763339985961 15.999 > 71 72 O 0.90089072876640 0.25000000000000 0.46763339985961 15.999 > 71 73 O 0.49239276165232 0.57543443987181 0.11970975810217 15.999 > 73 74 O 0.99239276165232 0.57543443987181 0.11970975810217 15.999 > 73 75 O 0.24239276165232 0.57543443987181 0.38029024189783 15.999 > 75 76 O 0.74239276165232 0.57543443987181 0.38029024189783 15.999 > 75 77 O 0.25760723834768 0.42456556012819 0.61970975810217 15.999 > 77 78 O 0.75760723834768 0.42456556012819 0.61970975810217 15.999 > 77 79 O 0.15701167433763 0.25000000000000 0.20150165693874 15.999 > 79 80 O 0.65701167433763 0.25000000000000 0.20150165693874 15.999 > 79 81 O 0.34298832566237 0.75000000000000 0.79849834306126 15.999 > 81 82 O 0.84298832566237 0.75000000000000 0.79849834306126 15.999 > 81 83 O 0.49239276165232 0.92456556012819 0.11970975810217 15.999 > 83 84 O 0.99239276165232 0.92456556012819 0.11970975810217 15.999 > 83 85 O 0.16380170129444 0.25000000000000 0.75148492304292 15.999 > 85 86 O 0.66380170129444 0.25000000000000 0.75148492304292 15.999 > 85 87 O 0.30521908802305 0.43161159608375 0.11353084073816 15.999 > 87 88 O 0.80521908802305 0.43161159608375 0.11353084073816 15.999 > 87 89 O 0.24239276165232 0.92456556012819 0.38029024189783 15.999 > 89 90 O 0.74239276165232 0.92456556012819 0.38029024189783 15.999 > 89 91 O 0.40701167433763 0.25000000000000 0.29849834306126 15.999 > 91 92 O 0.90701167433763 0.25000000000000 0.29849834306126 15.999 > 91 93 O 0.15089072876640 0.25000000000000 0.03236660014039 15.999 > 93 94 O 0.65089072876640 0.25000000000000 0.03236660014039 15.999 > 93 95 O 0.05521908802305 0.43161159608375 0.38646915926184 15.999 > 95 96 O 0.55521908802305 0.43161159608375 0.38646915926184 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3881225 0.0000000 0.0000000 0.0000000 3.1543683 0.0000000 0.0000000 0.0000000 3.2410671 -------------------------- Born effective charges -------------------------- 1 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 2 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 3 Ca 2.6138238 -0.0000000 0.0342039 0.0000000 2.7563892 0.0000000 -0.1590061 0.0000000 2.1627432 4 Ca 2.6138238 -0.0000000 -0.0342039 0.0000000 2.7563892 0.0000000 0.1590061 0.0000000 2.1627432 5 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 6 Zr 5.4712777 -0.0000000 -0.3206323 0.0000000 5.0319356 0.0000000 0.0165485 0.0000000 5.6123472 7 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 8 Zr 5.4712777 -0.0000000 0.3206323 0.0000000 5.0319356 0.0000000 -0.0165485 0.0000000 5.6123472 9 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 10 P 4.8456135 -0.0000000 -0.1430591 0.0000000 2.6784155 0.0000000 0.1938139 0.0000000 3.9547596 11 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 12 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 13 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 14 P 4.8456135 -0.0000000 0.1430591 0.0000000 2.6784155 0.0000000 -0.1938139 0.0000000 3.9547596 15 P 3.5355364 -0.0000000 0.2158833 0.0000000 4.1131498 0.0000000 -0.7456810 0.0000000 4.0137750 16 P 3.5355364 -0.0000000 -0.2158833 0.0000000 4.1131498 0.0000000 0.7456810 0.0000000 4.0137750 17 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 18 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 19 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 20 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 21 O -1.6628071 0.5721195 -0.0179254 0.8907982 -3.2276540 -0.1061595 -0.2405390 0.1578347 -1.0753588 22 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 23 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 24 O -1.6628071 0.5721195 0.0179254 0.8907982 -3.2276540 0.1061595 0.2405390 -0.1578347 -1.0753588 25 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 26 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 27 O -3.7731652 -0.0000000 -0.5257472 0.0000000 -0.9449873 0.0000000 -0.5471433 0.0000000 -1.3097175 28 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 29 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 30 O -3.7731652 -0.0000000 0.5257472 0.0000000 -0.9449873 0.0000000 0.5471433 0.0000000 -1.3097175 31 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 32 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 33 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 34 O -1.2807530 -0.0000000 -0.2941466 0.0000000 -0.9406712 0.0000000 -0.2156038 0.0000000 -3.9184574 35 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 36 O -1.4941264 -0.0000000 0.4185911 0.0000000 -1.0747940 0.0000000 0.5381271 0.0000000 -3.8622465 37 O -2.3966748 -0.0428072 -0.2432338 -0.1705236 -1.9906699 -0.0283740 -0.3257925 -0.1918437 -1.1277654 38 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 39 O -2.3966748 -0.0428072 0.2432338 -0.1705236 -1.9906699 0.0283740 0.3257925 0.1918437 -1.1277654 40 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 41 O -1.7992431 -0.0000000 0.4075852 0.0000000 -1.1827897 0.0000000 0.2592506 0.0000000 -2.2469552 42 O -2.3966748 0.0428072 -0.2432338 0.1705236 -1.9906699 0.0283740 -0.3257925 0.1918437 -1.1277654 43 O -1.2807530 -0.0000000 0.2941466 0.0000000 -0.9406712 0.0000000 0.2156038 0.0000000 -3.9184574 44 O -1.6628071 -0.5721195 -0.0179254 -0.8907982 -3.2276540 0.1061595 -0.2405390 -0.1578347 -1.0753588 45 O -2.3966748 0.0428072 0.2432338 0.1705236 -1.9906699 -0.0283740 0.3257925 -0.1918437 -1.1277654 46 O -1.7992431 -0.0000000 -0.4075852 0.0000000 -1.1827897 0.0000000 -0.2592506 0.0000000 -2.2469552 47 O -1.4941264 -0.0000000 -0.4185911 0.0000000 -1.0747940 0.0000000 -0.5381271 0.0000000 -3.8622465 48 O -1.6628071 -0.5721195 0.0179254 -0.8907982 -3.2276540 -0.1061595 0.2405390 0.1578347 -1.0753588 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) 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 ... [ 8 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 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 1.244 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.319 ( 0.000 0.000 0.000) 0.000 7.467 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 8.376 ( 0.000 0.000 0.000) 0.000 8.632 ( 0.000 0.000 0.000) 0.000 8.689 ( 0.000 0.000 0.000) 0.000 8.988 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 9.999 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 10.213 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.345 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.594 ( 0.000 0.000 0.000) 0.000 10.626 ( 0.000 0.000 0.000) 0.000 10.669 ( 0.000 0.000 0.000) 0.000 10.684 ( 0.000 0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.208 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 12.813 ( 0.000 0.000 0.000) 0.000 12.813 ( 0.000 0.000 0.000) 0.000 13.499 ( 0.000 0.000 0.000) 0.000 13.538 ( 0.000 0.000 0.000) 0.000 13.649 ( 0.000 0.000 0.000) 0.000 13.680 ( 0.000 0.000 0.000) 0.000 14.000 ( 0.000 0.000 0.000) 0.000 14.251 ( 0.000 0.000 0.000) 0.000 14.830 ( 0.000 0.000 0.000) 0.000 14.884 ( 0.000 0.000 0.000) 0.000 14.912 ( 0.000 0.000 0.000) 0.000 14.966 ( 0.000 0.000 0.000) 0.000 15.336 ( 0.000 0.000 0.000) 0.000 15.372 ( 0.000 0.000 0.000) 0.000 15.377 ( 0.000 0.000 0.000) 0.000 15.631 ( 0.000 0.000 0.000) 0.000 16.479 ( 0.000 0.000 0.000) 0.000 16.676 ( 0.000 0.000 0.000) 0.000 16.692 ( 0.000 0.000 0.000) 0.000 16.877 ( 0.000 0.000 0.000) 0.000 17.352 ( 0.000 0.000 0.000) 0.000 17.482 ( 0.000 0.000 0.000) 0.000 17.741 ( 0.000 0.000 0.000) 0.000 17.788 ( 0.000 0.000 0.000) 0.000 18.700 ( 0.000 0.000 0.000) 0.000 18.789 ( 0.000 0.000 0.000) 0.000 18.800 ( 0.000 0.000 0.000) 0.000 18.899 ( 0.000 0.000 0.000) 0.000 19.010 ( 0.000 0.000 0.000) 0.000 19.100 ( 0.000 0.000 0.000) 0.000 19.198 ( 0.000 0.000 0.000) 0.000 19.266 ( 0.000 0.000 0.000) 0.000 28.210 ( 0.000 0.000 0.000) 0.000 28.218 ( 0.000 0.000 0.000) 0.000 28.284 ( 0.000 0.000 0.000) 0.000 28.298 ( 0.000 0.000 0.000) 0.000 28.584 ( 0.000 0.000 0.000) 0.000 28.613 ( 0.000 0.000 0.000) 0.000 28.696 ( 0.000 0.000 0.000) 0.000 28.745 ( 0.000 0.000 0.000) 0.000 29.048 ( 0.000 0.000 0.000) 0.000 29.095 ( 0.000 0.000 0.000) 0.000 29.335 ( 0.000 0.000 0.000) 0.000 29.769 ( 0.000 0.000 0.000) 0.000 29.829 ( 0.000 0.000 0.000) 0.000 29.861 ( 0.000 0.000 0.000) 0.000 29.916 ( 0.000 0.000 0.000) 0.000 29.953 ( 0.000 0.000 0.000) 0.000 30.010 ( 0.000 0.000 0.000) 0.000 30.079 ( 0.000 0.000 0.000) 0.000 30.176 ( 0.000 0.000 0.000) 0.000 30.483 ( 0.000 0.000 0.000) 0.000 30.784 ( 0.000 0.000 0.000) 0.000 30.891 ( 0.000 0.000 0.000) 0.000 30.980 ( 0.000 0.000 0.000) 0.000 31.631 ( 0.000 0.000 0.000) 0.000 31.649 ( 0.000 0.000 0.000) 0.000 32.562 ( 0.000 0.000 0.000) 0.000 32.635 ( 0.000 0.000 0.000) 0.000 32.683 ( 0.000 0.000 0.000) 0.000 32.713 ( 0.000 0.000 0.000) 0.000 32.812 ( 0.000 0.000 0.000) 0.000 34.082 ( 0.000 0.000 0.000) 0.000 35.563 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 31.000 0.000 0.000) 31.000 0.781 ( 37.818 0.000 0.000) 37.818 1.441 ( 17.439 0.000 0.000) 17.439 1.592 ( 14.411 0.000 0.000) 14.411 1.689 ( 79.316 0.000 0.000) 79.316 2.037 ( 9.948 0.000 0.000) 9.948 2.169 ( 51.098 0.000 0.000) 51.098 2.450 ( 5.880 0.000 0.000) 5.880 2.546 ( 18.523 0.000 0.000) 18.523 2.788 ( 24.688 0.000 0.000) 24.688 2.859 ( 5.941 0.000 0.000) 5.941 3.164 ( 36.442 0.000 0.000) 36.442 3.179 ( -6.745 0.000 0.000) 6.745 3.396 ( -7.295 0.000 0.000) 7.295 3.479 ( -7.167 0.000 0.000) 7.167 3.782 ( 8.613 0.000 0.000) 8.613 3.914 ( 4.104 0.000 0.000) 4.104 4.124 ( -7.734 0.000 0.000) 7.734 4.202 ( -2.925 0.000 0.000) 2.925 4.256 ( 0.984 0.000 0.000) 0.984 4.417 ( 2.308 0.000 0.000) 2.308 4.538 ( -14.490 0.000 0.000) 14.490 4.675 ( 9.141 0.000 0.000) 9.141 4.844 ( 2.432 0.000 0.000) 2.432 4.855 ( 11.317 0.000 0.000) 11.317 4.904 ( -12.085 0.000 0.000) 12.085 4.987 ( 8.083 0.000 0.000) 8.083 5.088 ( -6.061 0.000 0.000) 6.061 5.137 ( -29.644 0.000 0.000) 29.644 5.150 ( 5.827 0.000 0.000) 5.827 5.160 ( 8.379 0.000 0.000) 8.379 5.278 ( 6.966 0.000 0.000) 6.966 5.392 ( -25.389 0.000 0.000) 25.389 5.541 ( -23.875 0.000 0.000) 23.875 5.699 ( -8.034 0.000 0.000) 8.034 5.706 ( 7.745 0.000 0.000) 7.745 5.714 ( -13.562 0.000 0.000) 13.562 5.790 ( 20.981 0.000 0.000) 20.981 6.002 ( 10.986 0.000 0.000) 10.986 6.016 ( -0.376 0.000 0.000) 0.376 6.306 ( -1.520 0.000 0.000) 1.520 6.332 ( -1.109 0.000 0.000) 1.109 6.489 ( -4.919 0.000 0.000) 4.919 6.565 ( 24.177 0.000 0.000) 24.177 6.664 ( -8.833 0.000 0.000) 8.833 6.679 ( 21.730 0.000 0.000) 21.730 6.793 ( 19.954 0.000 0.000) 19.954 6.835 ( 20.534 0.000 0.000) 20.534 7.264 ( -4.081 0.000 0.000) 4.081 7.321 ( 1.113 0.000 0.000) 1.113 7.504 ( 7.810 0.000 0.000) 7.810 7.514 ( 4.210 0.000 0.000) 4.210 7.825 ( 3.994 0.000 0.000) 3.994 8.233 ( -2.907 0.000 0.000) 2.907 8.302 ( -6.410 0.000 0.000) 6.410 8.674 ( 3.980 0.000 0.000) 3.980 8.743 ( 5.500 0.000 0.000) 5.500 9.003 ( 1.849 0.000 0.000) 1.849 9.081 ( 5.354 0.000 0.000) 5.354 9.114 ( -13.785 0.000 0.000) 13.785 9.456 ( 3.740 0.000 0.000) 3.740 9.660 ( -0.125 0.000 0.000) 0.125 9.814 ( 6.080 0.000 0.000) 6.080 9.971 ( 2.069 0.000 0.000) 2.069 10.003 ( 0.686 0.000 0.000) 0.686 10.104 ( 0.619 0.000 0.000) 0.619 10.211 ( 13.970 0.000 0.000) 13.970 10.228 ( 1.400 0.000 0.000) 1.400 10.255 ( -0.903 0.000 0.000) 0.903 10.367 ( 1.714 0.000 0.000) 1.714 10.423 ( 1.082 0.000 0.000) 1.082 10.599 ( 0.496 0.000 0.000) 0.496 10.627 ( 0.047 0.000 0.000) 0.047 10.686 ( 0.133 0.000 0.000) 0.133 10.717 ( 2.026 0.000 0.000) 2.026 10.767 ( 13.195 0.000 0.000) 13.195 11.040 ( 0.105 0.000 0.000) 0.105 11.180 ( -2.794 0.000 0.000) 2.794 11.576 ( -2.654 0.000 0.000) 2.654 12.142 ( -12.779 0.000 0.000) 12.779 12.808 ( -0.397 0.000 0.000) 0.397 13.044 ( -4.890 0.000 0.000) 4.890 13.451 ( -4.589 0.000 0.000) 4.589 13.484 ( -5.309 0.000 0.000) 5.309 13.604 ( -6.401 0.000 0.000) 6.401 13.702 ( -2.736 0.000 0.000) 2.736 13.942 ( -5.451 0.000 0.000) 5.451 14.190 ( -5.802 0.000 0.000) 5.802 14.895 ( 6.334 0.000 0.000) 6.334 14.953 ( 6.786 0.000 0.000) 6.786 14.985 ( 7.089 0.000 0.000) 7.089 15.044 ( 7.593 0.000 0.000) 7.593 15.327 ( -2.163 0.000 0.000) 2.163 15.329 ( -0.598 0.000 0.000) 0.598 15.450 ( 3.191 0.000 0.000) 3.191 15.607 ( -2.306 0.000 0.000) 2.306 16.418 ( -5.935 0.000 0.000) 5.935 16.612 ( -6.238 0.000 0.000) 6.238 16.629 ( -6.227 0.000 0.000) 6.227 16.811 ( -6.476 0.000 0.000) 6.476 17.364 ( 1.099 0.000 0.000) 1.099 17.493 ( 1.086 0.000 0.000) 1.086 17.596 ( -14.040 0.000 0.000) 14.040 17.731 ( -3.045 0.000 0.000) 3.045 18.733 ( 2.669 0.000 0.000) 2.669 18.773 ( -2.421 0.000 0.000) 2.421 18.884 ( -1.659 0.000 0.000) 1.659 18.913 ( -2.881 0.000 0.000) 2.881 19.130 ( 3.309 0.000 0.000) 3.309 19.259 ( 5.498 0.000 0.000) 5.498 19.369 ( 12.045 0.000 0.000) 12.045 19.957 ( -4.309 0.000 0.000) 4.309 28.225 ( 1.464 0.000 0.000) 1.464 28.236 ( 1.715 0.000 0.000) 1.715 28.302 ( 1.734 0.000 0.000) 1.734 28.320 ( 2.067 0.000 0.000) 2.067 28.592 ( 0.730 0.000 0.000) 0.730 28.605 ( -0.453 0.000 0.000) 0.453 28.700 ( 0.341 0.000 0.000) 0.341 28.751 ( 0.409 0.000 0.000) 0.409 29.050 ( 0.348 0.000 0.000) 0.348 29.099 ( 0.349 0.000 0.000) 0.349 29.347 ( 1.062 0.000 0.000) 1.062 29.838 ( 1.153 0.000 0.000) 1.153 29.843 ( 0.345 0.000 0.000) 0.345 29.846 ( -1.380 0.000 0.000) 1.380 29.926 ( 1.034 0.000 0.000) 1.034 29.934 ( -1.818 0.000 0.000) 1.818 30.017 ( 0.544 0.000 0.000) 0.544 30.057 ( -2.103 0.000 0.000) 2.103 30.149 ( -2.622 0.000 0.000) 2.622 30.469 ( -2.487 0.000 0.000) 2.487 30.777 ( -0.469 0.000 0.000) 0.469 30.902 ( 1.020 0.000 0.000) 1.020 31.004 ( 2.253 0.000 0.000) 2.253 31.556 ( -12.650 0.000 0.000) 12.650 31.653 ( -3.982 0.000 0.000) 3.982 31.761 ( -31.107 0.000 0.000) 31.107 32.474 ( -17.330 0.000 0.000) 17.330 32.512 ( -12.897 0.000 0.000) 12.897 33.712 ( 47.522 0.000 0.000) 47.522 34.268 ( 16.609 0.000 0.000) 16.609 35.616 ( 4.837 0.000 0.000) 4.837 35.922 ( -0.049 0.000 0.000) 0.049 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 30.653 0.000 0.000) 30.653 1.488 ( 31.629 0.000 0.000) 31.629 1.831 ( 18.739 0.000 0.000) 18.739 1.958 ( 20.470 0.000 0.000) 20.470 2.275 ( 12.066 0.000 0.000) 12.066 2.612 ( 9.880 0.000 0.000) 9.880 2.874 ( 16.700 0.000 0.000) 16.700 2.901 ( 24.834 0.000 0.000) 24.834 2.999 ( 7.010 0.000 0.000) 7.010 3.006 ( -0.197 0.000 0.000) 0.197 3.204 ( -9.780 0.000 0.000) 9.780 3.277 ( 56.935 0.000 0.000) 56.935 3.331 ( -6.064 0.000 0.000) 6.064 3.473 ( 34.854 0.000 0.000) 34.854 3.845 ( 26.758 0.000 0.000) 26.758 3.910 ( -12.702 0.000 0.000) 12.702 4.034 ( 7.912 0.000 0.000) 7.912 4.087 ( 20.817 0.000 0.000) 20.817 4.164 ( -20.891 0.000 0.000) 20.891 4.214 ( 6.073 0.000 0.000) 6.073 4.269 ( -1.794 0.000 0.000) 1.794 4.494 ( 4.863 0.000 0.000) 4.863 4.581 ( -20.889 0.000 0.000) 20.889 4.622 ( -15.893 0.000 0.000) 15.893 4.789 ( -4.649 0.000 0.000) 4.649 4.887 ( -23.965 0.000 0.000) 23.965 4.891 ( -14.717 0.000 0.000) 14.717 4.960 ( 19.104 0.000 0.000) 19.104 4.995 ( -7.122 0.000 0.000) 7.122 5.058 ( 5.199 0.000 0.000) 5.199 5.094 ( -17.651 0.000 0.000) 17.651 5.275 ( 7.394 0.000 0.000) 7.394 5.461 ( 14.206 0.000 0.000) 14.206 5.470 ( 15.869 0.000 0.000) 15.869 5.477 ( -10.788 0.000 0.000) 10.788 5.503 ( -10.876 0.000 0.000) 10.876 5.910 ( 7.835 0.000 0.000) 7.835 5.995 ( -0.922 0.000 0.000) 0.922 6.246 ( -5.857 0.000 0.000) 5.857 6.333 ( -1.521 0.000 0.000) 1.521 6.336 ( 28.328 0.000 0.000) 28.328 6.383 ( 22.520 0.000 0.000) 22.520 6.401 ( 3.543 0.000 0.000) 3.543 6.488 ( -4.951 0.000 0.000) 4.951 7.001 ( 18.412 0.000 0.000) 18.412 7.094 ( 17.783 0.000 0.000) 17.783 7.165 ( 15.761 0.000 0.000) 15.761 7.213 ( 15.331 0.000 0.000) 15.331 7.228 ( 2.468 0.000 0.000) 2.468 7.298 ( -3.282 0.000 0.000) 3.282 7.649 ( 11.105 0.000 0.000) 11.105 7.708 ( 11.175 0.000 0.000) 11.175 7.908 ( 3.869 0.000 0.000) 3.869 8.164 ( -6.449 0.000 0.000) 6.449 8.287 ( 11.438 0.000 0.000) 11.438 8.781 ( 6.479 0.000 0.000) 6.479 8.862 ( -9.827 0.000 0.000) 9.827 8.908 ( 10.519 0.000 0.000) 10.519 9.052 ( 2.461 0.000 0.000) 2.461 9.209 ( 6.657 0.000 0.000) 6.657 9.471 ( -2.473 0.000 0.000) 2.473 9.662 ( -0.164 0.000 0.000) 0.164 9.927 ( 3.664 0.000 0.000) 3.664 10.007 ( 0.941 0.000 0.000) 0.941 10.027 ( 1.818 0.000 0.000) 1.818 10.099 ( 0.378 0.000 0.000) 0.378 10.234 ( -1.242 0.000 0.000) 1.242 10.266 ( 2.297 0.000 0.000) 2.297 10.388 ( 1.536 0.000 0.000) 1.536 10.391 ( 0.426 0.000 0.000) 0.426 10.465 ( 3.045 0.000 0.000) 3.045 10.609 ( 0.284 0.000 0.000) 0.284 10.633 ( 0.823 0.000 0.000) 0.823 10.689 ( 0.215 0.000 0.000) 0.215 10.769 ( 2.851 0.000 0.000) 2.851 11.014 ( 6.239 0.000 0.000) 6.239 11.053 ( 1.495 0.000 0.000) 1.495 11.099 ( -5.142 0.000 0.000) 5.142 11.498 ( -5.085 0.000 0.000) 5.085 11.713 ( -28.945 0.000 0.000) 28.945 12.811 ( 1.369 0.000 0.000) 1.369 13.007 ( 2.052 0.000 0.000) 2.052 13.305 ( -9.610 0.000 0.000) 9.610 13.365 ( -5.650 0.000 0.000) 5.650 13.451 ( -8.243 0.000 0.000) 8.243 13.628 ( -3.769 0.000 0.000) 3.769 13.800 ( -8.397 0.000 0.000) 8.397 14.035 ( -9.193 0.000 0.000) 9.193 15.075 ( 11.313 0.000 0.000) 11.313 15.147 ( 12.168 0.000 0.000) 12.168 15.185 ( 12.438 0.000 0.000) 12.438 15.257 ( 13.248 0.000 0.000) 13.248 15.293 ( -1.239 0.000 0.000) 1.239 15.315 ( -0.825 0.000 0.000) 0.825 15.493 ( 0.722 0.000 0.000) 0.722 15.549 ( -3.130 0.000 0.000) 3.130 16.249 ( -10.652 0.000 0.000) 10.652 16.433 ( -11.337 0.000 0.000) 11.337 16.449 ( -11.405 0.000 0.000) 11.405 16.624 ( -11.954 0.000 0.000) 11.954 17.338 ( -8.586 0.000 0.000) 8.586 17.393 ( 1.825 0.000 0.000) 1.825 17.519 ( 1.083 0.000 0.000) 1.083 17.671 ( -2.952 0.000 0.000) 2.952 18.720 ( -2.468 0.000 0.000) 2.468 18.774 ( 0.789 0.000 0.000) 0.789 18.846 ( -1.315 0.000 0.000) 1.315 18.907 ( 1.228 0.000 0.000) 1.228 19.231 ( 6.358 0.000 0.000) 6.358 19.388 ( 6.644 0.000 0.000) 6.644 19.544 ( 4.982 0.000 0.000) 4.982 19.841 ( -6.801 0.000 0.000) 6.801 28.265 ( 2.392 0.000 0.000) 2.392 28.281 ( 2.512 0.000 0.000) 2.512 28.348 ( 2.654 0.000 0.000) 2.654 28.372 ( 2.749 0.000 0.000) 2.749 28.601 ( 0.714 0.000 0.000) 0.714 28.619 ( 1.585 0.000 0.000) 1.585 28.707 ( 0.229 0.000 0.000) 0.229 28.754 ( -0.138 0.000 0.000) 0.138 29.065 ( 1.169 0.000 0.000) 1.169 29.105 ( 0.168 0.000 0.000) 0.168 29.369 ( 1.069 0.000 0.000) 1.069 29.813 ( -1.693 0.000 0.000) 1.693 29.835 ( -2.064 0.000 0.000) 2.064 29.886 ( -2.790 0.000 0.000) 2.790 29.888 ( 3.947 0.000 0.000) 3.947 29.957 ( 1.977 0.000 0.000) 1.977 30.003 ( -2.979 0.000 0.000) 2.979 30.024 ( 0.071 0.000 0.000) 0.071 30.078 ( -4.137 0.000 0.000) 4.137 30.380 ( -6.818 0.000 0.000) 6.818 30.777 ( 0.702 0.000 0.000) 0.702 30.928 ( 1.297 0.000 0.000) 1.297 31.058 ( 2.811 0.000 0.000) 2.811 31.062 ( -18.174 0.000 0.000) 18.174 31.516 ( -6.008 0.000 0.000) 6.008 31.607 ( -3.318 0.000 0.000) 3.318 32.049 ( -22.818 0.000 0.000) 22.818 32.191 ( -18.305 0.000 0.000) 18.305 34.561 ( 36.287 0.000 0.000) 36.287 34.668 ( 21.633 0.000 0.000) 21.633 35.726 ( 5.212 0.000 0.000) 5.212 35.907 ( -1.837 0.000 0.000) 1.837 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 26.769 0.000 0.000) 26.769 1.988 ( 16.531 0.000 0.000) 16.531 2.104 ( 7.426 0.000 0.000) 7.426 2.338 ( 15.057 0.000 0.000) 15.057 2.451 ( 4.778 0.000 0.000) 4.778 2.683 ( -16.693 0.000 0.000) 16.693 2.839 ( 12.862 0.000 0.000) 12.862 3.086 ( -1.212 0.000 0.000) 1.212 3.125 ( 6.365 0.000 0.000) 6.365 3.220 ( 16.319 0.000 0.000) 16.319 3.309 ( 4.109 0.000 0.000) 4.109 3.368 ( 11.278 0.000 0.000) 11.278 3.648 ( -12.164 0.000 0.000) 12.164 3.749 ( -19.465 0.000 0.000) 19.465 4.008 ( 16.951 0.000 0.000) 16.951 4.042 ( 14.410 0.000 0.000) 14.410 4.122 ( -5.483 0.000 0.000) 5.483 4.128 ( 6.402 0.000 0.000) 6.402 4.273 ( -17.516 0.000 0.000) 17.516 4.306 ( 16.157 0.000 0.000) 16.157 4.390 ( 9.937 0.000 0.000) 9.937 4.423 ( -13.169 0.000 0.000) 13.169 4.507 ( -0.497 0.000 0.000) 0.497 4.545 ( -16.727 0.000 0.000) 16.727 4.545 ( 15.092 0.000 0.000) 15.092 4.603 ( 6.051 0.000 0.000) 6.051 4.718 ( -1.952 0.000 0.000) 1.952 4.835 ( -2.186 0.000 0.000) 2.186 4.838 ( -10.227 0.000 0.000) 10.227 5.045 ( -3.479 0.000 0.000) 3.479 5.285 ( -7.601 0.000 0.000) 7.601 5.301 ( -8.271 0.000 0.000) 8.271 5.334 ( 14.072 0.000 0.000) 14.072 5.530 ( 18.212 0.000 0.000) 18.212 5.686 ( 5.294 0.000 0.000) 5.294 5.850 ( 21.857 0.000 0.000) 21.857 5.894 ( -5.740 0.000 0.000) 5.740 5.995 ( 1.088 0.000 0.000) 1.088 6.129 ( -5.334 0.000 0.000) 5.334 6.203 ( -4.600 0.000 0.000) 4.600 6.550 ( 6.253 0.000 0.000) 6.253 6.587 ( 5.747 0.000 0.000) 5.747 6.602 ( -0.387 0.000 0.000) 0.387 6.722 ( 5.737 0.000 0.000) 5.737 7.234 ( -0.322 0.000 0.000) 0.322 7.289 ( 10.240 0.000 0.000) 10.240 7.354 ( 7.826 0.000 0.000) 7.826 7.362 ( 5.798 0.000 0.000) 5.798 7.405 ( 8.095 0.000 0.000) 8.095 7.432 ( 6.720 0.000 0.000) 6.720 7.836 ( 2.459 0.000 0.000) 2.459 7.978 ( 8.330 0.000 0.000) 8.330 8.111 ( 11.865 0.000 0.000) 11.865 8.151 ( 20.647 0.000 0.000) 20.647 8.668 ( 22.445 0.000 0.000) 22.445 8.843 ( 10.311 0.000 0.000) 10.311 8.921 ( 6.981 0.000 0.000) 6.981 9.081 ( -0.039 0.000 0.000) 0.039 9.130 ( 10.496 0.000 0.000) 10.496 9.311 ( 2.589 0.000 0.000) 2.589 9.380 ( -4.707 0.000 0.000) 4.707 9.601 ( -6.888 0.000 0.000) 6.888 9.913 ( -1.507 0.000 0.000) 1.507 10.001 ( -1.481 0.000 0.000) 1.481 10.078 ( 3.226 0.000 0.000) 3.226 10.114 ( -7.071 0.000 0.000) 7.071 10.202 ( -2.089 0.000 0.000) 2.089 10.315 ( 2.440 0.000 0.000) 2.440 10.385 ( 8.035 0.000 0.000) 8.035 10.386 ( -0.842 0.000 0.000) 0.842 10.532 ( 3.325 0.000 0.000) 3.325 10.606 ( -0.531 0.000 0.000) 0.531 10.660 ( 1.666 0.000 0.000) 1.666 10.694 ( 0.184 0.000 0.000) 0.184 10.777 ( -32.545 0.000 0.000) 32.545 10.818 ( 2.060 0.000 0.000) 2.060 10.983 ( -6.069 0.000 0.000) 6.069 11.114 ( 4.812 0.000 0.000) 4.812 11.163 ( -21.327 0.000 0.000) 21.327 11.377 ( -6.766 0.000 0.000) 6.766 12.877 ( 4.632 0.000 0.000) 4.632 13.110 ( 7.075 0.000 0.000) 7.075 13.113 ( -8.654 0.000 0.000) 8.654 13.261 ( -4.435 0.000 0.000) 4.435 13.312 ( -3.888 0.000 0.000) 3.888 13.590 ( 0.795 0.000 0.000) 0.795 13.610 ( -10.532 0.000 0.000) 10.532 13.841 ( -9.681 0.000 0.000) 9.681 15.277 ( -0.389 0.000 0.000) 0.389 15.296 ( -1.036 0.000 0.000) 1.036 15.333 ( 13.944 0.000 0.000) 13.944 15.423 ( 14.670 0.000 0.000) 14.670 15.462 ( 14.344 0.000 0.000) 14.344 15.484 ( -1.104 0.000 0.000) 1.104 15.494 ( -2.124 0.000 0.000) 2.124 15.545 ( 13.898 0.000 0.000) 13.898 16.013 ( -11.673 0.000 0.000) 11.673 16.177 ( -13.162 0.000 0.000) 13.162 16.186 ( -14.304 0.000 0.000) 14.304 16.346 ( -15.239 0.000 0.000) 15.239 17.294 ( 3.414 0.000 0.000) 3.414 17.441 ( 2.766 0.000 0.000) 2.766 17.515 ( -1.769 0.000 0.000) 1.769 17.608 ( -3.435 0.000 0.000) 3.435 18.687 ( -0.430 0.000 0.000) 0.430 18.758 ( -2.138 0.000 0.000) 2.138 18.852 ( 1.872 0.000 0.000) 1.872 18.926 ( 0.069 0.000 0.000) 0.069 19.369 ( 7.062 0.000 0.000) 7.062 19.506 ( 4.915 0.000 0.000) 4.915 19.579 ( -1.048 0.000 0.000) 1.048 19.700 ( -6.819 0.000 0.000) 6.819 28.313 ( 2.119 0.000 0.000) 2.119 28.326 ( 1.698 0.000 0.000) 1.698 28.399 ( 2.236 0.000 0.000) 2.236 28.418 ( 1.586 0.000 0.000) 1.586 28.630 ( 1.906 0.000 0.000) 1.906 28.660 ( 2.566 0.000 0.000) 2.566 28.700 ( -1.042 0.000 0.000) 1.042 28.744 ( -0.898 0.000 0.000) 0.898 29.089 ( 0.995 0.000 0.000) 0.995 29.105 ( -0.122 0.000 0.000) 0.122 29.407 ( 3.472 0.000 0.000) 3.472 29.720 ( -9.232 0.000 0.000) 9.232 29.788 ( -0.571 0.000 0.000) 0.571 29.831 ( -2.459 0.000 0.000) 2.459 29.952 ( -1.783 0.000 0.000) 1.783 29.982 ( 4.077 0.000 0.000) 4.077 29.996 ( -3.710 0.000 0.000) 3.710 30.005 ( 3.612 0.000 0.000) 3.612 30.025 ( 0.145 0.000 0.000) 0.145 30.227 ( -6.848 0.000 0.000) 6.848 30.804 ( 2.478 0.000 0.000) 2.478 30.941 ( -0.522 0.000 0.000) 0.522 30.952 ( 4.274 0.000 0.000) 4.274 31.105 ( 1.468 0.000 0.000) 1.468 31.406 ( -4.448 0.000 0.000) 4.448 31.553 ( -1.498 0.000 0.000) 1.498 31.624 ( -18.081 0.000 0.000) 18.081 31.826 ( -16.573 0.000 0.000) 16.573 35.082 ( 18.377 0.000 0.000) 18.377 35.142 ( 20.746 0.000 0.000) 20.746 35.793 ( 0.946 0.000 0.000) 0.946 35.841 ( -4.486 0.000 0.000) 4.486 ======================= Grid point 4 (5/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -1.813 0.000 0.000) 1.813 2.153 ( 1.813 0.000 0.000) 1.813 2.301 ( -21.438 0.000 0.000) 21.438 2.301 ( 21.438 0.000 0.000) 21.438 2.490 ( -1.039 0.000 0.000) 1.039 2.490 ( 1.039 0.000 0.000) 1.039 3.076 ( -5.325 0.000 0.000) 5.325 3.076 ( 5.325 0.000 0.000) 5.325 3.277 ( -9.428 0.000 0.000) 9.428 3.277 ( 9.428 0.000 0.000) 9.428 3.445 ( -4.115 0.000 0.000) 4.115 3.445 ( 4.115 0.000 0.000) 4.115 3.526 ( -0.857 0.000 0.000) 0.857 3.526 ( 0.857 0.000 0.000) 0.857 4.066 ( -0.481 0.000 0.000) 0.481 4.066 ( 0.481 0.000 0.000) 0.481 4.146 ( -0.296 0.000 0.000) 0.296 4.146 ( 0.296 0.000 0.000) 0.296 4.287 ( -6.813 0.000 0.000) 6.813 4.287 ( 6.813 0.000 0.000) 6.813 4.305 ( -10.082 0.000 0.000) 10.082 4.305 ( 10.082 0.000 0.000) 10.082 4.551 ( -7.987 0.000 0.000) 7.987 4.551 ( 7.987 0.000 0.000) 7.987 4.644 ( -9.083 0.000 0.000) 9.083 4.644 ( 9.083 0.000 0.000) 9.083 4.727 ( -4.029 0.000 0.000) 4.029 4.727 ( 4.029 0.000 0.000) 4.029 4.953 ( -6.602 0.000 0.000) 6.602 4.953 ( 6.602 0.000 0.000) 6.602 5.207 ( -0.419 0.000 0.000) 0.419 5.207 ( 0.419 0.000 0.000) 0.419 5.585 ( -11.677 0.000 0.000) 11.677 5.585 ( 11.677 0.000 0.000) 11.677 5.813 ( -6.900 0.000 0.000) 6.900 5.813 ( 6.900 0.000 0.000) 6.900 6.041 ( -3.414 0.000 0.000) 3.414 6.041 ( 3.414 0.000 0.000) 3.414 6.191 ( -6.039 0.000 0.000) 6.039 6.191 ( 6.039 0.000 0.000) 6.039 6.519 ( -0.398 0.000 0.000) 0.398 6.519 ( 0.398 0.000 0.000) 0.398 6.697 ( -4.521 0.000 0.000) 4.521 6.697 ( 4.521 0.000 0.000) 4.521 7.325 ( -6.792 0.000 0.000) 6.792 7.325 ( 6.792 0.000 0.000) 6.792 7.411 ( -1.836 0.000 0.000) 1.836 7.411 ( 1.836 0.000 0.000) 1.836 7.492 ( -0.672 0.000 0.000) 0.672 7.492 ( 0.672 0.000 0.000) 0.672 7.913 ( -5.315 0.000 0.000) 5.315 7.913 ( 5.315 0.000 0.000) 5.315 8.441 ( -2.727 0.000 0.000) 2.727 8.441 ( 2.727 0.000 0.000) 2.727 8.955 ( -5.626 0.000 0.000) 5.626 8.955 ( 5.626 0.000 0.000) 5.626 9.038 ( -4.206 0.000 0.000) 4.206 9.038 ( 4.206 0.000 0.000) 4.206 9.290 ( -4.805 0.000 0.000) 4.805 9.290 ( 4.805 0.000 0.000) 4.805 9.457 ( -10.860 0.000 0.000) 10.860 9.457 ( 10.860 0.000 0.000) 10.860 9.964 ( -1.660 0.000 0.000) 1.660 9.964 ( 1.660 0.000 0.000) 1.660 10.079 ( -24.347 0.000 0.000) 24.347 10.079 ( 24.347 0.000 0.000) 24.347 10.147 ( -3.300 0.000 0.000) 3.300 10.147 ( 3.300 0.000 0.000) 3.300 10.359 ( -1.840 0.000 0.000) 1.840 10.359 ( 1.840 0.000 0.000) 1.840 10.585 ( -1.758 0.000 0.000) 1.758 10.585 ( 1.758 0.000 0.000) 1.758 10.689 ( -0.916 0.000 0.000) 0.916 10.689 ( 0.916 0.000 0.000) 0.916 10.729 ( -22.006 0.000 0.000) 22.006 10.729 ( 22.006 0.000 0.000) 22.006 10.875 ( -4.167 0.000 0.000) 4.167 10.875 ( 4.167 0.000 0.000) 4.167 11.236 ( -6.933 0.000 0.000) 6.933 11.236 ( 6.933 0.000 0.000) 6.933 12.974 ( -5.322 0.000 0.000) 5.322 12.974 ( 5.322 0.000 0.000) 5.322 13.197 ( -2.038 0.000 0.000) 2.038 13.197 ( 2.038 0.000 0.000) 2.038 13.390 ( -10.339 0.000 0.000) 10.339 13.390 ( 10.339 0.000 0.000) 10.339 13.669 ( -6.780 0.000 0.000) 6.780 13.669 ( 6.780 0.000 0.000) 6.780 15.279 ( -0.534 0.000 0.000) 0.534 15.279 ( 0.534 0.000 0.000) 0.534 15.471 ( -0.128 0.000 0.000) 0.128 15.471 ( 0.128 0.000 0.000) 0.128 15.597 ( -9.490 0.000 0.000) 9.490 15.597 ( 9.490 0.000 0.000) 9.490 15.662 ( -3.970 0.000 0.000) 3.970 15.662 ( 3.970 0.000 0.000) 3.970 15.933 ( -6.886 0.000 0.000) 6.886 15.933 ( 6.886 0.000 0.000) 6.886 16.063 ( -8.851 0.000 0.000) 8.851 16.063 ( 8.851 0.000 0.000) 8.851 17.409 ( -6.117 0.000 0.000) 6.117 17.409 ( 6.117 0.000 0.000) 6.117 17.533 ( -3.834 0.000 0.000) 3.834 17.533 ( 3.834 0.000 0.000) 3.834 18.708 ( -2.255 0.000 0.000) 2.255 18.708 ( 2.255 0.000 0.000) 2.255 18.901 ( -2.349 0.000 0.000) 2.349 18.901 ( 2.349 0.000 0.000) 2.349 19.505 ( -6.064 0.000 0.000) 6.064 19.505 ( 6.064 0.000 0.000) 6.064 19.591 ( -4.048 0.000 0.000) 4.048 19.591 ( 4.048 0.000 0.000) 4.048 28.340 ( -0.385 0.000 0.000) 0.385 28.340 ( 0.385 0.000 0.000) 0.385 28.429 ( -0.544 0.000 0.000) 0.544 28.429 ( 0.544 0.000 0.000) 0.544 28.669 ( -1.893 0.000 0.000) 1.893 28.669 ( 1.893 0.000 0.000) 1.893 28.713 ( -2.297 0.000 0.000) 2.297 28.713 ( 2.297 0.000 0.000) 2.297 29.101 ( -0.293 0.000 0.000) 0.293 29.101 ( 0.293 0.000 0.000) 0.293 29.527 ( -8.482 0.000 0.000) 8.482 29.527 ( 8.482 0.000 0.000) 8.482 29.794 ( -1.130 0.000 0.000) 1.130 29.794 ( 1.130 0.000 0.000) 1.130 29.944 ( -1.177 0.000 0.000) 1.177 29.944 ( 1.177 0.000 0.000) 1.177 30.021 ( -0.822 0.000 0.000) 0.822 30.021 ( 0.822 0.000 0.000) 0.822 30.109 ( -5.502 0.000 0.000) 5.502 30.109 ( 5.502 0.000 0.000) 5.502 30.886 ( -4.640 0.000 0.000) 4.640 30.886 ( 4.640 0.000 0.000) 4.640 31.081 ( -5.169 0.000 0.000) 5.169 31.081 ( 5.169 0.000 0.000) 5.169 31.384 ( -4.463 0.000 0.000) 4.463 31.384 ( 4.463 0.000 0.000) 4.463 31.587 ( -6.274 0.000 0.000) 6.274 31.587 ( 6.274 0.000 0.000) 6.274 35.331 ( -3.375 0.000 0.000) 3.375 35.331 ( 3.375 0.000 0.000) 3.375 35.781 ( -0.141 0.000 0.000) 0.141 35.781 ( 0.141 0.000 0.000) 0.141 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 21.690 0.000) 21.690 0.916 ( 0.000 43.672 0.000) 43.672 1.571 ( 0.000 65.315 0.000) 65.315 1.754 ( 0.000 22.471 0.000) 22.471 1.882 ( 0.000 36.228 0.000) 36.228 2.148 ( 0.000 45.869 0.000) 45.869 2.309 ( 0.000 21.442 0.000) 21.442 2.491 ( 0.000 10.398 0.000) 10.398 2.534 ( 0.000 5.507 0.000) 5.507 2.729 ( 0.000 42.940 0.000) 42.940 2.883 ( 0.000 6.060 0.000) 6.060 2.904 ( 0.000 17.926 0.000) 17.926 3.343 ( 0.000 11.270 0.000) 11.270 3.499 ( 0.000 2.701 0.000) 2.701 3.606 ( 0.000 2.810 0.000) 2.810 3.690 ( 0.000 -0.162 0.000) 0.162 3.954 ( 0.000 7.206 0.000) 7.206 4.141 ( 0.000 -3.100 0.000) 3.100 4.242 ( 0.000 1.491 0.000) 1.491 4.271 ( 0.000 -2.052 0.000) 2.052 4.382 ( 0.000 -0.348 0.000) 0.348 4.576 ( 0.000 -0.756 0.000) 0.756 4.659 ( 0.000 0.352 0.000) 0.352 4.721 ( 0.000 1.150 0.000) 1.150 4.846 ( 0.000 6.059 0.000) 6.059 4.915 ( 0.000 -0.576 0.000) 0.576 5.033 ( 0.000 -3.321 0.000) 3.321 5.046 ( 0.000 -3.482 0.000) 3.482 5.079 ( 0.000 -0.506 0.000) 0.506 5.194 ( 0.000 5.189 0.000) 5.189 5.256 ( 0.000 5.272 0.000) 5.272 5.507 ( 0.000 -4.991 0.000) 4.991 5.531 ( 0.000 -7.389 0.000) 7.389 5.615 ( 0.000 3.960 0.000) 3.960 5.844 ( 0.000 1.867 0.000) 1.867 5.905 ( 0.000 8.219 0.000) 8.219 5.979 ( 0.000 10.431 0.000) 10.431 6.105 ( 0.000 14.145 0.000) 14.145 6.145 ( 0.000 9.778 0.000) 9.778 6.273 ( 0.000 11.356 0.000) 11.356 6.327 ( 0.000 6.005 0.000) 6.005 6.424 ( 0.000 13.481 0.000) 13.481 6.426 ( 0.000 13.462 0.000) 13.462 6.501 ( 0.000 13.267 0.000) 13.267 6.571 ( 0.000 3.868 0.000) 3.868 6.621 ( 0.000 4.516 0.000) 4.516 6.760 ( 0.000 3.152 0.000) 3.152 7.268 ( 0.000 -3.244 0.000) 3.244 7.272 ( 0.000 -0.052 0.000) 0.052 7.308 ( 0.000 -1.148 0.000) 1.148 7.435 ( 0.000 -2.637 0.000) 2.637 7.702 ( 0.000 -3.023 0.000) 3.023 7.729 ( 0.000 -4.887 0.000) 4.887 7.784 ( 0.000 -1.135 0.000) 1.135 8.359 ( 0.000 -1.541 0.000) 1.541 8.505 ( 0.000 -10.726 0.000) 10.726 8.576 ( 0.000 -10.368 0.000) 10.368 8.808 ( 0.000 -14.712 0.000) 14.712 9.104 ( 0.000 -16.860 0.000) 16.860 9.199 ( 0.000 -11.074 0.000) 11.074 9.380 ( 0.000 1.860 0.000) 1.860 9.431 ( 0.000 0.167 0.000) 0.167 9.669 ( 0.000 0.573 0.000) 0.573 9.738 ( 0.000 1.674 0.000) 1.674 9.958 ( 0.000 1.349 0.000) 1.349 9.970 ( 0.000 -2.944 0.000) 2.944 10.066 ( 0.000 -3.712 0.000) 3.712 10.112 ( 0.000 9.663 0.000) 9.663 10.235 ( 0.000 -5.709 0.000) 5.709 10.249 ( 0.000 -9.031 0.000) 9.031 10.251 ( 0.000 2.428 0.000) 2.428 10.414 ( 0.000 -13.475 0.000) 13.475 10.503 ( 0.000 9.215 0.000) 9.215 10.557 ( 0.000 -10.658 0.000) 10.658 10.570 ( 0.000 -10.914 0.000) 10.914 10.742 ( 0.000 0.798 0.000) 0.798 11.011 ( 0.000 -2.417 0.000) 2.417 11.166 ( 0.000 -3.634 0.000) 3.634 11.539 ( 0.000 -5.659 0.000) 5.659 11.576 ( 0.000 -24.516 0.000) 24.516 12.823 ( 0.000 0.848 0.000) 0.848 12.829 ( 0.000 1.065 0.000) 1.065 13.555 ( 0.000 4.923 0.000) 4.923 13.583 ( 0.000 3.965 0.000) 3.965 13.680 ( 0.000 2.610 0.000) 2.610 13.702 ( 0.000 1.796 0.000) 1.796 13.993 ( 0.000 -0.717 0.000) 0.717 14.214 ( 0.000 -3.292 0.000) 3.292 14.907 ( 0.000 2.323 0.000) 2.323 14.982 ( 0.000 6.477 0.000) 6.477 15.025 ( 0.000 5.425 0.000) 5.425 15.346 ( 0.000 0.953 0.000) 0.953 15.358 ( 0.000 -0.862 0.000) 0.862 15.413 ( 0.000 3.855 0.000) 3.855 15.423 ( 0.000 6.842 0.000) 6.842 15.610 ( 0.000 -1.892 0.000) 1.892 16.385 ( 0.000 -8.519 0.000) 8.519 16.573 ( 0.000 -9.299 0.000) 9.299 16.632 ( 0.000 -7.519 0.000) 7.519 16.800 ( 0.000 -6.967 0.000) 6.967 17.362 ( 0.000 0.815 0.000) 0.815 17.479 ( 0.000 -0.346 0.000) 0.346 17.735 ( 0.000 -0.650 0.000) 0.650 17.767 ( 0.000 -1.932 0.000) 1.932 18.708 ( 0.000 0.605 0.000) 0.605 18.798 ( 0.000 0.625 0.000) 0.625 18.800 ( 0.000 -0.063 0.000) 0.063 18.897 ( 0.000 -0.320 0.000) 0.320 19.006 ( 0.000 -0.316 0.000) 0.316 19.101 ( 0.000 0.118 0.000) 0.118 19.166 ( 0.000 -7.820 0.000) 7.820 19.172 ( 0.000 -1.949 0.000) 1.949 28.210 ( 0.000 0.455 0.000) 0.455 28.326 ( 0.000 2.397 0.000) 2.397 28.367 ( 0.000 7.080 0.000) 7.080 28.603 ( 0.000 1.683 0.000) 1.683 28.663 ( 0.000 3.203 0.000) 3.203 28.713 ( 0.000 1.467 0.000) 1.467 28.792 ( 0.000 4.139 0.000) 4.139 29.089 ( 0.000 -0.560 0.000) 0.560 29.122 ( 0.000 6.553 0.000) 6.553 29.356 ( 0.000 1.927 0.000) 1.927 29.784 ( 0.000 1.482 0.000) 1.482 29.807 ( 0.000 -3.673 0.000) 3.673 29.818 ( 0.000 -1.000 0.000) 1.000 29.943 ( 0.000 1.262 0.000) 1.262 29.976 ( 0.000 1.244 0.000) 1.244 30.038 ( 0.000 -3.533 0.000) 3.533 30.038 ( 0.000 3.803 0.000) 3.803 30.215 ( 0.000 3.601 0.000) 3.601 30.479 ( 0.000 -0.364 0.000) 0.364 30.777 ( 0.000 -0.591 0.000) 0.591 30.992 ( 0.000 8.960 0.000) 8.960 31.083 ( 0.000 9.105 0.000) 9.105 31.620 ( 0.000 -1.061 0.000) 1.061 31.651 ( 0.000 0.125 0.000) 0.125 32.093 ( 0.000 -9.443 0.000) 9.443 32.410 ( 0.000 -13.459 0.000) 13.459 32.629 ( 0.000 -0.571 0.000) 0.571 32.669 ( 0.000 -1.259 0.000) 1.259 32.700 ( 0.000 -1.039 0.000) 1.039 32.799 ( 0.000 -1.279 0.000) 1.279 34.005 ( 0.000 -6.755 0.000) 6.755 35.306 ( 0.000 -22.569 0.000) 22.569 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 24.633 13.055 0.000) 27.878 1.525 ( 29.034 40.134 0.000) 49.535 1.963 ( 11.476 29.834 0.000) 31.966 2.027 ( 36.298 35.491 0.000) 50.765 2.142 ( 34.085 27.000 0.000) 43.483 2.373 ( 24.598 19.816 0.000) 31.587 2.556 ( 11.788 34.901 0.000) 36.838 2.588 ( 13.243 15.341 0.000) 20.266 2.613 ( 6.966 10.227 0.000) 12.374 2.918 ( 26.288 17.799 0.000) 31.747 2.954 ( 7.729 8.587 0.000) 11.553 3.284 ( 24.348 12.215 0.000) 27.241 3.294 ( -4.388 13.140 0.000) 13.853 3.475 ( -0.819 7.048 0.000) 7.096 3.585 ( 0.408 7.434 0.000) 7.445 3.759 ( 7.524 -0.300 0.000) 7.530 3.958 ( 1.504 4.762 0.000) 4.994 4.047 ( -6.012 -3.378 0.000) 6.896 4.226 ( 4.040 2.298 0.000) 4.648 4.368 ( -0.100 6.649 0.000) 6.650 4.394 ( 1.609 -0.842 0.000) 1.817 4.579 ( -6.680 2.065 0.000) 6.992 4.689 ( 6.726 1.927 0.000) 6.997 4.836 ( 1.364 0.710 0.000) 1.538 4.879 ( 5.335 1.277 0.000) 5.485 4.907 ( 4.608 -5.946 0.000) 7.523 5.018 ( -5.207 3.441 0.000) 6.241 5.055 ( -6.005 4.174 0.000) 7.313 5.087 ( 5.168 -4.827 0.000) 7.071 5.213 ( 4.562 -1.750 0.000) 4.887 5.301 ( 4.456 8.121 0.000) 9.263 5.357 ( -21.123 11.910 0.000) 24.249 5.581 ( -0.900 0.296 0.000) 0.947 5.607 ( -12.941 3.874 0.000) 13.509 5.724 ( -13.846 11.699 0.000) 18.127 5.739 ( 14.627 -0.460 0.000) 14.634 5.839 ( -14.164 10.988 0.000) 17.926 5.859 ( -6.698 10.737 0.000) 12.655 6.041 ( 2.859 5.768 0.000) 6.438 6.096 ( -2.515 10.591 0.000) 10.885 6.304 ( -3.961 2.457 0.000) 4.661 6.410 ( -2.661 6.666 0.000) 7.178 6.465 ( -4.933 -1.426 0.000) 5.136 6.652 ( -7.619 2.831 0.000) 8.129 6.784 ( 20.074 9.392 0.000) 22.162 6.865 ( 17.509 15.806 0.000) 23.588 6.911 ( 20.226 7.669 0.000) 21.631 7.009 ( 5.165 16.304 0.000) 17.103 7.256 ( -3.536 -0.760 0.000) 3.617 7.297 ( 0.569 -1.670 0.000) 1.764 7.488 ( 4.562 -2.172 0.000) 5.052 7.489 ( 8.007 -1.523 0.000) 8.150 7.809 ( 4.469 -1.485 0.000) 4.709 8.118 ( 2.262 -9.344 0.000) 9.614 8.289 ( -5.998 -1.058 0.000) 6.091 8.549 ( 3.806 -10.763 0.000) 11.416 8.628 ( 5.505 -10.571 0.000) 11.918 8.882 ( 1.830 -12.471 0.000) 12.605 8.917 ( 3.451 -12.452 0.000) 12.921 9.034 ( -12.293 -8.175 0.000) 14.763 9.478 ( 3.514 1.175 0.000) 3.705 9.670 ( 0.404 0.940 0.000) 1.023 9.816 ( 5.097 -0.169 0.000) 5.100 9.968 ( 3.229 -2.057 0.000) 3.828 10.039 ( 10.519 -11.692 0.000) 15.727 10.080 ( 2.570 -3.708 0.000) 4.511 10.106 ( 8.206 -5.217 0.000) 9.724 10.159 ( 8.302 -3.990 0.000) 9.211 10.217 ( -1.023 -6.128 0.000) 6.213 10.261 ( 1.388 0.143 0.000) 1.395 10.267 ( 0.991 -8.839 0.000) 8.894 10.449 ( 2.881 -12.126 0.000) 12.464 10.526 ( 1.529 2.293 0.000) 2.756 10.568 ( 1.165 -6.999 0.000) 7.095 10.614 ( 4.236 -6.452 0.000) 7.718 10.832 ( 8.757 0.120 0.000) 8.758 11.014 ( 0.350 -2.224 0.000) 2.251 11.139 ( -2.581 -3.535 0.000) 4.377 11.515 ( -2.286 -5.324 0.000) 5.794 11.843 ( 8.284 -27.141 0.000) 28.377 12.819 ( -0.046 0.827 0.000) 0.828 12.879 ( 3.286 -4.544 0.000) 5.608 13.503 ( -4.810 4.583 0.000) 6.644 13.536 ( -4.677 4.649 0.000) 6.595 13.630 ( -5.837 2.219 0.000) 6.244 13.647 ( -3.124 0.402 0.000) 3.149 13.936 ( -5.354 -0.637 0.000) 5.391 14.158 ( -5.449 -2.975 0.000) 6.208 14.963 ( 5.413 1.209 0.000) 5.546 15.043 ( 6.055 5.500 0.000) 8.181 15.094 ( 6.825 4.726 0.000) 8.302 15.208 ( -7.561 15.300 0.000) 17.066 15.337 ( -0.766 0.780 0.000) 1.093 15.351 ( -1.090 2.072 0.000) 2.341 15.464 ( 2.359 2.180 0.000) 3.212 15.587 ( -2.157 -1.761 0.000) 2.785 16.331 ( -5.292 -7.949 0.000) 9.550 16.519 ( -5.395 -8.512 0.000) 10.077 16.564 ( -5.812 -6.320 0.000) 8.586 16.780 ( -4.876 -4.552 0.000) 6.671 17.374 ( 1.085 0.804 0.000) 1.351 17.489 ( 1.006 -0.409 0.000) 1.086 17.592 ( -13.157 -0.451 0.000) 13.165 17.694 ( -3.682 -2.627 0.000) 4.523 18.740 ( 3.268 0.594 0.000) 3.321 18.784 ( -1.569 0.944 0.000) 1.831 18.893 ( -0.844 0.749 0.000) 1.128 18.896 ( -1.319 -1.472 0.000) 1.976 19.118 ( 2.293 -1.013 0.000) 2.506 19.220 ( 4.620 -3.136 0.000) 5.584 19.233 ( 17.311 -11.350 0.000) 20.700 19.413 ( 16.232 -20.081 0.000) 25.821 28.227 ( 1.604 0.303 0.000) 1.632 28.345 ( 1.779 2.112 0.000) 2.761 28.372 ( 0.511 6.027 0.000) 6.049 28.609 ( 0.620 1.406 0.000) 1.536 28.657 ( -0.400 3.502 0.000) 3.525 28.719 ( 0.260 1.800 0.000) 1.819 28.793 ( -0.053 3.828 0.000) 3.828 29.051 ( -7.367 2.955 0.000) 7.938 29.107 ( -1.217 5.059 0.000) 5.203 29.360 ( 0.088 1.101 0.000) 1.105 29.450 ( -47.773 42.919 0.000) 64.221 29.797 ( -0.243 -2.676 0.000) 2.687 29.835 ( 1.125 -1.448 0.000) 1.834 29.920 ( -10.970 8.906 0.000) 14.130 29.942 ( 0.056 0.799 0.000) 0.801 29.963 ( -4.225 2.975 0.000) 5.167 30.036 ( -0.114 -1.652 0.000) 1.656 30.047 ( -1.124 3.880 0.000) 4.039 30.227 ( -7.492 9.091 0.000) 11.780 30.474 ( -3.631 0.969 0.000) 3.758 30.775 ( -0.482 0.059 0.000) 0.485 31.003 ( 1.120 9.003 0.000) 9.072 31.108 ( 2.342 9.275 0.000) 9.566 31.546 ( -18.290 -1.572 0.000) 18.358 31.674 ( -6.147 1.421 0.000) 6.309 31.739 ( -19.223 -0.977 0.000) 19.248 32.457 ( -17.749 -1.534 0.000) 17.816 32.502 ( -12.861 -0.890 0.000) 12.892 33.605 ( 45.970 -9.204 0.000) 46.882 34.192 ( 16.508 -6.698 0.000) 17.815 34.812 ( 59.984 -63.879 0.000) 87.627 35.377 ( 6.405 -21.051 0.000) 22.004 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 28.910 7.542 0.000) 29.877 2.017 ( 22.270 37.302 0.000) 43.444 2.272 ( 16.192 28.581 0.000) 32.849 2.374 ( 13.508 27.334 0.000) 30.490 2.650 ( 10.075 3.592 0.000) 10.697 2.745 ( 6.991 35.034 0.000) 35.725 2.789 ( 9.693 0.589 0.000) 9.711 2.899 ( 10.089 -1.795 0.000) 10.247 3.113 ( 17.242 16.326 0.000) 23.745 3.166 ( 7.635 10.434 0.000) 12.929 3.328 ( 0.515 6.579 0.000) 6.599 3.419 ( 2.967 6.932 0.000) 7.540 3.482 ( 40.578 18.609 0.000) 44.642 3.620 ( 22.324 13.381 0.000) 26.027 3.902 ( 0.523 1.754 0.000) 1.830 3.902 ( 14.182 1.859 0.000) 14.303 4.066 ( 12.318 6.989 0.000) 14.163 4.091 ( 16.126 0.596 0.000) 16.137 4.302 ( -16.668 10.474 0.000) 19.686 4.303 ( 1.622 8.477 0.000) 8.631 4.366 ( 4.098 7.027 0.000) 8.134 4.451 ( 2.800 -2.535 0.000) 3.777 4.657 ( -16.694 5.604 0.000) 17.609 4.803 ( -14.014 14.615 0.000) 20.248 4.869 ( -10.597 7.937 0.000) 13.240 4.878 ( 3.271 -1.433 0.000) 3.572 4.942 ( -6.235 -3.296 0.000) 7.053 4.988 ( 5.987 3.907 0.000) 7.149 5.023 ( -5.468 3.497 0.000) 6.491 5.118 ( 0.078 -5.401 0.000) 5.401 5.170 ( -19.459 22.159 0.000) 29.490 5.355 ( -3.738 13.536 0.000) 14.042 5.448 ( 12.675 -1.463 0.000) 12.759 5.518 ( 11.887 6.375 0.000) 13.489 5.602 ( -9.961 8.705 0.000) 13.229 5.705 ( -2.670 15.301 0.000) 15.532 5.835 ( 6.268 -5.561 0.000) 8.379 6.082 ( 1.138 8.097 0.000) 8.177 6.188 ( 1.408 -3.286 0.000) 3.575 6.293 ( -0.557 -2.376 0.000) 2.440 6.324 ( 29.416 -0.812 0.000) 29.427 6.384 ( 2.481 -0.664 0.000) 2.569 6.456 ( 15.403 6.034 0.000) 16.543 6.476 ( -4.683 -0.297 0.000) 4.692 7.149 ( 13.693 4.343 0.000) 14.365 7.185 ( 12.833 12.961 0.000) 18.239 7.206 ( 4.896 0.476 0.000) 4.919 7.259 ( 11.898 7.842 0.000) 14.250 7.282 ( -1.135 0.490 0.000) 1.236 7.282 ( 11.174 4.142 0.000) 11.917 7.634 ( 11.901 -1.071 0.000) 11.949 7.703 ( 11.745 -0.685 0.000) 11.765 7.897 ( 3.839 -1.010 0.000) 3.970 8.164 ( -5.549 0.231 0.000) 5.553 8.215 ( 12.198 -6.268 0.000) 13.714 8.649 ( 6.053 -11.497 0.000) 12.993 8.791 ( 10.129 -10.772 0.000) 14.787 8.800 ( -9.284 -6.234 0.000) 11.182 8.914 ( 2.411 -12.267 0.000) 12.502 9.058 ( 7.355 -13.339 0.000) 15.233 9.497 ( -2.085 2.117 0.000) 2.971 9.680 ( -0.020 1.475 0.000) 1.475 9.910 ( 3.458 -1.895 0.000) 3.943 10.003 ( 0.872 0.026 0.000) 0.873 10.090 ( 0.401 2.360 0.000) 2.393 10.094 ( -0.270 -1.165 0.000) 1.196 10.199 ( -0.631 -6.507 0.000) 6.538 10.236 ( 0.318 -5.329 0.000) 5.339 10.246 ( 4.259 -6.945 0.000) 8.147 10.286 ( 1.094 -8.055 0.000) 8.129 10.347 ( 3.709 -15.516 0.000) 15.953 10.513 ( 3.357 -7.214 0.000) 7.957 10.537 ( -0.786 -4.064 0.000) 4.139 10.596 ( 1.263 -3.737 0.000) 3.945 10.704 ( 3.719 -3.327 0.000) 4.989 10.991 ( 1.749 -3.966 0.000) 4.335 11.027 ( 1.110 -2.259 0.000) 2.517 11.078 ( -2.472 -2.347 0.000) 3.409 11.447 ( -4.666 -4.426 0.000) 6.431 11.674 ( -21.698 -8.444 0.000) 23.283 12.828 ( 1.684 1.377 0.000) 2.175 12.953 ( 5.019 -3.860 0.000) 6.332 13.361 ( -9.085 4.845 0.000) 10.296 13.423 ( -5.795 5.080 0.000) 7.707 13.485 ( -7.742 2.957 0.000) 8.287 13.591 ( -2.235 -1.434 0.000) 2.656 13.797 ( -8.220 -0.385 0.000) 8.229 14.010 ( -8.766 -2.269 0.000) 9.055 15.106 ( 7.916 -2.260 0.000) 8.233 15.204 ( 5.663 9.792 0.000) 11.312 15.212 ( 10.070 2.574 0.000) 10.394 15.288 ( 11.898 2.886 0.000) 12.243 15.321 ( -0.436 0.689 0.000) 0.816 15.348 ( 1.323 3.517 0.000) 3.758 15.501 ( 1.241 1.807 0.000) 2.193 15.538 ( -2.206 -0.902 0.000) 2.383 16.181 ( -9.311 -6.136 0.000) 11.151 16.363 ( -9.842 -6.368 0.000) 11.722 16.406 ( -9.931 -4.160 0.000) 10.768 16.606 ( -11.718 -2.270 0.000) 11.935 17.348 ( -8.348 0.827 0.000) 8.389 17.402 ( 1.660 0.687 0.000) 1.796 17.513 ( 0.974 -0.580 0.000) 1.134 17.633 ( -2.564 -3.348 0.000) 4.217 18.744 ( -2.053 2.232 0.000) 3.033 18.794 ( 1.236 1.821 0.000) 2.201 18.867 ( -1.035 1.869 0.000) 2.137 18.903 ( 1.708 -0.261 0.000) 1.728 19.199 ( 5.456 -2.863 0.000) 6.161 19.337 ( 6.303 -4.431 0.000) 7.704 19.451 ( 5.861 -7.914 0.000) 9.848 19.598 ( 2.584 -17.495 0.000) 17.685 28.270 ( 2.475 -0.043 0.000) 2.476 28.387 ( 0.963 3.849 0.000) 3.968 28.391 ( 2.552 1.608 0.000) 3.017 28.606 ( -14.017 18.947 0.000) 23.568 28.628 ( 1.311 0.929 0.000) 1.606 28.656 ( 0.491 3.668 0.000) 3.701 28.755 ( -2.110 5.244 0.000) 5.652 28.794 ( -0.794 5.182 0.000) 5.243 29.086 ( -0.671 1.994 0.000) 2.103 29.132 ( -2.107 4.366 0.000) 4.848 29.351 ( -0.741 -1.453 0.000) 1.631 29.799 ( 0.260 -0.941 0.000) 0.976 29.829 ( -5.089 -0.603 0.000) 5.124 29.867 ( 2.069 -1.974 0.000) 2.860 29.902 ( -2.738 1.690 0.000) 3.218 29.956 ( 1.686 1.074 0.000) 1.999 30.037 ( 0.331 1.634 0.000) 1.667 30.049 ( 0.269 2.278 0.000) 2.294 30.125 ( -4.506 3.725 0.000) 5.846 30.379 ( -6.964 -0.213 0.000) 6.967 30.779 ( 1.172 0.278 0.000) 1.204 31.031 ( 1.394 9.201 0.000) 9.306 31.044 ( -16.554 -1.646 0.000) 16.636 31.164 ( 2.824 9.510 0.000) 9.921 31.555 ( -4.647 3.644 0.000) 5.905 31.659 ( -2.266 4.687 0.000) 5.206 32.030 ( -22.735 -1.694 0.000) 22.798 32.181 ( -18.061 -0.882 0.000) 18.083 34.437 ( 35.844 -10.944 0.000) 37.477 34.583 ( 20.883 -7.473 0.000) 22.180 35.446 ( 14.070 -36.816 0.000) 39.413 35.521 ( 6.776 -18.227 0.000) 19.446 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 25.800 5.464 0.000) 26.372 2.363 ( 10.352 27.669 0.000) 29.542 2.489 ( 3.857 29.632 0.000) 29.882 2.571 ( 1.374 12.593 0.000) 12.667 2.774 ( -1.262 8.676 0.000) 8.768 2.807 ( -0.596 26.742 0.000) 26.749 2.970 ( 12.044 6.721 0.000) 13.793 2.995 ( 12.460 -8.177 0.000) 14.904 3.256 ( 7.259 13.903 0.000) 15.684 3.362 ( 4.376 14.727 0.000) 15.363 3.388 ( 4.859 9.089 0.000) 10.306 3.561 ( 8.129 14.921 0.000) 16.992 3.854 ( 3.352 5.441 0.000) 6.391 3.857 ( -5.926 9.320 0.000) 11.044 4.002 ( 0.995 -8.006 0.000) 8.067 4.110 ( 6.041 8.595 0.000) 10.506 4.116 ( 7.746 11.171 0.000) 13.594 4.187 ( -10.296 7.430 0.000) 12.697 4.355 ( 10.033 4.144 0.000) 10.855 4.391 ( 1.418 5.896 0.000) 6.064 4.413 ( 2.983 -0.273 0.000) 2.996 4.447 ( -18.623 14.449 0.000) 23.571 4.507 ( 1.299 -2.299 0.000) 2.640 4.609 ( 8.411 3.405 0.000) 9.074 4.692 ( -3.797 11.369 0.000) 11.986 4.756 ( -6.107 14.722 0.000) 15.939 4.778 ( -7.758 8.407 0.000) 11.439 4.891 ( -0.784 6.084 0.000) 6.134 4.989 ( 3.765 15.794 0.000) 16.237 5.114 ( -2.796 3.744 0.000) 4.673 5.203 ( 1.941 -2.703 0.000) 3.328 5.366 ( -9.165 4.886 0.000) 10.386 5.403 ( 7.978 6.465 0.000) 10.269 5.693 ( 4.642 0.193 0.000) 4.646 5.729 ( 11.269 15.140 0.000) 18.874 5.866 ( 0.738 0.017 0.000) 0.738 5.910 ( 19.103 6.188 0.000) 20.081 6.034 ( -4.003 3.248 0.000) 5.154 6.109 ( -4.267 -1.182 0.000) 4.427 6.223 ( -0.365 2.059 0.000) 2.092 6.556 ( 6.152 -0.188 0.000) 6.155 6.587 ( 10.074 1.743 0.000) 10.223 6.646 ( 1.083 3.846 0.000) 3.996 6.765 ( 6.166 4.081 0.000) 7.394 7.186 ( -2.330 -1.967 0.000) 3.049 7.320 ( 3.681 -3.052 0.000) 4.782 7.379 ( 9.926 1.276 0.000) 10.008 7.426 ( 8.224 8.423 0.000) 11.772 7.441 ( 5.562 4.465 0.000) 7.132 7.457 ( 5.842 2.544 0.000) 6.372 7.833 ( 2.483 -0.518 0.000) 2.536 7.949 ( 8.690 -2.713 0.000) 9.103 8.136 ( 10.393 2.275 0.000) 10.639 8.137 ( 19.654 -1.042 0.000) 19.681 8.593 ( 21.928 -6.837 0.000) 22.969 8.779 ( 7.857 -8.700 0.000) 11.723 8.781 ( 8.541 -9.413 0.000) 12.711 8.949 ( 0.251 -11.572 0.000) 11.575 8.996 ( 9.084 -12.011 0.000) 15.059 9.174 ( 3.243 -12.198 0.000) 12.622 9.413 ( -4.578 2.794 0.000) 5.363 9.617 ( -7.447 1.373 0.000) 7.572 9.923 ( -0.134 0.519 0.000) 0.537 9.997 ( -1.447 -0.429 0.000) 1.509 10.067 ( -4.938 -3.295 0.000) 5.936 10.094 ( 0.105 -0.997 0.000) 1.002 10.187 ( -0.879 -4.112 0.000) 4.205 10.238 ( -0.147 -6.570 0.000) 6.572 10.279 ( -0.770 -10.059 0.000) 10.089 10.356 ( 8.186 -2.465 0.000) 8.549 10.371 ( -1.568 -14.173 0.000) 14.259 10.513 ( 0.612 -3.899 0.000) 3.947 10.577 ( 2.745 -3.987 0.000) 4.841 10.620 ( 1.203 -3.860 0.000) 4.043 10.765 ( 3.049 -3.944 0.000) 4.985 10.832 ( -21.092 -2.642 0.000) 21.257 10.936 ( -9.737 -3.026 0.000) 10.196 11.074 ( 3.966 -3.529 0.000) 5.309 11.184 ( -20.270 -1.491 0.000) 20.325 11.331 ( -7.615 -3.689 0.000) 8.461 12.906 ( 5.570 2.300 0.000) 6.026 13.092 ( 8.441 -1.573 0.000) 8.586 13.175 ( -8.669 5.310 0.000) 10.166 13.314 ( -4.893 4.601 0.000) 6.717 13.356 ( -3.855 3.817 0.000) 5.425 13.578 ( 1.473 -0.665 0.000) 1.616 13.610 ( -10.340 -0.088 0.000) 10.340 13.825 ( -9.272 -1.469 0.000) 9.388 15.223 ( 3.056 -3.698 0.000) 4.798 15.287 ( -1.182 -0.719 0.000) 1.383 15.362 ( 7.045 -0.078 0.000) 7.045 15.403 ( 3.634 -3.248 0.000) 4.874 15.426 ( 6.744 3.410 0.000) 7.557 15.533 ( 9.878 2.317 0.000) 10.146 15.555 ( 6.414 5.348 0.000) 8.351 15.580 ( 10.682 2.657 0.000) 11.008 15.979 ( -9.727 -3.085 0.000) 10.204 16.141 ( -11.444 -3.368 0.000) 11.929 16.170 ( -13.184 -1.601 0.000) 13.280 16.333 ( -15.001 -1.498 0.000) 15.076 17.301 ( 3.061 0.630 0.000) 3.125 17.444 ( 2.380 0.172 0.000) 2.386 17.508 ( -1.793 -0.653 0.000) 1.908 17.582 ( -2.760 -2.479 0.000) 3.710 18.716 ( -0.416 2.585 0.000) 2.619 18.783 ( -2.028 2.228 0.000) 3.012 18.874 ( 1.747 2.029 0.000) 2.678 18.933 ( 0.618 0.741 0.000) 0.965 19.318 ( 6.003 -4.572 0.000) 7.546 19.451 ( 4.816 -4.837 0.000) 6.825 19.495 ( -1.015 -7.572 0.000) 7.640 19.586 ( -2.456 -9.362 0.000) 9.678 28.318 ( 2.187 -0.073 0.000) 2.188 28.391 ( -1.451 3.896 0.000) 4.157 28.436 ( 1.719 1.532 0.000) 2.303 28.453 ( -1.610 6.680 0.000) 6.872 28.658 ( 1.563 0.975 0.000) 1.842 28.685 ( 2.457 3.019 0.000) 3.892 28.728 ( -1.590 1.658 0.000) 2.297 28.779 ( -1.218 3.614 0.000) 3.814 29.080 ( -0.123 -0.561 0.000) 0.574 29.102 ( -1.282 0.434 0.000) 1.354 29.357 ( 2.202 -3.921 0.000) 4.497 29.663 ( -10.554 -4.322 0.000) 11.404 29.802 ( 0.158 0.697 0.000) 0.715 29.850 ( -2.472 1.560 0.000) 2.923 29.905 ( 1.734 -1.428 0.000) 2.246 30.021 ( 4.391 1.550 0.000) 4.656 30.033 ( -4.269 2.464 0.000) 4.929 30.052 ( 1.179 3.211 0.000) 3.420 30.061 ( 0.284 2.877 0.000) 2.891 30.228 ( -6.455 -0.010 0.000) 6.455 30.826 ( 4.017 1.901 0.000) 4.444 30.957 ( 5.077 0.201 0.000) 5.081 31.039 ( -1.494 8.556 0.000) 8.685 31.204 ( 0.501 8.898 0.000) 8.912 31.467 ( -3.925 5.719 0.000) 6.936 31.613 ( -17.150 -0.998 0.000) 17.179 31.617 ( -1.535 5.848 0.000) 6.046 31.832 ( -15.190 0.609 0.000) 15.203 34.977 ( 17.120 -9.344 0.000) 19.504 35.012 ( 20.616 -11.490 0.000) 23.601 35.578 ( 1.382 -22.699 0.000) 22.741 35.611 ( 1.636 -16.188 0.000) 16.270 ======================= Grid point 13 (10/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -17.552 5.289 0.000) 18.332 2.316 ( 17.552 5.289 0.000) 18.332 2.498 ( -0.583 24.811 0.000) 24.818 2.498 ( 0.583 24.811 0.000) 24.818 2.783 ( -1.108 20.389 0.000) 20.419 2.783 ( 1.108 20.389 0.000) 20.419 3.206 ( -2.300 -9.675 0.000) 9.945 3.206 ( 2.300 -9.675 0.000) 9.945 3.380 ( -11.742 21.968 0.000) 24.910 3.380 ( 11.742 21.968 0.000) 24.910 3.442 ( -1.639 14.578 0.000) 14.670 3.442 ( 1.639 14.578 0.000) 14.670 3.964 ( -3.612 17.539 0.000) 17.907 3.964 ( 3.612 17.539 0.000) 17.907 4.033 ( -7.752 3.476 0.000) 8.496 4.033 ( 7.752 3.476 0.000) 8.496 4.090 ( -2.411 -2.483 0.000) 3.461 4.090 ( 2.411 -2.483 0.000) 3.461 4.292 ( -0.009 8.441 0.000) 8.441 4.292 ( 0.009 8.441 0.000) 8.441 4.398 ( -1.953 -1.621 0.000) 2.539 4.398 ( 1.953 -1.621 0.000) 2.539 4.589 ( -4.875 7.915 0.000) 9.296 4.589 ( 4.875 7.915 0.000) 9.296 4.704 ( -2.021 9.686 0.000) 9.895 4.704 ( 2.021 9.686 0.000) 9.895 4.874 ( -5.174 8.485 0.000) 9.938 4.874 ( 5.174 8.485 0.000) 9.938 5.040 ( -0.883 10.061 0.000) 10.100 5.040 ( 0.883 10.061 0.000) 10.100 5.241 ( -3.286 2.338 0.000) 4.033 5.241 ( 3.286 2.338 0.000) 4.033 5.589 ( -10.058 0.303 0.000) 10.062 5.589 ( 10.058 0.303 0.000) 10.062 5.892 ( -1.380 7.125 0.000) 7.258 5.892 ( 1.380 7.125 0.000) 7.258 6.031 ( -0.740 1.772 0.000) 1.920 6.031 ( 0.740 1.772 0.000) 1.920 6.252 ( -5.745 5.022 0.000) 7.630 6.252 ( 5.745 5.022 0.000) 7.630 6.561 ( -2.177 3.929 0.000) 4.492 6.561 ( 2.177 3.929 0.000) 4.492 6.736 ( -5.251 3.711 0.000) 6.429 6.736 ( 5.251 3.711 0.000) 6.429 7.253 ( -7.178 -4.021 0.000) 8.228 7.253 ( 7.178 -4.021 0.000) 8.228 7.485 ( -1.286 2.423 0.000) 2.743 7.485 ( 1.286 2.423 0.000) 2.743 7.523 ( -0.927 4.796 0.000) 4.885 7.523 ( 0.927 4.796 0.000) 4.885 7.906 ( -4.890 -0.954 0.000) 4.982 7.906 ( 4.890 -0.954 0.000) 4.982 8.411 ( -1.420 -2.572 0.000) 2.937 8.411 ( 1.420 -2.572 0.000) 2.937 8.893 ( -4.737 -12.354 0.000) 13.231 8.893 ( 4.737 -12.354 0.000) 13.231 8.913 ( -6.150 -5.110 0.000) 7.996 8.913 ( 6.150 -5.110 0.000) 7.996 9.144 ( -6.101 -12.277 0.000) 13.709 9.144 ( 6.101 -12.277 0.000) 13.709 9.451 ( -8.051 -0.067 0.000) 8.052 9.451 ( 8.051 -0.067 0.000) 8.052 9.961 ( -1.193 -0.670 0.000) 1.368 9.961 ( 1.193 -0.670 0.000) 1.368 10.028 ( -9.065 -2.771 0.000) 9.479 10.028 ( 9.065 -2.771 0.000) 9.479 10.189 ( -3.305 2.124 0.000) 3.929 10.189 ( 3.305 2.124 0.000) 3.929 10.276 ( -1.698 -10.033 0.000) 10.175 10.276 ( 1.698 -10.033 0.000) 10.175 10.485 ( -5.378 -7.996 0.000) 9.637 10.485 ( 5.378 -7.996 0.000) 9.637 10.623 ( -0.408 -4.657 0.000) 4.675 10.623 ( 0.408 -4.657 0.000) 4.675 10.708 ( -15.360 -2.374 0.000) 15.542 10.708 ( 15.360 -2.374 0.000) 15.542 10.869 ( -9.084 -0.966 0.000) 9.135 10.869 ( 9.084 -0.966 0.000) 9.135 11.184 ( -6.716 -4.514 0.000) 8.092 11.184 ( 6.716 -4.514 0.000) 8.092 13.026 ( -6.372 4.279 0.000) 7.675 13.026 ( 6.372 4.279 0.000) 7.675 13.230 ( -4.114 2.541 0.000) 4.836 13.230 ( 4.114 2.541 0.000) 4.836 13.402 ( -8.828 1.249 0.000) 8.916 13.402 ( 8.828 1.249 0.000) 8.916 13.660 ( -6.565 -0.714 0.000) 6.603 13.660 ( 6.565 -0.714 0.000) 6.603 15.260 ( -1.403 -1.613 0.000) 2.138 15.260 ( 1.403 -1.613 0.000) 2.138 15.411 ( -0.601 -4.131 0.000) 4.175 15.411 ( 0.601 -4.131 0.000) 4.175 15.615 ( -7.921 1.785 0.000) 8.120 15.615 ( 7.921 1.785 0.000) 8.120 15.711 ( -2.697 3.466 0.000) 4.392 15.711 ( 2.697 3.466 0.000) 4.392 15.930 ( -7.094 -0.313 0.000) 7.101 15.930 ( 7.094 -0.313 0.000) 7.101 16.052 ( -9.301 -1.208 0.000) 9.380 16.052 ( 9.301 -1.208 0.000) 9.380 17.409 ( -5.874 -0.003 0.000) 5.874 17.409 ( 5.874 -0.003 0.000) 5.874 17.520 ( -3.204 -1.206 0.000) 3.424 17.520 ( 3.204 -1.206 0.000) 3.424 18.735 ( -2.135 2.449 0.000) 3.249 18.735 ( 2.135 2.449 0.000) 3.249 18.918 ( -1.969 1.580 0.000) 2.525 18.918 ( 1.969 1.580 0.000) 2.525 19.430 ( -4.893 -6.612 0.000) 8.226 19.430 ( 4.893 -6.612 0.000) 8.226 19.529 ( -3.134 -5.471 0.000) 6.305 19.529 ( 3.134 -5.471 0.000) 6.305 28.356 ( -1.664 1.461 0.000) 2.214 28.356 ( 1.664 1.461 0.000) 2.214 28.453 ( -0.036 2.160 0.000) 2.161 28.453 ( 0.036 2.160 0.000) 2.161 28.692 ( -1.819 1.168 0.000) 2.161 28.692 ( 1.819 1.168 0.000) 2.161 28.740 ( -2.568 2.819 0.000) 3.814 28.740 ( 2.568 2.819 0.000) 3.814 29.082 ( -0.548 -1.143 0.000) 1.267 29.082 ( 0.548 -1.143 0.000) 1.267 29.462 ( -8.259 -4.946 0.000) 9.627 29.462 ( 8.259 -4.946 0.000) 9.627 29.813 ( -1.082 1.202 0.000) 1.617 29.813 ( 1.082 1.202 0.000) 1.617 29.952 ( -3.243 0.982 0.000) 3.388 29.952 ( 3.243 0.982 0.000) 3.388 30.064 ( -0.358 2.809 0.000) 2.832 30.064 ( 0.358 2.809 0.000) 2.832 30.122 ( -4.796 1.097 0.000) 4.920 30.122 ( 4.796 1.097 0.000) 4.920 30.947 ( -6.921 5.049 0.000) 8.567 30.947 ( 6.921 5.049 0.000) 8.567 31.124 ( -8.848 3.075 0.000) 9.368 31.124 ( 8.848 3.075 0.000) 9.368 31.424 ( -1.300 4.395 0.000) 4.583 31.424 ( 1.300 4.395 0.000) 4.583 31.632 ( -4.348 4.306 0.000) 6.119 31.632 ( 4.348 4.306 0.000) 6.119 35.203 ( -2.786 -11.366 0.000) 11.702 35.203 ( 2.786 -11.366 0.000) 11.702 35.593 ( -1.939 -16.608 0.000) 16.721 35.593 ( 1.939 -16.608 0.000) 16.721 ======================= Grid point 18 (11/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 21.119 0.000) 21.119 1.809 ( 0.000 39.318 0.000) 39.318 2.033 ( 0.000 -10.542 0.000) 10.542 2.203 ( 0.000 22.487 0.000) 22.487 2.644 ( 0.000 11.049 0.000) 11.049 2.676 ( 0.000 25.162 0.000) 25.162 2.784 ( 0.000 23.878 0.000) 23.878 2.883 ( 0.000 11.447 0.000) 11.447 3.013 ( 0.000 26.005 0.000) 26.005 3.118 ( 0.000 14.756 0.000) 14.756 3.523 ( 0.000 31.831 0.000) 31.831 3.570 ( 0.000 3.684 0.000) 3.684 3.658 ( 0.000 4.471 0.000) 4.471 3.669 ( 0.000 31.599 0.000) 31.599 3.767 ( 0.000 16.276 0.000) 16.276 3.770 ( 0.000 9.407 0.000) 9.407 4.110 ( 0.000 5.221 0.000) 5.221 4.220 ( 0.000 1.377 0.000) 1.377 4.233 ( 0.000 15.690 0.000) 15.690 4.297 ( 0.000 9.290 0.000) 9.290 4.444 ( 0.000 7.195 0.000) 7.195 4.600 ( 0.000 5.011 0.000) 5.011 4.677 ( 0.000 -3.214 0.000) 3.214 4.685 ( 0.000 -0.745 0.000) 0.745 4.834 ( 0.000 0.806 0.000) 0.806 4.982 ( 0.000 0.608 0.000) 0.608 5.020 ( 0.000 8.561 0.000) 8.561 5.052 ( 0.000 -0.412 0.000) 0.412 5.095 ( 0.000 5.113 0.000) 5.113 5.151 ( 0.000 -7.287 0.000) 7.287 5.341 ( 0.000 -9.071 0.000) 9.071 5.396 ( 0.000 7.285 0.000) 7.285 5.454 ( 0.000 0.647 0.000) 0.647 5.607 ( 0.000 -4.978 0.000) 4.978 6.030 ( 0.000 5.310 0.000) 5.310 6.051 ( 0.000 14.085 0.000) 14.085 6.226 ( 0.000 11.009 0.000) 11.009 6.309 ( 0.000 8.081 0.000) 8.081 6.345 ( 0.000 7.583 0.000) 7.583 6.407 ( 0.000 2.803 0.000) 2.803 6.501 ( 0.000 -0.542 0.000) 0.542 6.572 ( 0.000 1.548 0.000) 1.548 6.610 ( 0.000 3.575 0.000) 3.575 6.865 ( 0.000 15.548 0.000) 15.548 6.917 ( 0.000 22.499 0.000) 22.499 7.011 ( 0.000 28.844 0.000) 28.844 7.164 ( 0.000 -5.142 0.000) 5.142 7.272 ( 0.000 -1.497 0.000) 1.497 7.274 ( 0.000 43.508 0.000) 43.508 7.362 ( 0.000 10.849 0.000) 10.849 7.408 ( 0.000 3.525 0.000) 3.525 7.583 ( 0.000 -7.070 0.000) 7.070 7.621 ( 0.000 -3.928 0.000) 3.928 7.777 ( 0.000 3.189 0.000) 3.189 8.220 ( 0.000 -16.322 0.000) 16.322 8.233 ( 0.000 -13.799 0.000) 13.799 8.380 ( 0.000 -0.897 0.000) 0.897 8.440 ( 0.000 -17.708 0.000) 17.708 8.653 ( 0.000 -23.371 0.000) 23.371 8.865 ( 0.000 -18.687 0.000) 18.687 9.386 ( 0.000 -1.696 0.000) 1.696 9.408 ( 0.000 -1.929 0.000) 1.929 9.693 ( 0.000 1.636 0.000) 1.636 9.711 ( 0.000 -14.902 0.000) 14.902 9.825 ( 0.000 -6.636 0.000) 6.636 9.830 ( 0.000 -22.156 0.000) 22.156 9.996 ( 0.000 1.486 0.000) 1.486 9.999 ( 0.000 -22.663 0.000) 22.663 10.019 ( 0.000 -6.857 0.000) 6.857 10.101 ( 0.000 -4.572 0.000) 4.572 10.333 ( 0.000 0.734 0.000) 0.734 10.339 ( 0.000 -7.682 0.000) 7.682 10.349 ( 0.000 -6.596 0.000) 6.596 10.381 ( 0.000 14.089 0.000) 14.089 10.708 ( 0.000 8.308 0.000) 8.308 10.717 ( 0.000 -1.135 0.000) 1.135 10.871 ( 0.000 -38.953 0.000) 38.953 10.951 ( 0.000 -2.885 0.000) 2.885 11.062 ( 0.000 -5.863 0.000) 5.863 11.374 ( 0.000 -9.900 0.000) 9.900 12.841 ( 0.000 0.691 0.000) 0.691 12.847 ( 0.000 0.559 0.000) 0.559 13.689 ( 0.000 7.269 0.000) 7.269 13.690 ( 0.000 5.705 0.000) 5.705 13.739 ( 0.000 2.433 0.000) 2.433 13.743 ( 0.000 1.818 0.000) 1.818 13.966 ( 0.000 -1.951 0.000) 1.951 14.120 ( 0.000 -5.296 0.000) 5.296 14.990 ( 0.000 5.448 0.000) 5.448 15.183 ( 0.000 12.119 0.000) 12.119 15.187 ( 0.000 9.319 0.000) 9.319 15.319 ( 0.000 -2.638 0.000) 2.638 15.382 ( 0.000 2.802 0.000) 2.802 15.537 ( 0.000 7.854 0.000) 7.854 15.558 ( 0.000 -2.643 0.000) 2.643 15.631 ( 0.000 11.935 0.000) 11.935 16.138 ( 0.000 -14.057 0.000) 14.057 16.301 ( 0.000 -15.749 0.000) 15.749 16.414 ( 0.000 -12.332 0.000) 12.332 16.596 ( 0.000 -11.781 0.000) 11.781 17.383 ( 0.000 1.079 0.000) 1.079 17.465 ( 0.000 -1.023 0.000) 1.023 17.711 ( 0.000 -1.556 0.000) 1.556 17.712 ( 0.000 -2.777 0.000) 2.777 18.719 ( 0.000 0.328 0.000) 0.328 18.792 ( 0.000 -1.667 0.000) 1.667 18.798 ( 0.000 0.051 0.000) 0.051 18.879 ( 0.000 -1.386 0.000) 1.386 19.001 ( 0.000 -0.061 0.000) 0.061 19.025 ( 0.000 -3.798 0.000) 3.798 19.109 ( 0.000 0.645 0.000) 0.645 19.139 ( 0.000 -0.910 0.000) 0.910 28.263 ( 0.000 4.208 0.000) 4.208 28.384 ( 0.000 2.550 0.000) 2.550 28.543 ( 0.000 8.484 0.000) 8.484 28.648 ( 0.000 2.350 0.000) 2.350 28.712 ( 0.000 1.286 0.000) 1.286 28.750 ( 0.000 1.603 0.000) 1.603 28.896 ( 0.000 4.949 0.000) 4.949 29.070 ( 0.000 -1.214 0.000) 1.214 29.286 ( 0.000 7.818 0.000) 7.818 29.409 ( 0.000 2.764 0.000) 2.764 29.728 ( 0.000 -3.454 0.000) 3.454 29.783 ( 0.000 -2.541 0.000) 2.541 29.835 ( 0.000 3.275 0.000) 3.275 29.954 ( 0.000 -0.256 0.000) 0.256 29.956 ( 0.000 -3.378 0.000) 3.378 29.982 ( 0.000 -0.341 0.000) 0.341 30.171 ( 0.000 7.588 0.000) 7.588 30.327 ( 0.000 6.724 0.000) 6.724 30.468 ( 0.000 -0.477 0.000) 0.477 30.762 ( 0.000 -0.864 0.000) 0.864 31.238 ( 0.000 13.050 0.000) 13.050 31.326 ( 0.000 12.399 0.000) 12.399 31.581 ( 0.000 -2.840 0.000) 2.840 31.650 ( 0.000 -0.373 0.000) 0.373 31.850 ( 0.000 -11.408 0.000) 11.408 32.051 ( 0.000 -18.491 0.000) 18.491 32.611 ( 0.000 -1.136 0.000) 1.136 32.633 ( 0.000 -1.954 0.000) 1.954 32.678 ( 0.000 -0.735 0.000) 0.735 32.759 ( 0.000 -2.316 0.000) 2.316 33.841 ( 0.000 -6.962 0.000) 6.962 34.708 ( 0.000 -30.786 0.000) 30.786 ======================= Grid point 19 (12/40) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 17.342 17.887 0.000) 24.914 2.109 ( 9.302 -8.612 0.000) 12.676 2.220 ( 27.947 27.905 0.000) 39.493 2.502 ( 24.436 15.590 0.000) 28.985 2.702 ( 5.447 12.223 0.000) 13.382 2.763 ( 6.016 19.022 0.000) 19.950 2.942 ( 7.794 7.441 0.000) 10.776 3.020 ( 15.644 22.855 0.000) 27.696 3.183 ( 15.501 21.799 0.000) 26.748 3.268 ( 17.926 17.429 0.000) 25.003 3.527 ( -0.451 28.194 0.000) 28.198 3.554 ( -2.806 8.553 0.000) 9.001 3.652 ( -4.162 9.387 0.000) 10.268 3.689 ( 5.207 3.347 0.000) 6.190 3.794 ( 10.803 17.410 0.000) 20.489 3.949 ( 12.904 16.489 0.000) 20.938 4.096 ( -3.608 10.517 0.000) 11.118 4.114 ( 1.530 8.279 0.000) 8.419 4.376 ( 8.844 18.113 0.000) 20.157 4.443 ( -0.384 5.904 0.000) 5.916 4.491 ( 8.232 7.802 0.000) 11.342 4.632 ( 1.346 3.067 0.000) 3.349 4.722 ( 6.327 -8.136 0.000) 10.306 4.759 ( 6.701 2.968 0.000) 7.329 4.833 ( 1.595 -0.488 0.000) 1.668 4.949 ( -3.168 3.006 0.000) 4.367 5.012 ( 0.436 3.575 0.000) 3.601 5.061 ( -7.298 5.005 0.000) 8.849 5.152 ( 9.135 -1.209 0.000) 9.214 5.294 ( 4.862 11.053 0.000) 12.075 5.369 ( 16.640 -1.001 0.000) 16.670 5.395 ( 1.796 -6.747 0.000) 6.982 5.537 ( -1.929 -1.451 0.000) 2.414 5.720 ( 15.098 4.320 0.000) 15.704 5.836 ( -9.467 12.927 0.000) 16.023 5.954 ( -6.614 6.257 0.000) 9.105 6.132 ( -17.347 17.408 0.000) 24.575 6.163 ( -9.773 13.364 0.000) 16.556 6.253 ( -2.848 12.396 0.000) 12.719 6.349 ( -3.671 5.394 0.000) 6.525 6.378 ( -9.960 2.329 0.000) 10.229 6.437 ( -4.649 -1.328 0.000) 4.835 6.571 ( -0.762 6.981 0.000) 7.022 6.882 ( -21.196 13.469 0.000) 25.113 7.051 ( 10.552 12.384 0.000) 16.270 7.142 ( 9.767 3.771 0.000) 10.470 7.195 ( 12.800 16.961 0.000) 21.249 7.251 ( -0.784 4.381 0.000) 4.451 7.324 ( 9.779 10.317 0.000) 14.215 7.426 ( 4.158 14.755 0.000) 15.330 7.465 ( 5.604 3.017 0.000) 6.365 7.479 ( 6.456 15.691 0.000) 16.967 7.763 ( 5.650 -2.766 0.000) 6.291 7.919 ( 5.671 -5.903 0.000) 8.186 8.221 ( 0.870 -11.954 0.000) 11.985 8.299 ( 2.905 -10.282 0.000) 10.685 8.339 ( -0.314 -8.811 0.000) 8.817 8.516 ( 5.618 -18.172 0.000) 19.021 8.607 ( 0.061 -16.613 0.000) 16.613 8.770 ( -7.692 -15.082 0.000) 16.930 9.473 ( 5.254 -3.267 0.000) 6.187 9.623 ( 13.115 -13.216 0.000) 18.619 9.683 ( -0.023 -5.094 0.000) 5.094 9.744 ( 2.238 -9.672 0.000) 9.928 9.790 ( 0.002 -21.946 0.000) 21.946 9.922 ( 3.148 -13.442 0.000) 13.806 9.951 ( -2.033 -16.507 0.000) 16.631 10.046 ( 1.949 -5.301 0.000) 5.648 10.066 ( 5.236 -1.263 0.000) 5.386 10.155 ( 4.006 -1.936 0.000) 4.450 10.352 ( 1.400 -6.429 0.000) 6.579 10.370 ( -0.600 12.874 0.000) 12.888 10.392 ( 5.063 2.621 0.000) 5.701 10.393 ( 3.764 -7.609 0.000) 8.489 10.728 ( 1.473 6.615 0.000) 6.777 10.765 ( 5.072 -5.265 0.000) 7.310 10.956 ( 0.457 -2.950 0.000) 2.985 11.037 ( -1.965 -6.257 0.000) 6.559 11.123 ( 17.125 -35.924 0.000) 39.797 11.361 ( -1.142 -9.404 0.000) 9.473 12.837 ( 0.223 0.812 0.000) 0.842 12.853 ( 0.420 0.154 0.000) 0.447 13.625 ( -5.159 6.382 0.000) 8.206 13.662 ( -3.775 6.723 0.000) 7.710 13.682 ( -5.368 2.191 0.000) 5.798 13.685 ( -4.686 2.253 0.000) 5.199 13.911 ( -5.114 -1.796 0.000) 5.420 14.070 ( -4.810 -5.039 0.000) 6.966 15.018 ( 2.680 4.081 0.000) 4.883 15.212 ( 3.151 9.567 0.000) 10.072 15.241 ( 4.875 8.809 0.000) 10.068 15.307 ( -0.968 -1.990 0.000) 2.213 15.370 ( -1.009 2.849 0.000) 3.022 15.537 ( -0.830 10.890 0.000) 10.922 15.541 ( -1.392 -2.028 0.000) 2.460 15.590 ( -1.432 11.062 0.000) 11.154 16.100 ( -3.598 -13.122 0.000) 13.607 16.268 ( -3.212 -14.469 0.000) 14.822 16.374 ( -3.597 -10.931 0.000) 11.507 16.600 ( -1.430 -11.703 0.000) 11.790 17.394 ( 1.012 1.010 0.000) 1.430 17.474 ( 0.869 -1.073 0.000) 1.380 17.576 ( -10.932 -0.828 0.000) 10.963 17.640 ( -5.832 -2.384 0.000) 6.300 18.755 ( 4.294 0.793 0.000) 4.367 18.809 ( 0.737 1.428 0.000) 1.607 18.861 ( 2.580 -1.745 0.000) 3.115 18.904 ( 1.703 -0.021 0.000) 1.703 19.061 ( 9.512 -4.001 0.000) 10.319 19.097 ( -0.495 -0.706 0.000) 0.862 19.152 ( 1.780 -2.762 0.000) 3.286 19.154 ( 7.544 -7.825 0.000) 10.870 28.274 ( 1.102 3.924 0.000) 4.075 28.396 ( 1.124 2.209 0.000) 2.478 28.523 ( -1.707 7.371 0.000) 7.566 28.647 ( 0.025 2.016 0.000) 2.016 28.711 ( -0.055 1.340 0.000) 1.341 28.754 ( -0.050 1.031 0.000) 1.032 28.894 ( -0.217 5.079 0.000) 5.084 29.054 ( -1.960 -0.471 0.000) 2.016 29.234 ( -4.346 5.935 0.000) 7.356 29.388 ( -2.560 1.266 0.000) 2.856 29.741 ( 1.498 -2.286 0.000) 2.733 29.794 ( -7.349 5.433 0.000) 9.140 29.796 ( 1.298 -1.977 0.000) 2.365 29.944 ( 0.705 -0.471 0.000) 0.847 29.968 ( -2.437 -0.134 0.000) 2.440 30.002 ( 2.669 -1.466 0.000) 3.045 30.118 ( -7.253 6.055 0.000) 9.449 30.201 ( -13.155 7.252 0.000) 15.022 30.413 ( -8.647 1.587 0.000) 8.791 30.584 ( -26.568 5.065 0.000) 27.047 30.836 ( -11.559 7.951 0.000) 14.030 31.251 ( 1.297 13.199 0.000) 13.263 31.358 ( 2.895 12.747 0.000) 13.071 31.451 ( -28.538 -7.421 0.000) 29.487 31.689 ( -3.490 0.943 0.000) 3.615 31.765 ( 0.225 2.052 0.000) 2.064 32.414 ( -18.370 -2.246 0.000) 18.507 32.474 ( -13.344 -1.884 0.000) 13.476 33.376 ( 41.652 -10.747 0.000) 43.016 33.785 ( 56.791 -33.604 0.000) 65.988 34.028 ( 16.134 -7.072 0.000) 17.616 34.816 ( 9.599 -28.963 0.000) 30.513 ======================= Grid point 20 (13/40) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 24.920 13.224 0.000) 28.212 2.398 ( 18.252 -9.069 0.000) 20.381 2.609 ( 12.876 12.147 0.000) 17.701 2.828 ( 7.011 14.042 0.000) 15.694 2.838 ( 5.329 17.392 0.000) 18.190 2.891 ( 6.145 0.723 0.000) 6.188 3.207 ( 0.980 28.267 0.000) 28.284 3.254 ( 19.695 5.075 0.000) 20.338 3.420 ( -6.006 9.033 0.000) 10.848 3.490 ( 11.525 21.173 0.000) 24.107 3.571 ( 4.179 12.800 0.000) 13.465 3.604 ( 8.376 10.029 0.000) 13.067 3.801 ( 15.003 5.193 0.000) 15.876 3.851 ( 5.519 -1.016 0.000) 5.611 3.950 ( 6.176 11.530 0.000) 13.080 4.137 ( 12.119 19.926 0.000) 23.322 4.247 ( 11.278 4.431 0.000) 12.117 4.294 ( 18.764 13.401 0.000) 23.058 4.415 ( -2.742 3.030 0.000) 4.087 4.487 ( -4.360 2.316 0.000) 4.937 4.507 ( 1.839 15.809 0.000) 15.916 4.541 ( -11.424 6.774 0.000) 13.281 4.841 ( -0.808 9.533 0.000) 9.568 4.856 ( 0.582 -3.796 0.000) 3.840 4.894 ( 3.885 -0.235 0.000) 3.892 4.909 ( 3.615 7.330 0.000) 8.173 5.001 ( -4.734 1.814 0.000) 5.070 5.005 ( 5.975 -0.793 0.000) 6.028 5.340 ( -1.955 23.273 0.000) 23.355 5.401 ( 5.185 27.896 0.000) 28.374 5.418 ( 8.420 1.564 0.000) 8.564 5.589 ( 3.434 7.323 0.000) 8.088 5.617 ( -2.136 -1.926 0.000) 2.876 5.705 ( 10.816 9.839 0.000) 14.622 5.772 ( -13.827 20.711 0.000) 24.903 5.851 ( 0.971 8.818 0.000) 8.872 6.079 ( -0.039 18.211 0.000) 18.211 6.210 ( 4.610 7.138 0.000) 8.497 6.252 ( -3.289 -1.871 0.000) 3.784 6.329 ( 29.123 2.337 0.000) 29.217 6.350 ( 2.733 11.730 0.000) 12.044 6.403 ( 4.079 1.903 0.000) 4.501 6.511 ( -11.493 7.040 0.000) 13.477 6.614 ( 10.660 7.758 0.000) 13.184 7.178 ( 1.410 -1.195 0.000) 1.848 7.242 ( 0.498 0.537 0.000) 0.733 7.272 ( 3.556 3.205 0.000) 4.787 7.428 ( 8.920 10.793 0.000) 14.002 7.501 ( 3.237 11.699 0.000) 12.138 7.529 ( 6.918 11.660 0.000) 13.558 7.641 ( 11.753 3.003 0.000) 12.131 7.680 ( 10.336 0.992 0.000) 10.383 7.887 ( 7.612 3.100 0.000) 8.219 8.074 ( 12.876 -4.105 0.000) 13.515 8.194 ( -2.826 2.895 0.000) 4.046 8.332 ( 4.483 -15.680 0.000) 16.309 8.476 ( 9.301 -17.578 0.000) 19.887 8.589 ( 3.224 -15.605 0.000) 15.934 8.624 ( -5.112 -8.810 0.000) 10.186 8.716 ( 7.953 -16.394 0.000) 18.221 9.539 ( 0.408 -0.262 0.000) 0.485 9.686 ( -0.280 -8.140 0.000) 8.145 9.780 ( 3.209 -17.734 0.000) 18.022 9.789 ( 2.251 -10.520 0.000) 10.759 9.807 ( 1.438 -23.539 0.000) 23.582 9.919 ( -0.970 -22.914 0.000) 22.934 9.965 ( 1.582 -10.653 0.000) 10.770 10.063 ( -0.488 -1.492 0.000) 1.570 10.147 ( 1.001 1.202 0.000) 1.564 10.238 ( 4.160 -0.201 0.000) 4.164 10.350 ( -1.119 10.915 0.000) 10.972 10.378 ( 1.066 -4.889 0.000) 5.004 10.484 ( 4.902 -6.397 0.000) 8.060 10.502 ( 4.746 3.946 0.000) 6.172 10.737 ( -1.088 3.382 0.000) 3.553 10.845 ( -0.455 -9.644 0.000) 9.655 10.963 ( 0.084 -3.612 0.000) 3.613 10.982 ( -3.310 -5.868 0.000) 6.737 11.258 ( -5.470 -20.503 0.000) 21.220 11.347 ( -1.795 -11.756 0.000) 11.892 12.858 ( 2.341 1.226 0.000) 2.642 12.897 ( 4.951 -1.173 0.000) 5.088 13.488 ( -8.372 6.480 0.000) 10.587 13.557 ( -6.440 3.266 0.000) 7.221 13.558 ( -5.978 7.014 0.000) 9.216 13.597 ( -3.113 1.400 0.000) 3.413 13.778 ( -7.925 -1.571 0.000) 8.080 13.941 ( -7.678 -4.174 0.000) 8.739 15.088 ( 3.932 0.879 0.000) 4.029 15.284 ( 2.338 3.394 0.000) 4.121 15.298 ( 0.288 -1.782 0.000) 1.805 15.336 ( 1.114 1.550 0.000) 1.909 15.399 ( 7.976 6.854 0.000) 10.516 15.526 ( 1.039 13.706 0.000) 13.746 15.529 ( 1.396 1.055 0.000) 1.750 15.608 ( 2.436 7.847 0.000) 8.216 16.004 ( -5.649 -10.004 0.000) 11.488 16.174 ( -6.036 -11.054 0.000) 12.594 16.275 ( -6.359 -7.862 0.000) 10.112 16.495 ( -8.996 -8.605 0.000) 12.449 17.370 ( -7.420 1.273 0.000) 7.528 17.418 ( 1.337 0.837 0.000) 1.577 17.494 ( 0.813 -1.209 0.000) 1.457 17.546 ( -3.031 -4.313 0.000) 5.272 18.810 ( -0.791 3.799 0.000) 3.880 18.846 ( 2.911 2.873 0.000) 4.090 18.902 ( 2.631 0.331 0.000) 2.651 18.920 ( 0.159 2.940 0.000) 2.944 19.120 ( 2.856 -4.299 0.000) 5.161 19.222 ( 4.846 -5.819 0.000) 7.573 19.256 ( 6.101 -9.253 0.000) 11.083 19.272 ( 5.401 -11.766 0.000) 12.947 28.303 ( 1.704 3.114 0.000) 3.550 28.427 ( 1.954 1.451 0.000) 2.434 28.487 ( -1.593 5.173 0.000) 5.412 28.654 ( 0.756 1.443 0.000) 1.629 28.714 ( 0.518 1.375 0.000) 1.469 28.723 ( -3.707 -0.279 0.000) 3.717 28.878 ( -2.291 5.463 0.000) 5.924 28.963 ( -7.263 4.082 0.000) 8.332 29.145 ( -3.957 3.201 0.000) 5.089 29.314 ( -3.951 -1.976 0.000) 4.418 29.385 ( -20.433 15.375 0.000) 25.571 29.781 ( 2.074 -0.504 0.000) 2.134 29.806 ( -11.024 -1.622 0.000) 11.143 29.834 ( 2.449 -0.982 0.000) 2.639 29.965 ( -2.831 4.162 0.000) 5.033 29.982 ( 3.049 1.164 0.000) 3.264 30.055 ( 2.499 -0.010 0.000) 2.499 30.109 ( -0.951 2.878 0.000) 3.031 30.204 ( -7.094 3.117 0.000) 7.748 30.366 ( -7.852 -1.212 0.000) 7.945 30.796 ( 1.385 1.557 0.000) 2.084 30.993 ( -12.440 -3.102 0.000) 12.821 31.282 ( 1.238 13.267 0.000) 13.325 31.426 ( 3.359 13.654 0.000) 14.061 31.667 ( -0.701 6.567 0.000) 6.605 31.784 ( 0.519 6.151 0.000) 6.173 31.983 ( -22.750 -2.459 0.000) 22.882 32.151 ( -17.234 -2.154 0.000) 17.368 34.154 ( 34.255 -13.822 0.000) 36.939 34.395 ( 18.893 -8.504 0.000) 20.719 34.630 ( 28.559 -35.212 0.000) 45.337 35.028 ( 10.036 -25.675 0.000) 27.567 ======================= Grid point 21 (14/40) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 23.949 10.387 0.000) 26.105 2.710 ( -5.389 6.522 0.000) 8.460 2.779 ( 17.649 -9.824 0.000) 20.199 2.923 ( 5.531 6.911 0.000) 8.852 2.948 ( 5.504 14.187 0.000) 15.218 3.026 ( 7.282 3.977 0.000) 8.297 3.138 ( -4.960 25.760 0.000) 26.234 3.273 ( -7.412 12.547 0.000) 14.573 3.528 ( 10.353 7.210 0.000) 12.616 3.687 ( 6.202 15.023 0.000) 16.253 3.740 ( 9.646 15.895 0.000) 18.593 3.782 ( 3.295 -1.998 0.000) 3.853 3.887 ( 5.611 5.959 0.000) 8.185 3.889 ( 0.543 1.110 0.000) 1.236 4.081 ( 0.735 10.184 0.000) 10.210 4.186 ( -9.853 0.992 0.000) 9.903 4.276 ( -3.961 4.725 0.000) 6.166 4.369 ( -4.055 -2.393 0.000) 4.709 4.431 ( -6.336 10.964 0.000) 12.663 4.491 ( -1.863 2.206 0.000) 2.888 4.492 ( 10.219 3.609 0.000) 10.838 4.641 ( 12.582 4.703 0.000) 13.432 4.814 ( 0.699 24.515 0.000) 24.525 4.822 ( -5.572 10.820 0.000) 12.171 4.869 ( -2.302 8.379 0.000) 8.689 4.934 ( 1.840 -2.165 0.000) 2.841 5.071 ( 4.221 13.668 0.000) 14.305 5.146 ( 6.299 1.735 0.000) 6.534 5.238 ( -1.097 23.098 0.000) 23.124 5.435 ( -6.947 6.969 0.000) 9.841 5.470 ( -0.615 27.242 0.000) 27.249 5.515 ( -3.836 22.071 0.000) 22.402 5.594 ( -1.395 13.015 0.000) 13.089 5.649 ( 0.476 -0.716 0.000) 0.860 6.045 ( 12.575 15.610 0.000) 20.045 6.058 ( 17.459 11.089 0.000) 20.682 6.120 ( 0.589 11.293 0.000) 11.308 6.147 ( -6.056 7.677 0.000) 9.778 6.209 ( 5.101 18.426 0.000) 19.119 6.307 ( 3.448 6.326 0.000) 7.204 6.572 ( 9.344 2.119 0.000) 9.581 6.665 ( 14.205 5.303 0.000) 15.163 6.757 ( 5.485 6.452 0.000) 8.469 6.897 ( 6.251 8.297 0.000) 10.388 7.183 ( -4.661 2.896 0.000) 5.487 7.228 ( 3.742 -5.322 0.000) 6.506 7.407 ( 10.868 0.395 0.000) 10.875 7.528 ( 2.219 3.543 0.000) 4.180 7.534 ( 0.827 4.072 0.000) 4.155 7.620 ( 2.193 6.276 0.000) 6.649 7.793 ( 2.765 -4.094 0.000) 4.941 7.872 ( 6.422 -4.107 0.000) 7.623 8.146 ( 15.830 4.495 0.000) 16.456 8.204 ( 6.975 3.602 0.000) 7.851 8.412 ( 18.107 -8.124 0.000) 19.846 8.457 ( 8.341 -13.963 0.000) 16.265 8.645 ( 8.143 -6.228 0.000) 10.252 8.657 ( 2.876 -12.932 0.000) 13.248 8.661 ( 8.125 -17.458 0.000) 19.256 8.862 ( 5.635 -14.780 0.000) 15.818 9.489 ( -4.264 3.391 0.000) 5.448 9.633 ( -6.198 -3.810 0.000) 7.276 9.803 ( 0.289 -18.476 0.000) 18.478 9.821 ( 0.351 -16.231 0.000) 16.235 9.860 ( 4.754 -20.745 0.000) 21.283 9.907 ( -0.564 -25.096 0.000) 25.102 9.974 ( -0.493 -7.066 0.000) 7.083 10.027 ( -2.646 -1.394 0.000) 2.990 10.109 ( -4.389 -1.049 0.000) 4.512 10.296 ( 2.025 -2.373 0.000) 3.120 10.327 ( -1.339 7.204 0.000) 7.327 10.421 ( 4.293 -2.000 0.000) 4.736 10.568 ( 1.508 2.180 0.000) 2.651 10.580 ( 4.387 -1.935 0.000) 4.795 10.668 ( -18.781 -11.165 0.000) 21.850 10.713 ( 0.747 0.108 0.000) 0.755 10.852 ( -9.260 -3.949 0.000) 10.067 10.978 ( 2.114 -5.239 0.000) 5.649 11.039 ( -12.249 -10.448 0.000) 16.099 11.228 ( -8.861 -6.517 0.000) 10.999 12.957 ( 7.353 2.215 0.000) 7.680 13.053 ( 10.091 -1.780 0.000) 10.247 13.307 ( -9.150 6.471 0.000) 11.207 13.434 ( -6.531 5.908 0.000) 8.807 13.454 ( -3.129 4.776 0.000) 5.710 13.577 ( 1.179 0.445 0.000) 1.260 13.601 ( -9.275 -0.740 0.000) 9.304 13.780 ( -7.884 -2.706 0.000) 8.335 15.163 ( 3.386 -1.373 0.000) 3.654 15.273 ( -2.072 -0.375 0.000) 2.106 15.312 ( 0.867 -3.388 0.000) 3.497 15.347 ( -0.446 -2.035 0.000) 2.083 15.584 ( 4.421 10.067 0.000) 10.995 15.598 ( 9.795 3.916 0.000) 10.549 15.644 ( 9.626 3.382 0.000) 10.203 15.686 ( 5.344 6.680 0.000) 8.554 15.893 ( -4.432 -4.649 0.000) 6.423 16.038 ( -6.985 -6.167 0.000) 9.318 16.112 ( -9.816 -3.903 0.000) 10.564 16.264 ( -13.255 -5.344 0.000) 14.292 17.321 ( 2.186 1.255 0.000) 2.520 17.447 ( 1.370 0.112 0.000) 1.374 17.489 ( -1.652 -1.094 0.000) 1.981 17.509 ( -1.201 -4.101 0.000) 4.273 18.793 ( -0.363 4.516 0.000) 4.531 18.848 ( -1.691 3.749 0.000) 4.113 18.936 ( 1.588 3.722 0.000) 4.046 18.962 ( 2.089 2.152 0.000) 2.999 19.190 ( 3.625 -6.928 0.000) 7.819 19.286 ( -0.610 -10.771 0.000) 10.788 19.319 ( 4.222 -7.106 0.000) 8.266 19.371 ( 2.517 -9.888 0.000) 10.204 28.342 ( 2.268 2.364 0.000) 3.276 28.459 ( -1.609 3.177 0.000) 3.561 28.468 ( 1.934 1.044 0.000) 2.198 28.590 ( -7.634 3.125 0.000) 8.249 28.677 ( 1.540 1.089 0.000) 1.886 28.740 ( 2.252 1.325 0.000) 2.613 28.780 ( -4.454 4.183 0.000) 6.111 28.870 ( -3.112 3.826 0.000) 4.932 29.086 ( -1.713 1.452 0.000) 2.246 29.160 ( -5.688 5.275 0.000) 7.757 29.271 ( 0.541 -3.793 0.000) 3.832 29.560 ( -12.432 -5.229 0.000) 13.487 29.814 ( 1.333 0.768 0.000) 1.538 29.891 ( 3.157 -0.453 0.000) 3.189 29.900 ( -3.429 3.164 0.000) 4.666 30.057 ( 3.992 1.671 0.000) 4.328 30.069 ( -4.977 0.552 0.000) 5.007 30.100 ( 2.029 1.227 0.000) 2.371 30.123 ( -0.554 2.603 0.000) 2.662 30.223 ( -5.020 -0.540 0.000) 5.049 30.871 ( 6.344 2.008 0.000) 6.655 30.952 ( 6.232 -0.641 0.000) 6.265 31.255 ( -5.626 10.205 0.000) 11.653 31.442 ( -7.112 11.169 0.000) 13.241 31.595 ( -9.590 0.612 0.000) 9.609 31.642 ( -1.875 10.160 0.000) 10.331 31.779 ( -0.861 8.392 0.000) 8.436 31.857 ( -10.017 1.713 0.000) 10.162 34.708 ( 19.970 -15.269 0.000) 25.139 34.735 ( 13.887 -11.547 0.000) 18.060 35.006 ( 10.904 -27.560 0.000) 29.639 35.172 ( 3.395 -22.984 0.000) 23.233 ======================= Grid point 22 (15/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -17.432 8.566 0.000) 19.423 2.465 ( 17.432 8.566 0.000) 19.423 2.985 ( -0.924 1.936 0.000) 2.145 2.985 ( 0.924 1.936 0.000) 2.145 3.061 ( -3.606 12.580 0.000) 13.087 3.061 ( 3.606 12.580 0.000) 13.087 3.142 ( -5.073 9.256 0.000) 10.555 3.142 ( 5.073 9.256 0.000) 10.555 3.715 ( -3.181 3.031 0.000) 4.394 3.715 ( 3.181 3.031 0.000) 4.394 3.791 ( -3.873 17.495 0.000) 17.918 3.791 ( 3.873 17.495 0.000) 17.918 3.938 ( -6.335 -2.274 0.000) 6.730 3.938 ( 6.335 -2.274 0.000) 6.730 4.046 ( -5.653 4.054 0.000) 6.956 4.046 ( 5.653 4.054 0.000) 6.956 4.331 ( -10.122 5.058 0.000) 11.315 4.331 ( 10.122 5.058 0.000) 11.315 4.372 ( -1.057 3.646 0.000) 3.796 4.372 ( 1.057 3.646 0.000) 3.796 4.666 ( -6.748 2.197 0.000) 7.096 4.666 ( 6.748 2.197 0.000) 7.096 4.757 ( -1.476 22.079 0.000) 22.128 4.757 ( 1.476 22.079 0.000) 22.128 4.941 ( -2.935 4.287 0.000) 5.195 4.941 ( 2.935 4.287 0.000) 5.195 5.167 ( -5.284 18.057 0.000) 18.815 5.167 ( 5.284 18.057 0.000) 18.815 5.288 ( -6.580 4.196 0.000) 7.804 5.288 ( 6.580 4.196 0.000) 7.804 5.473 ( -1.084 28.635 0.000) 28.656 5.473 ( 1.084 28.635 0.000) 28.656 5.608 ( -3.693 3.351 0.000) 4.987 5.608 ( 3.693 3.351 0.000) 4.987 6.051 ( -1.132 9.944 0.000) 10.009 6.051 ( 1.132 9.944 0.000) 10.009 6.265 ( -0.845 18.006 0.000) 18.026 6.265 ( 0.845 18.006 0.000) 18.026 6.396 ( -3.082 8.677 0.000) 9.208 6.396 ( 3.082 8.677 0.000) 9.208 6.684 ( -5.460 7.447 0.000) 9.234 6.684 ( 5.460 7.447 0.000) 9.234 6.865 ( -5.745 9.288 0.000) 10.921 6.865 ( 5.745 9.288 0.000) 10.921 7.183 ( -5.646 -2.281 0.000) 6.089 7.183 ( 5.646 -2.281 0.000) 6.089 7.537 ( -1.669 2.686 0.000) 3.162 7.537 ( 1.669 2.686 0.000) 3.162 7.608 ( -3.576 0.167 0.000) 3.580 7.608 ( 3.576 0.167 0.000) 3.580 7.856 ( -3.824 -3.999 0.000) 5.533 7.856 ( 3.824 -3.999 0.000) 5.533 8.352 ( -0.560 -1.913 0.000) 1.994 8.352 ( 0.560 -1.913 0.000) 1.994 8.613 ( -4.053 -9.694 0.000) 10.507 8.613 ( 4.053 -9.694 0.000) 10.507 8.704 ( -3.664 -13.919 0.000) 14.393 8.704 ( 3.664 -13.919 0.000) 14.393 8.872 ( -6.908 -10.725 0.000) 12.757 8.872 ( 6.908 -10.725 0.000) 12.757 9.478 ( -5.535 1.648 0.000) 5.775 9.478 ( 5.535 1.648 0.000) 5.775 9.817 ( -0.889 -16.452 0.000) 16.476 9.817 ( 0.889 -16.452 0.000) 16.476 9.907 ( -1.334 -22.730 0.000) 22.769 9.907 ( 1.334 -22.730 0.000) 22.769 9.981 ( -1.462 -4.057 0.000) 4.312 9.981 ( 1.462 -4.057 0.000) 4.312 10.177 ( -16.539 -3.830 0.000) 16.976 10.177 ( 16.539 -3.830 0.000) 16.976 10.337 ( -3.151 -0.781 0.000) 3.247 10.337 ( 3.151 -0.781 0.000) 3.247 10.548 ( -5.175 -2.913 0.000) 5.939 10.548 ( 5.175 -2.913 0.000) 5.939 10.675 ( -7.048 0.964 0.000) 7.113 10.675 ( 7.048 0.964 0.000) 7.113 10.815 ( -9.068 -4.062 0.000) 9.936 10.815 ( 9.068 -4.062 0.000) 9.936 11.063 ( -6.465 -6.571 0.000) 9.218 11.063 ( 6.465 -6.571 0.000) 9.218 13.126 ( -8.940 4.548 0.000) 10.030 13.126 ( 8.940 4.548 0.000) 10.030 13.270 ( -10.317 0.602 0.000) 10.335 13.270 ( 10.317 0.602 0.000) 10.335 13.455 ( -3.783 3.846 0.000) 5.395 13.455 ( 3.783 3.846 0.000) 5.395 13.643 ( -5.321 -0.894 0.000) 5.396 13.643 ( 5.321 -0.894 0.000) 5.396 15.223 ( -2.728 -1.336 0.000) 3.037 15.223 ( 2.728 -1.336 0.000) 3.037 15.330 ( -0.930 -3.394 0.000) 3.519 15.330 ( 0.930 -3.394 0.000) 3.519 15.676 ( -3.327 3.998 0.000) 5.201 15.676 ( 3.327 3.998 0.000) 5.201 15.785 ( -0.814 3.270 0.000) 3.370 15.785 ( 0.814 3.270 0.000) 3.370 15.918 ( -6.821 -0.764 0.000) 6.864 15.918 ( 6.821 -0.764 0.000) 6.864 16.005 ( -9.680 -3.257 0.000) 10.214 16.005 ( 9.680 -3.257 0.000) 10.214 17.409 ( -5.029 0.053 0.000) 5.029 17.409 ( 5.029 0.053 0.000) 5.029 17.484 ( -1.358 -2.026 0.000) 2.439 17.484 ( 1.358 -2.026 0.000) 2.439 18.807 ( -1.756 4.276 0.000) 4.623 18.807 ( 1.756 4.276 0.000) 4.623 18.970 ( -1.162 3.318 0.000) 3.516 18.970 ( 1.162 3.318 0.000) 3.516 19.253 ( -2.497 -9.227 0.000) 9.559 19.253 ( 2.497 -9.227 0.000) 9.559 19.378 ( -1.503 -8.123 0.000) 8.261 19.378 ( 1.503 -8.123 0.000) 8.261 28.401 ( -3.602 2.676 0.000) 4.487 28.401 ( 3.602 2.676 0.000) 4.487 28.502 ( -1.798 1.751 0.000) 2.509 28.502 ( 1.798 1.751 0.000) 2.509 28.716 ( -2.361 1.522 0.000) 2.810 28.716 ( 2.361 1.522 0.000) 2.810 28.801 ( -3.548 1.930 0.000) 4.039 28.801 ( 3.548 1.930 0.000) 4.039 29.086 ( -1.876 1.958 0.000) 2.712 29.086 ( 1.876 1.958 0.000) 2.712 29.352 ( -7.549 -5.033 0.000) 9.073 29.352 ( 7.549 -5.033 0.000) 9.073 29.845 ( -1.967 1.934 0.000) 2.759 29.845 ( 1.967 1.934 0.000) 2.759 29.966 ( -4.508 -0.117 0.000) 4.509 29.966 ( 4.508 -0.117 0.000) 4.509 30.115 ( -1.114 1.906 0.000) 2.208 30.115 ( 1.114 1.906 0.000) 2.208 30.148 ( -3.142 1.023 0.000) 3.304 30.148 ( 3.142 1.023 0.000) 3.304 31.058 ( -11.543 4.422 0.000) 12.361 31.058 ( 11.543 4.422 0.000) 12.361 31.165 ( -13.853 0.520 0.000) 13.863 31.165 ( 13.853 0.520 0.000) 13.863 31.593 ( -2.678 10.975 0.000) 11.297 31.593 ( 2.678 10.975 0.000) 11.297 31.767 ( -0.480 7.696 0.000) 7.711 31.767 ( 0.480 7.696 0.000) 7.711 34.902 ( -0.997 -14.982 0.000) 15.015 34.902 ( 0.997 -14.982 0.000) 15.015 35.152 ( -4.836 -22.438 0.000) 22.954 35.152 ( 4.836 -22.438 0.000) 22.954 ======================= Grid point 27 (16/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 19.397 0.000) 19.397 1.730 ( 0.000 -16.620 0.000) 16.620 2.543 ( 0.000 27.574 0.000) 27.574 2.611 ( 0.000 14.647 0.000) 14.647 2.798 ( 0.000 0.557 0.000) 0.557 2.871 ( 0.000 -1.334 0.000) 1.334 2.983 ( 0.000 4.132 0.000) 4.132 3.169 ( 0.000 -9.121 0.000) 9.121 3.276 ( 0.000 19.747 0.000) 19.747 3.430 ( 0.000 9.105 0.000) 9.105 3.657 ( 0.000 5.132 0.000) 5.132 3.681 ( 0.000 4.749 0.000) 4.749 3.847 ( 0.000 -1.001 0.000) 1.001 3.855 ( 0.000 -0.795 0.000) 0.795 3.870 ( 0.000 -7.034 0.000) 7.034 3.877 ( 0.000 -4.601 0.000) 4.601 4.298 ( 0.000 16.595 0.000) 16.595 4.330 ( 0.000 2.899 0.000) 2.899 4.374 ( 0.000 0.951 0.000) 0.951 4.557 ( 0.000 3.046 0.000) 3.046 4.618 ( 0.000 -2.800 0.000) 2.800 4.622 ( 0.000 -10.448 0.000) 10.448 4.745 ( 0.000 11.753 0.000) 11.753 4.832 ( 0.000 14.912 0.000) 14.912 4.956 ( 0.000 3.375 0.000) 3.375 4.996 ( 0.000 -2.357 0.000) 2.357 5.038 ( 0.000 -2.067 0.000) 2.067 5.176 ( 0.000 8.065 0.000) 8.065 5.284 ( 0.000 12.000 0.000) 12.000 5.294 ( 0.000 13.284 0.000) 13.284 5.376 ( 0.000 11.254 0.000) 11.254 5.474 ( 0.000 -2.499 0.000) 2.499 5.506 ( 0.000 3.260 0.000) 3.260 5.513 ( 0.000 3.796 0.000) 3.796 6.151 ( 0.000 5.385 0.000) 5.385 6.310 ( 0.000 -11.332 0.000) 11.332 6.333 ( 0.000 10.791 0.000) 10.791 6.396 ( 0.000 4.114 0.000) 4.114 6.428 ( 0.000 2.835 0.000) 2.835 6.449 ( 0.000 0.834 0.000) 0.834 6.450 ( 0.000 3.095 0.000) 3.095 6.552 ( 0.000 -4.108 0.000) 4.108 6.842 ( 0.000 15.031 0.000) 15.031 6.954 ( 0.000 -0.903 0.000) 0.903 7.015 ( 0.000 -6.408 0.000) 6.408 7.145 ( 0.000 1.897 0.000) 1.897 7.187 ( 0.000 -2.720 0.000) 2.720 7.223 ( 0.000 -17.638 0.000) 17.638 7.541 ( 0.000 -1.596 0.000) 1.596 7.567 ( 0.000 -2.557 0.000) 2.557 7.642 ( 0.000 15.796 0.000) 15.796 7.688 ( 0.000 7.863 0.000) 7.863 7.942 ( 0.000 0.133 0.000) 0.133 7.997 ( 0.000 -3.174 0.000) 3.174 8.091 ( 0.000 -0.787 0.000) 0.787 8.091 ( 0.000 2.878 0.000) 2.878 8.428 ( 0.000 23.835 0.000) 23.835 8.432 ( 0.000 45.942 0.000) 45.942 8.534 ( 0.000 18.838 0.000) 18.838 8.582 ( 0.000 0.291 0.000) 0.291 9.074 ( 0.000 -34.748 0.000) 34.748 9.179 ( 0.000 -24.986 0.000) 24.986 9.185 ( 0.000 -34.957 0.000) 34.957 9.311 ( 0.000 -13.121 0.000) 13.121 9.562 ( 0.000 -8.616 0.000) 8.616 9.739 ( 0.000 2.395 0.000) 2.395 9.762 ( 0.000 -30.872 0.000) 30.872 9.787 ( 0.000 -1.722 0.000) 1.722 9.969 ( 0.000 0.626 0.000) 0.626 10.018 ( 0.000 -3.435 0.000) 3.435 10.217 ( 0.000 -3.569 0.000) 3.569 10.261 ( 0.000 -0.779 0.000) 0.779 10.272 ( 0.000 -1.609 0.000) 1.609 10.280 ( 0.000 -4.709 0.000) 4.709 10.738 ( 0.000 13.542 0.000) 13.542 10.761 ( 0.000 4.676 0.000) 4.676 10.834 ( 0.000 3.803 0.000) 3.803 10.895 ( 0.000 -2.449 0.000) 2.449 10.938 ( 0.000 -4.042 0.000) 4.042 11.116 ( 0.000 -13.919 0.000) 13.919 12.851 ( 0.000 0.276 0.000) 0.276 12.853 ( 0.000 0.085 0.000) 0.085 13.772 ( 0.000 0.776 0.000) 0.776 13.773 ( 0.000 0.721 0.000) 0.721 13.810 ( 0.000 5.248 0.000) 5.248 13.847 ( 0.000 7.236 0.000) 7.236 13.907 ( 0.000 -3.584 0.000) 3.584 13.995 ( 0.000 -6.414 0.000) 6.414 15.123 ( 0.000 6.434 0.000) 6.434 15.243 ( 0.000 -4.631 0.000) 4.631 15.361 ( 0.000 5.222 0.000) 5.222 15.413 ( 0.000 2.839 0.000) 2.839 15.516 ( 0.000 11.288 0.000) 11.288 15.578 ( 0.000 10.771 0.000) 10.771 15.744 ( 0.000 11.060 0.000) 11.060 15.816 ( 0.000 -15.399 0.000) 15.399 15.870 ( 0.000 6.260 0.000) 6.260 15.930 ( 0.000 -18.263 0.000) 18.263 16.171 ( 0.000 -5.996 0.000) 5.996 16.321 ( 0.000 -13.235 0.000) 13.235 17.408 ( 0.000 1.312 0.000) 1.312 17.438 ( 0.000 -1.415 0.000) 1.415 17.670 ( 0.000 -0.877 0.000) 0.877 17.677 ( 0.000 -1.335 0.000) 1.335 18.725 ( 0.000 0.420 0.000) 0.420 18.747 ( 0.000 -1.810 0.000) 1.810 18.810 ( 0.000 1.104 0.000) 1.104 18.843 ( 0.000 -1.828 0.000) 1.828 18.997 ( 0.000 0.079 0.000) 0.079 19.001 ( 0.000 -0.069 0.000) 0.069 19.123 ( 0.000 0.529 0.000) 0.529 19.130 ( 0.000 -0.183 0.000) 0.183 28.360 ( 0.000 4.099 0.000) 4.099 28.411 ( 0.000 -0.448 0.000) 0.448 28.694 ( 0.000 1.848 0.000) 1.848 28.696 ( 0.000 5.408 0.000) 5.408 28.720 ( 0.000 -0.455 0.000) 0.455 28.762 ( 0.000 -0.895 0.000) 0.895 28.984 ( 0.000 3.186 0.000) 3.186 29.037 ( 0.000 -1.959 0.000) 1.959 29.424 ( 0.000 4.496 0.000) 4.496 29.457 ( 0.000 1.119 0.000) 1.119 29.676 ( 0.000 -0.849 0.000) 0.849 29.710 ( 0.000 -3.587 0.000) 3.587 29.910 ( 0.000 3.280 0.000) 3.280 29.919 ( 0.000 -0.048 0.000) 0.048 29.937 ( 0.000 -1.197 0.000) 1.197 29.963 ( 0.000 -1.608 0.000) 1.608 30.321 ( 0.000 5.760 0.000) 5.760 30.403 ( 0.000 -1.683 0.000) 1.683 30.546 ( 0.000 9.010 0.000) 9.010 30.714 ( 0.000 -4.865 0.000) 4.865 31.486 ( 0.000 8.536 0.000) 8.536 31.513 ( 0.000 -0.860 0.000) 0.860 31.532 ( 0.000 4.868 0.000) 4.868 31.611 ( 0.000 -5.553 0.000) 5.553 31.697 ( 0.000 -2.687 0.000) 2.687 31.721 ( 0.000 -8.111 0.000) 8.111 32.587 ( 0.000 -0.756 0.000) 0.756 32.594 ( 0.000 -1.418 0.000) 1.418 32.677 ( 0.000 0.744 0.000) 0.744 32.709 ( 0.000 -2.120 0.000) 2.120 33.800 ( 0.000 5.286 0.000) 5.286 34.109 ( 0.000 -23.093 0.000) 23.093 ======================= Grid point 28 (17/40) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 13.370 17.749 0.000) 22.221 1.840 ( 10.905 -15.257 0.000) 18.753 2.661 ( 6.216 12.550 0.000) 14.006 2.773 ( 8.000 4.453 0.000) 9.155 2.930 ( 7.752 7.716 0.000) 10.938 2.981 ( 8.929 -0.197 0.000) 8.931 3.031 ( 12.648 13.441 0.000) 18.456 3.335 ( 17.253 -9.256 0.000) 19.579 3.432 ( 11.038 13.597 0.000) 17.513 3.524 ( 6.831 8.251 0.000) 10.712 3.668 ( 1.959 4.983 0.000) 5.354 3.776 ( 7.657 6.480 0.000) 10.031 3.811 ( 2.397 8.597 0.000) 8.925 3.843 ( -2.805 -0.727 0.000) 2.898 3.901 ( 3.812 -4.030 0.000) 5.547 4.007 ( 10.517 -7.596 0.000) 12.973 4.324 ( 2.672 13.208 0.000) 13.476 4.347 ( 3.362 9.260 0.000) 9.851 4.512 ( 8.223 -7.053 0.000) 10.833 4.536 ( -2.005 2.390 0.000) 3.119 4.585 ( -0.842 -5.178 0.000) 5.246 4.651 ( 0.981 -10.873 0.000) 10.917 4.801 ( 0.062 11.340 0.000) 11.340 4.814 ( 4.700 9.466 0.000) 10.568 4.996 ( -1.437 6.937 0.000) 7.084 5.057 ( 1.551 3.793 0.000) 4.098 5.080 ( 0.865 -2.529 0.000) 2.673 5.170 ( -0.062 6.575 0.000) 6.575 5.327 ( 13.814 10.048 0.000) 17.082 5.376 ( 2.138 7.824 0.000) 8.111 5.407 ( 11.081 2.058 0.000) 11.270 5.505 ( 2.389 1.896 0.000) 3.050 5.578 ( 17.862 17.008 0.000) 24.664 5.793 ( 17.957 -0.589 0.000) 17.967 6.073 ( -6.054 5.394 0.000) 8.109 6.144 ( -10.051 14.622 0.000) 17.743 6.238 ( -5.198 -9.670 0.000) 10.978 6.318 ( -5.941 0.271 0.000) 5.947 6.379 ( -5.193 3.869 0.000) 6.476 6.407 ( -2.814 0.725 0.000) 2.906 6.491 ( 1.164 9.256 0.000) 9.329 6.603 ( -12.596 14.773 0.000) 19.414 6.636 ( 3.789 -2.463 0.000) 4.519 6.902 ( -13.073 -9.044 0.000) 15.896 7.140 ( 8.277 -0.899 0.000) 8.325 7.148 ( 0.766 1.782 0.000) 1.940 7.221 ( 2.267 -3.857 0.000) 4.474 7.229 ( 8.248 -8.350 0.000) 11.737 7.600 ( 2.953 -1.294 0.000) 3.224 7.639 ( 4.951 -4.954 0.000) 7.004 7.660 ( 1.333 9.853 0.000) 9.943 7.704 ( 1.183 8.064 0.000) 8.151 7.999 ( 5.276 -0.083 0.000) 5.277 8.029 ( 3.195 -3.680 0.000) 4.873 8.103 ( 1.465 9.972 0.000) 10.080 8.149 ( 4.742 1.748 0.000) 5.054 8.407 ( 0.505 26.895 0.000) 26.900 8.473 ( 3.024 25.953 0.000) 26.128 8.491 ( -3.293 19.242 0.000) 19.522 8.555 ( -1.979 2.487 0.000) 3.179 9.080 ( 0.733 -34.125 0.000) 34.133 9.158 ( -1.395 -34.247 0.000) 34.275 9.181 ( 0.330 -25.881 0.000) 25.883 9.298 ( -0.894 -26.397 0.000) 26.412 9.653 ( 7.193 1.637 0.000) 7.377 9.752 ( 1.560 2.368 0.000) 2.836 9.808 ( 1.796 -2.840 0.000) 3.360 9.897 ( 7.407 -17.380 0.000) 18.893 10.070 ( 7.813 1.280 0.000) 7.917 10.113 ( 7.354 -2.355 0.000) 7.722 10.281 ( 2.025 -0.641 0.000) 2.124 10.299 ( 2.565 -2.074 0.000) 3.298 10.355 ( 11.432 -3.427 0.000) 11.935 10.421 ( 12.028 -8.789 0.000) 14.897 10.703 ( -2.077 9.591 0.000) 9.813 10.800 ( 3.018 2.129 0.000) 3.693 10.832 ( -0.460 3.454 0.000) 3.484 10.895 ( -0.122 -2.785 0.000) 2.788 10.928 ( -0.600 -1.997 0.000) 2.085 11.116 ( 0.158 -13.072 0.000) 13.073 12.851 ( 0.278 0.453 0.000) 0.532 12.856 ( 0.305 -0.019 0.000) 0.306 13.716 ( -4.845 0.943 0.000) 4.935 13.719 ( -4.754 0.740 0.000) 4.811 13.756 ( -5.069 5.561 0.000) 7.524 13.809 ( -3.842 6.759 0.000) 7.774 13.855 ( -4.917 -3.502 0.000) 6.037 13.950 ( -4.313 -6.196 0.000) 7.549 15.126 ( 0.391 5.599 0.000) 5.613 15.236 ( -0.544 -4.424 0.000) 4.457 15.359 ( -0.419 3.516 0.000) 3.541 15.397 ( -1.543 1.638 0.000) 2.250 15.519 ( 0.795 10.921 0.000) 10.950 15.595 ( 1.660 11.670 0.000) 11.788 15.755 ( 1.115 10.611 0.000) 10.670 15.800 ( -1.321 -14.409 0.000) 14.469 15.854 ( -1.245 8.269 0.000) 8.363 15.927 ( -0.457 -16.896 0.000) 16.902 16.154 ( -1.646 -5.675 0.000) 5.909 16.316 ( -1.149 -14.017 0.000) 14.064 17.418 ( 0.876 1.238 0.000) 1.516 17.446 ( 0.807 -1.406 0.000) 1.621 17.568 ( -8.502 0.351 0.000) 8.509 17.593 ( -7.054 -1.864 0.000) 7.296 18.777 ( 5.271 1.394 0.000) 5.452 18.817 ( 5.584 -2.261 0.000) 6.024 18.845 ( 3.115 1.911 0.000) 3.654 18.886 ( 3.843 -1.652 0.000) 4.183 19.025 ( 3.009 -0.039 0.000) 3.009 19.049 ( 3.244 -2.510 0.000) 4.101 19.093 ( -2.563 0.378 0.000) 2.590 19.110 ( -1.478 -1.254 0.000) 1.938 28.367 ( 0.609 3.954 0.000) 4.000 28.417 ( 0.605 -0.572 0.000) 0.833 28.662 ( -2.920 5.419 0.000) 6.155 28.689 ( -0.369 1.810 0.000) 1.847 28.717 ( -0.233 -0.658 0.000) 0.698 28.744 ( -1.995 -2.161 0.000) 2.941 28.989 ( 0.240 3.508 0.000) 3.516 29.039 ( -0.220 -1.284 0.000) 1.303 29.339 ( -6.460 3.839 0.000) 7.515 29.394 ( -5.867 -1.147 0.000) 5.978 29.718 ( 3.520 0.481 0.000) 3.553 29.752 ( 3.039 -2.157 0.000) 3.727 29.889 ( -3.640 3.720 0.000) 5.205 29.943 ( 2.366 0.669 0.000) 2.459 29.948 ( -2.646 -1.797 0.000) 3.199 29.970 ( 2.940 -1.583 0.000) 3.340 30.238 ( -8.413 4.967 0.000) 9.770 30.300 ( -11.052 0.400 0.000) 11.059 30.448 ( -7.651 4.123 0.000) 8.691 30.560 ( -14.770 -4.703 0.000) 15.501 31.043 ( -21.798 9.959 0.000) 23.966 31.258 ( -25.253 -10.073 0.000) 27.187 31.508 ( 1.982 9.184 0.000) 9.396 31.567 ( 3.176 4.567 0.000) 5.563 31.726 ( 3.950 2.343 0.000) 4.592 31.773 ( 5.502 -1.451 0.000) 5.690 32.383 ( -17.903 0.018 0.000) 17.903 32.421 ( -15.143 -2.812 0.000) 15.401 33.216 ( 37.754 -2.680 0.000) 37.849 33.310 ( 41.846 -12.302 0.000) 43.617 33.976 ( 15.012 4.292 0.000) 15.613 34.255 ( 12.670 -21.402 0.000) 24.871 ======================= Grid point 29 (18/40) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 21.332 14.761 0.000) 25.941 2.149 ( 18.925 -13.444 0.000) 23.215 2.768 ( 4.792 5.776 0.000) 7.505 2.864 ( 2.920 -2.855 0.000) 4.084 3.038 ( 4.803 5.650 0.000) 7.415 3.075 ( 4.386 2.716 0.000) 5.159 3.433 ( 15.932 11.069 0.000) 19.400 3.526 ( -1.495 5.099 0.000) 5.314 3.597 ( -1.572 2.301 0.000) 2.787 3.626 ( 9.185 -5.755 0.000) 10.839 3.744 ( 1.424 7.573 0.000) 7.706 3.797 ( 1.481 4.555 0.000) 4.789 3.926 ( 7.979 8.083 0.000) 11.358 3.969 ( 9.038 12.787 0.000) 15.659 4.056 ( 9.634 -2.703 0.000) 10.006 4.243 ( 9.708 -10.599 0.000) 14.373 4.363 ( -0.502 8.127 0.000) 8.142 4.484 ( 6.351 6.768 0.000) 9.282 4.512 ( -1.215 3.727 0.000) 3.920 4.513 ( -2.967 1.398 0.000) 3.279 4.533 ( -3.768 -3.064 0.000) 4.856 4.706 ( 4.805 -9.364 0.000) 10.525 4.819 ( -0.269 8.618 0.000) 8.622 4.945 ( 5.005 -3.669 0.000) 6.206 4.965 ( -0.689 3.978 0.000) 4.038 5.003 ( -0.344 0.029 0.000) 0.345 5.106 ( 4.757 9.926 0.000) 11.007 5.218 ( 3.962 9.959 0.000) 10.718 5.473 ( 5.434 0.950 0.000) 5.517 5.570 ( 3.647 3.641 0.000) 5.154 5.651 ( 7.245 4.600 0.000) 8.581 5.675 ( 6.703 1.404 0.000) 6.848 5.979 ( 18.296 18.835 0.000) 26.259 6.024 ( 4.657 9.186 0.000) 10.299 6.045 ( 4.499 19.246 0.000) 19.764 6.178 ( -2.261 0.318 0.000) 2.283 6.234 ( -3.376 10.898 0.000) 11.409 6.315 ( 24.599 4.041 0.000) 24.929 6.380 ( 20.695 3.961 0.000) 21.071 6.394 ( 1.942 -2.188 0.000) 2.926 6.493 ( 2.176 11.092 0.000) 11.304 6.508 ( 4.451 6.844 0.000) 8.164 6.646 ( -9.401 -1.732 0.000) 9.560 6.687 ( 5.068 -3.857 0.000) 6.369 7.166 ( 0.404 1.606 0.000) 1.656 7.253 ( 0.986 -4.561 0.000) 4.666 7.281 ( 5.212 2.098 0.000) 5.618 7.413 ( 7.454 -10.867 0.000) 13.177 7.637 ( 0.343 0.903 0.000) 0.966 7.676 ( -0.288 6.000 0.000) 6.006 7.708 ( 1.853 -3.322 0.000) 3.804 7.732 ( 2.169 2.233 0.000) 3.113 8.082 ( 3.351 -1.360 0.000) 3.617 8.146 ( 6.594 -7.952 0.000) 10.330 8.174 ( 6.450 10.400 0.000) 12.237 8.247 ( 5.565 7.185 0.000) 9.089 8.456 ( 1.056 19.698 0.000) 19.726 8.471 ( 5.177 15.625 0.000) 16.461 8.539 ( 1.028 5.928 0.000) 6.016 8.560 ( 5.397 13.770 0.000) 14.790 9.107 ( 1.936 -31.468 0.000) 31.527 9.161 ( 1.899 -32.572 0.000) 32.627 9.194 ( 0.936 -27.080 0.000) 27.096 9.290 ( 0.033 -30.628 0.000) 30.628 9.742 ( 0.730 7.709 0.000) 7.744 9.790 ( 1.577 2.400 0.000) 2.872 9.850 ( 2.095 -3.344 0.000) 3.946 9.972 ( 0.115 -10.229 0.000) 10.230 10.189 ( 2.127 2.265 0.000) 3.107 10.228 ( 3.123 -1.118 0.000) 3.317 10.337 ( 3.465 0.358 0.000) 3.483 10.378 ( 5.663 -3.409 0.000) 6.610 10.546 ( -0.026 2.112 0.000) 2.113 10.558 ( 5.230 -1.478 0.000) 5.435 10.665 ( -2.595 2.421 0.000) 3.549 10.805 ( -2.251 3.223 0.000) 3.931 10.836 ( -1.115 -9.343 0.000) 9.409 10.881 ( -1.318 -3.871 0.000) 4.089 10.953 ( 1.702 0.848 0.000) 1.902 11.123 ( -0.181 -11.002 0.000) 11.003 12.878 ( 2.961 0.629 0.000) 3.027 12.886 ( 3.605 -0.261 0.000) 3.614 13.611 ( -4.963 1.610 0.000) 5.217 13.620 ( -8.236 5.643 0.000) 9.984 13.622 ( -3.964 0.505 0.000) 3.997 13.698 ( -7.382 4.001 0.000) 8.397 13.729 ( -6.643 -1.064 0.000) 6.727 13.837 ( -6.472 -5.494 0.000) 8.490 15.141 ( 1.084 3.736 0.000) 3.890 15.228 ( -0.125 -4.078 0.000) 4.079 15.334 ( -2.179 1.623 0.000) 2.717 15.357 ( -2.222 -0.256 0.000) 2.237 15.569 ( 4.481 8.680 0.000) 9.768 15.646 ( 3.467 10.292 0.000) 10.860 15.779 ( -0.448 -10.570 0.000) 10.579 15.787 ( 1.942 9.574 0.000) 9.769 15.835 ( -0.574 10.784 0.000) 10.799 15.910 ( -1.102 -13.147 0.000) 13.193 16.104 ( -3.450 -5.501 0.000) 6.493 16.252 ( -5.453 -13.202 0.000) 14.284 17.405 ( -6.082 2.107 0.000) 6.437 17.438 ( 1.011 1.080 0.000) 1.479 17.463 ( -4.651 -3.336 0.000) 5.723 17.465 ( 0.807 -1.393 0.000) 1.610 18.900 ( 1.341 4.492 0.000) 4.688 18.906 ( 6.254 2.352 0.000) 6.682 18.919 ( 4.006 0.972 0.000) 4.122 18.972 ( 4.312 0.057 0.000) 4.312 19.042 ( -1.995 -1.004 0.000) 2.234 19.096 ( 1.505 -4.474 0.000) 4.721 19.102 ( 3.921 -4.711 0.000) 6.129 19.106 ( 1.821 -4.853 0.000) 5.184 28.382 ( 0.923 3.628 0.000) 3.744 28.435 ( 1.143 -1.042 0.000) 1.547 28.595 ( -3.514 4.739 0.000) 5.899 28.682 ( -4.114 -3.251 0.000) 5.243 28.687 ( 0.352 1.623 0.000) 1.661 28.716 ( 0.367 -0.870 0.000) 0.944 28.976 ( -2.126 3.278 0.000) 3.907 29.006 ( -3.404 0.391 0.000) 3.427 29.211 ( -5.558 2.894 0.000) 6.266 29.267 ( -5.696 -2.412 0.000) 6.186 29.633 ( -20.516 7.986 0.000) 22.016 29.752 ( -16.009 -3.718 0.000) 16.435 29.787 ( 3.061 0.991 0.000) 3.218 29.813 ( 2.996 -1.174 0.000) 3.217 30.009 ( 3.955 1.399 0.000) 4.195 30.039 ( 3.680 -1.277 0.000) 3.896 30.066 ( -4.407 4.783 0.000) 6.504 30.137 ( -3.853 -1.108 0.000) 4.009 30.261 ( -8.468 2.810 0.000) 8.922 30.324 ( -8.786 -2.694 0.000) 9.190 30.847 ( -1.655 3.058 0.000) 3.477 30.919 ( -7.085 -3.599 0.000) 7.947 31.545 ( 0.480 10.191 0.000) 10.203 31.643 ( 3.830 3.362 0.000) 5.096 31.810 ( 3.543 5.951 0.000) 6.926 31.871 ( 3.680 0.921 0.000) 3.793 31.966 ( -21.820 2.747 0.000) 21.992 32.077 ( -16.746 -5.102 0.000) 17.506 33.939 ( 32.081 -4.045 0.000) 32.335 34.063 ( 31.085 -16.587 0.000) 35.233 34.306 ( 16.183 2.144 0.000) 16.324 34.532 ( 13.223 -18.630 0.000) 22.846 ======================= Grid point 30 (19/40) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 21.626 12.264 0.000) 24.862 2.547 ( 19.208 -11.716 0.000) 22.500 2.826 ( -1.420 4.717 0.000) 4.926 2.910 ( 1.333 -2.905 0.000) 3.196 3.136 ( 5.371 4.270 0.000) 6.861 3.159 ( 4.968 3.184 0.000) 5.900 3.429 ( -7.163 5.384 0.000) 8.960 3.491 ( -7.975 3.470 0.000) 8.697 3.654 ( 7.436 5.387 0.000) 9.182 3.723 ( -1.243 3.409 0.000) 3.629 3.773 ( 5.588 -5.346 0.000) 7.734 3.828 ( 0.567 -1.776 0.000) 1.865 4.065 ( 2.070 10.175 0.000) 10.384 4.117 ( 8.872 10.225 0.000) 13.538 4.213 ( -8.470 -2.015 0.000) 8.706 4.239 ( 6.637 1.798 0.000) 6.877 4.297 ( -4.487 0.260 0.000) 4.494 4.338 ( -6.587 -0.966 0.000) 6.658 4.469 ( 0.073 2.522 0.000) 2.523 4.558 ( -3.683 -2.405 0.000) 4.398 4.625 ( 6.640 8.483 0.000) 10.773 4.812 ( 5.015 -7.945 0.000) 9.396 4.817 ( -0.522 9.718 0.000) 9.732 4.961 ( -1.690 -2.130 0.000) 2.719 4.984 ( 2.602 5.903 0.000) 6.451 5.092 ( 6.825 -4.302 0.000) 8.067 5.146 ( -2.880 8.841 0.000) 9.299 5.279 ( 0.648 -0.045 0.000) 0.649 5.521 ( 1.083 7.477 0.000) 7.555 5.637 ( 2.577 0.659 0.000) 2.660 5.642 ( -2.779 9.360 0.000) 9.764 5.697 ( -2.108 2.812 0.000) 3.514 6.086 ( -1.044 22.833 0.000) 22.857 6.123 ( 0.831 20.608 0.000) 20.625 6.251 ( 5.652 7.446 0.000) 9.348 6.305 ( 15.689 8.061 0.000) 17.639 6.327 ( 2.457 3.061 0.000) 3.925 6.416 ( 6.094 0.241 0.000) 6.098 6.479 ( 7.175 16.207 0.000) 17.725 6.592 ( 4.303 10.001 0.000) 10.887 6.674 ( 11.954 7.297 0.000) 14.005 6.757 ( 16.793 1.017 0.000) 16.824 6.895 ( 12.005 6.178 0.000) 13.501 7.023 ( 16.375 -3.693 0.000) 16.786 7.164 ( 0.670 3.990 0.000) 4.046 7.308 ( 6.464 -9.126 0.000) 11.183 7.311 ( -2.526 5.939 0.000) 6.454 7.478 ( -1.031 -10.641 0.000) 10.691 7.630 ( -0.562 1.277 0.000) 1.395 7.643 ( -2.758 8.028 0.000) 8.488 7.721 ( 0.225 -3.090 0.000) 3.099 7.784 ( 1.345 -4.497 0.000) 4.694 8.195 ( 10.078 -0.547 0.000) 10.092 8.291 ( 9.851 -8.874 0.000) 13.258 8.353 ( 9.201 5.016 0.000) 10.479 8.393 ( 7.457 6.851 0.000) 10.126 8.539 ( 6.050 14.068 0.000) 15.314 8.582 ( 5.806 11.715 0.000) 13.074 8.609 ( 6.035 5.685 0.000) 8.291 8.680 ( 6.229 4.194 0.000) 7.509 9.152 ( 2.293 -27.410 0.000) 27.506 9.210 ( 0.119 -26.598 0.000) 26.598 9.231 ( 4.798 -30.696 0.000) 31.068 9.297 ( 0.903 -29.336 0.000) 29.350 9.692 ( -4.480 8.034 0.000) 9.198 9.777 ( -4.114 3.585 0.000) 5.457 9.870 ( -1.071 -4.770 0.000) 4.889 9.912 ( -5.535 -10.305 0.000) 11.697 10.151 ( -3.388 3.601 0.000) 4.944 10.234 ( -0.388 -3.754 0.000) 3.774 10.438 ( 6.230 3.113 0.000) 6.965 10.452 ( -9.534 1.481 0.000) 9.648 10.495 ( -9.884 -2.346 0.000) 10.158 10.518 ( 7.936 -3.689 0.000) 8.751 10.624 ( -1.632 4.966 0.000) 5.227 10.762 ( -1.177 3.868 0.000) 4.043 10.790 ( -2.881 -7.550 0.000) 8.081 10.862 ( 0.246 -5.321 0.000) 5.327 10.886 ( -7.262 3.498 0.000) 8.061 11.054 ( -6.851 -9.262 0.000) 11.521 12.995 ( 8.809 1.438 0.000) 8.925 13.022 ( 9.833 -1.219 0.000) 9.908 13.432 ( -10.435 4.958 0.000) 11.553 13.505 ( -11.457 -0.995 0.000) 11.500 13.541 ( -1.700 3.092 0.000) 3.529 13.580 ( -0.155 -0.620 0.000) 0.639 13.616 ( -4.706 3.639 0.000) 5.949 13.708 ( -5.910 -4.053 0.000) 7.167 15.171 ( 1.999 2.028 0.000) 2.847 15.235 ( 0.908 -3.605 0.000) 3.717 15.280 ( -2.995 1.038 0.000) 3.170 15.310 ( -2.445 -1.587 0.000) 2.915 15.692 ( 6.893 4.400 0.000) 8.177 15.733 ( 5.173 4.828 0.000) 7.076 15.796 ( 2.684 -3.632 0.000) 4.516 15.815 ( -0.603 9.751 0.000) 9.770 15.831 ( 0.984 6.641 0.000) 6.714 15.889 ( -0.822 -7.373 0.000) 7.419 16.014 ( -5.443 -4.182 0.000) 6.864 16.103 ( -8.986 -9.278 0.000) 12.917 17.358 ( 1.148 2.307 0.000) 2.577 17.422 ( 0.146 -3.723 0.000) 3.725 17.451 ( 0.074 0.395 0.000) 0.402 17.466 ( -1.036 -0.967 0.000) 1.417 18.903 ( -0.095 5.807 0.000) 5.807 18.939 ( -0.631 4.927 0.000) 4.967 19.024 ( 0.564 0.596 0.000) 0.821 19.026 ( 4.317 2.318 0.000) 4.900 19.050 ( 2.739 -2.039 0.000) 3.415 19.092 ( -1.406 -5.343 0.000) 5.525 19.167 ( 3.175 -6.878 0.000) 7.575 19.181 ( 2.955 -7.744 0.000) 8.289 28.408 ( 1.820 3.328 0.000) 3.793 28.464 ( 1.765 -1.596 0.000) 2.380 28.528 ( -3.163 3.175 0.000) 4.482 28.587 ( -4.975 -2.131 0.000) 5.412 28.707 ( 1.720 1.647 0.000) 2.381 28.739 ( 2.095 -1.106 0.000) 2.369 28.879 ( -6.735 3.804 0.000) 7.735 28.917 ( -5.227 0.339 0.000) 5.238 29.136 ( -1.581 2.857 0.000) 3.265 29.199 ( -0.613 -3.075 0.000) 3.135 29.300 ( -11.163 6.997 0.000) 13.174 29.440 ( -13.103 -6.094 0.000) 14.451 29.840 ( 2.413 1.554 0.000) 2.870 29.873 ( 3.041 -1.283 0.000) 3.300 29.978 ( -4.892 3.841 0.000) 6.219 30.048 ( -5.766 -2.426 0.000) 6.256 30.089 ( 3.707 1.248 0.000) 3.912 30.108 ( 2.964 -0.409 0.000) 2.992 30.170 ( -1.423 1.916 0.000) 2.387 30.204 ( -3.011 -1.236 0.000) 3.255 30.907 ( 7.170 1.364 0.000) 7.299 30.933 ( 6.951 -1.119 0.000) 7.041 31.426 ( -13.327 5.607 0.000) 14.458 31.506 ( -19.173 -2.145 0.000) 19.293 31.756 ( 3.178 9.781 0.000) 10.284 31.850 ( 0.294 7.771 0.000) 7.776 31.876 ( -2.009 -1.285 0.000) 2.385 31.912 ( 0.374 2.476 0.000) 2.505 34.456 ( 18.671 -5.962 0.000) 19.599 34.536 ( 16.360 -14.105 0.000) 21.601 34.576 ( 9.763 -1.218 0.000) 9.839 34.734 ( 6.026 -15.687 0.000) 16.804 ======================= Grid point 31 (20/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( -14.349 9.402 0.000) 17.155 2.661 ( 14.349 9.402 0.000) 17.155 2.848 ( -9.245 -7.996 0.000) 12.224 2.848 ( 9.245 -7.996 0.000) 12.224 3.268 ( -8.001 4.722 0.000) 9.291 3.268 ( 8.001 4.722 0.000) 9.291 3.309 ( -9.264 2.669 0.000) 9.641 3.309 ( 9.264 2.669 0.000) 9.641 3.723 ( -0.374 2.537 0.000) 2.565 3.723 ( 0.374 2.537 0.000) 2.565 3.831 ( -0.570 -6.071 0.000) 6.098 3.831 ( 0.570 -6.071 0.000) 6.098 4.104 ( -4.055 9.714 0.000) 10.526 4.104 ( 4.055 9.714 0.000) 10.526 4.169 ( -4.240 3.663 0.000) 5.603 4.169 ( 4.240 3.663 0.000) 5.603 4.387 ( -7.714 1.800 0.000) 7.921 4.387 ( 7.714 1.800 0.000) 7.921 4.434 ( -7.701 -0.597 0.000) 7.724 4.434 ( 7.701 -0.597 0.000) 7.724 4.750 ( -5.367 6.611 0.000) 8.515 4.750 ( 5.367 6.611 0.000) 8.515 4.902 ( -4.120 -6.103 0.000) 7.364 4.902 ( 4.120 -6.103 0.000) 7.364 5.058 ( -4.411 9.650 0.000) 10.611 5.058 ( 4.411 9.650 0.000) 10.611 5.222 ( -5.483 -5.446 0.000) 7.728 5.222 ( 5.483 -5.446 0.000) 7.728 5.575 ( -3.837 11.223 0.000) 11.861 5.575 ( 3.837 11.223 0.000) 11.861 5.665 ( -0.847 1.788 0.000) 1.978 5.665 ( 0.847 1.788 0.000) 1.978 6.098 ( -1.779 22.955 0.000) 23.024 6.098 ( 1.779 22.955 0.000) 23.024 6.284 ( -1.170 6.007 0.000) 6.120 6.284 ( 1.170 6.007 0.000) 6.120 6.569 ( -3.027 7.335 0.000) 7.935 6.569 ( 3.027 7.335 0.000) 7.935 6.589 ( -7.189 5.705 0.000) 9.178 6.589 ( 7.189 5.705 0.000) 9.178 6.896 ( -6.608 12.802 0.000) 14.407 6.896 ( 6.608 12.802 0.000) 14.407 7.055 ( -10.462 0.119 0.000) 10.463 7.055 ( 10.462 0.119 0.000) 10.463 7.217 ( -4.853 7.711 0.000) 9.111 7.217 ( 4.853 7.711 0.000) 9.111 7.428 ( -3.341 -13.445 0.000) 13.854 7.428 ( 3.341 -13.445 0.000) 13.854 7.613 ( -0.545 5.295 0.000) 5.323 7.613 ( 0.545 5.295 0.000) 5.323 7.751 ( -2.894 -5.376 0.000) 6.106 7.751 ( 2.894 -5.376 0.000) 6.106 8.405 ( -5.415 4.810 0.000) 7.243 8.405 ( 5.415 4.810 0.000) 7.243 8.456 ( -2.737 -4.377 0.000) 5.162 8.456 ( 2.737 -4.377 0.000) 5.162 8.650 ( -2.363 12.254 0.000) 12.480 8.650 ( 2.363 12.254 0.000) 12.480 8.739 ( -3.221 1.116 0.000) 3.409 8.739 ( 3.221 1.116 0.000) 3.409 9.189 ( -1.535 -24.930 0.000) 24.977 9.189 ( 1.535 -24.930 0.000) 24.977 9.314 ( -1.310 -30.306 0.000) 30.334 9.314 ( 1.310 -30.306 0.000) 30.334 9.659 ( -3.634 5.338 0.000) 6.458 9.659 ( 3.634 5.338 0.000) 6.458 9.820 ( -0.308 -8.725 0.000) 8.731 9.820 ( 0.308 -8.725 0.000) 8.731 10.203 ( -9.868 4.626 0.000) 10.899 10.203 ( 9.868 4.626 0.000) 10.899 10.312 ( -7.967 -4.300 0.000) 9.053 10.312 ( 7.967 -4.300 0.000) 9.053 10.557 ( -4.960 4.815 0.000) 6.913 10.557 ( 4.960 4.815 0.000) 6.913 10.684 ( -8.161 -5.331 0.000) 9.748 10.684 ( 8.161 -5.331 0.000) 9.748 10.775 ( -2.411 4.942 0.000) 5.499 10.775 ( 2.411 4.942 0.000) 5.499 10.914 ( -5.289 -7.168 0.000) 8.908 10.914 ( 5.289 -7.168 0.000) 8.908 13.208 ( -11.524 3.035 0.000) 11.917 13.208 ( 11.524 3.035 0.000) 11.917 13.257 ( -12.736 -1.585 0.000) 12.835 13.257 ( 12.736 -1.585 0.000) 12.835 13.546 ( -2.101 4.063 0.000) 4.574 13.546 ( 2.101 4.063 0.000) 4.574 13.613 ( -3.361 -2.190 0.000) 4.011 13.613 ( 3.361 -2.190 0.000) 4.011 15.220 ( -2.812 1.129 0.000) 3.030 15.220 ( 2.812 1.129 0.000) 3.030 15.264 ( -1.943 -2.748 0.000) 3.366 15.264 ( 1.943 -2.748 0.000) 3.366 15.780 ( -2.516 5.352 0.000) 5.914 15.780 ( 2.516 5.352 0.000) 5.914 15.841 ( -1.661 1.476 0.000) 2.222 15.841 ( 1.661 1.476 0.000) 2.222 15.897 ( -5.509 -1.150 0.000) 5.628 15.897 ( 5.509 -1.150 0.000) 5.628 15.918 ( -7.766 -4.352 0.000) 8.902 15.918 ( 7.766 -4.352 0.000) 8.902 17.415 ( -3.444 0.685 0.000) 3.511 17.415 ( 3.444 0.685 0.000) 3.511 17.441 ( -1.162 -1.739 0.000) 2.091 17.441 ( 1.162 -1.739 0.000) 2.091 18.915 ( -1.229 5.886 0.000) 6.013 18.915 ( 1.229 5.886 0.000) 6.013 19.052 ( -1.974 -1.375 0.000) 2.406 19.052 ( 1.974 -1.375 0.000) 2.406 19.076 ( -0.394 -1.139 0.000) 1.205 19.076 ( 0.394 -1.139 0.000) 1.205 19.206 ( -0.465 -7.620 0.000) 7.634 19.206 ( 0.465 -7.620 0.000) 7.634 28.461 ( -3.416 2.744 0.000) 4.382 28.461 ( 3.416 2.744 0.000) 4.382 28.507 ( -2.722 -1.253 0.000) 2.996 28.507 ( 2.722 -1.253 0.000) 2.996 28.764 ( -4.198 2.671 0.000) 4.976 28.764 ( 4.198 2.671 0.000) 4.976 28.808 ( -4.838 -1.115 0.000) 4.965 28.808 ( 4.838 -1.115 0.000) 4.965 29.157 ( -3.822 4.188 0.000) 5.670 29.157 ( 3.822 4.188 0.000) 5.670 29.251 ( -5.873 -4.538 0.000) 7.422 29.251 ( 5.873 -4.538 0.000) 7.422 29.894 ( -3.247 2.535 0.000) 4.120 29.894 ( 3.247 2.535 0.000) 4.120 29.943 ( -4.273 -1.859 0.000) 4.660 29.943 ( 4.273 -1.859 0.000) 4.660 30.146 ( -1.761 1.027 0.000) 2.039 30.146 ( 1.761 1.027 0.000) 2.039 30.158 ( -2.243 -0.067 0.000) 2.244 30.158 ( 2.243 -0.067 0.000) 2.244 31.125 ( -14.135 2.102 0.000) 14.291 31.125 ( 14.135 2.102 0.000) 14.291 31.157 ( -14.769 -1.032 0.000) 14.805 31.157 ( 14.769 -1.032 0.000) 14.805 31.824 ( -2.726 8.625 0.000) 9.046 31.824 ( 2.726 8.625 0.000) 9.046 31.894 ( -1.754 2.378 0.000) 2.955 31.894 ( 1.754 2.378 0.000) 2.955 34.662 ( -2.089 -5.162 0.000) 5.569 34.662 ( 2.089 -5.162 0.000) 5.569 34.747 ( -5.022 -13.091 0.000) 14.022 34.747 ( 5.023 -13.091 0.000) 14.022 ======================= Grid point 63 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 0.000 20.963) 20.963 0.643 ( 0.000 0.000 26.106) 26.106 0.941 ( 0.000 0.000 -17.922) 17.922 0.961 ( 0.000 0.000 23.086) 23.086 1.366 ( 0.000 0.000 4.094) 4.094 1.663 ( 0.000 0.000 10.965) 10.965 1.860 ( 0.000 0.000 -6.020) 6.020 2.160 ( 0.000 0.000 -37.812) 37.812 2.448 ( 0.000 0.000 7.592) 7.592 2.466 ( 0.000 0.000 6.502) 6.502 2.614 ( 0.000 0.000 -7.138) 7.138 2.659 ( 0.000 0.000 -9.305) 9.305 3.052 ( 0.000 0.000 7.466) 7.466 3.436 ( 0.000 0.000 -20.286) 20.286 3.543 ( 0.000 0.000 4.041) 4.041 3.579 ( 0.000 0.000 0.681) 0.681 4.144 ( 0.000 0.000 6.425) 6.425 4.181 ( 0.000 0.000 -0.867) 0.867 4.201 ( 0.000 0.000 -2.701) 2.701 4.294 ( 0.000 0.000 -8.691) 8.691 4.491 ( 0.000 0.000 16.608) 16.608 4.595 ( 0.000 0.000 -2.008) 2.008 4.696 ( 0.000 0.000 1.635) 1.635 4.770 ( 0.000 0.000 6.860) 6.860 4.798 ( 0.000 0.000 0.989) 0.989 4.960 ( 0.000 0.000 -8.348) 8.348 5.005 ( 0.000 0.000 0.363) 0.363 5.041 ( 0.000 0.000 -2.732) 2.732 5.109 ( 0.000 0.000 0.603) 0.603 5.140 ( 0.000 0.000 -2.021) 2.021 5.226 ( 0.000 0.000 8.297) 8.297 5.436 ( 0.000 0.000 -8.302) 8.302 5.678 ( 0.000 0.000 7.560) 7.560 5.780 ( 0.000 0.000 3.333) 3.333 5.837 ( 0.000 0.000 -1.608) 1.608 5.876 ( 0.000 0.000 -7.764) 7.764 5.893 ( 0.000 0.000 0.769) 0.769 5.915 ( 0.000 0.000 -1.106) 1.106 6.046 ( 0.000 0.000 4.236) 4.236 6.063 ( 0.000 0.000 24.774) 24.774 6.143 ( 0.000 0.000 -3.746) 3.746 6.298 ( 0.000 0.000 2.414) 2.414 6.342 ( 0.000 0.000 -1.338) 1.338 6.431 ( 0.000 0.000 -8.740) 8.740 6.438 ( 0.000 0.000 9.208) 9.208 6.539 ( 0.000 0.000 1.383) 1.383 6.574 ( 0.000 0.000 -1.435) 1.435 6.710 ( 0.000 0.000 -7.478) 7.478 7.174 ( 0.000 0.000 -3.637) 3.637 7.220 ( 0.000 0.000 -4.476) 4.476 7.450 ( 0.000 0.000 6.070) 6.070 7.485 ( 0.000 0.000 1.470) 1.470 7.624 ( 0.000 0.000 -5.462) 5.462 7.674 ( 0.000 0.000 -7.420) 7.420 8.644 ( 0.000 0.000 1.020) 1.020 8.673 ( 0.000 0.000 -1.254) 1.254 8.717 ( 0.000 0.000 9.373) 9.373 8.998 ( 0.000 0.000 0.752) 0.752 9.014 ( 0.000 0.000 -0.532) 0.532 9.043 ( 0.000 0.000 -17.852) 17.852 9.361 ( 0.000 0.000 0.513) 0.513 9.378 ( 0.000 0.000 -0.953) 0.953 9.722 ( 0.000 0.000 6.691) 6.691 9.863 ( 0.000 0.000 -4.736) 4.736 10.016 ( 0.000 0.000 1.834) 1.834 10.046 ( 0.000 0.000 3.138) 3.138 10.089 ( 0.000 0.000 -4.732) 4.732 10.092 ( 0.000 0.000 -1.072) 1.072 10.360 ( 0.000 0.000 1.142) 1.142 10.382 ( 0.000 0.000 0.087) 0.087 10.484 ( 0.000 0.000 9.540) 9.540 10.599 ( 0.000 0.000 0.510) 0.510 10.615 ( 0.000 0.000 -0.770) 0.770 10.659 ( 0.000 0.000 -3.164) 3.164 10.715 ( 0.000 0.000 1.750) 1.750 10.835 ( 0.000 0.000 -10.143) 10.143 11.163 ( 0.000 0.000 32.780) 32.780 11.386 ( 0.000 0.000 8.867) 8.867 11.546 ( 0.000 0.000 -4.905) 4.905 11.868 ( 0.000 0.000 -25.543) 25.543 12.816 ( 0.000 0.000 0.197) 0.197 12.818 ( 0.000 0.000 0.109) 0.109 13.504 ( 0.000 0.000 0.182) 0.182 13.518 ( 0.000 0.000 -1.039) 1.039 13.691 ( 0.000 0.000 2.467) 2.467 13.711 ( 0.000 0.000 1.149) 1.149 14.237 ( 0.000 0.000 -0.723) 0.723 14.239 ( 0.000 0.000 -0.752) 0.752 14.838 ( 0.000 0.000 0.736) 0.736 14.862 ( 0.000 0.000 -1.224) 1.224 14.934 ( 0.000 0.000 1.213) 1.213 14.957 ( 0.000 0.000 -0.739) 0.739 15.378 ( 0.000 0.000 0.391) 0.391 15.382 ( 0.000 0.000 0.137) 0.137 15.556 ( 0.000 0.000 1.959) 1.959 15.607 ( 0.000 0.000 -2.011) 2.011 16.508 ( 0.000 0.000 2.448) 2.448 16.584 ( 0.000 0.000 -4.049) 4.049 16.781 ( 0.000 0.000 3.815) 3.815 16.851 ( 0.000 0.000 -2.202) 2.202 17.449 ( 0.000 0.000 0.986) 0.986 17.472 ( 0.000 0.000 -0.839) 0.839 17.750 ( 0.000 0.000 0.745) 0.745 17.773 ( 0.000 0.000 -1.086) 1.086 18.717 ( 0.000 0.000 1.376) 1.376 18.755 ( 0.000 0.000 -1.814) 1.814 18.810 ( 0.000 0.000 0.344) 0.344 18.846 ( 0.000 0.000 -3.331) 3.331 19.061 ( 0.000 0.000 2.840) 2.840 19.136 ( 0.000 0.000 -3.620) 3.620 19.203 ( 0.000 0.000 4.831) 4.831 19.275 ( 0.000 0.000 -1.006) 1.006 28.212 ( 0.000 0.000 0.147) 0.147 28.216 ( 0.000 0.000 -0.178) 0.178 28.288 ( 0.000 0.000 0.304) 0.304 28.295 ( 0.000 0.000 -0.276) 0.276 28.644 ( 0.000 0.000 2.248) 2.248 28.686 ( 0.000 0.000 -1.078) 1.078 28.758 ( 0.000 0.000 1.102) 1.102 28.786 ( 0.000 0.000 -1.117) 1.117 29.039 ( 0.000 0.000 -0.117) 0.117 29.064 ( 0.000 0.000 -2.042) 2.042 29.789 ( 0.000 0.000 1.025) 1.025 29.796 ( 0.000 0.000 0.271) 0.271 29.878 ( 0.000 0.000 1.452) 1.452 29.922 ( 0.000 0.000 -2.103) 2.103 29.940 ( 0.000 0.000 2.026) 2.026 29.989 ( 0.000 0.000 -1.787) 1.787 30.112 ( 0.000 0.000 2.196) 2.196 30.158 ( 0.000 0.000 -1.548) 1.548 30.544 ( 0.000 0.000 5.085) 5.085 30.689 ( 0.000 0.000 -6.691) 6.691 30.910 ( 0.000 0.000 1.499) 1.499 30.944 ( 0.000 0.000 -1.013) 1.013 31.636 ( 0.000 0.000 0.377) 0.377 31.645 ( 0.000 0.000 -0.336) 0.336 32.375 ( 0.000 0.000 5.431) 5.431 32.503 ( 0.000 0.000 -4.793) 4.793 32.646 ( 0.000 0.000 0.156) 0.156 32.659 ( 0.000 0.000 -0.984) 0.984 32.752 ( 0.000 0.000 2.185) 2.185 32.795 ( 0.000 0.000 -1.421) 1.421 35.564 ( 0.000 0.000 0.115) 0.115 35.567 ( 0.000 0.000 -0.098) 0.098 ======================= Grid point 64 (22/40) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 31.771 0.000 10.934) 33.599 1.126 ( 14.087 0.000 35.523) 38.214 1.208 ( 22.976 0.000 -13.070) 26.434 1.760 ( 63.083 0.000 -0.671) 63.087 1.785 ( 11.383 0.000 9.660) 14.929 1.967 ( 9.882 0.000 -5.861) 11.490 2.023 ( 52.122 0.000 -10.267) 53.124 2.208 ( 11.993 0.000 -27.642) 30.131 2.528 ( 5.922 0.000 6.511) 8.802 2.720 ( 5.662 0.000 -9.325) 10.910 2.838 ( 32.483 0.000 6.235) 33.076 2.970 ( 18.120 0.000 -2.400) 18.279 3.147 ( 19.707 0.000 2.860) 19.914 3.464 ( 6.250 0.000 -19.605) 20.577 3.465 ( -7.689 0.000 3.559) 8.473 3.497 ( -7.386 0.000 0.668) 7.416 4.122 ( -5.872 0.000 0.526) 5.895 4.147 ( 1.862 0.000 6.271) 6.541 4.177 ( -2.329 0.000 -4.241) 4.838 4.287 ( 0.947 0.000 -5.768) 5.845 4.488 ( 0.998 0.000 17.323) 17.352 4.665 ( -10.856 0.000 8.673) 13.895 4.725 ( 8.377 0.000 -4.859) 9.684 4.760 ( 6.491 0.000 3.614) 7.429 4.858 ( 5.017 0.000 -1.619) 5.272 4.860 ( -10.976 0.000 -6.652) 12.834 5.062 ( -15.314 0.000 2.820) 15.572 5.071 ( 9.639 0.000 0.707) 9.665 5.119 ( 7.608 0.000 -2.842) 8.122 5.145 ( -21.809 0.000 -2.143) 21.914 5.272 ( 12.660 0.000 5.702) 13.884 5.314 ( 11.313 0.000 1.618) 11.428 5.417 ( -23.108 0.000 2.464) 23.239 5.499 ( -20.767 0.000 -3.890) 21.128 5.653 ( -15.004 0.000 0.277) 15.006 5.698 ( -13.744 0.000 -2.551) 13.978 5.796 ( 12.349 0.000 5.705) 13.603 5.921 ( 8.180 0.000 -2.322) 8.503 6.080 ( 4.670 0.000 17.677) 18.283 6.132 ( 0.876 0.000 7.589) 7.639 6.280 ( 0.471 0.000 -4.638) 4.662 6.346 ( -3.393 0.000 0.154) 3.396 6.448 ( -2.678 0.000 -0.215) 2.686 6.595 ( 22.280 0.000 2.307) 22.399 6.626 ( -8.952 0.000 -7.212) 11.496 6.650 ( 21.312 0.000 -2.192) 21.424 6.806 ( 20.480 0.000 0.949) 20.502 6.827 ( 20.657 0.000 -0.721) 20.669 7.177 ( 1.852 0.000 -3.219) 3.713 7.240 ( 1.497 0.000 -5.032) 5.250 7.458 ( 2.967 0.000 1.903) 3.525 7.629 ( 6.209 0.000 -10.445) 12.151 7.656 ( 7.174 0.000 5.798) 9.224 7.880 ( 10.813 0.000 -12.349) 16.413 8.556 ( -10.834 0.000 12.354) 16.432 8.687 ( 4.169 0.000 1.137) 4.321 8.721 ( 4.844 0.000 -1.572) 5.093 8.894 ( -11.118 0.000 -15.811) 19.329 9.027 ( 2.959 0.000 1.725) 3.425 9.065 ( 4.627 0.000 -1.355) 4.821 9.400 ( 1.490 0.000 -2.402) 2.827 9.441 ( 5.894 0.000 -8.099) 10.016 9.818 ( 5.915 0.000 8.145) 10.067 9.978 ( 5.585 0.000 -4.947) 7.461 10.025 ( 0.946 0.000 2.042) 2.251 10.102 ( 1.241 0.000 -4.751) 4.910 10.114 ( 1.982 0.000 0.786) 2.132 10.133 ( 6.434 0.000 -1.409) 6.587 10.354 ( -0.529 0.000 2.052) 2.119 10.385 ( 0.206 0.000 -0.470) 0.513 10.501 ( 1.475 0.000 8.347) 8.477 10.607 ( 0.657 0.000 0.784) 1.023 10.612 ( -0.019 0.000 -1.028) 1.029 10.675 ( 1.284 0.000 -2.179) 2.529 10.724 ( 1.134 0.000 1.180) 1.637 10.833 ( -0.072 0.000 -9.886) 9.886 11.331 ( 12.822 0.000 34.573) 36.874 11.362 ( -2.364 0.000 8.793) 9.105 11.520 ( -2.575 0.000 -4.842) 5.484 12.026 ( 2.835 0.000 -20.647) 20.840 12.808 ( -0.398 0.000 0.044) 0.401 12.842 ( 1.961 0.000 -5.358) 5.706 13.460 ( -3.867 0.000 0.856) 3.961 13.488 ( -3.354 0.000 -1.126) 3.538 13.606 ( -7.578 0.000 1.054) 7.650 13.633 ( -6.889 0.000 -0.079) 6.889 14.108 ( -9.544 0.000 4.445) 10.528 14.176 ( -6.425 0.000 -1.830) 6.680 14.904 ( 6.408 0.000 0.801) 6.457 14.929 ( 6.604 0.000 -1.328) 6.737 15.009 ( 7.285 0.000 1.331) 7.406 15.034 ( 7.508 0.000 -0.815) 7.552 15.350 ( -1.407 0.000 1.799) 2.284 15.398 ( -0.981 0.000 -1.933) 2.167 15.483 ( -2.330 0.000 7.232) 7.598 15.604 ( -1.875 0.000 -2.407) 3.051 16.447 ( -5.982 0.000 2.409) 6.449 16.522 ( -6.099 0.000 -3.992) 7.289 16.717 ( -6.353 0.000 3.768) 7.386 16.786 ( -6.442 0.000 -2.174) 6.799 17.392 ( -3.009 0.000 2.564) 3.953 17.464 ( -2.576 0.000 -2.840) 3.834 17.595 ( -9.817 0.000 0.946) 9.862 17.654 ( -5.079 0.000 -4.081) 6.516 18.693 ( 1.233 0.000 -1.112) 1.661 18.728 ( -1.238 0.000 -3.303) 3.528 18.847 ( -0.966 0.000 -0.192) 0.985 18.886 ( -0.980 0.000 -2.888) 3.050 19.173 ( 5.830 0.000 2.566) 6.369 19.227 ( 6.492 0.000 -2.191) 6.852 19.391 ( 13.223 0.000 2.399) 13.439 19.516 ( 17.314 0.000 -11.528) 20.801 28.227 ( 1.510 0.000 0.194) 1.523 28.233 ( 1.631 0.000 -0.244) 1.649 28.307 ( 1.839 0.000 0.392) 1.880 28.316 ( 2.001 0.000 -0.343) 2.030 28.635 ( -0.739 0.000 2.307) 2.423 28.682 ( -0.381 0.000 -1.443) 1.492 28.757 ( -0.730 0.000 1.189) 1.396 28.765 ( -1.289 0.000 0.972) 1.614 29.040 ( 0.347 0.000 -0.043) 0.350 29.065 ( 0.421 0.000 -1.867) 1.914 29.785 ( -0.639 0.000 4.534) 4.579 29.819 ( 1.838 0.000 -0.132) 1.842 29.863 ( -1.455 0.000 1.390) 2.013 29.904 ( -1.652 0.000 -2.006) 2.599 29.928 ( -1.405 0.000 2.263) 2.664 29.981 ( -1.291 0.000 -1.703) 2.137 30.088 ( -2.289 0.000 2.081) 3.094 30.131 ( -2.526 0.000 -1.468) 2.922 30.500 ( -10.159 0.000 12.130) 15.822 30.592 ( -24.502 0.000 16.474) 29.525 30.756 ( -19.421 0.000 18.022) 26.495 30.928 ( 1.294 0.000 1.667) 2.110 30.998 ( -2.317 0.000 1.247) 2.632 31.442 ( -36.637 0.000 -15.095) 39.624 31.649 ( -4.974 0.000 -0.109) 4.975 31.673 ( -12.524 0.000 -3.447) 12.989 32.487 ( -15.698 0.000 0.875) 15.723 32.505 ( -13.561 0.000 -0.616) 13.575 33.760 ( 47.741 0.000 4.915) 47.993 33.984 ( 41.359 0.000 -15.302) 44.099 35.629 ( 5.670 0.000 1.547) 5.877 35.720 ( 8.808 0.000 -7.631) 11.654 ======================= Grid point 65 (23/40) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 17.249 0.000 20.515) 26.804 1.563 ( 30.008 0.000 5.995) 30.601 1.721 ( 25.415 0.000 -6.943) 26.347 2.064 ( 14.783 0.000 6.516) 16.155 2.179 ( 3.317 0.000 -40.103) 40.240 2.207 ( 12.414 0.000 -5.336) 13.512 2.682 ( 8.724 0.000 5.709) 10.426 2.854 ( 6.562 0.000 -8.732) 10.922 2.915 ( 30.195 0.000 0.672) 30.202 2.978 ( 17.123 0.000 -4.296) 17.654 3.281 ( -8.257 0.000 3.656) 9.030 3.331 ( -7.391 0.000 -0.664) 7.421 3.358 ( 44.153 0.000 8.728) 45.007 3.540 ( 36.544 0.000 -0.441) 36.547 3.732 ( 24.184 0.000 -6.508) 25.044 3.779 ( 25.344 0.000 -13.043) 28.504 3.951 ( -11.429 0.000 3.495) 11.951 4.057 ( -12.221 0.000 -5.507) 13.404 4.260 ( 9.271 0.000 8.355) 12.480 4.365 ( 5.924 0.000 1.677) 6.157 4.390 ( -12.671 0.000 6.551) 14.264 4.519 ( -17.850 0.000 -4.454) 18.398 4.533 ( 4.402 0.000 11.963) 12.748 4.684 ( -17.870 0.000 4.339) 18.389 4.753 ( -2.108 0.000 -4.765) 5.210 4.794 ( -18.625 0.000 -4.767) 19.226 4.986 ( -18.559 0.000 5.110) 19.250 4.997 ( 12.469 0.000 3.520) 12.957 5.043 ( 7.100 0.000 -0.409) 7.112 5.089 ( -17.146 0.000 -2.249) 17.293 5.222 ( 4.491 0.000 0.240) 4.497 5.271 ( 12.360 0.000 -3.631) 12.883 5.411 ( -10.051 0.000 -1.510) 10.164 5.458 ( -11.035 0.000 -3.707) 11.641 5.471 ( 6.865 0.000 14.562) 16.099 5.596 ( 15.099 0.000 2.803) 15.357 5.964 ( 1.945 0.000 5.941) 6.251 6.095 ( -2.930 0.000 6.404) 7.042 6.172 ( 2.414 0.000 -9.228) 9.539 6.212 ( -5.122 0.000 -3.262) 6.073 6.367 ( 10.505 0.000 1.317) 10.587 6.408 ( 17.508 0.000 1.664) 17.587 6.443 ( 6.195 0.000 1.181) 6.307 6.507 ( 10.110 0.000 -1.193) 10.180 7.017 ( 18.157 0.000 1.394) 18.211 7.060 ( 17.724 0.000 -2.164) 17.856 7.186 ( 15.855 0.000 1.209) 15.901 7.207 ( 15.535 0.000 -0.555) 15.545 7.210 ( 1.104 0.000 1.378) 1.766 7.290 ( 2.742 0.000 -1.988) 3.387 7.555 ( 6.714 0.000 -0.815) 6.763 7.715 ( 3.913 0.000 -12.102) 12.719 7.875 ( 14.704 0.000 9.417) 17.461 8.115 ( 15.957 0.000 -10.325) 19.006 8.361 ( -7.939 0.000 12.243) 14.592 8.681 ( -8.960 0.000 -13.566) 16.258 8.802 ( 6.902 0.000 1.782) 7.128 8.859 ( 8.286 0.000 -3.015) 8.818 9.107 ( 4.704 0.000 3.550) 5.893 9.180 ( 6.161 0.000 -2.476) 6.640 9.423 ( 1.182 0.000 0.456) 1.267 9.564 ( 5.166 0.000 -11.385) 12.502 9.886 ( 0.950 0.000 6.907) 6.972 10.028 ( -0.388 0.000 -3.771) 3.791 10.055 ( 2.114 0.000 2.465) 3.248 10.126 ( -1.201 0.000 3.273) 3.487 10.136 ( 2.095 0.000 -4.465) 4.932 10.231 ( 1.354 0.000 -6.440) 6.581 10.340 ( -0.887 0.000 2.716) 2.857 10.384 ( -0.377 0.000 -1.135) 1.196 10.534 ( 1.630 0.000 5.196) 5.446 10.606 ( -0.231 0.000 -1.157) 1.180 10.635 ( 1.420 0.000 1.640) 2.170 10.693 ( 0.392 0.000 -0.677) 0.782 10.767 ( 2.787 0.000 0.111) 2.789 10.844 ( 1.742 0.000 -8.353) 8.533 11.296 ( -4.014 0.000 8.328) 9.245 11.445 ( -4.826 0.000 -4.567) 6.644 11.462 ( -3.530 0.000 25.055) 25.302 11.799 ( -23.385 0.000 -1.353) 23.425 12.821 ( 2.597 0.000 1.336) 2.921 12.906 ( 4.732 0.000 -6.180) 7.784 13.351 ( -8.174 0.000 3.235) 8.791 13.380 ( -5.667 0.000 1.061) 5.765 13.442 ( -8.459 0.000 -0.757) 8.493 13.494 ( -4.886 0.000 -6.400) 8.052 13.911 ( -9.817 0.000 5.514) 11.259 14.008 ( -9.691 0.000 -2.736) 10.070 15.086 ( 11.445 0.000 0.980) 11.486 15.117 ( 11.798 0.000 -1.629) 11.910 15.214 ( 12.800 0.000 1.644) 12.905 15.246 ( 13.131 0.000 -1.003) 13.170 15.320 ( -1.491 0.000 2.281) 2.725 15.355 ( -2.158 0.000 0.808) 2.304 15.473 ( -0.116 0.000 1.479) 1.483 15.546 ( -3.396 0.000 -2.066) 3.975 16.276 ( -10.766 0.000 2.278) 11.005 16.347 ( -11.044 0.000 -3.799) 11.679 16.533 ( -11.666 0.000 3.611) 12.212 16.599 ( -11.876 0.000 -2.081) 12.057 17.336 ( -4.729 0.000 0.501) 4.756 17.373 ( 0.749 0.000 -1.932) 2.072 17.532 ( 0.229 0.000 1.405) 1.424 17.599 ( -1.522 0.000 -4.483) 4.734 18.706 ( -0.888 0.000 -0.996) 1.335 18.716 ( 0.036 0.000 -2.242) 2.242 18.831 ( -0.537 0.000 -1.063) 1.191 18.855 ( -1.029 0.000 -2.757) 2.943 19.299 ( 6.738 0.000 4.012) 7.842 19.366 ( 6.875 0.000 -1.810) 7.109 19.584 ( 5.478 0.000 3.475) 6.487 19.707 ( 2.600 0.000 -7.445) 7.886 28.268 ( 2.416 0.000 0.266) 2.431 28.276 ( 2.474 0.000 -0.351) 2.499 28.355 ( 2.687 0.000 0.517) 2.736 28.367 ( 2.732 0.000 -0.432) 2.766 28.626 ( 0.100 0.000 1.925) 1.928 28.671 ( -0.595 0.000 -1.163) 1.306 28.725 ( -1.347 0.000 2.731) 3.045 28.755 ( -0.693 0.000 -0.229) 0.729 29.058 ( 1.337 0.000 0.150) 1.346 29.082 ( 1.049 0.000 -1.511) 1.839 29.680 ( -9.264 0.000 16.594) 19.005 29.827 ( -1.876 0.000 1.175) 2.214 29.845 ( -2.038 0.000 -0.704) 2.156 29.862 ( -2.366 0.000 -1.659) 2.889 29.917 ( 2.098 0.000 1.346) 2.492 29.940 ( -0.247 0.000 -1.238) 1.262 30.028 ( -3.419 0.000 1.702) 3.819 30.064 ( -3.939 0.000 -1.221) 4.124 30.146 ( -5.206 0.000 14.138) 15.066 30.396 ( -10.885 0.000 -0.822) 10.916 30.706 ( 1.203 0.000 -3.437) 3.641 30.842 ( -10.089 0.000 -13.763) 17.065 30.982 ( 0.593 0.000 1.747) 1.845 31.037 ( 2.144 0.000 -2.254) 3.111 31.534 ( -5.607 0.000 1.468) 5.796 31.576 ( -4.403 0.000 -2.070) 4.865 32.099 ( -21.091 0.000 3.392) 21.362 32.166 ( -19.023 0.000 -2.146) 19.144 34.574 ( 33.650 0.000 1.397) 33.679 34.628 ( 26.797 0.000 -2.863) 26.950 35.746 ( 4.955 0.000 2.120) 5.389 35.831 ( 2.468 0.000 -4.919) 5.503 ======================= Grid point 66 (24/40) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 15.589 0.000 3.215) 15.917 2.047 ( 16.270 0.000 4.426) 16.861 2.122 ( 11.996 0.000 -0.419) 12.003 2.181 ( -3.391 0.000 -29.429) 29.623 2.322 ( 10.062 0.000 0.512) 10.075 2.397 ( 5.450 0.000 -4.233) 6.901 2.871 ( 10.954 0.000 2.962) 11.348 2.972 ( 6.548 0.000 -5.547) 8.582 3.165 ( 7.406 0.000 -2.837) 7.931 3.215 ( 1.477 0.000 3.839) 4.113 3.233 ( 6.961 0.000 -8.128) 10.702 3.283 ( 2.829 0.000 -2.132) 3.542 3.672 ( -14.072 0.000 1.767) 14.183 3.718 ( -17.535 0.000 -2.105) 17.661 4.054 ( 17.372 0.000 4.317) 17.900 4.132 ( 19.706 0.000 2.587) 19.875 4.195 ( -6.199 0.000 5.338) 8.181 4.204 ( 21.650 0.000 1.126) 21.679 4.268 ( 20.157 0.000 -8.070) 21.713 4.292 ( -16.076 0.000 -0.426) 16.081 4.366 ( -7.879 0.000 -1.794) 8.081 4.420 ( 2.505 0.000 7.828) 8.219 4.420 ( -12.217 0.000 -3.956) 12.842 4.476 ( 8.478 0.000 2.626) 8.875 4.681 ( 5.176 0.000 2.162) 5.609 4.684 ( -10.808 0.000 7.205) 12.989 4.718 ( 0.769 0.000 -0.872) 1.163 4.813 ( -11.524 0.000 -3.123) 11.940 4.980 ( -7.388 0.000 5.804) 9.395 5.053 ( -4.545 0.000 -0.590) 4.583 5.247 ( -5.942 0.000 -1.352) 6.094 5.267 ( -7.263 0.000 -2.308) 7.621 5.517 ( 16.837 0.000 4.470) 17.420 5.594 ( 6.102 0.000 10.748) 12.360 5.630 ( 18.534 0.000 -0.838) 18.553 5.832 ( 5.172 0.000 -2.841) 5.901 5.946 ( 6.090 0.000 3.668) 7.110 6.049 ( -1.280 0.000 3.564) 3.787 6.102 ( -1.027 0.000 -8.290) 8.353 6.113 ( -4.261 0.000 -1.697) 4.587 6.532 ( 4.544 0.000 0.265) 4.552 6.560 ( 6.107 0.000 -1.712) 6.342 6.688 ( 1.037 0.000 5.035) 5.141 6.760 ( 2.464 0.000 0.182) 2.471 7.234 ( 2.989 0.000 3.334) 4.478 7.300 ( 9.885 0.000 0.933) 9.929 7.330 ( 8.875 0.000 -1.539) 9.008 7.360 ( 3.040 0.000 -3.158) 4.383 7.419 ( 7.293 0.000 0.735) 7.330 7.430 ( 6.816 0.000 -0.251) 6.821 7.725 ( 7.300 0.000 -2.438) 7.696 7.833 ( 5.572 0.000 -9.256) 10.804 8.272 ( 22.992 0.000 10.374) 25.224 8.310 ( 6.710 0.000 10.684) 12.616 8.545 ( 22.741 0.000 -8.952) 24.439 8.646 ( 10.372 0.000 -13.715) 17.195 8.945 ( 6.675 0.000 2.015) 6.972 9.009 ( 5.314 0.000 -3.517) 6.372 9.205 ( 4.943 0.000 3.870) 6.278 9.281 ( 3.139 0.000 -2.534) 4.034 9.436 ( -0.754 0.000 5.136) 5.191 9.573 ( -6.147 0.000 -4.378) 7.546 9.895 ( 0.382 0.000 -0.298) 0.485 9.969 ( -4.826 0.000 -5.448) 7.278 10.081 ( -1.883 0.000 2.722) 3.310 10.110 ( 3.171 0.000 2.565) 4.078 10.176 ( 1.379 0.000 -2.540) 2.891 10.182 ( -3.853 0.000 -6.174) 7.277 10.323 ( -0.482 0.000 1.450) 1.528 10.367 ( -1.354 0.000 -1.713) 2.183 10.564 ( 1.403 0.000 2.134) 2.554 10.601 ( -0.337 0.000 -0.817) 0.884 10.654 ( 0.517 0.000 0.526) 0.738 10.688 ( -0.920 0.000 -1.490) 1.751 10.831 ( 3.868 0.000 1.836) 4.282 10.902 ( 2.860 0.000 -4.096) 4.996 11.141 ( -26.306 0.000 15.449) 30.507 11.220 ( -2.745 0.000 5.966) 6.567 11.261 ( -25.054 0.000 3.727) 25.330 11.334 ( -5.955 0.000 -3.686) 7.003 12.914 ( 5.651 0.000 3.433) 6.612 13.021 ( 5.679 0.000 -5.088) 7.625 13.176 ( -7.566 0.000 3.758) 8.448 13.256 ( -6.767 0.000 -1.964) 7.047 13.332 ( -1.054 0.000 2.502) 2.714 13.439 ( -1.225 0.000 -6.865) 6.973 13.723 ( -8.189 0.000 4.547) 9.366 13.809 ( -9.582 0.000 -2.775) 9.976 15.298 ( -0.546 0.000 1.783) 1.865 15.319 ( -1.458 0.000 0.736) 1.633 15.347 ( 14.053 0.000 1.210) 14.105 15.385 ( 14.333 0.000 -2.014) 14.474 15.464 ( -0.617 0.000 -0.272) 0.674 15.486 ( -2.246 0.000 -1.274) 2.583 15.498 ( 14.427 0.000 1.889) 14.550 15.533 ( 14.121 0.000 -1.067) 14.161 16.036 ( -12.046 0.000 1.957) 12.204 16.098 ( -12.845 0.000 -3.357) 13.277 16.264 ( -14.520 0.000 3.258) 14.881 16.324 ( -15.046 0.000 -1.873) 15.162 17.335 ( 3.909 0.000 3.508) 5.252 17.419 ( 3.398 0.000 -2.571) 4.261 17.524 ( -1.648 0.000 0.972) 1.913 17.567 ( -2.122 0.000 -2.702) 3.436 18.688 ( -0.211 0.000 0.445) 0.493 18.717 ( 0.010 0.000 -2.159) 2.159 18.812 ( -0.889 0.000 -1.899) 2.096 18.845 ( -0.764 0.000 -4.537) 4.601 19.432 ( 6.189 0.000 3.596) 7.158 19.487 ( 4.971 0.000 -1.383) 5.160 19.627 ( -0.411 0.000 3.319) 3.344 19.689 ( -3.118 0.000 -1.539) 3.477 28.316 ( 2.045 0.000 0.229) 2.058 28.322 ( 1.844 0.000 -0.284) 1.865 28.405 ( 2.033 0.000 0.400) 2.072 28.414 ( 1.718 0.000 -0.344) 1.752 28.641 ( 1.244 0.000 0.932) 1.554 28.669 ( 0.537 0.000 -0.931) 1.075 28.702 ( -1.105 0.000 1.326) 1.727 28.733 ( -1.434 0.000 -0.984) 1.739 29.087 ( 1.382 0.000 0.230) 1.401 29.101 ( 0.677 0.000 -0.574) 0.887 29.544 ( -3.322 0.000 9.310) 9.885 29.698 ( -9.366 0.000 -3.134) 9.877 29.797 ( -0.904 0.000 0.738) 1.167 29.818 ( -1.785 0.000 -0.949) 2.022 29.965 ( -2.467 0.000 0.976) 2.653 29.987 ( -3.367 0.000 -0.767) 3.453 29.989 ( 3.709 0.000 0.890) 3.814 30.003 ( 5.013 0.000 0.104) 5.014 30.100 ( -1.520 0.000 5.234) 5.450 30.208 ( -6.406 0.000 -2.612) 6.918 30.770 ( 5.593 0.000 -0.744) 5.643 30.843 ( 6.065 0.000 -6.308) 8.751 31.002 ( 0.386 0.000 3.381) 3.403 31.076 ( 1.044 0.000 -2.609) 2.810 31.424 ( -4.901 0.000 1.654) 5.173 31.482 ( -5.210 0.000 -3.391) 6.217 31.711 ( -15.207 0.000 4.616) 15.892 31.797 ( -16.184 0.000 -2.619) 16.395 35.087 ( 18.771 0.000 0.712) 18.785 35.119 ( 19.727 0.000 -1.712) 19.801 35.801 ( 0.292 0.000 0.972) 1.015 35.830 ( -2.115 0.000 -1.111) 2.389 ======================= Grid point 67 (25/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -10.223 0.000 -13.516) 16.947 2.043 ( 10.223 0.000 -13.516) 16.947 2.209 ( -1.546 0.000 3.740) 4.047 2.209 ( 1.546 0.000 3.740) 4.047 2.434 ( -1.374 0.000 -3.717) 3.962 2.434 ( 1.374 0.000 -3.717) 3.962 3.082 ( -3.229 0.000 0.373) 3.250 3.082 ( 3.229 0.000 0.373) 3.250 3.260 ( -5.089 0.000 -0.895) 5.167 3.260 ( 5.089 0.000 -0.895) 5.167 3.273 ( -2.390 0.000 -8.129) 8.473 3.273 ( 2.390 0.000 -8.129) 8.473 3.527 ( -0.374 0.000 0.043) 0.376 3.527 ( 0.374 0.000 0.043) 0.376 4.072 ( -1.330 0.000 0.263) 1.356 4.072 ( 1.330 0.000 0.263) 1.356 4.290 ( -5.972 0.000 4.520) 7.490 4.290 ( 5.972 0.000 4.520) 7.490 4.318 ( -4.876 0.000 1.762) 5.185 4.318 ( 4.876 0.000 1.762) 5.185 4.387 ( -2.514 0.000 6.734) 7.188 4.387 ( 2.514 0.000 6.734) 7.188 4.584 ( -12.376 0.000 1.610) 12.480 4.584 ( 12.376 0.000 1.610) 12.480 4.629 ( -5.448 0.000 -0.910) 5.524 4.629 ( 5.448 0.000 -0.910) 5.524 4.696 ( -6.346 0.000 -2.784) 6.930 4.696 ( 6.346 0.000 -2.784) 6.930 4.938 ( -4.299 0.000 -0.217) 4.305 4.938 ( 4.299 0.000 -0.217) 4.305 5.188 ( -0.385 0.000 -0.992) 1.064 5.188 ( 0.385 0.000 -0.992) 1.064 5.648 ( -1.537 0.000 2.692) 3.100 5.648 ( 1.537 0.000 2.692) 3.100 5.872 ( -2.904 0.000 4.492) 5.349 5.872 ( 2.904 0.000 4.492) 5.349 6.052 ( -1.660 0.000 0.595) 1.763 6.052 ( 1.660 0.000 0.595) 1.764 6.161 ( -2.779 0.000 -2.399) 3.671 6.161 ( 2.779 0.000 -2.399) 3.671 6.544 ( -2.460 0.000 1.745) 3.016 6.544 ( 2.460 0.000 1.745) 3.016 6.684 ( -4.098 0.000 -1.132) 4.251 6.684 ( 4.098 0.000 -1.132) 4.251 7.337 ( -5.030 0.000 1.064) 5.141 7.337 ( 5.030 0.000 1.064) 5.141 7.410 ( -0.915 0.000 -0.061) 0.917 7.410 ( 0.915 0.000 -0.061) 0.917 7.492 ( -0.342 0.000 -0.005) 0.342 7.492 ( 0.342 0.000 -0.005) 0.342 7.820 ( -3.918 0.000 -5.182) 6.497 7.820 ( 3.918 0.000 -5.182) 6.497 8.525 ( -4.040 0.000 5.722) 7.004 8.525 ( 4.040 0.000 5.722) 7.004 8.866 ( -7.004 0.000 -6.484) 9.544 8.866 ( 7.004 0.000 -6.484) 9.544 9.040 ( -2.137 0.000 0.081) 2.138 9.040 ( 2.137 0.000 0.081) 2.138 9.288 ( -2.432 0.000 -0.143) 2.436 9.288 ( 2.432 0.000 -0.143) 2.436 9.409 ( -5.905 0.000 -1.779) 6.167 9.409 ( 5.905 0.000 -1.779) 6.167 9.913 ( -3.347 0.000 -2.550) 4.208 9.913 ( 3.347 0.000 -2.550) 4.208 10.098 ( -5.391 0.000 1.210) 5.525 10.098 ( 5.391 0.000 1.210) 5.525 10.169 ( -2.150 0.000 1.311) 2.519 10.169 ( 2.150 0.000 1.311) 2.519 10.335 ( -1.539 0.000 -1.465) 2.125 10.335 ( 1.539 0.000 -1.465) 2.125 10.589 ( -0.958 0.000 0.223) 0.984 10.589 ( 0.958 0.000 0.223) 0.984 10.666 ( -0.939 0.000 -1.081) 1.432 10.666 ( 0.939 0.000 -1.081) 1.432 10.866 ( -8.069 0.000 6.570) 10.406 10.866 ( 8.069 0.000 6.570) 10.406 10.906 ( -2.672 0.000 1.563) 3.095 10.906 ( 2.672 0.000 1.563) 3.095 11.228 ( -3.742 0.000 -0.493) 3.774 11.228 ( 3.742 0.000 -0.493) 3.774 13.019 ( -4.851 0.000 3.430) 5.942 13.019 ( 4.851 0.000 3.430) 5.942 13.150 ( -3.897 0.000 -3.611) 5.313 13.150 ( 3.897 0.000 -3.611) 5.313 13.387 ( -4.833 0.000 -0.138) 4.835 13.387 ( 4.833 0.000 -0.138) 4.835 13.661 ( -3.534 0.000 -0.451) 3.563 13.661 ( 3.534 0.000 -0.451) 3.563 15.298 ( -0.538 0.000 1.141) 1.261 15.298 ( 0.538 0.000 1.141) 1.261 15.460 ( -0.434 0.000 -0.649) 0.781 15.460 ( 0.434 0.000 -0.649) 0.781 15.602 ( -5.742 0.000 0.321) 5.751 15.602 ( 5.742 0.000 0.321) 5.751 15.655 ( -3.345 0.000 -0.420) 3.372 15.655 ( 3.345 0.000 -0.420) 3.372 15.937 ( -3.685 0.000 0.215) 3.691 15.937 ( 3.685 0.000 0.215) 3.691 16.061 ( -4.614 0.000 -0.114) 4.615 16.061 ( 4.614 0.000 -0.114) 4.615 17.437 ( -4.611 0.000 2.096) 5.065 17.437 ( 4.611 0.000 2.096) 5.065 17.510 ( -3.059 0.000 -1.790) 3.544 17.510 ( 3.059 0.000 -1.790) 3.545 18.703 ( -1.310 0.000 0.193) 1.324 18.703 ( 1.310 0.000 0.193) 1.324 18.818 ( -1.401 0.000 -4.633) 4.840 18.818 ( 1.401 0.000 -4.633) 4.840 19.530 ( -2.385 0.000 1.095) 2.625 19.530 ( 2.385 0.000 1.095) 2.625 19.623 ( -2.149 0.000 1.725) 2.755 19.623 ( 2.149 0.000 1.725) 2.755 28.340 ( -0.192 0.000 0.000) 0.192 28.340 ( 0.192 0.000 0.000) 0.192 28.429 ( -0.272 0.000 0.000) 0.272 28.429 ( 0.272 0.000 0.000) 0.272 28.668 ( -1.240 0.000 0.018) 1.240 28.668 ( 1.240 0.000 0.018) 1.240 28.701 ( -1.509 0.000 -0.687) 1.658 28.701 ( 1.509 0.000 -0.687) 1.658 29.105 ( -0.308 0.000 0.170) 0.352 29.105 ( 0.308 0.000 0.170) 0.352 29.553 ( -4.179 0.000 1.382) 4.402 29.553 ( 4.179 0.000 1.382) 4.402 29.794 ( -0.565 0.000 0.001) 0.565 29.794 ( 0.565 0.000 0.001) 0.565 29.944 ( -0.589 0.000 -0.002) 0.589 29.944 ( 0.589 0.000 -0.002) 0.589 30.056 ( -2.692 0.000 2.543) 3.703 30.056 ( 2.692 0.000 2.543) 3.703 30.105 ( -4.686 0.000 -0.851) 4.763 30.105 ( 4.686 0.000 -0.851) 4.763 30.898 ( -4.673 0.000 0.708) 4.727 30.898 ( 4.673 0.000 0.708) 4.727 31.041 ( -4.820 0.000 -2.281) 5.333 31.041 ( 4.820 0.000 -2.281) 5.333 31.378 ( -2.128 0.000 -0.321) 2.152 31.378 ( 2.128 0.000 -0.321) 2.152 31.590 ( -3.070 0.000 0.142) 3.074 31.590 ( 3.070 0.000 0.142) 3.074 35.316 ( -1.690 0.000 -0.753) 1.850 35.316 ( 1.690 0.000 -0.753) 1.850 35.789 ( -0.567 0.000 0.409) 0.699 35.789 ( 0.567 0.000 0.409) 0.699 ======================= Grid point 72 (26/40) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 10.062 31.484) 33.052 1.092 ( 0.000 33.930 12.868) 36.288 1.505 ( 0.000 34.848 -9.173) 36.035 1.786 ( 0.000 50.735 12.130) 52.165 1.789 ( 0.000 45.843 -18.517) 49.441 2.018 ( 0.000 16.207 -0.775) 16.226 2.293 ( 0.000 23.040 -2.520) 23.177 2.405 ( 0.000 22.637 -14.027) 26.631 2.601 ( 0.000 20.507 -0.732) 20.520 2.727 ( 0.000 22.836 -4.363) 23.249 2.779 ( 0.000 20.560 -2.021) 20.659 2.832 ( 0.000 23.157 -3.460) 23.414 3.002 ( 0.000 -1.526 6.424) 6.603 3.354 ( 0.000 -1.164 -17.261) 17.300 3.643 ( 0.000 5.753 3.316) 6.641 3.700 ( 0.000 8.604 -0.303) 8.609 4.129 ( 0.000 0.518 3.413) 3.452 4.171 ( 0.000 -1.554 2.159) 2.660 4.182 ( 0.000 -0.212 -3.315) 3.322 4.286 ( 0.000 -1.643 -6.585) 6.787 4.517 ( 0.000 2.793 15.698) 15.945 4.565 ( 0.000 -0.955 0.534) 1.094 4.653 ( 0.000 -0.821 2.711) 2.832 4.797 ( 0.000 1.937 1.043) 2.200 4.890 ( 0.000 4.554 3.849) 5.963 4.928 ( 0.000 -3.842 -0.986) 3.967 5.009 ( 0.000 -1.188 -1.313) 1.771 5.056 ( 0.000 -3.361 0.795) 3.453 5.063 ( 0.000 1.601 -2.098) 2.639 5.121 ( 0.000 1.553 -6.955) 7.127 5.300 ( 0.000 5.502 7.303) 9.144 5.487 ( 0.000 2.008 -6.777) 7.068 5.624 ( 0.000 -1.437 6.154) 6.319 5.771 ( 0.000 -2.097 -3.985) 4.503 5.911 ( 0.000 -1.401 15.659) 15.722 6.013 ( 0.000 8.773 1.979) 8.993 6.051 ( 0.000 8.162 10.520) 13.315 6.099 ( 0.000 18.363 -0.129) 18.364 6.165 ( 0.000 10.531 3.260) 11.024 6.231 ( 0.000 7.411 -3.417) 8.161 6.248 ( 0.000 12.863 -4.559) 13.647 6.387 ( 0.000 7.711 -4.719) 9.040 6.487 ( 0.000 10.559 3.387) 11.089 6.504 ( 0.000 12.956 3.448) 13.407 6.513 ( 0.000 9.920 -2.744) 10.293 6.643 ( 0.000 6.118 2.430) 6.583 6.727 ( 0.000 4.562 -6.995) 8.351 6.865 ( 0.000 19.701 -23.368) 30.564 7.174 ( 0.000 -0.097 -1.825) 1.827 7.241 ( 0.000 2.392 -5.225) 5.746 7.425 ( 0.000 -2.394 5.547) 6.042 7.449 ( 0.000 -3.044 1.265) 3.296 7.591 ( 0.000 -2.753 -5.134) 5.826 7.656 ( 0.000 -1.590 -7.765) 7.926 8.490 ( 0.000 -10.941 2.501) 11.224 8.510 ( 0.000 -10.953 0.104) 10.954 8.670 ( 0.000 -9.168 6.753) 11.386 8.805 ( 0.000 -14.786 -1.323) 14.845 8.925 ( 0.000 -8.058 -3.230) 8.682 9.003 ( 0.000 -6.367 -11.871) 13.471 9.394 ( 0.000 1.348 0.561) 1.460 9.409 ( 0.000 1.243 -0.778) 1.466 9.724 ( 0.000 0.123 5.329) 5.331 9.831 ( 0.000 -3.226 -3.057) 4.445 10.021 ( 0.000 -3.137 2.541) 4.037 10.058 ( 0.000 -3.501 -0.793) 3.590 10.096 ( 0.000 5.490 2.088) 5.874 10.154 ( 0.000 2.528 -3.168) 4.053 10.229 ( 0.000 -11.413 3.321) 11.886 10.290 ( 0.000 -6.872 -2.808) 7.424 10.360 ( 0.000 -9.498 7.284) 11.970 10.421 ( 0.000 -8.496 2.083) 8.747 10.489 ( 0.000 -3.342 3.717) 4.999 10.549 ( 0.000 -9.863 -0.850) 9.899 10.589 ( 0.000 -10.086 2.934) 10.504 10.784 ( 0.000 -3.356 -11.862) 12.328 11.201 ( 0.000 -2.053 24.789) 24.874 11.315 ( 0.000 -6.489 6.567) 9.232 11.511 ( 0.000 -2.994 -0.665) 3.067 11.736 ( 0.000 -15.991 -5.955) 17.064 12.826 ( 0.000 0.854 0.227) 0.884 12.831 ( 0.000 0.960 -0.045) 0.961 13.558 ( 0.000 4.778 0.222) 4.783 13.569 ( 0.000 4.438 -0.752) 4.501 13.715 ( 0.000 1.836 1.882) 2.630 13.721 ( 0.000 0.892 1.430) 1.686 14.105 ( 0.000 -6.037 5.699) 8.302 14.189 ( 0.000 -4.099 -2.171) 4.639 14.923 ( 0.000 4.893 1.909) 5.252 14.994 ( 0.000 6.168 1.001) 6.249 15.009 ( 0.000 5.117 -1.939) 5.472 15.058 ( 0.000 12.628 -9.617) 15.873 15.392 ( 0.000 0.765 1.359) 1.559 15.411 ( 0.000 3.147 -0.297) 3.161 15.524 ( 0.000 -0.894 2.990) 3.121 15.584 ( 0.000 -1.846 -2.168) 2.847 16.413 ( 0.000 -8.621 2.379) 8.944 16.489 ( 0.000 -8.682 -4.223) 9.654 16.700 ( 0.000 -7.461 3.693) 8.324 16.772 ( 0.000 -7.174 -2.390) 7.562 17.418 ( 0.000 -1.615 2.969) 3.380 17.466 ( 0.000 -0.601 -1.243) 1.381 17.725 ( 0.000 -1.589 0.073) 1.591 17.747 ( 0.000 -2.280 -1.435) 2.694 18.674 ( 0.000 -1.849 0.386) 1.889 18.729 ( 0.000 -2.278 -3.517) 4.190 18.820 ( 0.000 0.894 0.225) 0.922 18.850 ( 0.000 0.310 -2.828) 2.844 19.038 ( 0.000 -1.125 2.138) 2.416 19.090 ( 0.000 -3.467 -2.749) 4.424 19.162 ( 0.000 -2.045 3.976) 4.471 19.217 ( 0.000 -3.846 -0.111) 3.847 28.242 ( 0.000 2.233 2.914) 3.671 28.320 ( 0.000 2.919 -1.282) 3.188 28.360 ( 0.000 6.098 -0.326) 6.107 28.414 ( 0.000 8.051 -8.885) 11.990 28.689 ( 0.000 3.008 1.662) 3.436 28.715 ( 0.000 2.176 -0.446) 2.222 28.816 ( 0.000 4.689 2.093) 5.134 28.899 ( 0.000 6.134 -6.478) 8.921 29.128 ( 0.000 7.851 1.089) 7.926 29.191 ( 0.000 11.016 -4.493) 11.897 29.794 ( 0.000 -0.027 0.486) 0.487 29.795 ( 0.000 -0.299 0.147) 0.334 29.841 ( 0.000 -1.949 2.559) 3.217 29.911 ( 0.000 -0.750 -3.588) 3.666 29.967 ( 0.000 1.474 2.067) 2.539 30.018 ( 0.000 1.645 -1.746) 2.399 30.118 ( 0.000 1.703 3.743) 4.112 30.189 ( 0.000 3.129 -2.261) 3.860 30.536 ( 0.000 -0.716 4.876) 4.929 30.681 ( 0.000 -0.744 -6.841) 6.881 31.016 ( 0.000 9.327 1.869) 9.513 31.058 ( 0.000 9.799 -1.473) 9.909 31.637 ( 0.000 -0.161 0.650) 0.669 31.648 ( 0.000 0.177 -0.290) 0.340 32.203 ( 0.000 -14.148 6.485) 15.564 32.345 ( 0.000 -13.840 -5.234) 14.796 32.638 ( 0.000 -0.698 0.310) 0.764 32.649 ( 0.000 -0.822 -0.806) 1.151 32.734 ( 0.000 -1.474 1.973) 2.463 32.774 ( 0.000 -1.597 -1.470) 2.170 34.848 ( 0.000 -41.256 31.294) 51.782 35.231 ( 0.000 -27.486 -7.474) 28.484 ======================= Grid point 73 (27/40) ======================= q-point: ( 0.12 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 12.286 7.903 30.341) 33.674 1.629 ( 28.586 35.644 7.114) 46.242 1.850 ( 17.879 37.852 -11.039) 43.293 1.968 ( 14.645 13.438 -17.280) 26.337 2.173 ( 27.072 28.297 4.957) 39.474 2.232 ( 41.191 22.476 -1.275) 46.941 2.437 ( 8.623 31.014 -8.439) 33.278 2.486 ( 7.176 19.905 -5.784) 21.935 2.715 ( 13.572 24.343 0.194) 27.872 2.842 ( 11.473 13.149 -8.769) 19.530 2.972 ( 3.682 1.994 5.627) 7.014 3.008 ( 22.598 18.188 4.997) 29.435 3.234 ( 24.640 12.023 -3.890) 27.691 3.404 ( 6.435 0.331 -15.018) 16.342 3.614 ( -1.716 9.412 1.323) 9.658 3.657 ( -1.636 11.186 -0.432) 11.314 4.039 ( -4.421 -2.353 1.961) 5.379 4.104 ( -3.649 -2.926 -3.406) 5.786 4.258 ( 3.852 5.209 2.853) 7.079 4.349 ( 4.445 3.109 -4.490) 7.042 4.509 ( -0.343 3.723 16.269) 16.694 4.655 ( 3.196 -0.243 2.813) 4.265 4.726 ( 6.057 -0.423 2.374) 6.519 4.797 ( -3.270 4.265 -1.202) 5.507 4.890 ( 3.121 2.244 0.953) 3.961 4.938 ( 2.102 -2.522 -1.904) 3.796 5.017 ( 0.430 -0.723 -0.612) 1.040 5.043 ( -5.355 3.760 -0.186) 6.546 5.200 ( 5.619 -0.585 1.403) 5.821 5.218 ( 1.322 2.418 -1.891) 3.342 5.252 ( 1.412 -0.611 4.657) 4.905 5.347 ( -9.507 9.250 -3.470) 13.711 5.610 ( -13.377 7.202 1.819) 15.301 5.669 ( -2.534 1.970 -1.519) 3.551 5.689 ( -13.780 15.774 2.892) 21.144 5.792 ( -11.018 9.851 -3.963) 15.302 5.880 ( -0.866 6.192 3.042) 6.953 5.943 ( -7.371 8.564 1.939) 11.464 6.028 ( 3.105 -0.906 13.099) 13.492 6.193 ( -1.091 5.049 6.057) 7.961 6.284 ( -2.459 1.569 -2.382) 3.765 6.420 ( -2.884 1.809 -5.138) 6.163 6.443 ( -1.898 5.315 4.593) 7.277 6.620 ( -7.912 3.142 -6.864) 10.936 6.797 ( 19.693 11.716 1.759) 22.982 6.842 ( 19.046 14.300 -1.682) 23.876 6.918 ( 18.975 9.336 0.443) 21.152 6.963 ( 13.498 13.917 -3.350) 19.675 7.177 ( 1.984 0.311 -2.295) 3.050 7.234 ( 0.533 -0.323 -4.056) 4.104 7.435 ( 3.378 -2.054 1.699) 4.303 7.603 ( 7.928 -2.554 -5.925) 10.222 7.636 ( 6.030 -1.561 0.328) 6.237 7.837 ( 10.049 -3.754 -11.477) 15.709 8.461 ( -4.643 -7.497 8.052) 11.941 8.550 ( 3.663 -10.969 -0.426) 11.573 8.646 ( 0.861 -8.154 2.363) 8.533 8.822 ( -3.869 -9.839 -9.384) 14.136 8.897 ( -0.079 -10.536 -0.864) 10.572 8.917 ( 0.549 -10.871 -2.983) 11.286 9.426 ( 1.128 1.308 -1.878) 2.552 9.469 ( 5.557 1.442 -7.319) 9.302 9.825 ( 6.343 0.513 7.489) 9.828 9.963 ( 6.635 -1.569 -4.240) 8.029 10.079 ( 1.301 -1.667 0.727) 2.236 10.091 ( 4.898 -4.506 -0.166) 6.657 10.109 ( 1.585 3.244 1.613) 3.954 10.160 ( 0.847 0.542 -2.740) 2.918 10.241 ( 0.801 -10.910 2.157) 11.150 10.299 ( 0.691 -5.553 -2.641) 6.187 10.384 ( 2.202 -11.138 5.402) 12.573 10.447 ( 2.021 -9.775 -0.315) 9.987 10.504 ( 1.511 -1.511 5.700) 6.087 10.566 ( 1.317 -9.507 -0.053) 9.598 10.606 ( 2.126 -9.321 1.448) 9.669 10.786 ( 0.233 -2.915 -11.728) 12.087 11.295 ( 1.135 -6.141 12.482) 13.957 11.306 ( 3.513 -5.662 14.815) 16.245 11.509 ( 0.535 -1.372 4.999) 5.211 11.872 ( 5.915 -16.633 -8.558) 19.619 12.819 ( -0.158 0.875 0.076) 0.893 12.837 ( 0.577 0.134 -1.922) 2.011 13.512 ( -4.072 4.561 0.738) 6.159 13.532 ( -3.642 4.169 -0.724) 5.583 13.630 ( -7.313 1.964 0.896) 7.625 13.650 ( -6.551 1.597 0.305) 6.750 14.037 ( -6.165 -4.206 5.621) 9.343 14.131 ( -5.618 -3.620 -2.526) 7.145 14.974 ( 5.053 3.708 1.388) 6.419 15.051 ( 3.688 7.315 -3.648) 8.968 15.060 ( 5.269 6.411 -0.910) 8.348 15.087 ( 5.676 6.528 -1.811) 8.838 15.375 ( -0.910 1.889 2.000) 2.897 15.424 ( -0.609 2.728 -1.912) 3.386 15.472 ( -1.837 -0.108 5.969) 6.247 15.577 ( -1.600 -1.993 -2.305) 3.442 16.358 ( -5.301 -8.013 2.376) 9.897 16.434 ( -5.377 -8.002 -4.125) 10.487 16.647 ( -5.158 -6.434 4.216) 9.262 16.736 ( -4.530 -5.209 -3.359) 7.677 17.394 ( -1.650 0.214 2.082) 2.665 17.460 ( -1.945 -0.420 -2.766) 3.407 17.591 ( -9.429 -0.453 0.796) 9.473 17.640 ( -5.539 -1.181 -3.215) 6.513 18.696 ( 2.256 0.357 -1.554) 2.762 18.725 ( -0.007 -0.177 -3.578) 3.582 18.854 ( -0.488 0.604 -0.149) 0.790 18.886 ( 0.509 -0.055 -2.338) 2.394 19.140 ( 6.291 -2.817 1.660) 7.090 19.183 ( 6.393 -3.701 -2.073) 7.672 19.278 ( 12.350 -8.058 3.341) 15.120 19.350 ( 11.681 -9.617 -2.926) 15.411 28.255 ( 1.297 1.974 2.626) 3.532 28.335 ( 1.319 2.707 -1.874) 3.547 28.368 ( 0.791 5.296 -0.116) 5.356 28.413 ( -0.114 8.026 -7.554) 11.023 28.685 ( -0.336 3.369 1.954) 3.909 28.721 ( 0.516 2.545 -0.801) 2.718 28.810 ( -0.683 4.212 1.488) 4.519 28.870 ( -3.371 6.964 -4.598) 9.000 29.111 ( -1.303 6.473 0.860) 6.659 29.159 ( -2.535 9.157 -3.074) 9.986 29.795 ( -0.886 0.284 3.463) 3.586 29.809 ( -0.368 -2.930 0.737) 3.043 29.826 ( 0.400 0.115 1.391) 1.452 29.889 ( -2.265 -0.673 -3.227) 4.000 29.959 ( -1.082 1.877 2.052) 2.984 30.015 ( -0.870 2.174 -2.090) 3.139 30.097 ( -1.671 1.430 3.067) 3.774 30.150 ( -3.460 1.946 -0.813) 4.052 30.501 ( -5.797 -0.404 7.427) 9.430 30.615 ( -16.480 0.674 3.624) 16.887 30.825 ( -33.998 5.926 25.170) 42.714 31.035 ( 1.147 9.647 2.490) 10.029 31.088 ( 0.454 8.420 -1.377) 8.543 31.410 ( -36.714 -3.034 -14.861) 39.723 31.669 ( -5.889 1.562 0.035) 6.093 31.690 ( -6.541 1.811 -2.004) 7.076 32.472 ( -16.039 -1.353 1.026) 16.129 32.494 ( -13.674 -1.031 -0.749) 13.733 33.648 ( 46.644 -9.726 4.366) 47.847 33.854 ( 44.075 -11.675 -14.899) 47.968 35.130 ( 20.995 -40.856 13.789) 47.959 35.328 ( 8.390 -25.431 -4.681) 27.185 ======================= Grid point 74 (28/40) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 17.439 6.091 17.722) 25.598 2.089 ( 11.183 11.041 -24.668) 29.248 2.108 ( 18.047 33.188 4.215) 38.013 2.272 ( 16.607 34.274 -3.636) 38.258 2.550 ( 8.777 25.702 -6.052) 27.826 2.620 ( 8.409 25.912 -5.761) 27.845 2.722 ( 13.610 5.749 2.588) 15.000 2.871 ( 13.640 2.554 -10.128) 17.180 2.993 ( 1.767 4.476 6.612) 8.178 3.098 ( 13.292 15.684 -1.737) 20.632 3.346 ( 14.937 6.310 -0.352) 16.219 3.379 ( 14.348 10.825 -2.167) 18.103 3.539 ( 22.164 8.608 4.478) 24.195 3.722 ( 22.322 14.299 -1.115) 26.532 3.782 ( 19.595 1.983 -9.718) 21.962 3.833 ( 15.652 9.667 -4.130) 18.855 3.976 ( -0.858 3.290 3.173) 4.651 4.076 ( 2.085 1.105 -4.772) 5.324 4.359 ( -1.126 9.995 5.923) 11.672 4.376 ( -2.346 6.163 4.277) 7.860 4.521 ( 5.528 2.845 2.967) 6.889 4.572 ( -7.165 7.555 11.686) 15.652 4.602 ( -9.360 5.242 -1.623) 10.850 4.799 ( -7.822 8.398 -2.417) 11.728 4.876 ( -8.502 9.878 1.453) 13.114 4.902 ( -6.301 5.925 0.259) 8.652 4.997 ( -12.700 1.198 0.210) 12.758 5.010 ( -4.044 7.650 -0.960) 8.706 5.046 ( 4.621 -0.263 3.400) 5.743 5.109 ( 0.200 -2.167 -0.769) 2.308 5.272 ( -8.484 12.154 0.801) 14.844 5.320 ( 3.314 4.135 -5.304) 7.497 5.453 ( 5.395 3.846 8.632) 10.882 5.547 ( 2.379 6.034 -2.213) 6.853 5.643 ( 3.485 8.547 4.343) 10.201 5.683 ( -5.738 15.762 0.654) 16.787 5.921 ( 2.791 -3.614 6.883) 8.260 6.100 ( 4.647 -3.412 -5.872) 8.229 6.135 ( -1.307 3.823 3.136) 5.114 6.229 ( 0.382 -0.466 -3.214) 3.270 6.353 ( 8.465 0.232 1.226) 8.557 6.423 ( 12.641 0.918 -0.076) 12.674 6.458 ( 2.812 1.974 1.004) 3.580 6.501 ( 14.260 2.020 0.090) 14.402 7.168 ( 11.800 7.731 0.901) 14.135 7.173 ( 8.741 5.967 -0.421) 10.592 7.203 ( 9.962 5.453 1.633) 11.473 7.248 ( 10.144 4.072 -0.654) 10.950 7.271 ( 11.002 5.909 -0.125) 12.489 7.290 ( 6.983 2.640 -0.930) 7.523 7.542 ( 7.546 -1.036 -0.803) 7.659 7.709 ( 4.337 -0.350 -12.328) 13.073 7.846 ( 14.573 -2.431 8.230) 16.912 8.063 ( 15.290 -4.670 -9.924) 18.817 8.331 ( -6.126 -2.436 11.441) 13.205 8.609 ( -2.497 -6.623 -9.556) 11.892 8.700 ( 1.166 -9.273 -0.759) 9.377 8.744 ( 7.193 -10.563 -2.863) 13.097 8.960 ( 4.793 -12.705 2.888) 13.883 9.025 ( 6.623 -13.334 -2.576) 15.110 9.451 ( 1.268 1.832 0.557) 2.296 9.581 ( 4.655 0.870 -10.304) 11.340 9.896 ( 0.875 1.089 6.487) 6.636 10.016 ( -0.560 -0.233 -3.275) 3.331 10.093 ( 0.160 -1.227 2.266) 2.582 10.130 ( 0.118 1.546 2.048) 2.569 10.160 ( 1.670 -1.846 -2.511) 3.536 10.191 ( 1.246 -5.969 -2.335) 6.529 10.251 ( 0.115 -8.925 1.670) 9.080 10.304 ( -0.641 -4.526 -1.828) 4.923 10.430 ( 1.914 -10.675 1.891) 11.009 10.479 ( 1.132 -8.242 -1.753) 8.503 10.530 ( 0.438 -5.113 4.704) 6.961 10.599 ( 1.677 -6.678 0.023) 6.885 10.678 ( 4.548 -6.200 0.545) 7.709 10.801 ( 1.562 -2.779 -9.623) 10.137 11.237 ( -4.002 -5.356 7.194) 9.821 11.327 ( -3.693 -8.173 4.177) 9.893 11.504 ( -4.956 -0.942 14.001) 14.883 11.749 ( -18.278 -7.738 -0.536) 19.855 12.835 ( 2.682 1.156 0.921) 3.062 12.891 ( 5.171 -1.034 -3.925) 6.574 13.399 ( -7.944 4.196 2.873) 9.432 13.430 ( -5.578 4.421 0.557) 7.139 13.476 ( -7.733 2.926 -0.855) 8.312 13.509 ( -5.227 1.521 -4.430) 7.018 13.884 ( -8.594 -2.069 5.143) 10.227 13.980 ( -8.926 -2.480 -2.855) 9.694 15.113 ( 8.051 -0.090 0.761) 8.087 15.150 ( 7.025 4.707 -2.620) 8.853 15.229 ( 9.994 2.244 1.362) 10.333 15.266 ( 10.585 2.271 -1.593) 10.942 15.371 ( 1.520 3.141 2.425) 4.249 15.395 ( -0.210 4.026 2.087) 4.540 15.473 ( 0.768 0.724 0.243) 1.083 15.531 ( -2.294 -0.680 -1.947) 3.085 16.208 ( -9.385 -6.118 2.311) 11.439 16.281 ( -9.626 -6.015 -3.925) 12.010 16.493 ( -10.237 -3.959 4.316) 11.794 16.575 ( -11.161 -2.760 -2.659) 11.800 17.346 ( -4.771 0.862 0.468) 4.871 17.381 ( 0.573 0.695 -1.887) 2.091 17.523 ( 0.099 -0.796 1.130) 1.385 17.576 ( -1.559 -2.049 -3.501) 4.346 18.723 ( -0.292 1.581 -1.375) 2.115 18.733 ( 0.602 1.581 -2.502) 3.020 18.845 ( -0.047 1.169 -1.117) 1.617 18.865 ( -1.320 1.098 -2.205) 2.795 19.262 ( 6.302 -3.374 3.578) 7.994 19.317 ( 6.680 -4.243 -1.433) 8.043 19.480 ( 6.366 -8.573 2.261) 10.914 19.545 ( 5.742 -12.371 -3.267) 14.024 28.289 ( 1.972 1.369 1.854) 3.033 28.360 ( 0.757 3.697 -3.587) 5.206 28.393 ( 1.777 3.124 0.304) 3.607 28.416 ( 0.650 6.058 -3.166) 6.866 28.679 ( -0.165 3.593 1.873) 4.056 28.727 ( -0.162 3.174 -1.724) 3.616 28.773 ( -4.941 5.177 1.757) 7.369 28.788 ( -1.423 3.081 -0.138) 3.397 29.090 ( -0.611 3.287 0.806) 3.440 29.120 ( -1.188 4.203 -1.277) 4.551 29.642 ( -10.987 -3.013 13.620) 17.757 29.798 ( -6.340 -3.788 -3.287) 8.084 29.829 ( 0.322 0.617 2.542) 2.636 29.862 ( 1.568 0.401 0.317) 1.650 29.944 ( 0.547 1.990 0.595) 2.147 29.963 ( -3.088 2.386 -0.440) 3.928 30.063 ( -1.705 2.220 2.443) 3.716 30.093 ( -1.580 1.574 0.593) 2.308 30.174 ( -7.493 2.492 11.403) 13.870 30.391 ( -10.847 -0.635 -0.971) 10.908 30.719 ( 1.605 1.118 -2.652) 3.296 30.854 ( -10.301 0.459 -13.274) 16.808 31.076 ( 1.762 9.025 2.914) 9.646 31.141 ( 2.312 9.552 -2.274) 10.087 31.575 ( -4.431 3.770 1.654) 6.048 31.624 ( -3.451 4.254 -2.390) 5.976 32.082 ( -20.874 -1.465 3.567) 21.227 32.154 ( -18.789 -1.086 -2.335) 18.964 34.454 ( 33.624 -10.593 1.827) 35.300 34.525 ( 26.854 -9.218 -3.916) 28.661 35.463 ( 10.898 -29.255 1.592) 31.260 35.505 ( 7.919 -21.696 -1.509) 23.146 ======================= Grid point 75 (29/40) ======================= q-point: ( 0.38 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 15.529 5.569 2.525) 16.690 2.180 ( -0.308 3.660 -25.294) 25.560 2.430 ( 10.019 28.303 4.305) 30.331 2.516 ( 5.553 30.167 -0.181) 30.674 2.680 ( 4.136 21.699 -2.131) 22.192 2.738 ( 1.826 24.057 -4.452) 24.534 2.948 ( 9.404 2.363 1.054) 9.754 3.059 ( 8.466 -2.827 -5.946) 10.724 3.102 ( 11.909 10.759 3.431) 16.412 3.275 ( 8.659 8.936 -8.171) 14.886 3.473 ( 5.496 18.702 4.509) 20.007 3.556 ( 7.078 16.886 -2.637) 18.498 3.754 ( -7.257 4.464 0.171) 8.522 3.834 ( -3.655 4.788 -6.708) 9.016 4.049 ( 1.753 4.874 7.239) 8.901 4.134 ( 6.716 1.362 1.908) 7.114 4.191 ( -5.915 0.771 0.530) 5.988 4.204 ( 8.225 1.907 -2.204) 8.727 4.292 ( 12.202 5.281 -4.251) 13.959 4.304 ( 3.495 0.214 -4.551) 5.742 4.486 ( -6.570 9.504 9.171) 14.752 4.551 ( -0.768 13.425 4.386) 14.144 4.576 ( -2.690 9.936 6.459) 12.152 4.651 ( -5.803 14.889 -1.729) 16.073 4.698 ( -7.772 5.022 1.179) 9.328 4.735 ( 2.563 3.581 -0.448) 4.427 4.815 ( -2.815 10.819 1.421) 11.269 4.873 ( -1.053 7.142 -1.876) 7.459 5.077 ( -3.190 6.510 3.735) 8.155 5.139 ( -5.578 9.598 -0.412) 11.109 5.230 ( 1.935 0.044 2.118) 2.869 5.318 ( -5.664 4.325 -3.548) 7.961 5.597 ( 6.482 1.133 15.408) 16.755 5.704 ( 7.402 11.203 -0.194) 13.429 5.716 ( 15.981 11.242 -0.124) 19.540 5.829 ( 5.099 1.341 -2.230) 5.724 5.939 ( 7.444 0.107 1.417) 7.579 6.032 ( -3.553 -0.138 -3.254) 4.820 6.115 ( -0.766 1.742 0.953) 2.128 6.160 ( -0.091 3.485 -3.661) 5.055 6.538 ( 6.462 0.811 0.045) 6.513 6.564 ( 7.915 1.134 -1.548) 8.145 6.729 ( 2.871 3.688 4.975) 6.826 6.800 ( 4.323 3.899 0.187) 5.825 7.181 ( 0.953 -2.461 2.480) 3.622 7.287 ( 2.763 -2.364 -3.749) 5.223 7.415 ( 8.239 3.317 2.055) 9.117 7.434 ( 6.679 6.832 0.036) 9.554 7.454 ( 6.804 4.508 1.228) 8.254 7.457 ( 5.919 3.912 0.181) 7.097 7.719 ( 7.043 -0.651 -3.479) 7.882 7.818 ( 4.888 -1.418 -9.293) 10.595 8.229 ( 21.506 -3.853 7.838) 23.212 8.293 ( 6.871 -1.795 8.102) 10.774 8.485 ( 22.554 -5.252 -6.528) 24.060 8.610 ( 9.268 -3.080 -11.770) 15.294 8.812 ( 6.332 -11.757 2.451) 13.576 8.883 ( 5.057 -11.271 -3.593) 12.865 9.058 ( 4.583 -12.642 3.443) 13.881 9.135 ( 3.473 -12.699 -3.039) 13.511 9.460 ( -1.103 1.646 4.652) 5.056 9.588 ( -5.749 1.023 -4.357) 7.286 9.903 ( 0.665 0.586 -0.151) 0.899 9.959 ( -4.388 -0.535 -4.120) 6.043 10.076 ( -1.189 -1.244 3.809) 4.180 10.128 ( -0.624 -0.399 1.176) 1.390 10.178 ( -0.140 -2.148 -1.013) 2.379 10.188 ( 0.211 -0.542 -3.924) 3.967 10.250 ( 0.111 -7.905 0.481) 7.921 10.277 ( -1.303 -7.931 -0.966) 8.095 10.459 ( 1.404 -9.904 1.412) 10.102 10.496 ( 0.448 -6.265 0.738) 6.325 10.529 ( 0.068 -7.691 -0.472) 7.705 10.605 ( -1.205 -5.522 -3.137) 6.464 10.772 ( 4.684 -4.114 2.122) 6.585 10.849 ( 2.491 -3.873 -4.221) 6.246 11.098 ( -16.869 -5.734 10.598) 20.731 11.184 ( -7.681 -4.563 4.456) 9.984 11.254 ( -18.156 -2.379 3.706) 18.683 11.326 ( -13.329 -0.945 0.020) 13.363 12.936 ( 6.582 1.757 2.852) 7.385 13.027 ( 7.596 0.144 -4.396) 8.777 13.225 ( -8.226 4.401 3.674) 10.026 13.305 ( -6.975 4.220 -2.017) 8.398 13.369 ( -1.654 3.290 1.786) 4.092 13.452 ( -1.342 1.253 -5.652) 5.942 13.712 ( -7.617 -0.915 4.391) 8.840 13.794 ( -8.975 -1.320 -2.623) 9.443 15.238 ( 3.196 -3.519 1.189) 4.900 15.267 ( 2.154 -2.079 -1.223) 3.234 15.376 ( 4.527 -1.384 0.698) 4.785 15.397 ( 2.914 -1.972 -0.979) 3.652 15.459 ( 6.324 4.399 3.183) 8.336 15.528 ( 4.087 4.088 -2.014) 6.121 15.549 ( 11.902 3.232 0.637) 12.349 15.568 ( 11.516 2.890 -0.798) 11.900 16.002 ( -10.128 -3.048 2.003) 10.764 16.066 ( -11.009 -2.955 -3.472) 11.916 16.246 ( -13.752 -1.885 3.482) 14.311 16.310 ( -14.687 -1.598 -1.987) 14.907 17.340 ( 3.560 0.418 3.331) 4.893 17.421 ( 3.039 0.134 -2.575) 3.986 17.515 ( -1.575 -0.802 0.783) 1.933 17.548 ( -1.749 -1.709 -2.090) 3.216 18.713 ( -0.138 2.224 0.185) 2.236 18.739 ( 0.066 2.008 -2.275) 3.036 18.832 ( -0.957 1.710 -2.156) 2.913 18.854 ( -0.484 0.899 -4.189) 4.312 19.384 ( 5.585 -4.284 3.641) 7.925 19.435 ( 4.686 -4.657 -1.037) 6.687 19.542 ( 0.525 -7.330 2.834) 7.877 19.587 ( -0.631 -8.571 -0.677) 8.621 28.328 ( 1.695 0.847 0.910) 2.102 28.363 ( -0.239 3.441 -2.058) 4.017 28.431 ( 1.650 2.022 0.038) 2.610 28.439 ( 1.249 2.750 -0.524) 3.065 28.685 ( 0.828 3.172 0.533) 3.321 28.701 ( -1.204 2.187 0.781) 2.616 28.720 ( -1.208 1.560 0.426) 2.018 28.756 ( -1.748 2.381 -1.504) 3.315 29.087 ( 0.193 0.431 0.720) 0.861 29.103 ( -0.660 0.845 -0.299) 1.113 29.482 ( -4.157 -4.688 8.222) 10.337 29.624 ( -9.422 -5.248 -3.730) 11.412 29.826 ( -0.414 1.726 1.714) 2.467 29.854 ( -1.885 2.217 -0.239) 2.920 29.930 ( 0.007 -0.844 1.794) 1.983 29.975 ( -0.154 0.460 -2.172) 2.226 30.055 ( 1.144 3.335 1.150) 3.708 30.065 ( 0.847 3.346 0.702) 3.522 30.120 ( -0.893 1.615 4.229) 4.614 30.212 ( -5.698 0.231 -2.277) 6.141 30.798 ( 6.577 2.241 -0.698) 6.983 30.863 ( 7.045 1.376 -5.794) 9.225 31.092 ( -1.043 8.187 3.613) 9.009 31.172 ( -0.215 8.628 -2.836) 9.085 31.482 ( -4.591 5.368 1.420) 7.205 31.532 ( -6.437 4.229 -2.952) 8.248 31.716 ( -12.600 0.971 4.427) 13.391 31.801 ( -14.654 0.550 -2.683) 14.908 34.975 ( 18.054 -9.912 0.271) 20.598 34.996 ( 19.415 -10.928 -1.221) 22.313 35.584 ( 2.021 -20.368 0.812) 20.484 35.606 ( 1.803 -18.136 -0.718) 18.239 ======================= Grid point 76 (30/40) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -9.198 5.077 -12.556) 16.371 2.080 ( 9.198 5.077 -12.556) 16.371 2.533 ( -1.971 24.955 2.646) 25.172 2.533 ( 1.971 24.955 2.646) 25.172 2.729 ( -1.446 20.821 -3.429) 21.151 2.729 ( 1.446 20.821 -3.429) 21.151 3.109 ( -4.539 -3.345 -4.758) 7.378 3.109 ( 4.539 -3.345 -4.758) 7.378 3.418 ( -14.280 12.362 2.126) 19.007 3.418 ( 14.280 12.362 2.126) 19.007 3.467 ( -9.930 19.349 0.609) 21.757 3.467 ( 9.930 19.349 0.609) 21.757 3.774 ( -5.578 19.412 -6.392) 21.184 3.774 ( 5.578 19.412 -6.392) 21.184 4.084 ( -3.340 -2.199 1.091) 4.145 4.084 ( 3.340 -2.199 1.091) 4.145 4.143 ( -4.237 -0.899 1.043) 4.455 4.143 ( 4.237 -0.899 1.043) 4.455 4.338 ( -3.512 -4.910 1.927) 6.337 4.338 ( 3.512 -4.910 1.927) 6.337 4.536 ( -2.929 10.208 8.586) 13.656 4.536 ( 2.929 10.208 8.586) 13.656 4.598 ( -1.913 9.842 0.673) 10.049 4.598 ( 1.913 9.842 0.673) 10.049 4.686 ( -6.960 7.502 -2.794) 10.608 4.686 ( 6.960 7.502 -2.794) 10.608 4.870 ( -3.465 10.874 0.147) 11.413 4.870 ( 3.465 10.874 0.147) 11.413 5.039 ( -1.506 9.358 0.014) 9.478 5.039 ( 1.506 9.358 0.014) 9.478 5.236 ( -1.302 3.761 -0.536) 4.016 5.236 ( 1.302 3.761 -0.536) 4.016 5.690 ( -3.790 3.009 5.505) 7.330 5.690 ( 3.790 3.009 5.505) 7.330 5.924 ( -0.794 5.852 2.924) 6.590 5.924 ( 0.794 5.852 2.924) 6.590 6.015 ( -0.722 -0.483 -1.799) 1.997 6.015 ( 0.722 -0.483 -1.799) 1.997 6.226 ( -2.386 4.858 -1.792) 5.702 6.226 ( 2.386 4.858 -1.792) 5.702 6.588 ( -3.228 4.045 1.805) 5.480 6.588 ( 3.228 4.045 1.805) 5.480 6.729 ( -4.738 4.136 -0.864) 6.348 6.729 ( 4.738 4.136 -0.864) 6.348 7.263 ( -4.912 -3.757 0.868) 6.244 7.263 ( 4.912 -3.757 0.868) 6.244 7.497 ( -0.813 2.639 1.099) 2.972 7.497 ( 0.813 2.639 1.099) 2.972 7.523 ( -1.129 5.420 -0.162) 5.538 7.523 ( 1.129 5.420 -0.162) 5.538 7.810 ( -3.402 -1.209 -5.555) 6.625 7.810 ( 3.402 -1.209 -5.555) 6.625 8.478 ( -2.321 -4.458 4.519) 6.759 8.478 ( 2.321 -4.458 4.519) 6.759 8.813 ( -4.861 -5.406 -6.305) 9.623 8.813 ( 4.861 -5.406 -6.305) 9.623 8.897 ( -1.799 -11.591 0.010) 11.730 8.897 ( 1.799 -11.591 0.010) 11.730 9.137 ( -3.010 -12.783 -0.324) 13.136 9.137 ( 3.010 -12.783 -0.324) 13.136 9.436 ( -4.340 2.136 -0.352) 4.850 9.436 ( 4.340 2.136 -0.352) 4.850 9.914 ( -1.616 -0.143 -1.840) 2.453 9.914 ( 1.616 -0.143 -1.840) 2.453 10.087 ( -2.616 -1.240 2.453) 3.795 10.087 ( 2.616 -1.240 2.453) 3.795 10.189 ( -1.210 0.364 0.185) 1.277 10.189 ( 1.210 0.364 0.185) 1.277 10.259 ( -0.612 -8.537 -0.953) 8.612 10.259 ( 0.612 -8.537 -0.953) 8.612 10.490 ( -1.140 -8.644 1.479) 8.843 10.490 ( 1.140 -8.644 1.479) 8.843 10.557 ( -3.049 -5.721 -3.875) 7.553 10.557 ( 3.049 -5.721 -3.875) 7.553 10.836 ( -2.409 -3.753 6.020) 7.492 10.836 ( 2.409 -3.753 6.020) 7.492 10.902 ( -7.568 -1.629 1.106) 7.820 10.902 ( 7.568 -1.629 1.106) 7.820 11.185 ( -3.526 -3.658 0.178) 5.084 11.185 ( 3.526 -3.658 0.178) 5.084 13.068 ( -6.260 3.950 3.402) 8.147 13.068 ( 6.260 3.950 3.402) 8.147 13.178 ( -5.788 2.353 -3.911) 7.371 13.178 ( 5.788 2.353 -3.911) 7.371 13.402 ( -3.964 1.556 0.041) 4.259 13.402 ( 3.964 1.556 0.041) 4.259 13.656 ( -3.321 -0.403 -0.230) 3.353 13.656 ( 3.321 -0.403 -0.230) 3.353 15.270 ( -0.739 -2.258 0.505) 2.429 15.270 ( 0.739 -2.258 0.505) 2.429 15.410 ( -0.302 -3.632 -0.095) 3.646 15.410 ( 0.302 -3.632 -0.095) 3.646 15.630 ( -5.565 2.202 1.002) 6.068 15.630 ( 5.565 2.202 1.002) 6.068 15.694 ( -3.317 3.047 -1.120) 4.641 15.694 ( 3.317 3.047 -1.120) 4.641 15.935 ( -3.911 -0.189 0.292) 3.927 15.935 ( 3.911 -0.189 0.292) 3.927 16.049 ( -4.935 -1.277 -0.160) 5.100 16.049 ( 4.935 -1.277 -0.160) 5.100 17.436 ( -4.471 -0.143 2.004) 4.901 17.436 ( 4.471 -0.143 2.004) 4.901 17.499 ( -2.731 -0.942 -1.616) 3.310 17.499 ( 2.731 -0.942 -1.616) 3.310 18.726 ( -1.197 2.138 -0.048) 2.451 18.726 ( 1.197 2.138 -0.048) 2.451 18.834 ( -1.128 1.407 -4.567) 4.910 18.834 ( 1.128 1.407 -4.567) 4.910 19.470 ( -2.224 -5.290 1.763) 6.003 19.470 ( 2.224 -5.290 1.763) 6.003 19.553 ( -1.874 -6.193 1.296) 6.599 19.553 ( 1.874 -6.193 1.296) 6.599 28.353 ( -0.818 1.391 -0.128) 1.618 28.353 ( 0.818 1.391 -0.128) 1.618 28.451 ( -0.220 1.910 -0.102) 1.925 28.451 ( 0.220 1.910 -0.102) 1.925 28.696 ( -0.790 1.334 0.506) 1.631 28.696 ( 0.790 1.334 0.506) 1.631 28.719 ( -1.789 2.239 -1.365) 3.174 28.719 ( 1.789 2.239 -1.365) 3.174 29.093 ( -0.356 -0.581 0.507) 0.849 29.093 ( 0.356 -0.581 0.507) 0.849 29.480 ( -3.953 -5.356 0.929) 6.721 29.480 ( 3.953 -5.356 0.929) 6.721 29.826 ( -0.638 1.969 0.713) 2.189 29.826 ( 0.638 1.969 0.713) 2.189 29.944 ( -1.516 0.185 -0.400) 1.579 29.944 ( 1.516 0.185 -0.400) 1.579 30.093 ( -1.871 2.604 2.019) 3.789 30.093 ( 1.871 2.604 2.019) 3.789 30.125 ( -3.754 1.653 -0.276) 4.112 30.125 ( 3.754 1.653 -0.276) 4.112 30.956 ( -6.119 4.762 0.550) 7.774 30.956 ( 6.119 4.762 0.550) 7.774 31.084 ( -7.002 3.261 -2.220) 8.037 31.084 ( 7.002 3.261 -2.220) 8.037 31.427 ( -0.820 5.016 0.117) 5.084 31.427 ( 0.820 5.016 0.117) 5.084 31.629 ( -2.249 3.880 -0.138) 4.487 31.629 ( 2.249 3.880 -0.138) 4.487 35.191 ( -1.395 -11.103 -0.602) 11.206 35.191 ( 1.395 -11.103 -0.602) 11.206 35.599 ( -1.046 -16.823 0.293) 16.858 35.599 ( 1.046 -16.823 0.293) 16.858 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 11.972 24.962) 27.685 1.751 ( 0.000 17.210 -10.041) 19.925 2.066 ( 0.000 13.752 -0.049) 13.752 2.122 ( 0.000 27.514 -4.882) 27.943 2.590 ( 0.000 12.434 -3.153) 12.828 2.611 ( 0.000 15.016 -1.658) 15.108 2.685 ( 0.000 10.568 -0.913) 10.607 2.798 ( 0.000 17.122 -5.522) 17.990 3.002 ( 0.000 17.926 -3.173) 18.205 3.094 ( 0.000 15.635 -5.918) 16.718 3.290 ( 0.000 25.635 -3.299) 25.847 3.417 ( 0.000 20.841 -10.626) 23.393 3.585 ( 0.000 31.916 4.533) 32.237 3.647 ( 0.000 17.159 1.440) 17.219 3.791 ( 0.000 11.239 -0.123) 11.240 3.845 ( 0.000 3.728 -2.747) 4.630 4.196 ( 0.000 7.801 3.912) 8.727 4.214 ( 0.000 3.997 -0.125) 3.999 4.248 ( 0.000 11.487 -1.157) 11.545 4.328 ( 0.000 10.720 -5.883) 12.228 4.595 ( 0.000 4.259 15.775) 16.339 4.620 ( 0.000 7.868 2.134) 8.152 4.686 ( 0.000 2.191 1.918) 2.911 4.764 ( 0.000 -2.895 3.648) 4.657 4.839 ( 0.000 0.502 -0.161) 0.527 4.932 ( 0.000 2.174 -6.712) 7.055 4.994 ( 0.000 -0.366 0.732) 0.818 5.031 ( 0.000 -2.598 -2.651) 3.712 5.116 ( 0.000 7.042 1.995) 7.319 5.153 ( 0.000 2.862 -0.511) 2.907 5.384 ( 0.000 0.485 5.620) 5.641 5.495 ( 0.000 0.456 -1.072) 1.164 5.618 ( 0.000 -2.029 5.198) 5.580 5.743 ( 0.000 -3.387 9.653) 10.229 5.890 ( 0.000 4.822 3.560) 5.994 6.148 ( 0.000 4.175 -7.000) 8.150 6.242 ( 0.000 9.441 8.635) 12.794 6.351 ( 0.000 8.275 2.291) 8.586 6.361 ( 0.000 6.389 1.449) 6.551 6.407 ( 0.000 3.835 -0.070) 3.836 6.428 ( 0.000 7.886 -7.194) 10.674 6.453 ( 0.000 -3.186 -3.739) 4.912 6.757 ( 0.000 6.066 8.459) 10.410 6.885 ( 0.000 13.172 1.074) 13.216 6.913 ( 0.000 21.267 0.192) 21.268 6.953 ( 0.000 22.581 -3.398) 22.836 7.131 ( 0.000 9.509 -4.275) 10.425 7.217 ( 0.000 12.157 -19.173) 22.702 7.262 ( 0.000 31.615 1.423) 31.647 7.329 ( 0.000 12.553 -2.896) 12.883 7.361 ( 0.000 -1.614 5.077) 5.328 7.410 ( 0.000 3.933 -0.360) 3.950 7.532 ( 0.000 -1.023 -3.529) 3.675 7.622 ( 0.000 0.594 -9.081) 9.100 8.230 ( 0.000 -14.762 0.426) 14.768 8.235 ( 0.000 -14.196 -0.005) 14.196 8.428 ( 0.000 -9.309 2.725) 9.699 8.451 ( 0.000 -16.330 0.531) 16.339 8.633 ( 0.000 -17.975 0.539) 17.983 8.743 ( 0.000 -16.400 -8.090) 18.287 9.390 ( 0.000 -1.929 0.347) 1.960 9.401 ( 0.000 -1.989 -0.545) 2.062 9.714 ( 0.000 -2.725 1.068) 2.927 9.723 ( 0.000 -9.166 0.312) 9.171 9.776 ( 0.000 -20.741 0.028) 20.741 9.803 ( 0.000 -23.521 -1.670) 23.580 10.007 ( 0.000 -11.866 0.538) 11.878 10.016 ( 0.000 -6.886 -0.200) 6.889 10.137 ( 0.000 0.781 3.868) 3.946 10.146 ( 0.000 -4.869 2.354) 5.408 10.321 ( 0.000 -6.951 0.138) 6.952 10.332 ( 0.000 -7.413 -0.761) 7.452 10.436 ( 0.000 12.071 2.682) 12.366 10.448 ( 0.000 -2.490 7.807) 8.194 10.509 ( 0.000 8.860 -4.080) 9.754 10.689 ( 0.000 -7.618 -10.872) 13.275 11.032 ( 0.000 -11.095 9.447) 14.572 11.065 ( 0.000 -18.736 4.375) 19.240 11.301 ( 0.000 -17.399 11.678) 20.955 11.383 ( 0.000 -9.812 1.020) 9.865 12.844 ( 0.000 0.652 0.211) 0.685 12.847 ( 0.000 0.530 -0.035) 0.531 13.688 ( 0.000 6.340 -0.056) 6.340 13.689 ( 0.000 7.006 -0.053) 7.007 13.745 ( 0.000 1.239 0.582) 1.369 13.752 ( 0.000 1.382 0.467) 1.459 14.015 ( 0.000 -3.381 3.445) 4.827 14.089 ( 0.000 -4.980 -2.604) 5.620 15.042 ( 0.000 6.209 4.495) 7.665 15.147 ( 0.000 7.122 -3.257) 7.831 15.198 ( 0.000 12.119 1.673) 12.234 15.289 ( 0.000 9.226 -5.999) 11.005 15.385 ( 0.000 -1.608 4.140) 4.441 15.483 ( 0.000 0.825 -3.799) 3.887 15.579 ( 0.000 4.848 1.054) 4.961 15.607 ( 0.000 9.275 -1.450) 9.388 16.162 ( 0.000 -14.235 2.156) 14.397 16.233 ( 0.000 -14.700 -3.874) 15.202 16.479 ( 0.000 -12.690 4.021) 13.312 16.562 ( 0.000 -12.116 -2.838) 12.444 17.402 ( 0.000 0.055 1.812) 1.813 17.448 ( 0.000 -0.956 -1.561) 1.830 17.689 ( 0.000 -1.777 -1.177) 2.132 17.690 ( 0.000 -2.640 -1.238) 2.916 18.662 ( 0.000 0.288 -2.203) 2.222 18.682 ( 0.000 -1.496 -3.917) 4.193 18.840 ( 0.000 0.715 -0.057) 0.717 18.855 ( 0.000 0.089 -1.957) 1.959 19.016 ( 0.000 -1.142 1.355) 1.772 19.025 ( 0.000 -2.315 0.336) 2.339 19.138 ( 0.000 -0.259 1.745) 1.764 19.158 ( 0.000 -1.439 0.411) 1.496 28.316 ( 0.000 4.511 4.483) 6.360 28.394 ( 0.000 3.534 0.056) 3.534 28.494 ( 0.000 5.550 -2.632) 6.143 28.523 ( 0.000 3.282 -7.005) 7.736 28.750 ( 0.000 2.723 1.888) 3.314 28.769 ( 0.000 2.640 0.306) 2.657 28.917 ( 0.000 4.129 1.718) 4.472 28.980 ( 0.000 2.134 -4.286) 4.788 29.319 ( 0.000 8.788 2.922) 9.261 29.394 ( 0.000 6.994 -2.552) 7.445 29.745 ( 0.000 -3.506 1.296) 3.737 29.766 ( 0.000 -2.720 -0.496) 2.765 29.858 ( 0.000 2.697 1.276) 2.983 29.897 ( 0.000 -0.106 -2.617) 2.619 29.983 ( 0.000 -0.087 2.512) 2.514 30.028 ( 0.000 -0.605 -0.066) 0.608 30.218 ( 0.000 7.011 3.641) 7.900 30.298 ( 0.000 7.079 -2.715) 7.582 30.513 ( 0.000 -1.447 4.412) 4.643 30.659 ( 0.000 -1.294 -7.274) 7.389 31.268 ( 0.000 13.219 2.234) 13.406 31.314 ( 0.000 12.980 -1.308) 13.046 31.614 ( 0.000 -2.492 2.146) 3.289 31.645 ( 0.000 -0.647 -0.541) 0.844 31.877 ( 0.000 -14.135 3.136) 14.479 31.985 ( 0.000 -17.963 -5.072) 18.665 32.618 ( 0.000 -1.247 0.352) 1.295 32.625 ( 0.000 -1.430 -0.400) 1.485 32.701 ( 0.000 -1.318 1.543) 2.029 32.737 ( 0.000 -1.769 -1.488) 2.312 34.181 ( 0.000 -22.354 21.797) 31.222 34.579 ( 0.000 -30.412 -11.613) 32.554 ======================= Grid point 82 (32/40) ======================= q-point: ( 0.12 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 10.984 11.430 22.503) 27.526 1.941 ( 10.702 -0.514 -19.252) 22.033 2.312 ( 22.558 22.539 7.414) 32.739 2.486 ( 29.605 21.383 -2.494) 36.605 2.642 ( 5.690 10.549 -3.257) 12.421 2.740 ( 7.690 13.495 -0.477) 15.540 2.754 ( 6.297 10.356 -2.800) 12.440 2.881 ( 8.167 10.151 -14.738) 19.671 3.192 ( 16.894 19.105 -2.527) 25.628 3.206 ( 9.073 17.634 -0.075) 19.832 3.367 ( 10.677 20.235 -0.482) 22.884 3.561 ( 9.504 17.378 -11.680) 22.994 3.582 ( 0.996 19.875 2.000) 20.000 3.616 ( -2.297 13.344 1.235) 13.597 3.836 ( 4.864 9.362 -0.169) 10.551 3.857 ( 3.512 7.758 -1.397) 8.630 4.141 ( 2.597 13.254 2.752) 13.784 4.217 ( -0.327 16.863 -4.242) 17.392 4.391 ( 7.964 7.294 4.796) 11.816 4.465 ( 8.876 11.648 -2.036) 14.786 4.655 ( 3.455 7.212 15.414) 17.365 4.689 ( 5.182 3.165 3.789) 7.157 4.761 ( 6.504 2.284 -1.448) 7.044 4.823 ( 7.980 -0.457 3.934) 8.908 4.869 ( 4.250 1.821 2.087) 5.073 4.917 ( -2.928 6.633 -4.700) 8.641 5.015 ( 2.589 -3.290 0.688) 4.243 5.067 ( -4.471 1.708 -0.758) 4.846 5.164 ( 6.909 -1.122 2.349) 7.383 5.271 ( 9.528 2.050 -5.186) 11.040 5.366 ( -1.538 8.574 5.797) 10.464 5.486 ( -2.820 4.723 -3.624) 6.587 5.591 ( 6.205 -5.365 8.290) 11.663 5.715 ( 0.025 1.207 -2.915) 3.155 5.888 ( -0.895 5.471 6.546) 8.578 5.997 ( -8.802 7.233 -0.588) 11.408 6.128 ( -10.800 15.041 4.411) 19.035 6.202 ( -10.259 11.589 3.216) 15.808 6.256 ( -9.049 14.794 -1.000) 17.370 6.294 ( -4.431 2.677 -5.286) 7.399 6.373 ( -3.748 5.055 1.503) 6.470 6.430 ( -2.172 0.898 -1.330) 2.701 6.635 ( -4.891 9.622 5.537) 12.131 6.825 ( -15.517 13.136 -7.761) 21.762 7.071 ( 8.420 5.168 0.797) 9.911 7.086 ( 10.803 3.682 -1.670) 11.535 7.188 ( 11.329 17.790 -0.855) 21.108 7.213 ( 4.369 6.627 -0.915) 7.990 7.354 ( 8.646 11.666 3.541) 14.946 7.402 ( 6.185 23.820 -1.418) 24.651 7.410 ( 3.285 10.565 -0.791) 11.092 7.555 ( 10.306 3.251 -2.454) 11.082 7.597 ( 6.305 -2.169 -5.005) 8.337 7.748 ( 8.466 -2.260 -9.591) 12.991 8.250 ( 2.754 -13.887 1.748) 14.265 8.284 ( 3.985 -13.449 -1.175) 14.076 8.410 ( -2.411 -9.099 5.396) 10.850 8.507 ( 4.206 -15.858 -1.250) 16.454 8.595 ( -0.067 -16.173 -0.459) 16.180 8.660 ( -6.179 -13.757 -7.037) 16.642 9.428 ( 2.633 -1.817 -1.300) 3.453 9.468 ( 5.336 -1.801 -5.343) 7.763 9.751 ( 2.600 -20.468 1.492) 20.687 9.771 ( 1.270 -20.999 -0.710) 21.049 9.812 ( 4.456 -12.188 3.104) 13.343 9.857 ( 3.242 -18.479 -1.757) 18.843 9.987 ( -1.101 -10.010 2.075) 10.282 10.033 ( 1.808 -2.243 -1.489) 3.243 10.163 ( 2.300 0.479 4.340) 4.935 10.213 ( 4.723 -1.446 0.973) 5.035 10.357 ( 2.683 -6.066 0.548) 6.655 10.372 ( 3.632 -5.553 -0.585) 6.661 10.426 ( -0.604 9.552 2.836) 9.983 10.463 ( 1.096 2.226 3.951) 4.666 10.539 ( 3.337 5.236 -1.883) 6.488 10.725 ( 2.251 -3.342 -11.417) 12.107 11.072 ( 2.734 -14.023 8.700) 16.728 11.113 ( 1.873 -12.865 3.358) 13.428 11.363 ( 3.987 -20.128 8.159) 22.082 11.403 ( 3.712 -14.347 4.556) 15.504 12.839 ( 0.000 0.876 0.215) 0.902 12.848 ( 0.013 0.589 -0.434) 0.732 13.633 ( -4.767 6.141 0.551) 7.794 13.649 ( -4.261 5.806 -0.863) 7.254 13.676 ( -5.987 2.463 0.450) 6.490 13.692 ( -5.419 2.311 -0.131) 5.893 13.963 ( -4.888 -3.141 3.592) 6.830 14.039 ( -4.790 -4.714 -2.623) 7.214 15.067 ( 2.361 4.910 4.226) 6.894 15.176 ( 2.576 5.300 -3.962) 7.101 15.232 ( 3.196 10.164 1.105) 10.712 15.293 ( 0.996 9.232 -4.257) 10.215 15.380 ( -0.159 -1.139 4.200) 4.355 15.478 ( -0.436 0.119 -3.937) 3.963 15.564 ( -0.975 8.779 1.663) 8.988 15.596 ( -0.614 7.419 -0.629) 7.471 16.126 ( -3.477 -13.192 2.267) 13.829 16.199 ( -3.355 -13.482 -3.920) 14.436 16.452 ( -2.790 -11.534 4.776) 12.792 16.555 ( -1.762 -11.511 -3.720) 12.225 17.402 ( -0.072 0.596 1.106) 1.259 17.447 ( -0.665 -0.620 -2.223) 2.402 17.574 ( -8.395 -1.018 0.487) 8.471 17.608 ( -6.287 -1.738 -2.129) 6.861 18.707 ( 3.984 0.639 -1.955) 4.484 18.727 ( 2.897 0.472 -3.709) 4.730 18.866 ( 0.797 0.386 -0.455) 0.995 18.881 ( 2.676 -0.410 -1.483) 3.087 19.082 ( 5.225 -2.056 1.024) 5.708 19.098 ( 4.812 -3.601 -0.849) 6.069 19.154 ( 3.443 -3.495 3.262) 5.891 19.195 ( 4.325 -4.828 0.037) 6.482 28.322 ( 0.601 4.115 4.022) 5.785 28.399 ( 0.506 3.028 -0.548) 3.118 28.487 ( -0.519 5.058 -1.867) 5.417 28.525 ( 0.147 3.365 -6.449) 7.276 28.750 ( -0.115 2.651 2.353) 3.547 28.778 ( 0.577 2.548 0.290) 2.628 28.901 ( -1.541 3.701 0.847) 4.097 28.957 ( -2.503 2.021 -4.503) 5.534 29.277 ( -3.676 7.900 3.246) 9.298 29.357 ( -3.670 7.274 -2.986) 8.677 29.727 ( -2.564 -3.728 1.269) 4.700 29.770 ( 0.089 -2.769 -1.413) 3.110 29.867 ( 0.636 3.144 1.944) 3.751 29.899 ( 0.045 1.394 -1.981) 2.423 29.989 ( -0.140 0.595 2.213) 2.296 30.036 ( 0.424 -0.267 -0.311) 0.590 30.168 ( -4.093 4.904 3.118) 7.108 30.227 ( -6.482 5.325 -0.732) 8.420 30.478 ( -4.913 -1.773 5.262) 7.414 30.597 ( -10.344 -2.244 -3.198) 11.057 30.939 ( -34.223 4.058 13.159) 36.890 31.255 ( -20.960 -0.699 -9.329) 22.953 31.303 ( -0.537 13.391 2.508) 13.635 31.385 ( -8.329 8.244 -3.906) 12.353 31.703 ( -1.950 1.571 1.230) 2.790 31.740 ( -0.216 2.178 -1.790) 2.827 32.433 ( -16.794 -2.192 1.333) 16.989 32.462 ( -14.326 -1.986 -1.012) 14.498 33.405 ( 42.677 -11.409 2.942) 44.274 33.540 ( 45.939 -15.705 -9.665) 49.502 34.391 ( 18.453 -25.751 18.255) 36.563 34.711 ( 11.579 -29.187 -9.342) 32.760 ======================= Grid point 83 (33/40) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 16.674 10.928 13.742) 24.213 2.152 ( 10.408 0.922 -22.459) 24.770 2.697 ( 14.000 8.926 3.831) 17.040 2.765 ( 6.345 0.620 2.268) 6.766 2.845 ( 6.695 11.277 1.192) 13.169 2.870 ( 5.776 10.454 -0.589) 11.958 3.046 ( 15.006 22.248 -12.134) 29.451 3.116 ( 16.805 13.975 -10.050) 24.057 3.332 ( 1.001 19.025 2.415) 19.204 3.421 ( -1.703 13.742 -3.301) 14.235 3.574 ( 6.008 7.975 -0.139) 9.986 3.614 ( 9.363 7.084 -1.849) 11.886 3.673 ( 10.337 4.274 1.131) 11.243 3.824 ( 10.204 3.545 -11.472) 15.757 3.995 ( 7.676 7.295 2.884) 10.975 4.056 ( 15.739 10.809 -1.531) 19.155 4.231 ( 5.096 17.688 3.470) 18.731 4.312 ( 10.982 19.183 -3.233) 22.340 4.525 ( -0.332 5.729 4.582) 7.344 4.568 ( -2.345 3.857 10.008) 10.979 4.635 ( 2.750 13.362 1.760) 13.755 4.701 ( -10.305 3.832 -5.591) 12.334 4.725 ( 0.301 6.942 9.655) 11.895 4.914 ( 1.629 4.111 -2.782) 5.225 4.966 ( 5.407 0.849 5.472) 7.739 5.031 ( 2.930 0.554 1.560) 3.365 5.050 ( -0.635 0.854 9.863) 9.920 5.099 ( -2.274 6.736 5.552) 9.020 5.249 ( 12.211 9.237 -4.873) 16.068 5.303 ( 2.018 18.036 -7.341) 19.577 5.418 ( 5.581 13.633 -0.776) 14.752 5.456 ( -1.400 6.979 -4.816) 8.594 5.695 ( 0.709 9.977 3.468) 10.586 5.769 ( -10.074 15.995 -0.377) 18.907 5.849 ( 7.840 -0.244 7.572) 10.902 5.941 ( 1.911 15.522 6.166) 16.811 6.060 ( -1.694 15.984 -1.411) 16.135 6.093 ( 0.051 4.684 -8.080) 9.340 6.238 ( 8.718 5.790 2.101) 10.675 6.309 ( 3.456 9.677 -2.013) 10.471 6.390 ( 6.470 3.727 2.245) 7.796 6.440 ( 8.168 0.778 -0.036) 8.206 6.566 ( -1.781 8.274 3.317) 9.090 6.617 ( 8.630 7.372 -0.577) 11.365 7.169 ( 1.173 -0.311 -0.016) 1.214 7.211 ( 2.138 -1.879 -2.133) 3.557 7.330 ( 5.939 3.503 4.664) 8.324 7.416 ( 8.207 8.753 -1.718) 12.122 7.488 ( 4.902 7.534 -1.416) 9.099 7.512 ( 6.378 11.311 -3.853) 13.544 7.564 ( 8.355 9.870 3.859) 13.495 7.733 ( 5.735 1.811 -6.798) 9.077 7.808 ( 15.063 4.378 2.094) 15.826 7.949 ( 12.992 -3.625 -8.001) 15.683 8.288 ( -1.462 -0.839 7.404) 7.594 8.367 ( 5.972 -14.704 2.381) 16.049 8.433 ( 6.987 -16.724 -2.847) 18.347 8.502 ( -3.746 -7.429 -8.416) 11.835 8.632 ( 4.446 -15.842 2.322) 16.617 8.686 ( 6.799 -16.320 -2.243) 17.821 9.478 ( 2.000 -0.061 -0.367) 2.035 9.570 ( 4.086 -3.139 -7.390) 9.009 9.790 ( 1.537 -24.716 0.238) 24.765 9.795 ( 1.272 -24.952 -0.445) 24.988 9.873 ( 1.278 -17.684 1.112) 17.765 9.890 ( 0.418 -20.133 -1.854) 20.223 9.967 ( -0.979 -3.143 5.216) 6.168 10.053 ( -0.603 0.640 -1.931) 2.122 10.201 ( 0.376 1.175 4.188) 4.366 10.279 ( 0.961 0.298 -0.913) 1.359 10.394 ( 0.717 -2.231 2.884) 3.716 10.406 ( -0.748 6.520 3.729) 7.548 10.461 ( 4.051 -5.310 -1.891) 6.941 10.487 ( 1.127 5.448 -2.609) 6.145 10.629 ( 4.708 1.435 0.274) 4.930 10.756 ( 0.945 -0.999 -8.800) 8.907 11.062 ( -3.683 -11.750 5.782) 13.604 11.112 ( -2.265 -11.023 2.871) 11.614 11.357 ( -5.612 -14.328 8.123) 17.401 11.440 ( -4.861 -17.055 3.566) 18.090 12.861 ( 2.811 1.108 0.364) 3.043 12.880 ( 4.216 -0.012 -1.192) 4.381 13.506 ( -7.768 4.977 1.523) 9.351 13.545 ( -5.412 5.050 -0.401) 7.413 13.551 ( -4.977 3.281 -1.584) 6.168 13.562 ( -7.105 4.764 -1.109) 8.626 13.835 ( -7.461 -2.589 3.725) 8.732 13.911 ( -7.583 -3.848 -2.550) 8.877 15.128 ( 3.373 1.726 3.408) 5.096 15.224 ( 1.781 2.047 -4.285) 5.072 15.305 ( 2.877 3.181 0.805) 4.364 15.331 ( 1.328 1.519 -1.219) 2.358 15.423 ( 6.355 4.693 2.647) 8.332 15.490 ( 3.028 2.382 -2.705) 4.708 15.562 ( 1.060 10.208 2.166) 10.489 15.601 ( 1.483 7.897 -0.981) 8.094 16.032 ( -5.637 -9.912 2.361) 11.644 16.105 ( -5.835 -10.076 -3.824) 12.255 16.358 ( -6.867 -8.669 4.911) 12.100 16.457 ( -8.226 -8.687 -3.257) 12.399 17.369 ( -4.585 1.336 0.434) 4.796 17.400 ( 0.063 1.004 -1.646) 1.929 17.498 ( -0.122 -1.569 0.440) 1.634 17.520 ( -2.016 -3.017 -1.541) 3.942 18.769 ( 1.188 2.644 -2.039) 3.544 18.779 ( 2.233 2.639 -3.046) 4.607 18.875 ( 0.314 1.517 -0.559) 1.647 18.900 ( -0.659 1.810 -2.195) 2.920 19.171 ( 4.777 -4.601 2.657) 7.145 19.203 ( 5.697 -5.896 -0.492) 8.213 19.284 ( 6.605 -8.618 1.613) 10.978 19.300 ( 4.841 -9.126 0.621) 10.349 28.339 ( 1.102 3.179 3.098) 4.574 28.415 ( 1.044 2.068 -1.896) 2.994 28.478 ( -0.343 4.114 -0.195) 4.132 28.526 ( -0.140 3.483 -5.428) 6.451 28.742 ( -0.686 2.195 2.468) 3.374 28.776 ( -0.945 1.609 1.133) 2.183 28.859 ( -2.743 3.141 -1.255) 4.355 28.873 ( -5.426 2.913 -3.942) 7.312 29.194 ( -4.180 5.810 3.282) 7.874 29.261 ( -5.324 7.215 -2.319) 9.262 29.579 ( -12.323 -2.294 7.756) 14.740 29.712 ( -7.674 -3.958 -5.017) 9.986 29.865 ( -0.684 2.596 4.767) 5.471 29.889 ( -0.107 1.972 1.777) 2.657 29.980 ( 0.972 1.276 0.360) 1.644 30.018 ( -3.732 2.008 -1.006) 4.356 30.102 ( -2.714 1.311 5.573) 6.336 30.122 ( -0.362 1.643 1.127) 2.025 30.222 ( -8.935 1.400 4.514) 10.108 30.362 ( -10.696 -2.115 -1.857) 11.060 30.750 ( 1.423 1.718 -1.730) 2.823 30.850 ( -7.319 -0.808 -9.629) 12.122 31.336 ( 1.539 14.163 3.845) 14.756 31.411 ( 2.556 14.481 -1.957) 14.834 31.684 ( -1.191 5.985 1.532) 6.292 31.737 ( -1.453 5.519 -2.952) 6.425 32.041 ( -19.865 -2.259 3.867) 20.363 32.120 ( -17.887 -2.227 -2.625) 18.216 34.176 ( 32.969 -13.810 2.265) 35.816 34.272 ( 28.140 -13.408 -6.203) 31.782 34.789 ( 18.187 -29.071 9.142) 35.489 34.963 ( 11.804 -26.589 -5.588) 29.623 ======================= Grid point 84 (34/40) ======================= q-point: ( 0.38 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 15.433 10.868 2.151) 18.998 2.307 ( 3.392 7.204 -22.035) 23.430 2.850 ( 4.157 -5.008 0.307) 6.515 2.895 ( 4.177 4.093 -0.603) 5.880 2.972 ( 6.235 10.352 0.886) 12.117 3.003 ( 6.311 5.094 -2.901) 8.613 3.172 ( -1.463 24.270 3.295) 24.536 3.249 ( -4.841 16.124 -2.124) 16.968 3.432 ( 13.494 14.924 -2.446) 20.269 3.516 ( 12.614 11.553 -5.150) 17.863 3.715 ( 5.675 -2.790 -3.942) 7.451 3.741 ( 3.766 -0.618 -6.427) 7.475 3.884 ( 9.251 10.460 3.862) 14.488 3.929 ( 3.684 10.144 0.332) 10.797 4.081 ( 1.924 -2.251 3.531) 4.608 4.206 ( -4.226 -0.829 -6.950) 8.176 4.291 ( -5.478 6.797 1.316) 8.829 4.340 ( -7.333 7.092 -1.368) 10.292 4.387 ( -2.195 13.023 6.084) 14.540 4.510 ( -6.239 9.462 -1.113) 11.388 4.660 ( 3.812 4.268 2.937) 6.432 4.711 ( 0.484 5.123 3.396) 6.166 4.771 ( 4.009 7.948 4.711) 10.072 4.865 ( -2.555 9.466 -1.226) 9.881 4.955 ( -1.574 9.966 4.053) 10.873 5.022 ( -0.487 12.157 6.269) 13.687 5.068 ( 0.723 8.113 -2.213) 8.441 5.140 ( 4.666 8.234 -0.884) 9.506 5.297 ( 0.059 17.991 4.043) 18.440 5.385 ( -3.123 10.446 -3.917) 11.585 5.455 ( 0.860 22.462 0.296) 22.481 5.497 ( -0.656 16.495 -2.817) 16.746 5.693 ( 1.952 11.716 10.090) 15.585 5.768 ( 2.639 2.141 5.027) 6.068 6.017 ( 5.699 10.393 -2.539) 12.122 6.048 ( 6.187 11.609 -1.659) 13.260 6.095 ( 9.509 15.326 0.176) 18.037 6.124 ( 4.032 12.730 -2.763) 13.636 6.229 ( 1.994 12.895 2.049) 13.208 6.287 ( 0.856 10.230 -1.979) 10.455 6.582 ( 10.040 3.467 1.465) 10.722 6.633 ( 11.559 5.568 -2.287) 13.032 6.833 ( 5.937 5.689 5.269) 9.766 6.925 ( 7.506 7.401 -0.673) 10.562 7.152 ( -1.131 0.241 1.175) 1.649 7.228 ( 1.733 -2.846 -2.134) 3.957 7.465 ( 8.933 0.490 3.764) 9.706 7.513 ( 3.676 2.537 -0.992) 4.576 7.558 ( 1.479 3.493 2.273) 4.422 7.638 ( 3.108 8.411 0.846) 9.007 7.684 ( 4.778 -3.166 -4.109) 7.053 7.803 ( 0.911 0.906 -7.144) 7.258 8.145 ( 16.759 -1.455 1.332) 16.875 8.208 ( 9.614 -6.249 -2.213) 11.678 8.386 ( 14.631 -1.764 2.585) 14.961 8.507 ( 8.829 -11.560 0.125) 14.546 8.540 ( 7.643 -5.582 -4.767) 10.598 8.593 ( 7.418 -13.188 -3.175) 15.461 8.732 ( 4.600 -15.605 3.477) 16.636 8.813 ( 5.019 -15.180 -3.493) 16.365 9.492 ( -0.852 0.513 2.459) 2.653 9.592 ( -3.167 -2.811 -4.439) 6.135 9.806 ( -0.165 -18.847 0.121) 18.848 9.819 ( 0.575 -20.726 -0.713) 20.746 9.884 ( 0.211 -22.875 -0.504) 22.881 9.896 ( 1.799 -19.774 0.566) 19.863 9.962 ( 0.680 -4.933 1.463) 5.190 10.010 ( -3.105 -3.117 -1.686) 4.712 10.158 ( -3.805 0.959 3.706) 5.398 10.248 ( -2.856 0.766 -3.962) 4.944 10.389 ( -1.013 2.914 4.247) 5.249 10.396 ( -0.218 -0.174 3.682) 3.692 10.503 ( 0.488 2.714 -4.486) 5.266 10.526 ( 1.904 -0.070 -5.096) 5.440 10.709 ( 3.323 -1.447 1.606) 3.964 10.770 ( 0.473 -3.080 -3.690) 4.830 10.906 ( -12.879 -11.032 9.635) 19.505 11.021 ( -7.730 -9.813 -0.934) 12.527 11.131 ( -11.054 -8.618 7.346) 15.825 11.238 ( -11.943 -7.514 -0.646) 14.125 12.973 ( 8.050 1.523 1.516) 8.332 13.022 ( 9.378 -0.473 -2.328) 9.674 13.337 ( -8.847 5.378 2.603) 10.676 13.410 ( -8.196 4.720 -2.702) 9.836 13.459 ( -2.266 4.767 0.700) 5.324 13.493 ( -1.526 2.735 -2.802) 4.202 13.687 ( -6.262 -1.457 3.713) 7.424 13.755 ( -7.390 -2.341 -2.141) 8.042 15.189 ( 2.505 -0.851 2.098) 3.377 15.243 ( -0.003 -0.263 -2.222) 2.238 15.326 ( 0.316 -2.755 0.867) 2.906 15.342 ( -0.188 -2.357 -0.459) 2.408 15.596 ( 7.426 6.353 1.181) 9.843 15.620 ( 6.169 5.964 0.702) 8.609 15.633 ( 9.756 4.111 -0.149) 10.588 15.666 ( 5.434 6.513 -1.563) 8.625 15.917 ( -4.951 -4.563 2.019) 7.029 15.979 ( -6.151 -4.987 -3.227) 8.551 16.175 ( -11.034 -4.953 3.448) 12.576 16.240 ( -12.675 -5.285 -2.074) 13.888 17.352 ( 2.620 0.740 2.687) 3.825 17.422 ( 2.066 -0.134 -2.562) 3.294 17.491 ( -1.169 -1.456 0.274) 1.887 17.499 ( -0.888 -2.539 -0.428) 2.723 18.777 ( 0.115 3.688 -0.567) 3.733 18.799 ( 0.218 3.511 -2.583) 4.365 18.876 ( -0.896 1.962 -2.782) 3.520 18.885 ( -0.088 2.200 -3.619) 4.236 19.267 ( 4.295 -6.136 3.829) 8.412 19.306 ( 3.790 -6.975 0.419) 7.949 19.359 ( 1.887 -8.624 2.187) 9.095 19.382 ( 2.369 -9.517 0.250) 9.810 28.366 ( 1.534 2.610 2.092) 3.680 28.429 ( -0.211 2.538 -2.729) 3.733 28.478 ( 0.527 2.334 0.841) 2.536 28.515 ( -0.893 3.298 -2.964) 4.524 28.724 ( -1.190 0.759 1.275) 1.902 28.750 ( -0.797 1.057 1.860) 2.283 28.759 ( -3.811 2.611 -1.519) 4.863 28.816 ( -2.459 2.315 -3.235) 4.677 29.125 ( -2.318 3.256 2.489) 4.708 29.162 ( -4.138 4.685 -0.446) 6.267 29.383 ( -5.290 -4.128 6.986) 9.687 29.511 ( -10.073 -5.111 -3.994) 11.981 29.858 ( -0.216 1.380 2.874) 3.195 29.895 ( -0.385 1.416 -0.040) 1.468 29.931 ( -2.248 0.840 2.074) 3.172 29.991 ( -1.366 0.565 -3.153) 3.482 30.109 ( 1.502 1.674 1.557) 2.735 30.119 ( 0.998 1.583 1.306) 2.282 30.156 ( -0.425 1.582 2.239) 2.774 30.213 ( -3.745 -0.193 -1.537) 4.053 30.846 ( 8.038 1.910 -0.918) 8.313 30.885 ( 8.099 0.577 -4.127) 9.108 31.305 ( -6.744 10.095 3.833) 12.731 31.397 ( -7.913 10.372 -3.584) 13.529 31.619 ( -6.242 4.252 1.508) 7.701 31.641 ( -2.879 8.566 -0.327) 9.043 31.791 ( -3.941 6.166 1.238) 7.422 31.832 ( -8.680 2.656 -1.915) 9.278 34.703 ( 18.970 -14.576 -0.115) 23.924 34.715 ( 16.235 -13.178 -1.147) 20.942 35.056 ( 8.230 -25.741 3.599) 27.263 35.136 ( 4.740 -23.786 -2.908) 24.427 ======================= Grid point 85 (35/40) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( -8.195 10.754 -10.703) 17.244 2.256 ( 8.195 10.754 -10.703) 17.244 2.913 ( -1.722 -1.914 -4.051) 4.800 2.913 ( 1.722 -1.914 -4.051) 4.800 3.070 ( -1.135 12.603 0.240) 12.657 3.070 ( 1.135 12.603 0.240) 12.657 3.154 ( -2.784 13.509 0.536) 13.803 3.154 ( 2.784 13.509 0.536) 13.803 3.691 ( -7.877 9.277 -0.712) 12.190 3.691 ( 7.877 9.277 -0.712) 12.190 3.729 ( -6.164 3.799 -2.383) 7.623 3.729 ( 6.164 3.799 -2.383) 7.623 4.020 ( -5.651 4.174 2.740) 7.541 4.020 ( 5.651 4.174 2.740) 7.541 4.071 ( -5.183 1.791 1.696) 5.740 4.071 ( 5.183 1.791 1.696) 5.740 4.252 ( -1.376 3.508 -4.103) 5.571 4.252 ( 1.376 3.508 -4.103) 5.571 4.346 ( -3.872 10.628 -0.886) 11.346 4.346 ( 3.872 10.628 -0.886) 11.346 4.736 ( -2.203 5.929 4.269) 7.631 4.736 ( 2.204 5.929 4.269) 7.631 4.787 ( -3.948 8.752 0.091) 9.602 4.787 ( 3.948 8.752 0.091) 9.602 5.003 ( -3.240 11.249 5.067) 12.756 5.003 ( 3.240 11.249 5.067) 12.756 5.141 ( -4.939 10.094 -3.848) 11.878 5.141 ( 4.939 10.094 -3.848) 11.878 5.316 ( -2.846 16.264 2.469) 16.694 5.316 ( 2.846 16.264 2.469) 16.694 5.458 ( -0.962 22.159 -0.886) 22.197 5.458 ( 0.962 22.159 -0.886) 22.197 5.749 ( -2.962 4.791 8.517) 10.211 5.749 ( 2.962 4.791 8.517) 10.211 6.024 ( -0.162 7.621 -2.378) 7.985 6.024 ( 0.162 7.621 -2.378) 7.985 6.261 ( -0.538 19.609 -0.158) 19.617 6.261 ( 0.538 19.609 -0.158) 19.617 6.368 ( -1.849 9.381 -1.670) 9.706 6.368 ( 1.849 9.381 -1.670) 9.706 6.719 ( -5.692 8.387 2.682) 10.485 6.719 ( 5.692 8.387 2.682) 10.485 6.851 ( -7.315 7.176 -1.951) 10.431 6.851 ( 7.315 7.176 -1.951) 10.431 7.205 ( -4.523 -1.604 1.768) 5.114 7.205 ( 4.523 -1.604 1.768) 5.114 7.553 ( -0.834 2.399 0.880) 2.688 7.553 ( 0.834 2.399 0.880) 2.688 7.630 ( -3.709 1.388 2.733) 4.812 7.630 ( 3.709 1.388 2.733) 4.812 7.764 ( -3.529 -2.126 -6.866) 8.007 7.764 ( 3.529 -2.126 -6.866) 8.007 8.342 ( -0.690 -6.960 -0.333) 7.002 8.342 ( 0.690 -6.960 -0.333) 7.002 8.623 ( -3.557 -8.693 0.631) 9.414 8.623 ( 3.557 -8.693 0.631) 9.414 8.669 ( -1.668 -9.859 -2.237) 10.246 8.669 ( 1.668 -9.859 -2.237) 10.246 8.835 ( -4.737 -12.733 -1.701) 13.691 8.835 ( 4.737 -12.733 -1.701) 13.692 9.486 ( -3.243 1.314 0.495) 3.534 9.486 ( 3.243 1.314 0.495) 3.534 9.808 ( -0.759 -16.415 -0.480) 16.440 9.808 ( 0.759 -16.415 -0.480) 16.440 9.914 ( -1.834 -21.450 0.777) 21.543 9.914 ( 1.834 -21.450 0.777) 21.543 9.975 ( -0.537 -8.501 -0.957) 8.572 9.975 ( 0.537 -8.501 -0.957) 8.572 10.165 ( -6.405 0.225 -0.176) 6.412 10.165 ( 6.405 0.225 -0.176) 6.412 10.380 ( -1.055 -0.271 3.619) 3.780 10.380 ( 1.055 -0.271 3.619) 3.780 10.513 ( -1.488 1.441 -4.124) 4.615 10.513 ( 1.488 1.441 -4.124) 4.615 10.735 ( -1.507 -5.001 5.064) 7.275 10.735 ( 1.507 -5.001 5.064) 7.275 10.822 ( -6.168 -4.459 -0.970) 7.672 10.822 ( 6.168 -4.459 -0.970) 7.672 11.078 ( -3.421 -6.442 0.959) 7.357 11.078 ( 3.421 -6.442 0.959) 7.357 13.154 ( -9.340 3.584 2.430) 10.295 13.154 ( 9.340 3.584 2.430) 10.295 13.226 ( -10.150 1.557 -3.279) 10.780 13.226 ( 10.150 1.557 -3.279) 10.780 13.459 ( -1.796 3.783 0.209) 4.193 13.459 ( 1.796 3.783 0.209) 4.193 13.644 ( -2.615 -0.765 0.042) 2.725 13.644 ( 2.615 -0.765 0.042) 2.725 15.227 ( -1.376 -1.213 0.217) 1.847 15.227 ( 1.376 -1.213 0.217) 1.847 15.334 ( -0.475 -3.316 0.193) 3.356 15.334 ( 0.475 -3.316 0.193) 3.356 15.691 ( -2.325 3.589 0.994) 4.390 15.691 ( 2.325 3.589 0.994) 4.390 15.765 ( -1.508 3.432 -1.233) 3.946 15.765 ( 1.508 3.432 -1.233) 3.946 15.926 ( -4.146 -0.730 0.414) 4.230 15.926 ( 4.146 -0.730 0.414) 4.230 16.001 ( -5.443 -3.268 -0.235) 6.353 16.001 ( 5.443 -3.268 -0.235) 6.353 17.431 ( -3.885 -0.318 1.591) 4.210 17.431 ( 3.885 -0.318 1.591) 4.210 17.472 ( -1.769 -1.531 -1.045) 2.562 17.472 ( 1.769 -1.531 -1.045) 2.562 18.789 ( -0.977 3.647 -0.645) 3.830 18.789 ( 0.977 3.647 -0.645) 3.830 18.874 ( -0.704 2.202 -4.616) 5.162 18.874 ( 0.704 2.202 -4.616) 5.162 19.328 ( -1.459 -7.271 3.383) 8.151 19.328 ( 1.459 -7.271 3.383) 8.151 19.391 ( -1.110 -8.156 0.493) 8.245 19.391 ( 1.110 -8.156 0.493) 8.245 28.402 ( -1.961 3.003 0.046) 3.587 28.402 ( 1.961 3.003 0.046) 3.587 28.496 ( -0.991 1.871 -0.356) 2.147 28.496 ( 0.991 1.871 -0.356) 2.147 28.715 ( -0.880 0.817 0.243) 1.225 28.715 ( 0.880 0.817 0.243) 1.225 28.767 ( -2.089 1.251 -1.946) 3.117 28.767 ( 2.089 1.251 -1.946) 3.117 29.109 ( -0.913 2.477 1.131) 2.872 29.109 ( 0.913 2.477 1.131) 2.872 29.368 ( -3.506 -4.843 0.771) 6.028 29.368 ( 3.506 -4.843 0.771) 6.028 29.864 ( -1.090 1.704 1.153) 2.328 29.864 ( 1.090 1.704 1.153) 2.328 29.947 ( -2.084 -0.138 -1.040) 2.333 29.947 ( 2.084 -0.138 -1.040) 2.333 30.142 ( -1.336 1.824 1.672) 2.812 30.142 ( 1.336 1.824 1.672) 2.812 30.160 ( -2.333 1.316 0.392) 2.707 30.160 ( 2.333 1.316 0.392) 2.707 31.056 ( -8.437 3.828 -0.144) 9.266 31.056 ( 8.437 3.828 -0.144) 9.266 31.138 ( -9.557 1.325 -1.397) 9.749 31.138 ( 9.557 1.325 -1.397) 9.749 31.603 ( -1.395 11.001 0.517) 11.101 31.603 ( 1.395 11.001 0.517) 11.101 31.758 ( -0.316 7.601 -0.514) 7.625 31.758 ( 0.316 7.601 -0.514) 7.625 34.898 ( -0.544 -14.670 -0.249) 14.682 34.898 ( 0.544 -14.670 -0.249) 14.682 35.151 ( -2.411 -22.755 -0.026) 22.882 35.151 ( 2.411 -22.755 -0.026) 22.882 ======================= Grid point 90 (36/40) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.000 11.650 12.860) 17.352 1.744 ( 0.000 -8.030 -2.761) 8.491 2.552 ( 0.000 18.747 2.993) 18.984 2.603 ( 0.000 13.871 1.218) 13.925 2.726 ( 0.000 5.009 -7.759) 9.235 2.772 ( 0.000 2.132 -11.785) 11.977 2.864 ( 0.000 5.053 -3.588) 6.198 2.911 ( 0.000 0.226 -8.829) 8.832 3.356 ( 0.000 9.818 1.655) 9.957 3.374 ( 0.000 3.373 -3.270) 4.698 3.533 ( 0.000 8.989 0.427) 8.999 3.577 ( 0.000 0.117 -4.103) 4.105 3.748 ( 0.000 -1.483 0.431) 1.545 3.805 ( 0.000 -6.584 -3.459) 7.438 3.929 ( 0.000 2.511 -0.777) 2.628 3.933 ( 0.000 1.026 -0.706) 1.246 4.375 ( 0.000 3.355 -1.451) 3.655 4.396 ( 0.000 5.156 -0.933) 5.240 4.442 ( 0.000 3.121 6.929) 7.599 4.588 ( 0.000 -3.870 -3.345) 5.115 4.627 ( 0.000 6.392 6.014) 8.776 4.672 ( 0.000 -0.810 7.337) 7.382 4.793 ( 0.000 17.940 3.435) 18.266 4.889 ( 0.000 9.368 0.565) 9.385 4.941 ( 0.000 0.798 -1.390) 1.603 4.959 ( 0.000 2.553 -3.567) 4.386 5.109 ( 0.000 -4.712 2.708) 5.435 5.115 ( 0.000 4.399 -0.730) 4.459 5.323 ( 0.000 16.616 3.020) 16.888 5.395 ( 0.000 4.936 4.228) 6.499 5.427 ( 0.000 2.806 -3.895) 4.801 5.460 ( 0.000 10.535 0.886) 10.572 5.603 ( 0.000 3.797 14.061) 14.565 5.724 ( 0.000 0.833 11.602) 11.632 6.011 ( 0.000 5.334 -6.964) 8.772 6.142 ( 0.000 -5.987 -11.267) 12.759 6.367 ( 0.000 0.781 0.524) 0.941 6.371 ( 0.000 -1.092 -0.111) 1.097 6.454 ( 0.000 2.783 0.101) 2.784 6.459 ( 0.000 2.255 -0.132) 2.258 6.528 ( 0.000 7.595 5.388) 9.312 6.602 ( 0.000 3.527 0.018) 3.527 6.846 ( 0.000 5.222 3.203) 6.126 6.942 ( 0.000 -1.212 -2.213) 2.523 7.035 ( 0.000 -4.080 2.911) 5.012 7.082 ( 0.000 -7.196 -1.258) 7.305 7.172 ( 0.000 -2.452 -4.987) 5.557 7.178 ( 0.000 -2.765 -2.935) 4.032 7.434 ( 0.000 -0.649 -4.430) 4.477 7.462 ( 0.000 -2.997 -5.753) 6.487 7.679 ( 0.000 12.443 1.568) 12.542 7.699 ( 0.000 8.892 -0.070) 8.892 7.943 ( 0.000 -0.266 0.371) 0.457 7.968 ( 0.000 -2.095 -1.707) 2.702 8.068 ( 0.000 8.031 -0.427) 8.043 8.092 ( 0.000 3.781 -1.056) 3.926 8.350 ( 0.000 29.314 -3.135) 29.481 8.365 ( 0.000 19.204 -3.279) 19.482 8.519 ( 0.000 15.705 -0.634) 15.718 8.542 ( 0.000 7.837 -2.447) 8.210 9.085 ( 0.000 -35.002 0.772) 35.010 9.117 ( 0.000 -34.154 -2.185) 34.224 9.235 ( 0.000 -21.683 1.629) 21.744 9.270 ( 0.000 -17.253 -1.957) 17.364 9.520 ( 0.000 -7.352 -0.898) 7.406 9.539 ( 0.000 -8.946 -3.312) 9.539 9.909 ( 0.000 2.789 6.127) 6.732 9.962 ( 0.000 0.077 -0.364) 0.372 10.064 ( 0.000 -3.353 4.271) 5.430 10.137 ( 0.000 -11.140 0.634) 11.158 10.174 ( 0.000 1.016 4.024) 4.150 10.222 ( 0.000 -2.716 -0.824) 2.838 10.367 ( 0.000 -3.040 5.274) 6.087 10.394 ( 0.000 -8.574 6.285) 10.631 10.730 ( 0.000 9.910 -0.166) 9.911 10.741 ( 0.000 9.175 -0.787) 9.209 10.851 ( 0.000 3.071 -1.113) 3.267 10.858 ( 0.000 -2.346 0.043) 2.346 11.025 ( 0.000 -11.281 5.313) 12.469 11.114 ( 0.000 -14.443 -1.299) 14.501 12.853 ( 0.000 0.216 0.099) 0.238 12.854 ( 0.000 0.109 0.016) 0.111 13.765 ( 0.000 0.646 -0.212) 0.680 13.768 ( 0.000 0.333 -0.348) 0.482 13.823 ( 0.000 5.891 0.902) 5.959 13.841 ( 0.000 6.835 -0.557) 6.858 13.935 ( 0.000 -4.368 1.955) 4.785 13.977 ( 0.000 -5.729 -1.490) 5.920 15.173 ( 0.000 5.535 3.887) 6.764 15.246 ( 0.000 0.276 -1.052) 1.088 15.353 ( 0.000 0.564 0.178) 0.592 15.389 ( 0.000 0.103 -1.962) 1.964 15.519 ( 0.000 12.865 0.561) 12.878 15.549 ( 0.000 12.258 -1.871) 12.400 15.777 ( 0.000 8.041 2.246) 8.349 15.831 ( 0.000 1.995 -2.446) 3.157 15.844 ( 0.000 -11.679 2.558) 11.956 15.913 ( 0.000 -8.320 -2.415) 8.663 16.201 ( 0.000 -10.805 2.871) 11.180 16.281 ( 0.000 -13.287 -3.263) 13.682 17.413 ( 0.000 0.749 0.526) 0.916 17.430 ( 0.000 -0.806 -0.698) 1.066 17.649 ( 0.000 -0.926 -1.023) 1.380 17.654 ( 0.000 -1.244 -1.344) 1.832 18.669 ( 0.000 0.168 -2.312) 2.318 18.669 ( 0.000 -0.023 -2.573) 2.573 18.848 ( 0.000 0.157 -0.135) 0.207 18.852 ( 0.000 -0.297 -0.884) 0.932 18.995 ( 0.000 -0.555 0.738) 0.923 18.996 ( 0.000 -0.583 0.709) 0.918 19.141 ( 0.000 0.321 0.814) 0.875 19.146 ( 0.000 -0.133 0.549) 0.565 28.409 ( 0.000 3.531 3.982) 5.322 28.443 ( 0.000 0.541 2.335) 2.397 28.573 ( 0.000 1.427 -6.273) 6.433 28.573 ( 0.000 1.715 -5.261) 5.534 28.801 ( 0.000 1.772 2.218) 2.839 28.811 ( 0.000 0.958 1.268) 1.589 28.981 ( 0.000 1.876 0.035) 1.876 29.001 ( 0.000 -0.080 -1.844) 1.846 29.471 ( 0.000 5.004 2.919) 5.793 29.497 ( 0.000 2.558 1.299) 2.869 29.679 ( 0.000 -2.078 0.394) 2.115 29.693 ( 0.000 -3.256 -0.875) 3.371 29.915 ( 0.000 1.519 0.160) 1.527 29.922 ( 0.000 2.475 -0.050) 2.475 29.967 ( 0.000 -0.820 2.652) 2.776 29.998 ( 0.000 -2.172 0.856) 2.335 30.370 ( 0.000 6.227 4.073) 7.441 30.454 ( 0.000 1.388 3.010) 3.315 30.488 ( 0.000 4.148 -2.793) 5.001 30.613 ( 0.000 -3.736 -7.188) 8.101 31.513 ( 0.000 7.412 1.538) 7.570 31.517 ( 0.000 -2.481 0.720) 2.583 31.545 ( 0.000 5.215 0.677) 5.259 31.582 ( 0.000 -6.168 -2.397) 6.617 31.697 ( 0.000 -2.981 0.001) 2.981 31.704 ( 0.000 -4.876 -0.817) 4.944 32.590 ( 0.000 -0.969 0.208) 0.991 32.593 ( 0.000 -1.231 -0.076) 1.234 32.689 ( 0.000 0.222 0.834) 0.863 32.705 ( 0.000 -1.163 -0.443) 1.244 33.889 ( 0.000 -3.979 6.737) 7.824 34.042 ( 0.000 -17.847 -5.529) 18.684 ======================= Grid point 91 (37/40) ======================= q-point: ( 0.12 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 10.473 11.259 11.487) 19.194 1.844 ( 9.646 -7.718 -2.984) 12.708 2.653 ( 6.231 7.729 -0.582) 9.945 2.702 ( 3.474 1.229 -4.353) 5.704 2.873 ( 9.695 9.042 -5.200) 14.240 2.915 ( 2.957 3.735 -5.513) 7.286 3.002 ( 18.147 9.902 -1.131) 20.704 3.034 ( 20.415 7.709 -10.232) 24.102 3.406 ( 3.925 0.317 -4.239) 5.785 3.433 ( 3.579 0.073 -4.754) 5.951 3.612 ( 9.499 12.716 3.489) 16.251 3.693 ( 8.379 3.322 -3.440) 9.648 3.747 ( 0.189 0.600 1.597) 1.716 3.813 ( 0.922 -1.875 -2.314) 3.118 3.963 ( 5.053 2.537 -0.565) 5.682 3.974 ( 4.416 2.027 -3.433) 5.949 4.426 ( 4.070 9.253 2.394) 10.388 4.464 ( 2.571 4.377 0.374) 5.090 4.540 ( 7.788 -0.272 3.896) 8.713 4.607 ( 1.247 -5.618 1.419) 5.927 4.680 ( 5.224 3.008 6.729) 9.035 4.723 ( 8.307 -2.089 6.994) 11.059 4.836 ( 5.520 10.556 0.721) 11.934 4.896 ( 0.927 8.526 2.124) 8.835 4.992 ( -0.618 -0.260 1.265) 1.431 5.057 ( -5.499 2.251 -0.822) 5.999 5.117 ( 8.669 2.236 -0.556) 8.970 5.149 ( 3.889 4.774 2.240) 6.552 5.295 ( -1.253 12.903 0.930) 12.997 5.379 ( -3.416 3.607 -2.075) 5.384 5.481 ( 11.875 1.265 3.763) 12.521 5.515 ( 10.655 -0.005 0.306) 10.659 5.667 ( 9.267 16.791 7.864) 20.729 5.812 ( 6.335 5.387 -1.125) 8.392 6.013 ( 2.738 6.106 -0.772) 6.736 6.097 ( -3.563 0.740 -5.348) 6.468 6.290 ( -7.247 -0.970 2.461) 7.714 6.311 ( -7.108 0.731 -0.877) 7.199 6.347 ( -2.737 4.477 1.153) 5.372 6.400 ( -1.934 -0.112 -0.663) 2.047 6.548 ( -1.605 9.449 2.214) 9.837 6.576 ( -6.194 12.895 -1.189) 14.355 6.732 ( -3.744 -2.708 6.530) 7.999 6.870 ( -11.213 -9.390 -3.749) 15.099 7.073 ( 6.731 0.583 -1.884) 7.013 7.117 ( 2.781 0.406 -4.215) 5.066 7.211 ( 6.756 -3.040 3.033) 8.005 7.273 ( 4.502 -5.496 0.217) 7.108 7.533 ( 6.233 -1.667 -4.091) 7.640 7.539 ( 7.471 -2.370 -5.069) 9.334 7.684 ( 0.384 8.255 1.068) 8.332 7.705 ( 0.334 7.263 -0.491) 7.287 7.994 ( 4.204 -0.021 -0.209) 4.209 8.003 ( 3.201 -1.767 -1.122) 3.825 8.100 ( 3.167 9.835 0.072) 10.333 8.129 ( 3.177 7.044 -1.826) 7.940 8.372 ( 2.753 20.436 -1.262) 20.660 8.399 ( 2.959 16.822 -3.245) 17.386 8.489 ( -1.938 16.524 -0.449) 16.643 8.514 ( -2.009 9.156 -2.445) 9.687 9.094 ( 0.786 -34.365 0.989) 34.388 9.123 ( 0.481 -34.435 -1.657) 34.478 9.211 ( -0.922 -23.067 2.110) 23.181 9.272 ( 0.141 -24.407 -2.589) 24.545 9.520 ( 1.024 -3.428 -2.413) 4.316 9.558 ( 2.023 -6.759 -6.089) 9.319 9.978 ( 4.377 3.905 6.333) 8.632 10.032 ( 4.354 0.088 -0.067) 4.355 10.169 ( 6.789 0.072 5.644) 8.829 10.214 ( 4.490 -0.562 4.487) 6.373 10.259 ( 6.868 -3.007 -1.401) 7.627 10.274 ( 4.251 -2.233 -0.933) 4.892 10.430 ( 7.220 -2.376 5.644) 9.468 10.499 ( 9.226 -10.371 3.373) 14.285 10.715 ( -0.496 7.611 1.058) 7.700 10.738 ( -0.224 7.411 -1.830) 7.636 10.852 ( -0.058 1.461 -0.303) 1.493 10.879 ( 1.777 -2.579 -0.167) 3.137 11.021 ( -0.191 -11.779 5.826) 13.142 11.119 ( 0.592 -14.400 -1.198) 14.462 12.853 ( 0.222 0.386 0.131) 0.464 12.856 ( 0.240 0.129 -0.073) 0.282 13.702 ( -5.501 0.897 -0.607) 5.607 13.704 ( -5.576 0.746 -0.724) 5.672 13.777 ( -4.435 5.754 1.270) 7.375 13.801 ( -3.987 6.409 -0.725) 7.582 13.887 ( -4.582 -4.233 2.138) 6.594 13.931 ( -4.351 -5.541 -1.537) 7.211 15.174 ( 0.186 4.756 3.712) 6.036 15.242 ( -0.302 -0.377 -0.765) 0.905 15.343 ( -0.905 0.495 -0.316) 1.079 15.373 ( -1.424 -0.260 -1.859) 2.356 15.528 ( 1.232 11.881 0.959) 11.983 15.564 ( 1.598 11.979 -2.031) 12.255 15.774 ( -0.369 4.073 1.393) 4.320 15.816 ( -1.120 2.227 -2.136) 3.283 15.841 ( -0.060 -6.485 3.050) 7.166 15.911 ( -0.263 -6.516 -2.170) 6.873 16.191 ( -1.168 -10.516 3.203) 11.055 16.275 ( -1.047 -13.585 -3.321) 14.024 17.419 ( 0.592 0.883 0.318) 1.109 17.435 ( 0.492 -0.590 -0.870) 1.161 17.558 ( -7.581 -0.232 -0.344) 7.592 17.572 ( -6.890 -1.446 -1.378) 7.174 18.725 ( 5.267 0.907 -1.950) 5.690 18.736 ( 5.317 0.025 -2.855) 6.035 18.869 ( 1.623 -0.048 -1.227) 2.035 18.871 ( 2.374 -0.351 -1.051) 2.620 19.046 ( 3.879 -1.057 1.168) 4.186 19.049 ( 4.314 -1.194 1.316) 4.666 19.119 ( -1.737 -0.147 1.302) 2.175 19.133 ( -0.609 -1.492 0.411) 1.663 28.408 ( -0.094 3.295 3.300) 4.664 28.441 ( -0.204 0.412 1.518) 1.586 28.563 ( -0.689 1.935 -4.477) 4.926 28.572 ( -0.206 1.026 -5.333) 5.434 28.798 ( -0.452 1.744 3.235) 3.703 28.814 ( -0.163 0.499 2.104) 2.169 28.959 ( -1.975 1.791 -1.460) 3.039 28.978 ( -2.251 0.031 -3.152) 3.873 29.414 ( -4.798 4.542 4.494) 7.991 29.452 ( -4.340 1.433 2.180) 5.064 29.671 ( -1.030 -0.721 -1.378) 1.866 29.704 ( -0.034 -3.000 -3.003) 4.245 29.935 ( 1.387 2.254 0.698) 2.737 29.942 ( 1.775 3.060 0.600) 3.588 29.980 ( 0.799 -1.230 2.386) 2.801 30.008 ( 0.838 -2.237 1.138) 2.646 30.286 ( -8.180 5.552 3.890) 10.624 30.344 ( -9.841 3.195 1.477) 10.452 30.438 ( -5.799 -0.249 0.941) 5.881 30.521 ( -9.699 -4.815 -3.496) 11.379 31.017 ( -26.276 4.157 0.611) 26.610 31.134 ( -26.710 -6.624 -8.033) 28.668 31.567 ( 2.427 9.109 3.391) 10.018 31.599 ( 2.852 6.569 0.909) 7.219 31.732 ( 3.719 1.121 0.691) 3.945 31.758 ( 4.530 -0.707 -1.235) 4.748 32.392 ( -17.408 -0.985 0.729) 17.451 32.411 ( -15.965 -2.390 -0.800) 16.162 33.230 ( 38.188 -3.708 1.278) 38.388 33.275 ( 40.031 -7.870 -2.389) 40.867 34.060 ( 14.619 -4.844 6.136) 16.578 34.196 ( 13.286 -16.973 -4.872) 22.099 ======================= Grid point 92 (38/40) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 16.494 10.857 7.055) 20.969 2.104 ( 15.236 -5.897 -5.524) 17.246 2.757 ( 1.971 0.722 -5.407) 5.800 2.770 ( 5.039 0.449 -2.420) 5.608 2.978 ( 4.450 3.476 -3.500) 6.643 3.001 ( 5.191 1.508 -4.507) 7.039 3.369 ( 10.864 7.963 -3.843) 14.007 3.392 ( 14.032 8.696 -3.612) 16.899 3.505 ( 3.168 -0.958 -4.336) 5.455 3.533 ( 7.544 -0.521 -6.480) 9.959 3.718 ( -1.601 6.065 0.635) 6.305 3.738 ( -1.383 4.314 -0.403) 4.548 3.836 ( 9.593 8.303 3.041) 13.047 3.926 ( 7.508 1.374 -2.278) 7.965 4.075 ( 4.446 3.524 -2.986) 6.411 4.145 ( 8.200 -1.223 -6.555) 10.569 4.489 ( 2.006 3.756 3.731) 5.662 4.507 ( 1.556 1.795 3.079) 3.889 4.592 ( -1.844 2.044 2.484) 3.708 4.653 ( 0.602 -0.278 -2.414) 2.504 4.766 ( -1.249 6.488 13.927) 15.415 4.836 ( -0.614 2.712 11.992) 12.310 4.936 ( 1.730 0.458 3.895) 4.286 4.950 ( 0.304 7.106 0.323) 7.120 4.986 ( 3.939 -2.942 3.893) 6.271 4.998 ( 2.985 0.378 2.007) 3.616 5.146 ( 4.944 5.844 4.320) 8.790 5.231 ( 2.291 2.930 0.359) 3.736 5.334 ( 5.256 0.155 -8.940) 10.372 5.376 ( 5.602 2.493 -10.058) 11.780 5.801 ( 7.512 9.761 6.232) 13.803 5.802 ( 5.993 4.748 6.920) 10.313 5.927 ( 16.824 12.764 -2.332) 21.246 5.973 ( 6.851 12.457 -4.777) 14.998 6.051 ( 1.266 13.615 1.191) 13.725 6.115 ( 3.194 4.774 -4.635) 7.381 6.285 ( 4.946 11.654 4.034) 13.288 6.352 ( 11.819 6.689 -1.814) 13.701 6.397 ( 19.153 0.183 3.842) 19.536 6.440 ( 10.028 3.576 -0.382) 10.654 6.456 ( -2.066 5.828 2.665) 6.733 6.522 ( 2.631 5.700 -1.250) 6.401 6.674 ( -4.740 -2.220 1.543) 5.456 6.691 ( 1.198 -4.096 0.066) 4.268 7.171 ( 2.208 1.698 0.750) 2.884 7.226 ( 5.678 2.798 -3.720) 7.342 7.287 ( 1.257 -5.248 3.125) 6.236 7.374 ( 4.679 -8.668 -3.250) 10.373 7.638 ( 3.458 1.436 0.418) 3.768 7.672 ( 1.839 2.817 -1.637) 3.741 7.697 ( 3.280 -0.498 0.153) 3.321 7.713 ( 1.032 1.798 -1.006) 2.304 8.057 ( 3.135 2.172 -0.217) 3.821 8.103 ( 5.332 -2.560 -2.846) 6.563 8.199 ( 6.674 4.032 0.654) 7.825 8.215 ( 5.978 7.182 -1.535) 9.470 8.439 ( 2.464 15.450 -0.635) 15.658 8.460 ( 4.397 11.207 -1.387) 12.119 8.498 ( 2.457 10.708 -1.040) 11.035 8.525 ( 4.544 12.830 -2.256) 13.797 9.119 ( 1.791 -31.452 0.874) 31.515 9.143 ( 1.795 -32.027 -1.190) 32.100 9.215 ( 0.911 -26.504 2.253) 26.616 9.276 ( 0.227 -29.358 -1.836) 29.416 9.565 ( 2.866 0.400 -3.729) 4.720 9.615 ( 3.227 -4.310 -8.079) 9.709 10.014 ( -1.138 3.229 5.748) 6.690 10.063 ( -1.575 -0.759 0.590) 1.846 10.251 ( 1.044 3.158 4.460) 5.564 10.295 ( 1.369 0.095 1.851) 2.304 10.347 ( 3.192 -0.372 1.053) 3.381 10.372 ( 5.211 -2.588 -0.616) 5.851 10.575 ( 2.792 2.341 2.071) 4.190 10.592 ( 0.916 4.955 1.006) 5.138 10.717 ( -0.411 2.615 1.783) 3.192 10.753 ( 0.118 -3.671 -1.059) 3.822 10.838 ( -1.472 0.030 1.403) 2.034 10.901 ( -0.495 -2.973 -0.586) 3.070 11.019 ( -1.179 -12.035 5.700) 13.369 11.128 ( -0.950 -13.826 -1.435) 13.932 12.878 ( 3.001 0.514 0.091) 3.046 12.883 ( 3.315 0.076 -0.250) 3.326 13.577 ( -6.295 1.756 -0.883) 6.595 13.588 ( -5.345 0.737 -1.681) 5.651 13.659 ( -6.741 5.268 1.714) 8.725 13.690 ( -6.740 5.559 -0.912) 8.784 13.769 ( -6.490 -3.370 2.499) 7.728 13.818 ( -6.421 -4.866 -1.604) 8.214 15.182 ( 0.630 3.048 3.174) 4.446 15.237 ( -0.101 -1.354 -0.343) 1.400 15.317 ( -1.700 0.398 -0.560) 1.834 15.338 ( -1.909 -0.849 -1.480) 2.561 15.582 ( 4.338 8.864 1.119) 9.932 15.618 ( 3.933 9.592 -1.886) 10.537 15.766 ( -0.121 -1.526 0.580) 1.637 15.800 ( -0.327 2.777 -2.069) 3.478 15.847 ( 0.489 1.872 2.967) 3.542 15.901 ( -0.786 -2.436 -1.408) 2.921 16.145 ( -3.648 -9.593 3.179) 10.745 16.219 ( -4.782 -12.542 -2.730) 13.698 17.404 ( -4.442 1.920 0.221) 4.844 17.424 ( -1.414 1.147 -1.219) 2.191 17.458 ( -1.880 -2.402 -0.065) 3.051 17.462 ( 0.138 -1.785 -0.277) 1.811 18.827 ( 3.382 2.411 -2.410) 4.802 18.836 ( 3.902 2.028 -3.055) 5.355 18.902 ( 1.093 0.797 -1.393) 1.942 18.920 ( 1.554 -0.396 -2.952) 3.360 19.100 ( 1.723 -1.431 2.316) 3.222 19.106 ( 2.493 -2.092 1.561) 3.610 19.147 ( 4.460 -3.787 2.196) 6.249 19.161 ( 2.889 -4.256 1.278) 5.300 28.408 ( 0.247 2.765 2.073) 3.464 28.440 ( 0.273 -0.045 0.015) 0.277 28.548 ( -0.770 2.230 -2.228) 3.245 28.567 ( -0.313 0.497 -4.056) 4.099 28.775 ( -1.815 1.143 4.093) 4.621 28.791 ( -2.023 -0.186 3.841) 4.345 28.909 ( -3.151 1.340 -4.000) 5.266 28.912 ( -4.076 0.957 -5.232) 6.701 29.305 ( -5.602 4.075 5.350) 8.752 29.349 ( -5.250 0.513 2.923) 6.031 29.570 ( -11.077 1.793 -1.385) 11.306 29.633 ( -8.817 -3.487 -5.476) 10.949 29.920 ( -3.116 1.970 5.743) 6.824 29.930 ( -3.403 1.200 4.531) 5.792 30.003 ( 2.080 1.139 -0.415) 2.408 30.030 ( 0.244 -0.837 -1.198) 1.481 30.129 ( -4.519 1.576 4.958) 6.891 30.154 ( -5.271 0.211 2.136) 5.691 30.244 ( -7.552 1.705 -1.054) 7.814 30.303 ( -9.437 -3.215 -2.682) 10.324 30.788 ( -0.578 1.801 -2.791) 3.372 30.824 ( -3.693 -1.512 -5.708) 6.964 31.615 ( 1.027 10.284 4.758) 11.377 31.674 ( 4.340 7.040 0.855) 8.315 31.801 ( 1.855 4.126 -0.596) 4.563 31.820 ( -1.838 1.915 -2.854) 3.897 32.000 ( -17.304 -0.712 2.245) 17.464 32.052 ( -16.741 -4.146 -1.987) 17.361 33.953 ( 31.730 -5.037 1.436) 32.160 34.009 ( 31.010 -9.519 -3.240) 32.599 34.381 ( 15.636 -7.111 5.008) 17.892 34.487 ( 13.936 -15.708 -3.724) 21.326 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.38 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 16.026 11.040 0.469) 19.466 2.407 ( 13.426 -0.804 -10.442) 17.028 2.755 ( -2.328 -0.809 -3.046) 3.918 2.827 ( -0.459 -5.152 -6.518) 8.321 3.100 ( 7.799 3.529 -0.984) 8.617 3.125 ( 7.617 2.017 -1.930) 8.112 3.432 ( -3.819 3.400 1.075) 5.225 3.466 ( -5.079 1.726 -1.495) 5.569 3.632 ( 8.100 5.646 -0.510) 9.887 3.686 ( 3.931 2.707 -3.980) 6.214 3.714 ( 4.700 3.372 -0.780) 5.836 3.752 ( 3.626 1.122 -3.840) 5.399 3.997 ( 6.647 1.618 1.626) 7.032 4.020 ( 2.728 -1.371 -0.373) 3.076 4.136 ( 2.695 7.052 -3.089) 8.157 4.207 ( -1.112 0.377 -8.339) 8.421 4.421 ( -6.079 5.292 3.560) 8.811 4.465 ( -9.229 5.653 1.338) 10.905 4.537 ( -2.917 -4.565 3.634) 6.523 4.556 ( -6.665 -0.313 2.928) 7.286 4.750 ( 4.268 7.488 7.769) 11.603 4.877 ( 1.046 1.406 4.194) 4.545 4.915 ( -0.344 3.015 1.127) 3.237 4.946 ( -2.751 3.203 4.254) 5.994 5.054 ( 2.570 3.337 1.532) 4.482 5.080 ( 5.437 -1.982 -1.233) 5.917 5.194 ( -2.199 3.283 3.301) 5.149 5.262 ( -1.298 -0.786 -1.889) 2.423 5.486 ( 8.111 5.501 -0.730) 9.828 5.521 ( 7.985 3.746 -3.420) 9.459 5.783 ( -4.378 4.302 4.446) 7.579 5.797 ( -3.829 3.043 4.307) 6.517 6.054 ( 3.169 21.496 0.581) 21.737 6.102 ( 2.283 18.108 -1.862) 18.346 6.266 ( 6.187 8.798 -1.627) 10.878 6.288 ( -0.401 8.551 -2.149) 8.826 6.351 ( 15.155 7.745 1.969) 17.133 6.374 ( 8.345 7.315 1.503) 11.198 6.564 ( 4.998 11.160 3.059) 12.605 6.592 ( 3.846 12.052 -0.348) 12.656 6.679 ( 13.454 5.613 1.088) 14.618 6.740 ( 15.350 1.333 -2.370) 15.589 6.940 ( 12.030 3.043 3.957) 13.025 7.012 ( 16.168 -3.139 -1.332) 16.523 7.176 ( 0.198 2.628 1.560) 3.063 7.243 ( -1.916 3.870 -3.875) 5.802 7.343 ( 3.917 -9.014 2.143) 10.059 7.427 ( 0.494 -10.657 -4.066) 11.417 7.658 ( -1.217 6.678 1.308) 6.913 7.663 ( -0.246 2.774 1.490) 3.158 7.732 ( 0.532 -0.875 0.793) 1.295 7.765 ( 1.077 -3.399 -1.474) 3.858 8.168 ( 9.641 2.703 -0.332) 10.018 8.232 ( 8.876 -1.540 -4.519) 10.078 8.374 ( 9.666 0.754 0.813) 9.730 8.379 ( 9.124 3.286 -0.207) 9.700 8.529 ( 5.727 11.000 -0.395) 12.408 8.556 ( 5.646 8.281 -2.582) 10.350 8.584 ( 5.070 7.180 0.304) 8.795 8.630 ( 5.296 4.534 -3.194) 7.668 9.163 ( 2.392 -27.569 0.954) 27.689 9.196 ( 3.226 -28.277 -1.765) 28.515 9.230 ( 0.206 -27.412 1.660) 27.463 9.281 ( 0.112 -28.756 -1.820) 28.814 9.620 ( 2.696 1.464 -1.388) 3.367 9.671 ( 2.063 -2.576 -5.749) 6.629 9.931 ( -7.028 0.062 3.480) 7.843 9.965 ( -8.109 -2.523 0.246) 8.496 10.217 ( -2.715 3.921 4.482) 6.544 10.269 ( -2.160 0.231 0.877) 2.342 10.402 ( 0.896 1.842 0.429) 2.093 10.446 ( -0.831 -1.298 -1.922) 2.464 10.553 ( 0.405 2.902 2.768) 4.031 10.599 ( -2.129 1.908 -0.447) 2.894 10.655 ( -5.565 -4.029 6.002) 9.124 10.722 ( -1.776 -0.530 -1.645) 2.478 10.800 ( -1.745 0.825 0.770) 2.078 10.852 ( -4.335 0.502 -1.651) 4.666 10.938 ( -4.658 -8.279 4.417) 10.476 11.036 ( -7.272 -10.405 -2.473) 12.933 12.998 ( 8.943 0.853 0.325) 8.989 13.012 ( 9.454 -0.478 -0.739) 9.495 13.431 ( -9.379 3.125 0.368) 9.893 13.463 ( -9.145 0.212 -2.367) 9.449 13.553 ( -2.549 3.701 0.883) 4.580 13.572 ( -2.850 3.391 -0.617) 4.472 13.653 ( -4.590 -1.127 2.174) 5.202 13.694 ( -5.501 -3.356 -1.264) 6.567 15.200 ( 1.163 1.626 2.127) 2.919 15.239 ( 0.210 -1.118 -0.566) 1.271 15.280 ( -1.739 -0.505 0.488) 1.875 15.300 ( -1.810 -1.638 -0.809) 2.572 15.699 ( 6.804 4.402 0.716) 8.135 15.722 ( 6.109 4.980 -1.002) 7.945 15.778 ( 1.567 0.074 -0.077) 1.570 15.799 ( 0.033 3.652 -1.493) 3.946 15.856 ( 0.458 3.449 1.597) 3.828 15.883 ( -0.799 -0.458 -0.688) 1.150 16.042 ( -6.464 -6.656 1.982) 9.487 16.085 ( -8.238 -8.686 -1.498) 12.065 17.374 ( 1.468 1.356 1.340) 2.406 17.407 ( 0.960 -1.473 -1.266) 2.166 17.457 ( 0.002 -0.634 0.444) 0.774 17.465 ( -0.572 -1.051 -0.156) 1.206 18.858 ( 0.503 3.407 -1.909) 3.937 18.877 ( 0.642 2.946 -3.583) 4.683 18.907 ( -0.381 0.938 -2.358) 2.566 18.927 ( -0.451 0.718 -4.182) 4.267 19.157 ( 3.439 -2.774 3.760) 5.801 19.181 ( 3.499 -3.816 1.817) 5.487 19.209 ( 1.888 -4.630 2.511) 5.595 19.221 ( 2.422 -4.891 1.593) 5.686 28.425 ( 1.596 2.532 1.459) 3.330 28.457 ( 1.452 -0.179 -0.819) 1.676 28.527 ( -1.523 2.116 0.071) 2.608 28.552 ( -1.454 0.091 -2.157) 2.602 28.736 ( -1.548 0.623 2.245) 2.797 28.752 ( -1.172 -0.639 2.245) 2.612 28.813 ( -4.990 2.239 -4.205) 6.899 28.840 ( -3.951 -0.104 -4.629) 6.087 29.208 ( -3.528 3.894 4.157) 6.700 29.258 ( -3.866 1.603 0.940) 4.290 29.325 ( -9.093 0.485 3.261) 9.672 29.407 ( -10.398 -4.757 -2.804) 11.773 29.886 ( -0.181 1.207 3.086) 3.319 29.904 ( 0.480 -0.398 2.044) 2.137 29.962 ( -4.280 1.733 -1.001) 4.725 29.990 ( -3.209 -0.709 -3.008) 4.455 30.131 ( 2.172 0.526 1.846) 2.898 30.136 ( 1.891 0.132 1.668) 2.526 30.184 ( -0.537 1.070 0.716) 1.395 30.203 ( -1.671 -0.706 -0.580) 1.904 30.875 ( 8.547 0.924 -1.525) 8.731 30.888 ( 8.494 -0.257 -2.547) 8.872 31.461 ( -16.454 4.279 2.460) 17.178 31.504 ( -20.283 0.215 -0.791) 20.299 31.763 ( 4.242 7.501 1.054) 8.681 31.808 ( 1.757 4.653 -2.530) 5.580 31.896 ( -1.282 2.753 0.882) 3.162 31.910 ( -0.402 2.853 -0.315) 2.898 34.460 ( 18.178 -5.987 0.544) 19.147 34.489 ( 16.735 -7.191 -2.051) 18.329 34.637 ( 9.023 -9.766 3.286) 13.696 34.705 ( 6.865 -14.134 -2.411) 15.897 ======================= Grid point 94 (40/40) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -6.866 12.241 -7.913) 16.112 2.508 ( 6.866 12.241 -7.913) 16.112 2.752 ( -5.004 -10.169 -5.275) 12.501 2.752 ( 5.004 -10.169 -5.275) 12.501 3.256 ( -2.796 6.061 -0.590) 6.701 3.256 ( 2.796 6.061 -0.590) 6.701 3.333 ( -2.834 0.530 0.892) 3.017 3.333 ( 2.834 0.530 0.892) 3.017 3.715 ( -0.809 2.602 -0.213) 2.733 3.715 ( 0.809 2.602 -0.213) 2.733 3.801 ( -1.603 -2.902 -1.387) 3.594 3.801 ( 1.603 -2.902 -1.387) 3.594 4.093 ( -1.879 4.689 -0.465) 5.073 4.093 ( 1.879 4.689 -0.465) 5.073 4.155 ( -0.374 1.342 -0.804) 1.609 4.155 ( 0.374 1.342 -0.804) 1.609 4.342 ( -1.869 7.307 -1.651) 7.721 4.342 ( 1.869 7.307 -1.651) 7.721 4.476 ( -2.423 -1.786 1.865) 3.541 4.476 ( 2.423 -1.786 1.865) 3.541 4.851 ( -5.099 5.356 5.108) 8.988 4.851 ( 5.099 5.356 5.108) 8.988 4.909 ( -1.379 1.456 -0.184) 2.014 4.909 ( 1.379 1.456 -0.184) 2.014 5.111 ( -3.400 3.499 3.473) 5.989 5.111 ( 3.400 3.499 3.473) 5.989 5.192 ( -4.507 -2.605 -2.504) 5.777 5.192 ( 4.507 -2.605 -2.504) 5.777 5.631 ( -3.028 8.750 3.117) 9.770 5.631 ( 3.028 8.750 3.117) 9.770 5.704 ( -2.364 1.371 1.975) 3.372 5.704 ( 2.364 1.371 1.975) 3.372 6.103 ( -1.609 20.460 0.533) 20.530 6.103 ( 1.609 20.460 0.533) 20.530 6.253 ( -0.218 7.015 -1.784) 7.241 6.253 ( 0.218 7.015 -1.784) 7.241 6.594 ( -1.295 9.524 2.016) 9.821 6.594 ( 1.295 9.524 2.016) 9.821 6.630 ( -2.589 9.513 1.524) 9.976 6.630 ( 2.589 9.513 1.524) 9.976 6.903 ( -7.127 8.548 1.994) 11.306 6.903 ( 7.127 8.548 1.994) 11.306 7.015 ( -9.729 3.040 -4.277) 11.054 7.015 ( 9.729 3.040 -4.277) 11.054 7.211 ( -2.002 3.501 0.373) 4.050 7.211 ( 2.002 3.501 0.373) 4.050 7.412 ( -1.793 -14.232 -1.031) 14.382 7.412 ( 1.793 -14.232 -1.031) 14.382 7.652 ( -0.731 4.354 2.290) 4.974 7.652 ( 0.731 4.354 2.290) 4.973 7.744 ( -1.623 -2.095 -0.514) 2.699 7.744 ( 1.623 -2.095 -0.514) 2.699 8.347 ( -2.399 7.736 -3.156) 8.692 8.347 ( 2.399 7.736 -3.156) 8.692 8.481 ( -0.238 -4.306 1.236) 4.486 8.481 ( 0.238 -4.306 1.236) 4.486 8.623 ( -1.481 7.740 -1.118) 7.959 8.623 ( 1.481 7.740 -1.118) 7.959 8.689 ( -2.251 1.453 -2.911) 3.956 8.689 ( 2.251 1.453 -2.911) 3.956 9.206 ( -1.846 -25.139 1.598) 25.257 9.206 ( 1.846 -25.139 1.598) 25.257 9.264 ( -2.354 -27.978 -3.125) 28.250 9.264 ( 2.354 -27.978 -3.125) 28.250 9.687 ( -2.436 3.388 1.306) 4.372 9.687 ( 2.436 3.388 1.306) 4.372 9.816 ( -1.553 -7.316 -0.245) 7.483 9.816 ( 1.553 -7.316 -0.245) 7.483 10.237 ( -4.405 5.405 1.840) 7.211 10.237 ( 4.405 5.405 1.840) 7.211 10.352 ( -3.270 -4.089 2.020) 5.611 10.352 ( 3.270 -4.089 2.020) 5.611 10.576 ( -1.495 3.680 1.209) 4.152 10.576 ( 1.495 3.680 1.209) 4.152 10.654 ( -4.823 -3.216 -1.608) 6.015 10.654 ( 4.823 -3.216 -1.608) 6.015 10.786 ( -0.892 2.895 0.439) 3.061 10.786 ( 0.892 2.895 0.439) 3.061 10.920 ( -2.915 -7.883 0.318) 8.411 10.920 ( 2.915 -7.883 0.318) 8.411 13.213 ( -11.486 1.918 0.578) 11.659 13.213 ( 11.486 1.918 0.578) 11.659 13.237 ( -12.079 -0.387 -1.339) 12.159 13.237 ( 12.079 -0.387 -1.339) 12.159 13.548 ( -1.049 4.001 0.111) 4.138 13.548 ( 1.049 4.001 0.111) 4.138 13.615 ( -1.660 -2.194 0.094) 2.753 13.615 ( 1.660 -2.194 0.094) 2.753 15.228 ( -1.440 1.192 0.400) 1.912 15.228 ( 1.440 1.192 0.400) 1.912 15.270 ( -0.970 -2.606 0.314) 2.798 15.270 ( 0.970 -2.606 0.314) 2.798 15.781 ( -1.489 4.625 0.137) 4.861 15.781 ( 1.489 4.625 0.137) 4.861 15.828 ( -0.924 1.817 -0.729) 2.165 15.828 ( 0.924 1.817 -0.729) 2.165 15.903 ( -3.983 -1.384 0.292) 4.227 15.903 ( 3.983 -1.384 0.292) 4.227 15.917 ( -5.070 -3.930 -0.066) 6.415 15.917 ( 5.070 -3.930 -0.066) 6.415 17.427 ( -2.772 0.149 0.802) 2.890 17.427 ( 2.772 0.149 0.802) 2.890 17.441 ( -1.528 -1.157 -0.154) 1.923 17.441 ( 1.528 -1.157 -0.154) 1.923 18.871 ( -0.885 3.603 -1.954) 4.193 18.871 ( 0.885 3.603 -1.954) 4.193 18.911 ( -0.906 0.443 -4.443) 4.556 18.911 ( 0.906 0.443 -4.443) 4.556 19.206 ( -0.967 -2.864 3.901) 4.935 19.206 ( 0.967 -2.864 3.901) 4.935 19.239 ( -0.670 -5.340 1.277) 5.531 19.239 ( 0.670 -5.340 1.277) 5.531 28.469 ( -2.051 2.944 0.474) 3.619 28.469 ( 2.051 2.944 0.474) 3.619 28.511 ( -1.797 -0.717 0.183) 1.943 28.511 ( 1.797 -0.717 0.183) 1.943 28.738 ( -2.031 1.383 -1.109) 2.696 28.738 ( 2.031 1.383 -1.109) 2.696 28.767 ( -2.673 -0.988 -2.303) 3.664 28.767 ( 2.673 -0.988 -2.303) 3.664 29.186 ( -1.739 4.184 1.403) 4.743 29.186 ( 1.739 4.184 1.403) 4.743 29.275 ( -2.634 -4.114 1.157) 5.020 29.275 ( 2.634 -4.114 1.157) 5.020 29.901 ( -1.636 1.738 0.433) 2.426 29.901 ( 1.636 1.738 0.433) 2.426 29.933 ( -2.020 -1.175 -0.576) 2.407 29.933 ( 2.020 -1.175 -0.576) 2.407 30.169 ( -1.350 0.784 1.308) 2.037 30.169 ( 1.350 0.784 1.308) 2.037 30.176 ( -1.632 0.194 0.864) 1.856 30.176 ( 1.632 0.194 0.864) 1.856 31.114 ( -8.689 1.868 -0.616) 8.909 31.114 ( 8.689 1.868 -0.616) 8.909 31.142 ( -9.010 -0.734 -0.767) 9.072 31.142 ( 9.010 -0.734 -0.767) 9.072 31.829 ( -1.616 8.205 0.314) 8.368 31.829 ( 1.616 8.205 0.314) 8.368 31.889 ( -1.133 2.835 -0.301) 3.068 31.889 ( 1.133 2.835 -0.301) 3.068 34.661 ( -1.130 -5.234 -0.086) 5.355 34.661 ( 1.130 -5.234 -0.086) 5.355 34.743 ( -2.581 -13.068 -0.231) 13.322 34.743 ( 2.581 -13.068 -0.231) 13.322 =================== 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 3/24192 10.0 282.611 438.833 138.101 0.000 0.000 -0.000 3/24192 20.0 120.774 139.795 47.812 0.000 0.000 0.000 3/24192 30.0 67.533 77.762 23.308 0.000 0.000 0.000 3/24192 40.0 42.558 48.050 13.953 0.000 0.000 0.000 3/24192 50.0 29.677 32.878 9.510 0.000 0.000 0.000 3/24192 60.0 22.282 24.372 7.073 0.000 0.000 0.000 3/24192 70.0 17.650 19.170 5.585 0.000 0.000 0.000 3/24192 80.0 14.543 15.752 4.601 0.000 0.000 0.000 3/24192 90.0 12.345 13.373 3.909 0.000 0.000 0.000 3/24192 100.0 10.719 11.636 3.400 0.000 0.000 0.000 3/24192 110.0 9.475 10.318 3.012 0.000 0.000 0.000 3/24192 120.0 8.496 9.283 2.705 0.000 0.000 0.000 3/24192 130.0 7.706 8.450 2.458 0.000 0.000 0.000 3/24192 140.0 7.056 7.764 2.254 0.000 0.000 0.000 3/24192 150.0 6.513 7.189 2.084 0.000 0.000 0.000 3/24192 160.0 6.052 6.698 1.938 0.000 0.000 0.000 3/24192 170.0 5.658 6.275 1.813 0.000 0.000 0.000 3/24192 180.0 5.316 5.906 1.704 0.000 0.000 0.000 3/24192 190.0 5.017 5.581 1.609 0.000 0.000 0.000 3/24192 200.0 4.754 5.292 1.524 0.000 0.000 0.000 3/24192 210.0 4.522 5.034 1.448 0.000 0.000 0.000 3/24192 220.0 4.314 4.802 1.380 0.000 0.000 0.000 3/24192 230.0 4.128 4.592 1.319 0.000 0.000 0.000 3/24192 240.0 3.961 4.401 1.264 0.000 0.000 0.000 3/24192 250.0 3.810 4.227 1.213 0.000 0.000 0.000 3/24192 260.0 3.672 4.067 1.167 0.000 0.000 0.000 3/24192 270.0 3.546 3.920 1.124 0.000 0.000 0.000 3/24192 280.0 3.431 3.784 1.085 0.000 0.000 0.000 3/24192 290.0 3.325 3.658 1.048 0.000 0.000 0.000 3/24192 300.0 3.227 3.541 1.015 0.000 0.000 0.000 3/24192 310.0 3.136 3.432 0.983 0.000 0.000 0.000 3/24192 320.0 3.051 3.330 0.954 0.000 0.000 0.000 3/24192 330.0 2.972 3.234 0.926 0.000 0.000 0.000 3/24192 340.0 2.899 3.145 0.900 0.000 0.000 0.000 3/24192 350.0 2.829 3.060 0.876 0.000 0.000 0.000 3/24192 360.0 2.764 2.981 0.853 0.000 0.000 0.000 3/24192 370.0 2.702 2.905 0.831 0.000 0.000 0.000 3/24192 380.0 2.644 2.834 0.811 0.000 0.000 0.000 3/24192 390.0 2.589 2.766 0.791 0.000 0.000 0.000 3/24192 400.0 2.536 2.702 0.773 0.000 0.000 0.000 3/24192 410.0 2.486 2.641 0.755 0.000 0.000 0.000 3/24192 420.0 2.438 2.583 0.739 0.000 0.000 0.000 3/24192 430.0 2.392 2.527 0.723 0.000 0.000 0.000 3/24192 440.0 2.348 2.474 0.707 0.000 0.000 0.000 3/24192 450.0 2.306 2.423 0.693 0.000 0.000 0.000 3/24192 460.0 2.266 2.374 0.679 0.000 0.000 0.000 3/24192 470.0 2.227 2.328 0.665 0.000 0.000 0.000 3/24192 480.0 2.190 2.283 0.652 0.000 0.000 0.000 3/24192 490.0 2.154 2.240 0.640 0.000 0.000 0.000 3/24192 500.0 2.119 2.199 0.628 0.000 0.000 0.000 3/24192 510.0 2.086 2.159 0.617 0.000 0.000 0.000 3/24192 520.0 2.053 2.120 0.606 0.000 0.000 0.000 3/24192 530.0 2.022 2.083 0.595 0.000 0.000 0.000 3/24192 540.0 1.991 2.048 0.585 0.000 0.000 0.000 3/24192 550.0 1.962 2.013 0.575 0.000 0.000 0.000 3/24192 560.0 1.933 1.980 0.565 0.000 0.000 0.000 3/24192 570.0 1.905 1.948 0.556 0.000 0.000 0.000 3/24192 580.0 1.878 1.917 0.547 0.000 0.000 0.000 3/24192 590.0 1.852 1.886 0.539 0.000 0.000 0.000 3/24192 600.0 1.827 1.857 0.530 0.000 0.000 0.000 3/24192 610.0 1.802 1.829 0.522 0.000 0.000 0.000 3/24192 620.0 1.778 1.801 0.514 0.000 0.000 0.000 3/24192 630.0 1.754 1.775 0.506 0.000 0.000 0.000 3/24192 640.0 1.731 1.749 0.499 0.000 0.000 0.000 3/24192 650.0 1.709 1.724 0.492 0.000 0.000 0.000 3/24192 660.0 1.687 1.699 0.485 0.000 0.000 0.000 3/24192 670.0 1.666 1.676 0.478 0.000 0.000 0.000 3/24192 680.0 1.645 1.653 0.471 0.000 0.000 0.000 3/24192 690.0 1.625 1.630 0.465 0.000 0.000 0.000 3/24192 700.0 1.605 1.608 0.459 0.000 0.000 0.000 3/24192 710.0 1.586 1.587 0.453 0.000 0.000 0.000 3/24192 720.0 1.567 1.566 0.447 0.000 0.000 0.000 3/24192 730.0 1.549 1.546 0.441 0.000 0.000 0.000 3/24192 740.0 1.531 1.527 0.435 0.000 0.000 0.000 3/24192 750.0 1.513 1.507 0.430 0.000 0.000 0.000 3/24192 760.0 1.496 1.489 0.424 0.000 0.000 0.000 3/24192 770.0 1.479 1.471 0.419 0.000 0.000 0.000 3/24192 780.0 1.463 1.453 0.414 0.000 0.000 0.000 3/24192 790.0 1.447 1.435 0.409 0.000 0.000 0.000 3/24192 800.0 1.431 1.418 0.404 0.000 0.000 0.000 3/24192 810.0 1.415 1.402 0.400 0.000 0.000 0.000 3/24192 820.0 1.400 1.386 0.395 0.000 0.000 0.000 3/24192 830.0 1.385 1.370 0.390 0.000 0.000 0.000 3/24192 840.0 1.371 1.354 0.386 0.000 0.000 0.000 3/24192 850.0 1.357 1.339 0.382 0.000 0.000 0.000 3/24192 860.0 1.343 1.324 0.377 0.000 0.000 0.000 3/24192 870.0 1.329 1.310 0.373 0.000 0.000 0.000 3/24192 880.0 1.316 1.296 0.369 0.000 0.000 0.000 3/24192 890.0 1.302 1.282 0.365 0.000 0.000 0.000 3/24192 900.0 1.290 1.268 0.361 0.000 0.000 0.000 3/24192 910.0 1.277 1.255 0.358 0.000 0.000 0.000 3/24192 920.0 1.264 1.242 0.354 0.000 0.000 0.000 3/24192 930.0 1.252 1.229 0.350 0.000 0.000 0.000 3/24192 940.0 1.240 1.217 0.347 0.000 0.000 0.000 3/24192 950.0 1.229 1.205 0.343 0.000 0.000 0.000 3/24192 960.0 1.217 1.193 0.340 0.000 0.000 0.000 3/24192 970.0 1.206 1.181 0.336 0.000 0.000 0.000 3/24192 980.0 1.195 1.169 0.333 0.000 0.000 0.000 3/24192 990.0 1.184 1.158 0.330 0.000 0.000 0.000 3/24192 1000.0 1.173 1.147 0.327 0.000 0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m873.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:25:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|