----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:43:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 *3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 *11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 *19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 *21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 *29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 *39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 *47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 *55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 2 *3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 > 3 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 > 4 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 > 5 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 > 6 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 > 7 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 > 8 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 > 9 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 > 10 *11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 > 11 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 > 12 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 > 13 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 > 14 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 > 15 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 > 16 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 > 17 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 > 18 *19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 > 19 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 > 20 *21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 > 21 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 > 22 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 > 23 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 > 24 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 > 25 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 > 26 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 > 27 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 > 28 *29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 > 29 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 > 30 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 > 31 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 > 32 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 > 33 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 > 34 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 > 35 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 > 36 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 > 38 *39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 > 39 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 > 40 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 > 41 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 > 42 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 > 43 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 > 44 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 > 45 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 > 46 *47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 > 47 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 > 48 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 > 49 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 > 50 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 > 51 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 > 52 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 > 53 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 > 54 *55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 > 55 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 > 56 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 > 57 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 2 *3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 > 3 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 > 4 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 > 5 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 > 6 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 > 7 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 > 8 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 > 9 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 > 10 *11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 > 11 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 > 12 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 > 13 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 > 14 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 > 15 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 > 16 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 > 17 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 > 18 *19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 > 19 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 > 20 *21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 > 21 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 > 22 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 > 23 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 > 24 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 > 25 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 > 26 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 > 27 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 > 28 *29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 > 29 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 > 30 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 > 31 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 > 32 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 > 33 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 > 34 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 > 35 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 > 36 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 > 38 *39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 > 39 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 > 40 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 > 41 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 > 42 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 > 43 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 > 44 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 > 45 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 > 46 *47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 > 47 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 > 48 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 > 49 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 > 50 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 > 51 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 > 52 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 > 53 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 > 54 *55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 > 55 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 > 56 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 > 57 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7718027 -0.0000070 0.0000000 0.0000070 10.7718027 0.0000000 0.0000000 0.0000000 8.5544417 -------------------------- Born effective charges -------------------------- 1 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 2 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 3 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 4 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 5 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 6 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 7 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 8 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 9 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 10 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 11 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 12 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 13 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 14 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 15 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 16 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 17 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 18 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 19 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 20 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 21 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 22 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 23 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 24 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 25 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 26 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 27 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 28 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 29 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 30 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 31 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 32 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 33 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 34 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 35 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 36 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 37 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 38 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 39 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 40 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 41 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 42 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 43 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 44 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 45 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 46 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 47 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 48 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 49 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 50 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 51 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 52 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 53 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 54 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 55 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 56 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 57 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 58 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 ---------------------------------------------------------------------------- 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: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 880 - Time: 1.652 Solver_block: 200 / 880 - Time: 1.638 Solver_block: 300 / 880 - Time: 1.642 Solver_block: 400 / 880 - Time: 1.638 Solver_block: 500 / 880 - Time: 1.634 Solver_block: 600 / 880 - Time: 1.637 Solver_block: 700 / 880 - Time: 1.636 Solver_block: 800 / 880 - Time: 1.634 Solver_block: 880 / 880 - Time: 1.339 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.498 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:44:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:44:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 2 3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 > 3 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 > 4 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 > 5 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 > 6 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 > 7 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 > 8 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 > 9 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 > 10 11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 > 11 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 > 12 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 > 13 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 > 14 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 > 15 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 > 16 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 > 17 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 > 18 19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 > 19 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 > 20 21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 > 21 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 > 22 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 > 23 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 > 24 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 > 25 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 > 26 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 > 27 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 > 28 29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 > 29 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 > 30 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 > 31 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 > 32 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 > 33 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 > 34 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 > 35 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 > 36 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 > 38 39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 > 39 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 > 40 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 > 41 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 > 42 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 > 43 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 > 44 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 > 45 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 > 46 47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 > 47 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 > 48 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 > 49 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 > 50 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 > 51 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 > 52 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 > 53 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 > 54 55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 > 55 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 > 56 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 > 57 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7718027 -0.0000070 0.0000000 0.0000070 10.7718027 0.0000000 0.0000000 0.0000000 8.5544417 -------------------------- Born effective charges -------------------------- 1 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 2 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 3 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 4 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 5 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 6 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 7 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 8 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 9 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 10 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 11 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 12 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 13 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 14 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 15 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 16 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 17 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 18 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 19 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 20 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 21 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 22 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 23 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 24 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 25 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 26 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 27 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 28 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 29 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 30 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 31 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 32 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 33 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 34 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 35 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 36 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 37 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 38 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 39 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 40 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 41 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 42 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 43 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 44 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 45 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 46 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 47 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 48 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 49 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 50 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 51 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 52 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 53 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 54 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 55 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 56 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 57 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 58 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 11, 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[ 19, 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[ 29, 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[ 39, 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[ 47, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:44:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:44:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.703938940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.703938940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.850830260000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 2 3 S 0.55914907131661 0.21982090549916 0.50094294881082 32.065 > 3 4 S 0.28017909450084 0.05914907131662 0.00094294881082 32.065 > 4 5 S 0.71982090549916 0.94085092868339 0.00094294881082 32.065 > 5 6 S 0.44085092868338 0.78017909450084 0.50094294881082 32.065 > 6 7 S 0.94085092868339 0.28017909450084 0.99905705118918 32.065 > 7 8 S 0.21982090549916 0.44085092868338 0.49905705118918 32.065 > 8 9 S 0.78017909450084 0.55914907131661 0.49905705118918 32.065 > 9 10 S 0.05914907131662 0.71982090549916 0.99905705118918 32.065 > 10 11 S 0.63726646959942 0.17610579385989 0.99975333285832 32.065 > 11 12 S 0.32389420614011 0.13726646959942 0.49975333285832 32.065 > 12 13 S 0.67610579385989 0.86273353040058 0.49975333285832 32.065 > 13 14 S 0.36273353040058 0.82389420614011 0.99975333285832 32.065 > 14 15 S 0.86273353040058 0.32389420614011 0.50024666714168 32.065 > 15 16 S 0.17610579385989 0.36273353040058 0.00024666714168 32.065 > 16 17 S 0.82389420614011 0.63726646959942 0.00024666714168 32.065 > 17 18 S 0.13726646959942 0.67610579385989 0.50024666714168 32.065 > 18 19 S 0.00000000000000 0.50000000000000 0.18476455340225 32.065 > 19 20 S 0.00000000000000 0.50000000000000 0.68476455340225 32.065 > 20 21 S 0.30232217773182 0.60203770890992 0.31227419185237 32.065 > 21 22 S 0.89796229109008 0.80232217773182 0.81227419185237 32.065 > 22 23 S 0.10203770890992 0.19767782226818 0.81227419185237 32.065 > 23 24 S 0.69767782226818 0.39796229109008 0.31227419185237 32.065 > 24 25 S 0.19767782226818 0.89796229109008 0.18772580814763 32.065 > 25 26 S 0.60203770890992 0.69767782226818 0.68772580814763 32.065 > 26 27 S 0.39796229109008 0.30232217773182 0.68772580814763 32.065 > 27 28 S 0.80232217773182 0.10203770890992 0.18772580814763 32.065 > 28 29 S 0.29970507761875 0.59744428396502 0.82313702884093 32.065 > 29 30 S 0.90255571603498 0.79970507761875 0.32313702884093 32.065 > 30 31 S 0.09744428396502 0.20029492238125 0.32313702884093 32.065 > 31 32 S 0.70029492238125 0.40255571603498 0.82313702884093 32.065 > 32 33 S 0.20029492238125 0.90255571603498 0.67686297115907 32.065 > 33 34 S 0.59744428396502 0.70029492238125 0.17686297115907 32.065 > 34 35 S 0.40255571603498 0.29970507761875 0.17686297115907 32.065 > 35 36 S 0.79970507761875 0.09744428396502 0.67686297115907 32.065 > 36 37 S 0.50000000000000 0.00000000000000 0.81523544659775 32.065 > 37 38 S 0.50000000000000 0.00000000000000 0.31523544659775 32.065 > 38 39 Sm 0.80510896688785 0.10398819397382 0.85394825011875 150.360 > 39 40 Sm 0.39601180602618 0.30510896688785 0.35394825011875 150.360 > 40 41 Sm 0.60398819397382 0.69489103311215 0.35394825011875 150.360 > 41 42 Sm 0.19489103311215 0.89601180602618 0.85394825011875 150.360 > 42 43 Sm 0.69489103311215 0.39601180602618 0.64605174988125 150.360 > 43 44 Sm 0.10398819397382 0.19489103311215 0.14605174988125 150.360 > 44 45 Sm 0.89601180602618 0.80510896688785 0.14605174988125 150.360 > 45 46 Sm 0.30510896688785 0.60398819397382 0.64605174988125 150.360 > 46 47 Sm 0.79095154055028 0.09794743164491 0.37192180434457 150.360 > 47 48 Sm 0.40205256835509 0.29095154055028 0.87192180434457 150.360 > 48 49 Sm 0.59794743164491 0.70904845944972 0.87192180434457 150.360 > 49 50 Sm 0.20904845944972 0.90205256835509 0.37192180434457 150.360 > 50 51 Sm 0.70904845944972 0.40205256835509 0.12807819565543 150.360 > 51 52 Sm 0.09794743164491 0.20904845944972 0.62807819565543 150.360 > 52 53 Sm 0.90205256835509 0.79095154055028 0.62807819565543 150.360 > 53 54 Sm 0.29095154055028 0.59794743164491 0.12807819565543 150.360 > 54 55 Sm 0.50000000000000 0.00000000000000 0.13459500789597 150.360 > 55 56 Sm 0.50000000000000 0.00000000000000 0.63459500789597 150.360 > 56 57 Sm 0.00000000000000 0.50000000000000 0.36540499210403 150.360 > 57 58 Sm 0.00000000000000 0.50000000000000 0.86540499210403 150.360 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.7718027 -0.0000070 0.0000000 0.0000070 10.7718027 0.0000000 0.0000000 0.0000000 8.5544417 -------------------------- Born effective charges -------------------------- 1 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 2 S -3.7480876 -0.0764345 0.0000000 0.0764345 -3.7480876 0.0000000 0.0000000 0.0000000 -2.4304065 3 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 4 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 5 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 6 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 7 S 1.2534854 0.5511039 -0.2917564 0.9511857 -1.2972230 0.1688021 -0.2246315 0.1195019 -2.2016090 8 S -1.2972230 -0.9511857 -0.1688021 -0.5511039 1.2534854 -0.2917564 -0.1195019 -0.2246315 -2.2016090 9 S -1.2972230 -0.9511857 0.1688021 -0.5511039 1.2534854 0.2917564 0.1195019 0.2246315 -2.2016090 10 S 1.2534854 0.5511039 0.2917564 0.9511857 -1.2972230 -0.1688021 0.2246315 -0.1195019 -2.2016090 11 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 12 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 13 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 14 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 15 S -2.2027503 -0.3128413 0.3915197 -0.8810387 -1.0889049 0.0321461 0.2927686 -0.1241217 -1.9117448 16 S -1.0889049 0.8810387 -0.0321461 0.3128413 -2.2027503 0.3915197 0.1241217 0.2927686 -1.9117448 17 S -1.0889049 0.8810387 0.0321461 0.3128413 -2.2027503 -0.3915197 -0.1241217 -0.2927686 -1.9117448 18 S -2.2027503 -0.3128413 -0.3915197 -0.8810387 -1.0889049 -0.0321461 -0.2927686 0.1241217 -1.9117448 19 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 20 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 21 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 22 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 23 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 24 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 25 S -2.9011111 -0.0526516 -0.1214177 -0.0357953 -2.8884395 -0.0759388 0.0472830 -0.0241958 -2.0225784 26 S -2.8884395 0.0357953 0.0759388 0.0526516 -2.9011111 -0.1214177 0.0241958 0.0472830 -2.0225784 27 S -2.8884395 0.0357953 -0.0759388 0.0526516 -2.9011111 0.1214177 -0.0241958 -0.0472830 -2.0225784 28 S -2.9011111 -0.0526516 0.1214177 -0.0357953 -2.8884395 0.0759388 -0.0472830 0.0241958 -2.0225784 29 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 30 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 31 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 32 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 33 S -2.9674298 0.0561414 0.1264532 -0.0282717 -3.1074315 0.0859794 0.0306241 0.0041991 -2.1838371 34 S -3.1074315 0.0282717 -0.0859794 -0.0561414 -2.9674298 0.1264532 -0.0041991 0.0306241 -2.1838371 35 S -3.1074315 0.0282717 0.0859794 -0.0561414 -2.9674298 -0.1264532 0.0041991 -0.0306241 -2.1838371 36 S -2.9674298 0.0561414 -0.1264532 -0.0282717 -3.1074315 -0.0859794 -0.0306241 -0.0041991 -2.1838371 37 S -2.9396069 -0.2743331 0.0000000 -0.1437901 -2.8628335 0.0000000 0.0000000 0.0000000 -2.1214949 38 S -2.8628335 0.1437901 0.0000000 0.2743331 -2.9396069 0.0000000 0.0000000 0.0000000 -2.1214949 39 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 40 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 41 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 42 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 43 Sm 3.8859579 0.4011697 -0.1054156 0.1857473 4.0099027 0.1575807 -0.4766180 0.0834628 4.1905973 44 Sm 4.0099027 -0.1857473 -0.1575807 -0.4011697 3.8859579 -0.1054156 -0.0834628 -0.4766180 4.1905973 45 Sm 4.0099027 -0.1857473 0.1575807 -0.4011697 3.8859579 0.1054156 0.0834628 0.4766180 4.1905973 46 Sm 3.8859579 0.4011697 0.1054156 0.1857473 4.0099027 -0.1575807 0.4766180 -0.0834628 4.1905973 47 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 48 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 49 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 50 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 51 Sm 4.0246891 -0.1867979 -0.2956813 0.2211307 4.1617275 -0.1078531 0.0643135 0.0655047 3.7388305 52 Sm 4.1617275 -0.2211307 0.1078531 0.1867979 4.0246891 -0.2956813 -0.0655047 0.0643135 3.7388305 53 Sm 4.1617275 -0.2211307 -0.1078531 0.1867979 4.0246891 0.2956813 0.0655047 -0.0643135 3.7388305 54 Sm 4.0246891 -0.1867979 0.2956813 0.2211307 4.1617275 0.1078531 -0.0643135 -0.0655047 3.7388305 55 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 56 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 57 Sm 4.2402758 0.2788868 0.0000000 0.1582415 3.5453070 0.0000000 0.0000000 0.0000000 4.1173812 58 Sm 3.5453070 -0.1582415 0.0000000 -0.2788868 4.2402758 0.0000000 0.0000000 0.0000000 4.1173812 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.39, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/22) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 22 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 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.589 ( -0.000 0.000 0.000) 0.000 1.589 ( -0.000 0.000 -0.000) 0.000 2.184 ( 0.000 0.000 -0.000) 0.000 2.184 ( 0.000 0.000 -0.000) 0.000 2.227 ( -0.000 0.000 0.000) 0.000 2.227 ( -0.000 0.000 0.000) 0.000 2.329 ( -0.000 -0.000 0.000) 0.000 2.390 ( -0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 -0.000) 0.000 2.563 ( 0.000 -0.000 0.000) 0.000 2.568 ( 0.000 0.000 -0.000) 0.000 2.568 ( 0.000 0.000 -0.000) 0.000 2.588 ( -0.000 0.000 -0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.781 ( -0.000 0.000 -0.000) 0.000 2.876 ( -0.000 0.000 -0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 -0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 -0.000) 0.000 2.920 ( -0.000 0.000 0.000) 0.000 2.925 ( -0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 -0.000) 0.000 3.055 ( 0.000 0.000 -0.000) 0.000 3.108 ( 0.000 -0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.234 ( -0.000 -0.000 0.000) 0.000 3.234 ( -0.000 0.000 -0.000) 0.000 3.252 ( 0.000 0.000 -0.000) 0.000 3.270 ( -0.000 0.000 0.000) 0.000 3.960 ( 0.000 -0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 -0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.048 ( -0.000 0.000 -0.000) 0.000 4.105 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 -0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( -0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 -0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 -0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 -0.000 -0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 -0.000) 0.000 4.388 ( 0.000 -0.000 -0.000) 0.000 4.388 ( -0.000 0.000 0.000) 0.000 4.435 ( 0.000 -0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 -0.000 0.000) 0.000 4.837 ( 0.000 0.000 -0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 -0.000 0.000) 0.000 5.510 ( 0.000 0.000 -0.000) 0.000 5.590 ( 0.000 0.000 -0.000) 0.000 5.671 ( 0.000 -0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 -0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 -0.000) 0.000 6.223 ( 0.000 0.000 -0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 -0.000) 0.000 6.352 ( -0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 -0.000) 0.000 6.373 ( 0.000 0.000 -0.000) 0.000 6.373 ( 0.000 -0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.520 ( -0.000 0.000 -0.000) 0.000 6.532 ( -0.000 0.000 -0.000) 0.000 6.532 ( 0.000 0.000 -0.000) 0.000 6.597 ( -0.000 0.000 0.000) 0.000 6.614 ( 0.000 -0.000 0.000) 0.000 6.644 ( -0.000 0.000 -0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 -0.000) 0.000 6.812 ( -0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.851 ( -0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.012 ( 0.000 -0.000 0.000) 0.000 7.012 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 -0.000) 0.000 7.104 ( -0.000 0.000 0.000) 0.000 7.104 ( -0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 -0.000 0.000) 0.000 7.203 ( -0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 -0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 -0.000 0.000) 0.000 7.401 ( 0.000 0.000 -0.000) 0.000 7.489 ( 0.000 0.000 -0.000) 0.000 7.500 ( -0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.613 ( -0.000 0.000 -0.000) 0.000 7.643 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 7.698 ( -0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 -0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.031 ( 0.000 -0.000 0.000) 0.000 8.031 ( 0.000 -0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 -0.000) 0.000 8.283 ( 0.000 0.000 -0.000) 0.000 8.283 ( 0.000 0.000 -0.000) 0.000 8.286 ( 0.000 -0.000 0.000) 0.000 8.307 ( -0.000 0.000 0.000) 0.000 8.307 ( 0.000 0.000 -0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.337 ( -0.000 0.000 0.000) 0.000 8.422 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 8.461 ( 0.000 0.000 -0.000) 0.000 8.461 ( 0.000 -0.000 -0.000) 0.000 8.477 ( 0.000 0.000 -0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 -0.000 0.000) 0.000 8.752 ( 0.000 0.000 -0.000) 0.000 8.770 ( 0.000 -0.000 -0.000) 0.000 8.878 ( 0.000 -0.000 -0.000) 0.000 9.341 ( 0.000 0.000 0.000) 0.000 9.341 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.342 ( -0.000 0.000 0.000) 0.000 9.411 ( -0.000 0.000 -0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 10.469 ( -0.000 0.000 0.000) 0.000 10.469 ( 0.000 0.000 -0.000) 0.000 10.469 ( 0.000 0.000 0.000) 0.000 10.469 ( 0.000 0.000 0.000) 0.000 10.537 ( 0.000 0.000 0.000) 0.000 10.549 ( 0.000 0.000 0.000) 0.000 10.580 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/22) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 23.238 -0.285 0.000) 23.239 0.513 ( 26.574 14.486 0.000) 30.266 0.929 ( 47.406 -7.935 0.000) 48.065 1.585 ( 7.561 5.780 0.000) 9.517 1.630 ( 4.199 6.927 0.000) 8.100 1.643 ( 12.337 -5.008 0.000) 13.314 1.715 ( 11.539 -5.887 0.000) 12.954 2.142 ( -13.480 3.398 0.000) 13.902 2.185 ( -1.320 2.283 0.000) 2.637 2.187 ( -5.513 4.192 0.000) 6.926 2.267 ( 5.020 -1.721 0.000) 5.306 2.274 ( -2.001 -4.169 0.000) 4.624 2.329 ( -2.735 -8.336 0.000) 8.773 2.378 ( -12.336 -5.848 0.000) 13.652 2.409 ( -8.632 4.025 0.000) 9.524 2.429 ( 0.533 2.855 0.000) 2.905 2.516 ( -9.232 1.814 0.000) 9.408 2.549 ( -5.512 -1.345 0.000) 5.674 2.564 ( 1.364 2.821 0.000) 3.134 2.574 ( -4.243 3.232 0.000) 5.334 2.601 ( -3.320 2.797 0.000) 4.342 2.621 ( -7.859 -0.666 0.000) 7.887 2.625 ( -2.859 -0.453 0.000) 2.895 2.649 ( 0.196 -0.633 0.000) 0.663 2.676 ( -7.518 -5.629 0.000) 9.392 2.684 ( -7.550 0.918 0.000) 7.606 2.744 ( 0.587 -0.958 0.000) 1.124 2.800 ( -2.833 5.028 0.000) 5.771 2.844 ( -2.859 -4.105 0.000) 5.003 2.881 ( 1.461 -7.149 0.000) 7.296 2.900 ( -6.034 -15.556 0.000) 16.685 2.947 ( 4.301 -0.892 0.000) 4.392 2.991 ( 7.065 0.126 0.000) 7.066 3.062 ( 8.380 5.983 0.000) 10.297 3.107 ( 10.238 14.822 0.000) 18.014 3.134 ( 10.852 -0.332 0.000) 10.858 3.188 ( -1.958 -2.181 0.000) 2.931 3.204 ( 5.799 16.627 0.000) 17.609 3.241 ( 14.577 -8.868 0.000) 17.063 3.267 ( 3.299 8.223 0.000) 8.860 3.340 ( 7.514 -2.769 0.000) 8.008 3.435 ( 18.226 -5.600 0.000) 19.067 3.439 ( 13.602 -2.952 0.000) 13.919 3.796 ( -14.899 5.780 0.000) 15.981 3.854 ( -9.141 0.942 0.000) 9.189 3.927 ( -4.281 -7.414 0.000) 8.561 3.927 ( -11.147 1.034 0.000) 11.195 4.028 ( -8.005 -4.091 0.000) 8.990 4.051 ( -5.897 4.023 0.000) 7.138 4.072 ( -6.365 1.461 0.000) 6.531 4.142 ( -2.508 -0.275 0.000) 2.523 4.144 ( -9.146 1.134 0.000) 9.216 4.169 ( -2.434 -1.653 0.000) 2.942 4.220 ( 4.544 5.308 0.000) 6.987 4.236 ( -4.813 -3.178 0.000) 5.768 4.263 ( 3.776 -3.795 0.000) 5.354 4.271 ( 0.490 -5.039 0.000) 5.063 4.302 ( -0.033 -0.447 0.000) 0.448 4.335 ( 3.472 4.795 0.000) 5.920 4.366 ( 1.245 -1.897 0.000) 2.269 4.418 ( 1.139 2.110 0.000) 2.397 4.445 ( 3.038 -3.813 0.000) 4.875 4.458 ( -3.783 -1.482 0.000) 4.063 4.515 ( 5.151 3.518 0.000) 6.238 4.521 ( 4.763 1.727 0.000) 5.066 4.611 ( 3.749 0.863 0.000) 3.847 4.885 ( 4.786 -0.017 0.000) 4.787 4.924 ( 5.873 0.201 0.000) 5.876 5.173 ( -5.101 3.286 0.000) 6.068 5.187 ( -5.505 0.957 0.000) 5.587 5.232 ( -0.344 -0.786 0.000) 0.858 5.232 ( -0.174 -3.725 0.000) 3.729 5.546 ( 1.920 1.042 0.000) 2.185 5.596 ( 1.455 -0.169 0.000) 1.464 5.659 ( -0.954 0.409 0.000) 1.038 5.690 ( -1.815 -0.855 0.000) 2.007 5.875 ( -0.711 0.819 0.000) 1.085 5.894 ( -0.652 -0.102 0.000) 0.660 5.897 ( 1.496 -0.420 0.000) 1.554 5.924 ( 1.541 -0.217 0.000) 1.556 6.104 ( -1.067 0.790 0.000) 1.327 6.188 ( 2.468 -1.743 0.000) 3.022 6.188 ( -2.635 -1.031 0.000) 2.830 6.218 ( -0.339 4.532 0.000) 4.544 6.294 ( -4.286 1.974 0.000) 4.718 6.331 ( -1.244 -0.516 0.000) 1.347 6.372 ( -2.401 -5.869 0.000) 6.341 6.378 ( 2.488 2.126 0.000) 3.273 6.398 ( -4.091 2.460 0.000) 4.774 6.400 ( 2.430 -0.026 0.000) 2.430 6.446 ( 1.709 0.481 0.000) 1.775 6.503 ( -2.977 2.477 0.000) 3.872 6.552 ( -0.500 -2.308 0.000) 2.361 6.606 ( 0.498 0.056 0.000) 0.502 6.633 ( 1.421 -0.250 0.000) 1.442 6.658 ( 1.719 0.103 0.000) 1.722 6.681 ( -1.672 -2.726 0.000) 3.198 6.723 ( -2.758 2.668 0.000) 3.837 6.773 ( -1.261 1.890 0.000) 2.272 6.781 ( 0.197 2.874 0.000) 2.881 6.791 ( -2.334 -3.023 0.000) 3.820 6.834 ( -1.024 -3.185 0.000) 3.345 6.841 ( -0.483 -2.495 0.000) 2.541 6.889 ( 2.948 3.460 0.000) 4.546 6.895 ( -6.707 1.738 0.000) 6.929 6.947 ( -1.828 -1.236 0.000) 2.207 6.982 ( -0.698 4.907 0.000) 4.957 6.996 ( -12.016 0.901 0.000) 12.050 7.009 ( -1.249 -1.469 0.000) 1.928 7.047 ( -0.057 -3.643 0.000) 3.644 7.054 ( 1.945 2.305 0.000) 3.016 7.073 ( 5.847 -3.563 0.000) 6.847 7.094 ( 1.154 3.447 0.000) 3.635 7.116 ( 1.645 -0.781 0.000) 1.821 7.122 ( -4.374 2.605 0.000) 5.091 7.129 ( 0.527 -1.394 0.000) 1.490 7.172 ( 3.505 -1.622 0.000) 3.863 7.211 ( 3.646 1.521 0.000) 3.951 7.220 ( -1.827 -5.235 0.000) 5.545 7.236 ( 4.654 2.097 0.000) 5.104 7.245 ( -1.475 -8.439 0.000) 8.567 7.334 ( -0.234 -0.476 0.000) 0.531 7.335 ( 1.032 4.928 0.000) 5.035 7.353 ( -0.384 0.050 0.000) 0.387 7.406 ( 0.203 2.676 0.000) 2.684 7.471 ( -2.004 -2.186 0.000) 2.965 7.510 ( 1.986 2.279 0.000) 3.024 7.511 ( 5.535 1.248 0.000) 5.674 7.572 ( 3.760 -1.280 0.000) 3.972 7.624 ( 5.294 0.310 0.000) 5.303 7.691 ( 2.584 3.738 0.000) 4.544 7.695 ( 1.653 -1.335 0.000) 2.125 7.746 ( 6.259 1.118 0.000) 6.358 7.790 ( 6.303 -1.941 0.000) 6.595 7.941 ( 0.264 0.176 0.000) 0.317 7.986 ( 1.765 -0.613 0.000) 1.868 7.987 ( -2.826 0.128 0.000) 2.829 8.028 ( 0.010 0.194 0.000) 0.194 8.102 ( 1.503 -0.481 0.000) 1.578 8.124 ( -1.391 0.667 0.000) 1.542 8.223 ( -2.697 -0.911 0.000) 2.847 8.235 ( -4.613 -0.805 0.000) 4.683 8.242 ( -2.955 -1.339 0.000) 3.245 8.292 ( -0.143 0.834 0.000) 0.846 8.300 ( -0.611 1.455 0.000) 1.578 8.327 ( -1.108 1.144 0.000) 1.593 8.328 ( -0.445 -2.155 0.000) 2.200 8.367 ( -2.626 0.663 0.000) 2.708 8.409 ( -3.045 1.705 0.000) 3.490 8.415 ( -0.847 0.155 0.000) 0.861 8.441 ( -1.876 -0.324 0.000) 1.903 8.456 ( -2.797 -1.416 0.000) 3.135 8.475 ( -0.338 0.168 0.000) 0.377 8.498 ( 1.168 -0.636 0.000) 1.330 8.511 ( -0.268 1.106 0.000) 1.138 8.547 ( -1.164 -2.569 0.000) 2.821 8.622 ( 1.148 0.167 0.000) 1.160 8.713 ( -3.349 0.485 0.000) 3.384 8.811 ( 4.182 -0.101 0.000) 4.183 8.900 ( 2.408 0.043 0.000) 2.408 9.291 ( -4.390 0.187 0.000) 4.394 9.308 ( -3.735 -1.407 0.000) 3.991 9.354 ( 1.273 -0.344 0.000) 1.319 9.372 ( 1.384 0.365 0.000) 1.431 9.427 ( 0.871 0.178 0.000) 0.889 9.451 ( 0.140 0.149 0.000) 0.204 10.471 ( 0.255 0.285 0.000) 0.383 10.472 ( 0.330 0.410 0.000) 0.526 10.479 ( 0.827 -0.370 0.000) 0.906 10.525 ( -0.875 -0.575 0.000) 1.046 10.542 ( 0.571 0.068 0.000) 0.575 10.552 ( 0.229 0.087 0.000) 0.245 10.591 ( 0.837 -0.008 0.000) 0.837 10.591 ( 0.014 0.019 0.000) 0.024 ======================= Grid point 2 (3/22) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 22.973 -1.018 0.000) 22.995 1.014 ( 25.676 14.833 0.000) 29.652 1.656 ( -5.843 1.492 0.000) 6.030 1.735 ( 4.921 8.366 0.000) 9.706 1.794 ( 30.061 -1.181 0.000) 30.084 1.843 ( 15.245 1.303 0.000) 15.301 1.920 ( 3.612 -4.924 0.000) 6.107 1.973 ( -13.843 -8.971 0.000) 16.496 2.030 ( 8.664 -4.133 0.000) 9.599 2.059 ( -4.915 5.578 0.000) 7.435 2.216 ( -6.656 -10.607 0.000) 12.523 2.241 ( -0.464 5.733 0.000) 5.752 2.272 ( -1.603 4.358 0.000) 4.643 2.290 ( -2.253 -4.535 0.000) 5.064 2.324 ( -0.922 -2.407 0.000) 2.577 2.339 ( -3.848 3.331 0.000) 5.089 2.386 ( -10.031 -5.271 0.000) 11.331 2.397 ( -5.230 0.846 0.000) 5.298 2.477 ( -7.495 -1.359 0.000) 7.617 2.507 ( -7.770 -1.301 0.000) 7.878 2.525 ( 1.801 3.790 0.000) 4.196 2.536 ( -6.713 2.878 0.000) 7.304 2.554 ( -1.373 1.743 0.000) 2.218 2.568 ( 0.234 1.847 0.000) 1.862 2.695 ( 3.460 2.911 0.000) 4.522 2.705 ( -5.016 -14.443 0.000) 15.289 2.752 ( -0.288 -0.156 0.000) 0.327 2.812 ( 11.128 -8.463 0.000) 13.981 2.823 ( 0.870 1.668 0.000) 1.881 2.889 ( 3.408 -5.169 0.000) 6.191 2.900 ( 1.736 -6.917 0.000) 7.131 2.984 ( -0.339 5.800 0.000) 5.810 3.097 ( -9.624 -0.185 0.000) 9.625 3.183 ( 11.416 -1.308 0.000) 11.490 3.233 ( 7.967 -1.365 0.000) 8.083 3.271 ( 5.673 13.616 0.000) 14.751 3.325 ( 8.373 13.201 0.000) 15.632 3.326 ( 5.703 5.091 0.000) 7.645 3.374 ( 8.463 10.691 0.000) 13.635 3.427 ( 1.984 -5.078 0.000) 5.452 3.456 ( -1.097 -1.108 0.000) 1.559 3.527 ( -2.517 -2.931 0.000) 3.863 3.640 ( -11.586 6.790 0.000) 13.429 3.688 ( -8.638 -4.266 0.000) 9.634 3.715 ( 13.400 -4.620 0.000) 14.174 3.750 ( 7.694 -1.863 0.000) 7.917 3.817 ( -12.396 6.272 0.000) 13.893 3.875 ( -11.385 2.214 0.000) 11.598 3.875 ( -4.552 -4.716 0.000) 6.555 3.929 ( -1.046 -6.784 0.000) 6.864 3.998 ( -6.028 0.378 0.000) 6.039 4.084 ( -4.856 -0.562 0.000) 4.889 4.098 ( -1.459 0.120 0.000) 1.464 4.148 ( -4.012 -3.709 0.000) 5.463 4.244 ( -1.905 -3.753 0.000) 4.208 4.287 ( -0.567 -0.193 0.000) 0.599 4.300 ( -0.658 -1.016 0.000) 1.211 4.311 ( 0.069 -1.676 0.000) 1.677 4.340 ( -5.054 1.178 0.000) 5.189 4.388 ( -3.052 0.626 0.000) 3.115 4.427 ( 5.350 0.634 0.000) 5.387 4.439 ( 3.764 0.983 0.000) 3.891 4.518 ( 5.043 -1.374 0.000) 5.227 4.592 ( 2.704 0.122 0.000) 2.707 4.623 ( 4.761 2.291 0.000) 5.284 4.692 ( 3.395 0.793 0.000) 3.486 4.992 ( 5.362 -0.197 0.000) 5.366 5.022 ( 1.727 -0.097 0.000) 1.730 5.070 ( -5.144 4.140 0.000) 6.603 5.072 ( -3.877 2.101 0.000) 4.410 5.220 ( -0.692 -0.508 0.000) 0.859 5.225 ( -0.480 -4.157 0.000) 4.185 5.565 ( 0.862 1.332 0.000) 1.586 5.636 ( -2.399 -0.268 0.000) 2.414 5.636 ( 1.654 0.825 0.000) 1.849 5.654 ( -0.656 -1.204 0.000) 1.371 5.861 ( -0.295 2.131 0.000) 2.152 5.886 ( -0.387 -2.429 0.000) 2.459 5.932 ( 1.963 0.041 0.000) 1.963 5.958 ( 1.615 1.078 0.000) 1.941 6.086 ( -0.528 3.700 0.000) 3.737 6.136 ( -2.496 -3.875 0.000) 4.609 6.227 ( 1.157 1.631 0.000) 2.000 6.227 ( -2.532 0.900 0.000) 2.687 6.240 ( 1.874 0.397 0.000) 1.916 6.286 ( -2.506 3.817 0.000) 4.566 6.300 ( -2.338 -4.983 0.000) 5.504 6.329 ( -3.107 -0.626 0.000) 3.169 6.418 ( 1.093 -0.142 0.000) 1.102 6.435 ( -2.473 0.570 0.000) 2.538 6.481 ( 5.400 2.888 0.000) 6.124 6.508 ( -2.165 -0.772 0.000) 2.298 6.550 ( 4.852 1.709 0.000) 5.144 6.578 ( -4.333 -0.850 0.000) 4.416 6.643 ( -1.183 -1.950 0.000) 2.281 6.649 ( 0.359 -0.163 0.000) 0.394 6.695 ( -0.996 4.157 0.000) 4.274 6.713 ( 0.196 1.977 0.000) 1.986 6.727 ( 0.305 -1.708 0.000) 1.735 6.742 ( -4.393 2.111 0.000) 4.874 6.755 ( -2.909 -4.301 0.000) 5.192 6.777 ( -0.684 0.402 0.000) 0.793 6.802 ( -1.301 -0.757 0.000) 1.505 6.810 ( -3.024 -4.184 0.000) 5.162 6.881 ( 0.490 1.616 0.000) 1.688 6.914 ( -0.382 1.351 0.000) 1.404 6.963 ( 1.176 -3.907 0.000) 4.080 6.979 ( -0.933 4.218 0.000) 4.320 6.985 ( 1.055 3.353 0.000) 3.515 7.044 ( -0.717 -4.137 0.000) 4.199 7.060 ( -1.675 3.860 0.000) 4.208 7.068 ( -1.293 2.073 0.000) 2.443 7.090 ( -0.235 -1.457 0.000) 1.476 7.113 ( -0.701 0.186 0.000) 0.725 7.160 ( 1.143 1.073 0.000) 1.567 7.180 ( 3.510 0.220 0.000) 3.517 7.182 ( -1.641 -7.579 0.000) 7.755 7.218 ( 1.454 -3.239 0.000) 3.550 7.226 ( -0.330 -4.239 0.000) 4.252 7.265 ( 2.283 4.010 0.000) 4.615 7.302 ( -2.805 1.385 0.000) 3.128 7.325 ( 3.374 -1.057 0.000) 3.535 7.363 ( -0.393 -2.913 0.000) 2.939 7.400 ( -0.346 5.057 0.000) 5.069 7.410 ( 5.625 0.926 0.000) 5.701 7.454 ( 2.454 -2.994 0.000) 3.871 7.485 ( -4.017 1.393 0.000) 4.251 7.595 ( 6.264 0.887 0.000) 6.327 7.654 ( 2.914 1.003 0.000) 3.082 7.712 ( -0.425 2.592 0.000) 2.627 7.727 ( 1.828 -0.721 0.000) 1.965 7.744 ( 3.463 3.109 0.000) 4.654 7.834 ( -0.567 -0.983 0.000) 1.135 7.882 ( 6.121 0.485 0.000) 6.140 7.929 ( -2.515 0.996 0.000) 2.705 7.976 ( 2.433 -0.276 0.000) 2.449 8.041 ( 1.414 0.126 0.000) 1.420 8.043 ( 0.837 0.702 0.000) 1.092 8.078 ( -3.419 -2.296 0.000) 4.118 8.123 ( 2.420 3.117 0.000) 3.947 8.175 ( -2.769 0.310 0.000) 2.786 8.181 ( -0.716 -1.461 0.000) 1.626 8.195 ( 0.461 -5.978 0.000) 5.995 8.268 ( -2.598 3.406 0.000) 4.283 8.279 ( -1.904 0.356 0.000) 1.937 8.311 ( -1.777 2.413 0.000) 2.997 8.313 ( -0.184 -3.079 0.000) 3.085 8.315 ( -1.324 -2.382 0.000) 2.725 8.355 ( -1.455 0.127 0.000) 1.461 8.383 ( -1.686 0.514 0.000) 1.763 8.412 ( -1.382 -2.523 0.000) 2.877 8.419 ( -0.326 -0.136 0.000) 0.353 8.476 ( -1.566 2.486 0.000) 2.938 8.482 ( -1.089 0.408 0.000) 1.163 8.498 ( -0.992 -0.516 0.000) 1.118 8.511 ( -2.472 -1.490 0.000) 2.886 8.638 ( 0.471 0.499 0.000) 0.687 8.658 ( -1.827 0.164 0.000) 1.834 8.919 ( 6.740 -0.135 0.000) 6.741 8.973 ( 5.202 0.196 0.000) 5.205 9.188 ( -6.288 0.193 0.000) 6.291 9.213 ( -5.962 -0.672 0.000) 6.000 9.385 ( 1.820 -0.583 0.000) 1.911 9.401 ( 1.441 -0.798 0.000) 1.647 9.434 ( -0.118 0.582 0.000) 0.594 9.445 ( -0.868 0.409 0.000) 0.960 10.479 ( 0.505 0.328 0.000) 0.602 10.480 ( 0.492 0.586 0.000) 0.765 10.492 ( 0.379 -0.572 0.000) 0.686 10.509 ( -0.800 -0.552 0.000) 0.973 10.555 ( 0.544 0.117 0.000) 0.557 10.557 ( 0.258 -0.035 0.000) 0.261 10.595 ( 0.366 0.145 0.000) 0.394 10.603 ( 0.326 -0.106 0.000) 0.343 ======================= Grid point 3 (4/22) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -21.314 2.087 0.000) 21.416 1.316 ( 21.314 -2.087 0.000) 21.416 1.489 ( -23.256 -14.574 0.000) 27.445 1.489 ( 23.256 14.574 0.000) 27.445 1.943 ( -6.319 -5.006 0.000) 8.062 1.943 ( 6.319 5.006 0.000) 8.062 1.984 ( -2.223 -4.640 0.000) 5.145 1.984 ( 2.223 4.640 0.000) 5.145 2.102 ( -10.920 -6.587 0.000) 12.753 2.102 ( 10.920 6.587 0.000) 12.753 2.261 ( 1.184 -2.105 0.000) 2.415 2.261 ( -1.184 2.105 0.000) 2.415 2.281 ( -11.504 3.501 0.000) 12.025 2.281 ( 11.504 -3.501 0.000) 12.025 2.337 ( -0.210 -3.803 0.000) 3.809 2.337 ( 0.210 3.803 0.000) 3.809 2.345 ( -4.353 0.576 0.000) 4.391 2.345 ( 4.353 -0.576 0.000) 4.391 2.403 ( 5.273 -4.625 0.000) 7.014 2.403 ( -5.273 4.625 0.000) 7.014 2.545 ( -2.386 0.444 0.000) 2.427 2.545 ( 2.386 -0.444 0.000) 2.427 2.588 ( -20.485 2.383 0.000) 20.624 2.588 ( 20.485 -2.383 0.000) 20.624 2.608 ( 1.945 -13.934 0.000) 14.069 2.608 ( -1.945 13.934 0.000) 14.069 2.750 ( -2.173 -2.546 0.000) 3.347 2.750 ( 2.173 2.546 0.000) 3.347 2.873 ( -4.495 -9.213 0.000) 10.251 2.873 ( 4.495 9.213 0.000) 10.251 2.953 ( 2.844 -7.213 0.000) 7.754 2.953 ( -2.844 7.213 0.000) 7.754 3.194 ( 17.809 -9.704 0.000) 20.281 3.194 ( -17.809 9.704 0.000) 20.281 3.283 ( -0.532 -9.761 0.000) 9.776 3.283 ( 0.532 9.761 0.000) 9.776 3.455 ( -3.754 -6.074 0.000) 7.140 3.455 ( 3.754 6.074 0.000) 7.140 3.474 ( 2.355 -6.235 0.000) 6.665 3.474 ( -2.355 6.235 0.000) 6.665 3.500 ( -3.872 1.869 0.000) 4.300 3.500 ( 3.872 -1.869 0.000) 4.300 3.532 ( 3.619 -5.412 0.000) 6.511 3.532 ( -3.619 5.412 0.000) 6.511 3.622 ( -7.969 1.125 0.000) 8.048 3.622 ( 7.969 -1.125 0.000) 8.048 3.863 ( 4.028 -4.501 0.000) 6.041 3.863 ( -4.028 4.501 0.000) 6.041 3.911 ( -3.151 -1.314 0.000) 3.414 3.911 ( 3.151 1.314 0.000) 3.414 3.988 ( 5.117 -3.298 0.000) 6.087 3.988 ( -5.117 3.298 0.000) 6.087 4.097 ( -1.325 -1.832 0.000) 2.260 4.097 ( 1.325 1.832 0.000) 2.260 4.235 ( -0.417 -0.611 0.000) 0.739 4.235 ( 0.417 0.611 0.000) 0.739 4.268 ( -3.697 -0.602 0.000) 3.746 4.268 ( 3.697 0.602 0.000) 3.746 4.346 ( 1.128 -1.479 0.000) 1.860 4.346 ( -1.128 1.479 0.000) 1.860 4.481 ( -0.037 -1.300 0.000) 1.300 4.481 ( 0.037 1.300 0.000) 1.300 4.607 ( -2.097 -0.259 0.000) 2.113 4.607 ( 2.097 0.259 0.000) 2.113 4.695 ( -2.912 1.428 0.000) 3.243 4.695 ( 2.912 -1.428 0.000) 3.243 4.998 ( 1.260 -2.705 0.000) 2.984 4.998 ( -1.260 2.705 0.000) 2.984 5.064 ( 1.637 -1.181 0.000) 2.019 5.064 ( -1.637 1.181 0.000) 2.019 5.217 ( -0.340 -1.757 0.000) 1.790 5.217 ( 0.340 1.757 0.000) 1.790 5.590 ( -1.898 -0.919 0.000) 2.109 5.590 ( 1.898 0.919 0.000) 2.109 5.651 ( -0.140 -1.256 0.000) 1.264 5.651 ( 0.140 1.256 0.000) 1.264 5.871 ( -1.041 -3.006 0.000) 3.181 5.871 ( 1.041 3.006 0.000) 3.181 5.965 ( -1.086 -0.355 0.000) 1.142 5.965 ( 1.086 0.355 0.000) 1.142 6.097 ( -1.629 -6.249 0.000) 6.458 6.097 ( 1.629 6.249 0.000) 6.458 6.214 ( 1.340 -1.345 0.000) 1.899 6.214 ( -1.340 1.345 0.000) 1.899 6.265 ( -1.934 -7.473 0.000) 7.719 6.265 ( 1.934 7.473 0.000) 7.719 6.289 ( 1.259 -2.534 0.000) 2.829 6.289 ( -1.259 2.534 0.000) 2.829 6.425 ( -0.760 -1.059 0.000) 1.304 6.425 ( 0.760 1.059 0.000) 1.304 6.477 ( 0.622 -0.700 0.000) 0.936 6.477 ( -0.622 0.700 0.000) 0.936 6.598 ( -2.156 -1.812 0.000) 2.816 6.598 ( 2.156 1.812 0.000) 2.816 6.646 ( -1.603 0.235 0.000) 1.620 6.646 ( 1.603 -0.235 0.000) 1.620 6.674 ( -2.919 -2.688 0.000) 3.968 6.674 ( 2.919 2.688 0.000) 3.968 6.722 ( -0.238 -2.310 0.000) 2.322 6.722 ( 0.238 2.310 0.000) 2.322 6.759 ( 0.399 -1.428 0.000) 1.483 6.759 ( -0.399 1.428 0.000) 1.483 6.785 ( 0.855 -3.277 0.000) 3.387 6.785 ( -0.855 3.277 0.000) 3.387 6.905 ( -0.992 -2.654 0.000) 2.833 6.905 ( 0.992 2.654 0.000) 2.833 6.972 ( -0.341 -4.836 0.000) 4.848 6.972 ( 0.341 4.836 0.000) 4.848 7.011 ( -1.605 -4.083 0.000) 4.387 7.011 ( 1.605 4.083 0.000) 4.387 7.046 ( 0.072 -0.337 0.000) 0.345 7.046 ( -0.072 0.337 0.000) 0.345 7.095 ( -0.458 -1.243 0.000) 1.324 7.095 ( 0.458 1.243 0.000) 1.324 7.168 ( -0.197 -4.699 0.000) 4.704 7.168 ( 0.197 4.699 0.000) 4.704 7.222 ( -0.648 -0.788 0.000) 1.020 7.222 ( 0.648 0.788 0.000) 1.020 7.249 ( 2.569 -1.874 0.000) 3.180 7.249 ( -2.569 1.874 0.000) 3.180 7.322 ( -3.213 -5.588 0.000) 6.445 7.322 ( 3.213 5.588 0.000) 6.445 7.381 ( 2.263 -2.318 0.000) 3.240 7.381 ( -2.263 2.318 0.000) 3.240 7.434 ( 0.838 -3.882 0.000) 3.971 7.434 ( -0.838 3.882 0.000) 3.971 7.593 ( -7.426 0.361 0.000) 7.435 7.593 ( 7.426 -0.361 0.000) 7.435 7.699 ( 2.676 -2.803 0.000) 3.875 7.699 ( -2.676 2.803 0.000) 3.875 7.756 ( -1.544 -0.557 0.000) 1.642 7.756 ( 1.544 0.557 0.000) 1.642 7.852 ( -3.280 0.365 0.000) 3.300 7.852 ( 3.280 -0.365 0.000) 3.300 7.987 ( -2.149 0.967 0.000) 2.356 7.987 ( 2.149 -0.967 0.000) 2.356 8.035 ( -0.299 -2.495 0.000) 2.513 8.035 ( 0.299 2.495 0.000) 2.513 8.094 ( -4.346 -0.931 0.000) 4.444 8.094 ( 4.346 0.931 0.000) 4.444 8.171 ( -1.815 -0.657 0.000) 1.931 8.171 ( 1.815 0.657 0.000) 1.931 8.220 ( -0.819 -1.943 0.000) 2.109 8.220 ( 0.819 1.943 0.000) 2.109 8.274 ( 1.630 -0.908 0.000) 1.866 8.274 ( -1.630 0.908 0.000) 1.866 8.330 ( -1.466 -1.845 0.000) 2.356 8.330 ( 1.466 1.845 0.000) 2.356 8.347 ( -0.426 0.146 0.000) 0.450 8.347 ( 0.426 -0.146 0.000) 0.450 8.407 ( 1.963 -4.108 0.000) 4.553 8.407 ( -1.963 4.108 0.000) 4.553 8.458 ( -2.482 -1.298 0.000) 2.800 8.458 ( 2.482 1.298 0.000) 2.800 8.483 ( -0.329 -0.260 0.000) 0.419 8.483 ( 0.329 0.260 0.000) 0.419 8.642 ( -0.194 -0.296 0.000) 0.354 8.642 ( 0.194 0.296 0.000) 0.354 9.056 ( -7.153 -0.010 0.000) 7.153 9.056 ( 7.153 0.010 0.000) 7.153 9.090 ( -6.484 -0.565 0.000) 6.509 9.090 ( 6.484 0.565 0.000) 6.509 9.420 ( -1.583 0.634 0.000) 1.706 9.420 ( 1.583 -0.634 0.000) 1.706 9.424 ( 0.827 -0.945 0.000) 1.256 9.424 ( -0.827 0.945 0.000) 1.256 10.487 ( 0.034 -0.346 0.000) 0.347 10.487 ( -0.034 0.346 0.000) 0.347 10.496 ( -0.389 -0.180 0.000) 0.429 10.496 ( 0.389 0.180 0.000) 0.429 10.560 ( -0.015 -0.015 0.000) 0.021 10.560 ( 0.015 0.015 0.000) 0.021 10.603 ( -0.333 -0.214 0.000) 0.396 10.603 ( 0.333 0.214 0.000) 0.396 ======================= Grid point 8 (5/22) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 16.050 16.823 0.000) 23.251 0.731 ( 28.804 7.747 0.000) 29.827 1.295 ( 26.444 38.210 0.000) 46.468 1.612 ( 8.506 2.070 0.000) 8.754 1.623 ( 5.712 -3.212 0.000) 6.553 1.784 ( 8.555 11.764 0.000) 14.546 1.840 ( 6.511 11.788 0.000) 13.467 2.091 ( -5.767 -11.107 0.000) 12.515 2.104 ( -0.504 -8.848 0.000) 8.862 2.107 ( -11.876 -5.152 0.000) 12.946 2.208 ( 3.406 -4.305 0.000) 5.490 2.256 ( -9.036 -0.574 0.000) 9.054 2.271 ( -9.792 4.396 0.000) 10.734 2.322 ( -4.006 -2.976 0.000) 4.990 2.377 ( -3.279 -2.842 0.000) 4.339 2.455 ( 1.571 -0.147 0.000) 1.578 2.475 ( -3.801 -0.216 0.000) 3.807 2.517 ( -3.168 -2.269 0.000) 3.896 2.527 ( -5.217 -12.216 0.000) 13.283 2.560 ( 0.463 -4.663 0.000) 4.686 2.571 ( 3.284 -3.234 0.000) 4.609 2.582 ( -3.619 -1.418 0.000) 3.887 2.665 ( -2.211 -0.054 0.000) 2.212 2.678 ( 4.864 -5.565 0.000) 7.391 2.689 ( 1.404 7.993 0.000) 8.115 2.722 ( -0.873 -0.965 0.000) 1.301 2.733 ( -3.829 0.090 0.000) 3.830 2.771 ( -12.721 8.927 0.000) 15.541 2.861 ( -7.570 1.416 0.000) 7.701 2.862 ( -4.945 0.602 0.000) 4.982 2.864 ( -8.192 2.866 0.000) 8.679 2.872 ( 5.721 8.338 0.000) 10.112 3.038 ( 7.290 -6.267 0.000) 9.613 3.048 ( 5.490 -5.922 0.000) 8.076 3.053 ( 6.971 4.259 0.000) 8.169 3.180 ( -0.025 -0.538 0.000) 0.538 3.234 ( 10.524 4.085 0.000) 11.289 3.297 ( 19.885 -5.830 0.000) 20.721 3.349 ( 7.640 6.578 0.000) 10.082 3.411 ( 8.190 11.728 0.000) 14.305 3.411 ( 6.401 3.894 0.000) 7.493 3.529 ( 4.234 15.042 0.000) 15.627 3.534 ( 5.936 12.422 0.000) 13.767 3.694 ( -9.956 -11.989 0.000) 15.583 3.729 ( -1.175 -11.674 0.000) 11.733 3.883 ( -6.527 -6.209 0.000) 9.009 3.910 ( -2.357 -7.416 0.000) 7.782 3.957 ( -14.975 7.498 0.000) 16.748 4.076 ( -0.676 -3.598 0.000) 3.661 4.086 ( 1.508 -3.641 0.000) 3.941 4.106 ( -3.316 -9.482 0.000) 10.045 4.124 ( 1.679 -3.400 0.000) 3.792 4.155 ( -8.860 3.147 0.000) 9.403 4.182 ( -2.228 -0.355 0.000) 2.256 4.192 ( 1.854 -0.813 0.000) 2.025 4.239 ( -5.048 2.719 0.000) 5.734 4.312 ( 1.122 5.150 0.000) 5.271 4.317 ( 0.765 2.690 0.000) 2.797 4.344 ( 2.471 -3.329 0.000) 4.146 4.352 ( -2.952 0.920 0.000) 3.092 4.417 ( 2.276 -0.813 0.000) 2.417 4.443 ( -2.261 1.389 0.000) 2.653 4.467 ( -1.978 2.244 0.000) 2.992 4.514 ( 2.678 -2.933 0.000) 3.972 4.543 ( 4.982 -0.404 0.000) 4.998 4.574 ( -0.610 -1.149 0.000) 1.301 4.934 ( 4.179 4.124 0.000) 5.871 5.005 ( 5.084 4.421 0.000) 6.737 5.076 ( -6.202 -7.213 0.000) 9.513 5.080 ( -4.675 -7.058 0.000) 8.466 5.295 ( 1.374 4.772 0.000) 4.966 5.303 ( 2.695 3.093 0.000) 4.102 5.569 ( 2.205 -2.040 0.000) 3.004 5.588 ( 0.388 2.218 0.000) 2.252 5.639 ( -1.435 -1.735 0.000) 2.251 5.675 ( -2.268 -0.802 0.000) 2.406 5.874 ( 0.726 -1.982 0.000) 2.110 5.877 ( -1.716 -0.196 0.000) 1.727 5.900 ( 0.069 1.490 0.000) 1.492 5.955 ( 2.423 1.511 0.000) 2.856 6.092 ( -1.457 -2.648 0.000) 3.023 6.143 ( 2.049 -0.615 0.000) 2.139 6.152 ( -3.807 -1.445 0.000) 4.072 6.239 ( -4.239 -5.671 0.000) 7.081 6.284 ( 2.167 -0.267 0.000) 2.184 6.326 ( -5.078 -0.193 0.000) 5.081 6.348 ( 2.486 2.297 0.000) 3.385 6.394 ( 4.790 -0.897 0.000) 4.873 6.412 ( 1.118 1.604 0.000) 1.956 6.423 ( -2.498 0.535 0.000) 2.555 6.445 ( 2.680 -0.921 0.000) 2.834 6.511 ( 3.531 -0.631 0.000) 3.586 6.548 ( -2.938 1.161 0.000) 3.159 6.584 ( -1.664 -1.498 0.000) 2.239 6.637 ( -3.254 -1.074 0.000) 3.426 6.641 ( 0.563 0.892 0.000) 1.055 6.676 ( 1.381 1.040 0.000) 1.729 6.733 ( -0.057 -4.178 0.000) 4.178 6.750 ( -1.288 0.089 0.000) 1.291 6.765 ( 0.278 -1.956 0.000) 1.976 6.776 ( -4.811 1.724 0.000) 5.110 6.832 ( -2.869 0.235 0.000) 2.878 6.867 ( 2.252 -1.263 0.000) 2.581 6.876 ( -0.548 -7.991 0.000) 8.010 6.883 ( 2.376 0.250 0.000) 2.389 6.930 ( -7.943 -1.955 0.000) 8.180 6.956 ( -1.807 -2.596 0.000) 3.163 6.968 ( -0.567 -2.018 0.000) 2.096 6.995 ( -5.468 -0.231 0.000) 5.473 6.997 ( 3.154 -3.019 0.000) 4.366 7.039 ( -4.381 -3.091 0.000) 5.362 7.056 ( -0.255 -1.816 0.000) 1.834 7.097 ( 0.770 2.872 0.000) 2.973 7.098 ( -4.293 -1.805 0.000) 4.657 7.139 ( 0.407 4.194 0.000) 4.214 7.143 ( 2.443 0.933 0.000) 2.615 7.170 ( 1.726 1.196 0.000) 2.100 7.191 ( -2.914 1.552 0.000) 3.302 7.217 ( 1.350 6.838 0.000) 6.970 7.240 ( 5.431 0.381 0.000) 5.444 7.283 ( 7.062 3.128 0.000) 7.724 7.327 ( -0.763 1.113 0.000) 1.349 7.365 ( -0.272 -0.295 0.000) 0.401 7.401 ( -0.793 1.084 0.000) 1.343 7.448 ( -2.542 0.038 0.000) 2.542 7.462 ( -0.733 -0.961 0.000) 1.208 7.530 ( 3.201 0.866 0.000) 3.316 7.567 ( 9.666 2.593 0.000) 10.008 7.621 ( -0.057 6.353 0.000) 6.353 7.652 ( 6.332 3.228 0.000) 7.107 7.730 ( 7.472 -1.918 0.000) 7.714 7.734 ( 0.540 4.054 0.000) 4.089 7.777 ( 5.880 2.561 0.000) 6.413 7.836 ( 2.714 6.595 0.000) 7.132 7.940 ( -0.022 -1.421 0.000) 1.421 7.961 ( -2.899 -0.041 0.000) 2.899 7.973 ( -1.290 -1.983 0.000) 2.365 8.018 ( -0.477 -0.616 0.000) 0.779 8.083 ( -2.227 -3.813 0.000) 4.415 8.108 ( -0.792 0.786 0.000) 1.116 8.192 ( -3.043 -0.968 0.000) 3.194 8.215 ( -5.064 -1.491 0.000) 5.279 8.244 ( -0.712 -4.823 0.000) 4.875 8.261 ( -2.002 0.943 0.000) 2.213 8.290 ( 0.294 -1.636 0.000) 1.662 8.292 ( -2.083 -0.874 0.000) 2.258 8.353 ( -0.900 -3.211 0.000) 3.335 8.362 ( -0.330 1.274 0.000) 1.317 8.379 ( -1.112 -2.474 0.000) 2.713 8.403 ( -0.899 -1.496 0.000) 1.745 8.454 ( -0.122 0.091 0.000) 0.152 8.463 ( -0.570 1.376 0.000) 1.489 8.469 ( -2.627 0.995 0.000) 2.809 8.471 ( -0.754 -0.730 0.000) 1.050 8.507 ( 1.608 -1.190 0.000) 2.001 8.518 ( -2.431 -0.544 0.000) 2.491 8.626 ( 0.514 -0.017 0.000) 0.514 8.700 ( -1.535 -1.890 0.000) 2.435 8.845 ( 3.321 3.522 0.000) 4.840 8.921 ( 2.341 2.202 0.000) 3.214 9.265 ( -2.837 -3.208 0.000) 4.283 9.293 ( -3.514 -1.835 0.000) 3.964 9.355 ( 0.224 0.954 0.000) 0.980 9.364 ( 0.266 0.351 0.000) 0.440 9.432 ( 0.490 0.042 0.000) 0.492 9.454 ( 0.178 -0.118 0.000) 0.214 10.473 ( 0.427 -0.010 0.000) 0.427 10.473 ( 0.561 -0.178 0.000) 0.588 10.486 ( 0.281 0.982 0.000) 1.021 10.519 ( -0.867 0.033 0.000) 0.868 10.545 ( 0.349 0.152 0.000) 0.381 10.550 ( -0.040 -0.098 0.000) 0.106 10.592 ( 0.092 0.018 0.000) 0.094 10.597 ( 0.404 0.442 0.000) 0.599 ======================= Grid point 9 (6/22) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 19.380 10.105 0.000) 21.856 1.291 ( 27.722 7.404 0.000) 28.693 1.665 ( -11.218 -7.255 0.000) 13.360 1.727 ( -2.057 6.592 0.000) 6.905 1.849 ( 5.415 1.768 0.000) 5.696 1.885 ( 2.649 -2.456 0.000) 3.613 1.905 ( 8.749 1.484 0.000) 8.874 1.981 ( 10.606 6.031 0.000) 12.201 2.043 ( 8.524 11.158 0.000) 14.042 2.060 ( 2.650 -1.580 0.000) 3.085 2.154 ( -9.159 -6.724 0.000) 11.362 2.162 ( -3.604 -0.117 0.000) 3.606 2.231 ( 8.902 4.898 0.000) 10.161 2.290 ( -4.936 0.371 0.000) 4.950 2.342 ( -4.599 1.855 0.000) 4.959 2.352 ( -0.098 -1.252 0.000) 1.256 2.399 ( -4.899 -4.828 0.000) 6.879 2.426 ( -4.078 3.442 0.000) 5.336 2.459 ( -4.208 -1.585 0.000) 4.496 2.495 ( -4.188 0.638 0.000) 4.237 2.553 ( -8.767 1.849 0.000) 8.960 2.554 ( -6.699 0.727 0.000) 6.738 2.599 ( -4.186 1.060 0.000) 4.318 2.603 ( -2.993 4.189 0.000) 5.148 2.609 ( 1.660 -7.216 0.000) 7.404 2.664 ( 4.675 -3.481 0.000) 5.829 2.733 ( 0.807 -3.558 0.000) 3.648 2.754 ( -0.733 -1.937 0.000) 2.071 2.790 ( 4.730 9.049 0.000) 10.210 2.816 ( 0.566 -2.769 0.000) 2.826 2.928 ( 6.210 -8.741 0.000) 10.722 2.977 ( 4.302 8.885 0.000) 9.871 3.111 ( 1.004 1.526 0.000) 1.827 3.165 ( 2.312 -13.654 0.000) 13.848 3.210 ( 9.191 4.601 0.000) 10.278 3.212 ( 0.565 3.241 0.000) 3.290 3.384 ( 2.224 -3.384 0.000) 4.049 3.434 ( -7.210 -12.162 0.000) 14.138 3.488 ( 6.106 4.001 0.000) 7.300 3.546 ( -8.913 8.093 0.000) 12.039 3.573 ( 4.702 8.662 0.000) 9.856 3.590 ( 2.102 10.359 0.000) 10.570 3.607 ( -0.270 7.033 0.000) 7.038 3.665 ( 7.779 2.604 0.000) 8.203 3.703 ( 15.363 -2.807 0.000) 15.617 3.766 ( 4.223 -6.532 0.000) 7.778 3.826 ( 2.273 -2.054 0.000) 3.064 3.845 ( -11.650 9.346 0.000) 14.936 3.951 ( -5.005 -3.413 0.000) 6.058 3.957 ( -8.865 2.337 0.000) 9.168 3.976 ( -14.608 8.071 0.000) 16.689 4.078 ( -3.220 -3.412 0.000) 4.691 4.101 ( 0.211 -0.691 0.000) 0.723 4.125 ( -4.127 3.368 0.000) 5.326 4.154 ( 0.319 -2.740 0.000) 2.759 4.233 ( 1.310 -3.606 0.000) 3.837 4.304 ( -2.397 1.102 0.000) 2.639 4.311 ( -2.759 2.584 0.000) 3.780 4.386 ( 1.340 -5.734 0.000) 5.889 4.394 ( 4.961 -2.190 0.000) 5.423 4.405 ( -3.491 4.079 0.000) 5.369 4.426 ( 1.982 1.914 0.000) 2.755 4.458 ( 1.963 -5.192 0.000) 5.551 4.545 ( 0.977 -4.682 0.000) 4.783 4.610 ( 1.579 -3.273 0.000) 3.634 4.626 ( 4.085 -6.092 0.000) 7.335 4.948 ( -6.630 -7.574 0.000) 10.066 4.967 ( -2.674 -7.878 0.000) 8.319 5.038 ( 1.410 1.835 0.000) 2.314 5.084 ( 2.210 1.326 0.000) 2.577 5.313 ( 1.184 8.391 0.000) 8.474 5.336 ( 1.219 7.910 0.000) 8.003 5.570 ( 0.038 -1.446 0.000) 1.446 5.607 ( -2.003 -2.171 0.000) 2.954 5.635 ( -1.301 -0.507 0.000) 1.396 5.643 ( 2.433 0.004 0.000) 2.433 5.846 ( -1.318 -1.048 0.000) 1.684 5.898 ( 1.394 -1.082 0.000) 1.764 5.911 ( 1.610 0.001 0.000) 1.610 5.993 ( 0.628 1.771 0.000) 1.879 6.071 ( -4.429 -1.477 0.000) 4.668 6.097 ( 1.673 -3.230 0.000) 3.638 6.164 ( -2.946 -3.899 0.000) 4.887 6.182 ( 1.904 0.527 0.000) 1.975 6.231 ( -3.661 -0.823 0.000) 3.753 6.320 ( 1.123 1.906 0.000) 2.212 6.369 ( -0.171 1.586 0.000) 1.595 6.383 ( -1.123 3.153 0.000) 3.347 6.433 ( 0.464 1.928 0.000) 1.983 6.455 ( -1.522 1.308 0.000) 2.007 6.512 ( -1.546 0.575 0.000) 1.650 6.526 ( 2.004 1.053 0.000) 2.264 6.538 ( 2.176 -3.135 0.000) 3.816 6.571 ( 2.748 -0.193 0.000) 2.755 6.593 ( -1.439 -2.688 0.000) 3.050 6.648 ( -0.512 -0.077 0.000) 0.518 6.655 ( -3.727 -4.708 0.000) 6.004 6.696 ( 0.239 -1.056 0.000) 1.083 6.720 ( -3.560 -3.007 0.000) 4.660 6.732 ( -1.988 1.318 0.000) 2.385 6.768 ( -3.882 0.377 0.000) 3.900 6.778 ( 2.742 -0.473 0.000) 2.782 6.786 ( -3.315 0.470 0.000) 3.348 6.842 ( -2.577 1.484 0.000) 2.974 6.883 ( 1.034 -5.978 0.000) 6.066 6.885 ( -1.372 -1.558 0.000) 2.076 6.890 ( -1.612 -0.178 0.000) 1.622 6.945 ( -1.256 -1.347 0.000) 1.842 6.987 ( -1.916 -4.074 0.000) 4.502 6.987 ( 3.061 -2.910 0.000) 4.224 7.006 ( -2.245 -2.559 0.000) 3.405 7.079 ( 0.668 0.077 0.000) 0.673 7.100 ( 1.650 -3.212 0.000) 3.611 7.131 ( 3.473 0.446 0.000) 3.501 7.145 ( 0.585 1.511 0.000) 1.621 7.160 ( -0.071 3.610 0.000) 3.611 7.205 ( 1.678 2.854 0.000) 3.311 7.207 ( 0.696 1.986 0.000) 2.104 7.243 ( 0.574 2.024 0.000) 2.104 7.308 ( 2.014 2.334 0.000) 3.083 7.337 ( -3.475 1.439 0.000) 3.761 7.343 ( 2.911 3.482 0.000) 4.538 7.345 ( -2.542 1.128 0.000) 2.781 7.419 ( -2.402 -2.324 0.000) 3.342 7.431 ( 5.212 0.750 0.000) 5.266 7.448 ( 5.524 2.093 0.000) 5.907 7.596 ( -2.131 5.990 0.000) 6.358 7.606 ( 4.609 1.112 0.000) 4.742 7.676 ( 1.451 1.926 0.000) 2.412 7.757 ( 1.668 3.453 0.000) 3.834 7.764 ( -0.581 2.359 0.000) 2.430 7.819 ( 0.376 0.048 0.000) 0.379 7.854 ( 0.128 6.324 0.000) 6.325 7.889 ( 4.338 -0.258 0.000) 4.345 7.935 ( -2.722 -0.447 0.000) 2.758 7.944 ( 3.394 -3.323 0.000) 4.750 8.004 ( 5.510 -6.040 0.000) 8.176 8.024 ( 1.462 -1.569 0.000) 2.145 8.048 ( -4.374 -0.381 0.000) 4.391 8.058 ( -0.423 -4.766 0.000) 4.785 8.131 ( -2.276 -0.953 0.000) 2.467 8.144 ( -1.738 -1.736 0.000) 2.456 8.201 ( -3.132 -5.414 0.000) 6.255 8.219 ( -1.263 2.113 0.000) 2.462 8.274 ( -1.512 -2.046 0.000) 2.544 8.282 ( 0.854 -1.480 0.000) 1.709 8.302 ( -2.922 -3.360 0.000) 4.452 8.322 ( -2.615 1.495 0.000) 3.012 8.379 ( -0.442 1.676 0.000) 1.733 8.380 ( -1.618 -1.740 0.000) 2.376 8.392 ( -1.709 1.608 0.000) 2.347 8.448 ( 0.347 2.392 0.000) 2.417 8.475 ( -0.003 -0.729 0.000) 0.729 8.493 ( 1.249 0.988 0.000) 1.593 8.493 ( -0.604 0.733 0.000) 0.950 8.517 ( -0.732 1.197 0.000) 1.403 8.636 ( 0.435 -0.684 0.000) 0.810 8.661 ( -2.024 -0.315 0.000) 2.049 8.935 ( 5.848 1.838 0.000) 6.130 8.990 ( 4.820 1.563 0.000) 5.067 9.183 ( -5.432 -0.891 0.000) 5.504 9.205 ( -5.421 -0.236 0.000) 5.426 9.372 ( 1.391 -0.571 0.000) 1.503 9.375 ( 0.940 -1.500 0.000) 1.770 9.437 ( -0.035 -0.343 0.000) 0.345 9.449 ( -0.751 -0.083 0.000) 0.755 10.483 ( 0.321 -0.298 0.000) 0.438 10.486 ( 0.631 -0.389 0.000) 0.742 10.490 ( 0.366 0.882 0.000) 0.954 10.504 ( -0.611 0.589 0.000) 0.849 10.551 ( 0.138 -0.455 0.000) 0.476 10.552 ( 0.291 -0.311 0.000) 0.426 10.596 ( 0.345 -0.101 0.000) 0.360 10.601 ( -0.005 -0.169 0.000) 0.170 ======================= Grid point 10 (7/22) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -5.902 0.583 0.000) 5.930 1.382 ( 5.535 5.151 0.000) 7.561 1.411 ( -20.588 7.327 0.000) 21.852 1.704 ( -6.763 -5.558 0.000) 8.754 1.797 ( 22.468 8.021 0.000) 23.856 1.903 ( -3.755 -2.761 0.000) 4.661 1.938 ( -8.404 -2.132 0.000) 8.670 2.006 ( -4.186 2.358 0.000) 4.805 2.136 ( 5.720 -4.342 0.000) 7.182 2.183 ( 5.151 -3.225 0.000) 6.077 2.245 ( 1.736 5.582 0.000) 5.845 2.264 ( -1.722 -0.826 0.000) 1.910 2.267 ( -3.719 0.416 0.000) 3.742 2.290 ( 5.743 -3.237 0.000) 6.592 2.343 ( 9.156 2.203 0.000) 9.417 2.365 ( -2.662 0.231 0.000) 2.672 2.368 ( -5.957 3.272 0.000) 6.796 2.409 ( -2.164 2.750 0.000) 3.499 2.434 ( 11.252 10.171 0.000) 15.168 2.454 ( 3.973 -0.703 0.000) 4.035 2.476 ( -2.483 -5.637 0.000) 6.159 2.497 ( -3.503 3.981 0.000) 5.303 2.557 ( 7.599 2.393 0.000) 7.967 2.601 ( -2.310 -7.407 0.000) 7.758 2.624 ( 11.374 4.638 0.000) 12.283 2.710 ( -8.301 1.137 0.000) 8.378 2.740 ( 5.193 -1.920 0.000) 5.537 2.799 ( -10.541 1.709 0.000) 10.679 2.842 ( 2.748 -3.967 0.000) 4.825 2.905 ( 2.710 3.677 0.000) 4.567 3.003 ( 2.357 -7.691 0.000) 8.044 3.018 ( -0.493 -1.730 0.000) 1.798 3.052 ( 7.816 3.427 0.000) 8.534 3.101 ( -3.004 4.127 0.000) 5.105 3.156 ( -3.890 -8.947 0.000) 9.756 3.242 ( -5.148 -7.475 0.000) 9.077 3.261 ( -7.946 -8.467 0.000) 11.612 3.387 ( -0.518 2.692 0.000) 2.742 3.506 ( -12.260 8.503 0.000) 14.920 3.510 ( 7.667 3.587 0.000) 8.464 3.618 ( -14.078 7.001 0.000) 15.723 3.623 ( 1.597 7.269 0.000) 7.442 3.655 ( -1.411 7.866 0.000) 7.991 3.683 ( 9.368 3.709 0.000) 10.076 3.709 ( -12.820 5.708 0.000) 14.033 3.712 ( -2.208 8.400 0.000) 8.686 3.790 ( 5.212 -2.325 0.000) 5.707 3.863 ( -2.234 -3.238 0.000) 3.934 3.913 ( 9.280 -2.852 0.000) 9.708 3.953 ( 6.355 1.198 0.000) 6.467 3.953 ( 3.629 4.494 0.000) 5.776 4.075 ( -0.744 5.161 0.000) 5.214 4.083 ( 1.430 -0.057 0.000) 1.431 4.136 ( 4.011 0.998 0.000) 4.133 4.229 ( 2.907 -1.389 0.000) 3.222 4.235 ( -0.292 -1.511 0.000) 1.539 4.240 ( 1.928 -1.367 0.000) 2.363 4.257 ( -0.875 1.892 0.000) 2.085 4.338 ( -3.618 -3.964 0.000) 5.366 4.405 ( -0.497 3.214 0.000) 3.252 4.412 ( 1.427 -1.543 0.000) 2.102 4.434 ( -2.738 -5.782 0.000) 6.397 4.541 ( -1.857 -6.807 0.000) 7.055 4.569 ( 3.331 -2.706 0.000) 4.292 4.612 ( 1.234 -6.739 0.000) 6.851 4.670 ( -1.720 -2.532 0.000) 3.061 4.853 ( -0.858 -9.324 0.000) 9.364 4.906 ( -2.355 -8.527 0.000) 8.846 5.059 ( 0.425 0.530 0.000) 0.679 5.091 ( -1.245 0.999 0.000) 1.596 5.336 ( 0.803 9.447 0.000) 9.481 5.357 ( 0.922 8.874 0.000) 8.922 5.565 ( -2.179 -1.389 0.000) 2.584 5.584 ( 1.405 -1.860 0.000) 2.331 5.625 ( -0.083 -1.018 0.000) 1.022 5.664 ( 0.056 0.014 0.000) 0.058 5.827 ( -0.547 -1.259 0.000) 1.373 5.923 ( 0.934 2.266 0.000) 2.451 5.955 ( 1.771 -5.775 0.000) 6.041 5.974 ( -2.093 1.164 0.000) 2.395 5.997 ( -2.070 1.135 0.000) 2.361 6.130 ( 1.233 -3.905 0.000) 4.095 6.137 ( -0.298 -2.346 0.000) 2.364 6.203 ( 0.999 0.034 0.000) 1.000 6.208 ( -0.733 1.615 0.000) 1.773 6.286 ( -1.227 0.229 0.000) 1.248 6.366 ( -1.032 3.861 0.000) 3.997 6.385 ( -1.293 2.709 0.000) 3.002 6.415 ( 1.935 0.739 0.000) 2.072 6.448 ( -0.232 1.387 0.000) 1.406 6.492 ( 1.325 1.203 0.000) 1.789 6.507 ( 0.783 0.114 0.000) 0.791 6.545 ( -3.959 -3.186 0.000) 5.082 6.588 ( 0.133 -3.852 0.000) 3.854 6.614 ( -2.102 0.685 0.000) 2.211 6.634 ( 0.617 -2.976 0.000) 3.040 6.643 ( -1.183 -0.744 0.000) 1.398 6.677 ( -1.525 -3.136 0.000) 3.487 6.688 ( -1.327 0.104 0.000) 1.331 6.703 ( 5.903 0.207 0.000) 5.907 6.772 ( 2.081 -0.974 0.000) 2.298 6.778 ( 1.976 -1.222 0.000) 2.323 6.802 ( -1.587 1.336 0.000) 2.074 6.841 ( 1.187 0.161 0.000) 1.198 6.861 ( -1.955 -3.156 0.000) 3.713 6.873 ( 0.902 0.814 0.000) 1.215 6.898 ( 0.750 -4.681 0.000) 4.741 6.945 ( -2.425 -1.435 0.000) 2.818 6.962 ( -1.138 -3.084 0.000) 3.287 6.974 ( 3.548 0.962 0.000) 3.676 7.014 ( -0.368 -0.882 0.000) 0.956 7.082 ( -0.122 -3.341 0.000) 3.344 7.131 ( 0.894 0.909 0.000) 1.275 7.140 ( -1.707 2.112 0.000) 2.715 7.148 ( -0.793 -1.048 0.000) 1.314 7.163 ( 0.371 -1.777 0.000) 1.815 7.203 ( -0.741 2.557 0.000) 2.662 7.224 ( -1.891 0.165 0.000) 1.899 7.254 ( 4.824 -0.509 0.000) 4.850 7.275 ( -2.917 1.554 0.000) 3.305 7.323 ( 0.072 3.563 0.000) 3.564 7.340 ( 1.187 3.698 0.000) 3.884 7.386 ( -1.224 0.637 0.000) 1.380 7.413 ( 3.714 2.289 0.000) 4.363 7.519 ( 4.897 7.358 0.000) 8.839 7.540 ( -3.816 3.820 0.000) 5.399 7.588 ( 6.568 -0.251 0.000) 6.573 7.593 ( -7.874 -0.887 0.000) 7.923 7.672 ( 1.146 2.203 0.000) 2.484 7.727 ( -5.821 0.480 0.000) 5.841 7.771 ( -0.051 2.378 0.000) 2.379 7.781 ( 0.699 2.043 0.000) 2.159 7.862 ( -3.060 -0.327 0.000) 3.077 7.874 ( 1.097 2.336 0.000) 2.580 7.932 ( 0.011 -4.243 0.000) 4.243 7.984 ( -2.435 -0.641 0.000) 2.518 7.998 ( -0.117 -1.487 0.000) 1.492 8.021 ( -0.641 -5.981 0.000) 6.015 8.072 ( 0.842 0.503 0.000) 0.981 8.072 ( 1.715 -2.171 0.000) 2.767 8.134 ( -1.002 -1.897 0.000) 2.145 8.141 ( 1.851 -3.251 0.000) 3.741 8.165 ( 1.756 -2.915 0.000) 3.403 8.222 ( -2.513 -2.353 0.000) 3.442 8.242 ( 3.795 -0.512 0.000) 3.829 8.273 ( -1.418 -0.589 0.000) 1.536 8.314 ( -0.048 -0.325 0.000) 0.329 8.321 ( 1.692 -3.937 0.000) 4.285 8.357 ( 0.887 -1.328 0.000) 1.597 8.362 ( 1.786 0.644 0.000) 1.898 8.399 ( 0.477 3.422 0.000) 3.455 8.459 ( -0.642 1.419 0.000) 1.557 8.474 ( 0.712 2.386 0.000) 2.490 8.481 ( -1.399 1.937 0.000) 2.389 8.492 ( 0.015 2.177 0.000) 2.178 8.503 ( -0.398 1.488 0.000) 1.540 8.633 ( -0.903 -0.667 0.000) 1.122 8.642 ( 0.359 -0.343 0.000) 0.496 9.052 ( 4.970 -0.058 0.000) 4.970 9.056 ( -4.859 0.219 0.000) 4.864 9.098 ( -4.384 1.116 0.000) 4.524 9.108 ( 4.414 0.951 0.000) 4.515 9.396 ( 0.947 -1.925 0.000) 2.145 9.397 ( 0.807 -1.724 0.000) 1.903 9.427 ( -1.327 0.193 0.000) 1.341 9.433 ( -0.054 0.100 0.000) 0.114 10.481 ( -0.311 -0.156 0.000) 0.348 10.486 ( -0.514 -0.284 0.000) 0.587 10.503 ( 0.713 0.540 0.000) 0.895 10.503 ( 0.339 0.859 0.000) 0.923 10.553 ( -0.059 -0.629 0.000) 0.632 10.555 ( -0.035 -0.465 0.000) 0.466 10.597 ( -0.314 -0.398 0.000) 0.507 10.602 ( 0.240 -0.365 0.000) 0.437 ======================= Grid point 12 (8/22) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -16.648 12.003 0.000) 20.524 1.004 ( -21.154 10.240 0.000) 23.502 1.607 ( -2.028 -2.134 0.000) 2.944 1.658 ( 5.118 3.397 0.000) 6.143 1.776 ( 2.095 2.193 0.000) 3.033 1.916 ( 0.231 -5.297 0.000) 5.302 1.943 ( -0.922 -2.950 0.000) 3.091 2.084 ( -31.605 15.773 0.000) 35.322 2.129 ( -0.698 -0.045 0.000) 0.700 2.156 ( -14.628 6.695 0.000) 16.087 2.173 ( -2.310 0.435 0.000) 2.351 2.225 ( -0.008 -3.562 0.000) 3.562 2.247 ( 11.561 0.462 0.000) 11.571 2.271 ( 6.333 2.985 0.000) 7.001 2.318 ( 3.249 -4.770 0.000) 5.771 2.374 ( -1.662 1.390 0.000) 2.167 2.401 ( 9.633 -1.444 0.000) 9.740 2.406 ( -2.746 -5.608 0.000) 6.244 2.461 ( -0.361 3.618 0.000) 3.636 2.482 ( 7.391 -2.213 0.000) 7.715 2.500 ( 3.930 -0.497 0.000) 3.962 2.549 ( 0.234 -0.708 0.000) 0.746 2.557 ( 0.193 0.825 0.000) 0.847 2.650 ( 9.862 3.352 0.000) 10.416 2.665 ( 6.597 5.238 0.000) 8.424 2.711 ( -0.318 -3.461 0.000) 3.476 2.778 ( 3.705 -0.776 0.000) 3.786 2.869 ( 2.237 -3.064 0.000) 3.793 2.909 ( -3.516 -13.751 0.000) 14.193 2.922 ( -0.693 -2.751 0.000) 2.837 2.980 ( -11.079 -8.603 0.000) 14.027 3.013 ( -5.676 4.287 0.000) 7.113 3.057 ( -11.833 4.907 0.000) 12.810 3.061 ( -4.830 -6.947 0.000) 8.461 3.119 ( 4.010 -1.817 0.000) 4.402 3.142 ( 1.694 12.651 0.000) 12.764 3.246 ( 2.101 6.974 0.000) 7.284 3.275 ( -8.107 4.888 0.000) 9.467 3.375 ( 11.242 -4.402 0.000) 12.073 3.491 ( -3.821 7.684 0.000) 8.582 3.497 ( -4.218 3.425 0.000) 5.433 3.572 ( -3.497 1.964 0.000) 4.011 3.647 ( -5.015 5.070 0.000) 7.131 3.701 ( 5.480 1.212 0.000) 5.612 3.731 ( 7.741 -1.421 0.000) 7.871 3.773 ( -9.106 1.428 0.000) 9.217 3.780 ( -1.981 0.435 0.000) 2.028 3.904 ( 9.890 -0.066 0.000) 9.890 3.988 ( 3.585 2.286 0.000) 4.252 3.990 ( 4.391 5.943 0.000) 7.389 4.066 ( 0.771 6.605 0.000) 6.650 4.102 ( -2.487 -3.178 0.000) 4.035 4.106 ( 6.807 0.695 0.000) 6.842 4.192 ( -3.915 -6.764 0.000) 7.815 4.211 ( 1.194 1.463 0.000) 1.888 4.237 ( 3.439 -2.667 0.000) 4.352 4.312 ( 5.870 0.623 0.000) 5.903 4.321 ( -1.593 -4.480 0.000) 4.755 4.378 ( 1.546 -0.543 0.000) 1.638 4.381 ( 0.929 0.394 0.000) 1.009 4.386 ( 1.197 2.486 0.000) 2.759 4.428 ( -0.400 0.477 0.000) 0.622 4.477 ( -3.257 -7.294 0.000) 7.988 4.529 ( -2.919 -5.963 0.000) 6.639 4.570 ( -5.369 -0.442 0.000) 5.387 4.625 ( -3.427 -4.244 0.000) 5.455 4.922 ( 5.737 -7.622 0.000) 9.540 4.940 ( 5.989 -7.844 0.000) 9.869 5.044 ( -3.337 3.012 0.000) 4.496 5.056 ( -0.987 1.969 0.000) 2.203 5.337 ( -0.739 7.709 0.000) 7.745 5.358 ( -1.438 6.856 0.000) 7.005 5.539 ( 0.118 -1.222 0.000) 1.227 5.615 ( 1.373 -2.469 0.000) 2.826 5.620 ( -0.807 -0.243 0.000) 0.843 5.660 ( 0.159 -0.567 0.000) 0.589 5.835 ( 1.537 -0.480 0.000) 1.610 5.901 ( -2.306 -1.705 0.000) 2.868 5.932 ( -1.986 0.434 0.000) 2.033 5.962 ( 0.480 1.177 0.000) 1.271 6.033 ( 3.246 -0.310 0.000) 3.261 6.136 ( 0.192 -0.679 0.000) 0.705 6.139 ( 0.077 -3.474 0.000) 3.475 6.184 ( 0.281 -2.227 0.000) 2.245 6.256 ( 2.950 0.492 0.000) 2.991 6.297 ( 1.387 -1.946 0.000) 2.390 6.352 ( 0.407 6.137 0.000) 6.151 6.398 ( 2.568 1.259 0.000) 2.860 6.428 ( -2.230 0.532 0.000) 2.292 6.448 ( -3.839 0.134 0.000) 3.841 6.466 ( 1.765 2.729 0.000) 3.250 6.490 ( -2.513 -0.429 0.000) 2.549 6.557 ( 1.907 -3.252 0.000) 3.770 6.570 ( -1.172 0.240 0.000) 1.197 6.632 ( 0.246 -3.115 0.000) 3.125 6.632 ( 4.511 -1.210 0.000) 4.671 6.654 ( 1.334 -0.295 0.000) 1.366 6.676 ( 1.071 0.384 0.000) 1.138 6.704 ( 3.855 -1.390 0.000) 4.098 6.762 ( -0.639 -2.860 0.000) 2.931 6.771 ( -1.053 2.075 0.000) 2.327 6.800 ( 0.993 -3.761 0.000) 3.889 6.835 ( 1.585 2.682 0.000) 3.116 6.836 ( -0.051 -3.096 0.000) 3.097 6.852 ( 1.763 1.584 0.000) 2.370 6.877 ( -0.120 1.212 0.000) 1.218 6.911 ( 1.289 -4.615 0.000) 4.791 6.941 ( 2.925 0.267 0.000) 2.937 6.976 ( 0.674 -2.547 0.000) 2.635 7.003 ( 0.043 -1.049 0.000) 1.050 7.030 ( 1.664 0.742 0.000) 1.822 7.048 ( -3.144 -6.035 0.000) 6.805 7.109 ( -1.219 -3.759 0.000) 3.952 7.129 ( -0.074 0.703 0.000) 0.707 7.163 ( 0.767 -2.093 0.000) 2.229 7.164 ( -1.189 -1.484 0.000) 1.902 7.183 ( -1.239 2.264 0.000) 2.581 7.201 ( 0.177 1.098 0.000) 1.112 7.235 ( -0.819 3.182 0.000) 3.285 7.322 ( -1.051 5.865 0.000) 5.958 7.341 ( 2.659 0.659 0.000) 2.739 7.356 ( -2.459 2.605 0.000) 3.583 7.371 ( 3.039 2.998 0.000) 4.269 7.408 ( -8.809 0.448 0.000) 8.821 7.454 ( 0.203 -3.263 0.000) 3.270 7.482 ( -3.472 -0.931 0.000) 3.594 7.578 ( 0.783 12.574 0.000) 12.598 7.596 ( -6.201 1.865 0.000) 6.475 7.673 ( 1.789 5.109 0.000) 5.413 7.685 ( 1.377 0.086 0.000) 1.379 7.748 ( -3.940 2.040 0.000) 4.437 7.774 ( -0.517 3.646 0.000) 3.683 7.858 ( 1.538 1.268 0.000) 1.993 7.874 ( -6.024 -0.965 0.000) 6.100 7.918 ( 2.561 0.986 0.000) 2.744 7.936 ( 0.576 -4.963 0.000) 4.996 8.012 ( -1.310 -2.858 0.000) 3.144 8.019 ( -0.363 -2.184 0.000) 2.214 8.028 ( -1.681 -3.766 0.000) 4.124 8.102 ( 1.873 -0.632 0.000) 1.976 8.162 ( 2.491 -1.163 0.000) 2.749 8.176 ( 2.170 -2.683 0.000) 3.451 8.188 ( -0.116 -3.209 0.000) 3.212 8.239 ( 3.919 -3.599 0.000) 5.322 8.267 ( 0.340 -1.066 0.000) 1.119 8.289 ( 0.426 1.605 0.000) 1.661 8.302 ( -1.192 -2.112 0.000) 2.425 8.338 ( 4.017 -1.448 0.000) 4.270 8.384 ( -0.942 1.910 0.000) 2.130 8.391 ( -0.775 0.016 0.000) 0.775 8.436 ( 3.113 -0.130 0.000) 3.116 8.446 ( 0.728 -0.517 0.000) 0.893 8.470 ( 1.192 4.120 0.000) 4.289 8.483 ( -0.875 0.659 0.000) 1.095 8.490 ( -0.053 1.082 0.000) 1.084 8.509 ( 0.723 -1.339 0.000) 1.522 8.624 ( -0.071 -0.726 0.000) 0.729 8.661 ( 1.757 -0.071 0.000) 1.759 8.938 ( -5.960 1.843 0.000) 6.238 8.986 ( -4.574 1.599 0.000) 4.846 9.178 ( 5.558 -0.894 0.000) 5.630 9.216 ( 5.405 -0.657 0.000) 5.444 9.384 ( -1.744 -0.808 0.000) 1.922 9.389 ( -1.397 -1.853 0.000) 2.320 9.425 ( 0.710 -0.143 0.000) 0.724 9.444 ( 0.814 0.229 0.000) 0.845 10.475 ( -0.301 0.041 0.000) 0.304 10.477 ( -0.395 0.108 0.000) 0.410 10.503 ( -0.497 0.525 0.000) 0.723 10.515 ( 0.482 0.144 0.000) 0.503 10.549 ( -0.265 -0.380 0.000) 0.463 10.552 ( -0.200 -0.462 0.000) 0.503 10.593 ( -0.122 -0.083 0.000) 0.148 10.603 ( -0.171 -0.199 0.000) 0.262 ======================= Grid point 16 (9/22) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 13.804 16.601 0.000) 21.590 1.355 ( 23.588 2.974 0.000) 23.775 1.601 ( -2.421 0.193 0.000) 2.428 1.752 ( -0.164 -5.349 0.000) 5.351 1.839 ( 5.300 0.048 0.000) 5.300 1.878 ( 0.721 1.321 0.000) 1.505 1.889 ( 0.505 3.616 0.000) 3.651 2.047 ( -5.834 4.821 0.000) 7.568 2.107 ( -6.330 1.426 0.000) 6.489 2.164 ( -2.556 2.038 0.000) 3.269 2.172 ( 4.694 0.891 0.000) 4.778 2.276 ( -4.753 -11.393 0.000) 12.345 2.278 ( -0.658 2.118 0.000) 2.218 2.302 ( 6.661 -1.930 0.000) 6.935 2.328 ( -5.041 3.537 0.000) 6.158 2.357 ( -3.143 -7.854 0.000) 8.460 2.416 ( 3.781 2.827 0.000) 4.721 2.455 ( 4.029 7.649 0.000) 8.646 2.456 ( -1.174 -6.990 0.000) 7.088 2.493 ( 11.098 19.168 0.000) 22.149 2.522 ( 1.216 -2.003 0.000) 2.343 2.565 ( -1.889 -5.858 0.000) 6.156 2.572 ( -2.454 0.588 0.000) 2.524 2.603 ( -6.457 1.617 0.000) 6.656 2.607 ( 0.845 1.761 0.000) 1.953 2.669 ( -5.689 1.765 0.000) 5.957 2.702 ( -5.351 4.271 0.000) 6.846 2.717 ( -5.659 0.513 0.000) 5.682 2.733 ( -1.198 -9.463 0.000) 9.539 2.746 ( -6.317 2.781 0.000) 6.902 2.897 ( -5.143 -5.062 0.000) 7.217 2.963 ( 1.634 -11.633 0.000) 11.747 3.088 ( -7.040 -11.839 0.000) 13.774 3.214 ( 4.501 2.648 0.000) 5.223 3.233 ( 9.373 17.145 0.000) 19.540 3.261 ( 12.587 0.168 0.000) 12.588 3.379 ( 8.723 10.956 0.000) 14.005 3.380 ( 3.985 -1.562 0.000) 4.280 3.547 ( 0.388 5.338 0.000) 5.353 3.615 ( 17.692 -2.068 0.000) 17.813 3.628 ( 3.561 3.139 0.000) 4.747 3.635 ( 6.693 -0.083 0.000) 6.693 3.710 ( 0.618 3.759 0.000) 3.810 3.752 ( -1.933 3.709 0.000) 4.183 3.761 ( 0.288 3.733 0.000) 3.745 3.789 ( 1.333 2.775 0.000) 3.078 3.830 ( 7.926 -6.812 0.000) 10.452 3.855 ( -6.595 8.190 0.000) 10.516 3.868 ( -1.367 -6.214 0.000) 6.363 4.020 ( -2.535 -0.367 0.000) 2.562 4.067 ( 1.255 -1.199 0.000) 1.736 4.077 ( -10.736 3.833 0.000) 11.400 4.112 ( -4.956 3.813 0.000) 6.254 4.124 ( 0.477 -1.821 0.000) 1.883 4.170 ( -3.749 -2.224 0.000) 4.359 4.213 ( -1.160 1.887 0.000) 2.215 4.250 ( -4.537 -1.151 0.000) 4.681 4.286 ( -0.864 -7.264 0.000) 7.315 4.332 ( -0.404 -3.457 0.000) 3.481 4.362 ( -4.409 2.532 0.000) 5.084 4.389 ( -0.072 -7.905 0.000) 7.905 4.414 ( 1.138 -3.409 0.000) 3.594 4.432 ( 1.100 0.810 0.000) 1.366 4.489 ( 0.929 0.534 0.000) 1.072 4.563 ( -0.357 1.376 0.000) 1.422 4.569 ( -0.735 3.000 0.000) 3.089 4.801 ( -4.466 -8.508 0.000) 9.609 4.809 ( -5.936 -6.119 0.000) 8.525 5.070 ( -0.210 -2.151 0.000) 2.161 5.071 ( -0.576 0.619 0.000) 0.845 5.453 ( 3.437 3.768 0.000) 5.100 5.464 ( 3.817 6.689 0.000) 7.702 5.521 ( -0.177 -2.626 0.000) 2.632 5.572 ( -0.683 -1.333 0.000) 1.498 5.636 ( 1.365 -0.767 0.000) 1.566 5.640 ( -1.447 0.911 0.000) 1.710 5.843 ( 1.255 -2.093 0.000) 2.440 5.851 ( -2.273 1.302 0.000) 2.619 5.950 ( 1.204 2.506 0.000) 2.781 5.997 ( 1.590 -2.023 0.000) 2.573 6.038 ( 0.220 -1.457 0.000) 1.474 6.061 ( -3.820 -0.340 0.000) 3.835 6.155 ( -0.563 2.615 0.000) 2.675 6.185 ( 4.217 -0.793 0.000) 4.291 6.244 ( -2.128 2.003 0.000) 2.922 6.305 ( 4.057 -2.985 0.000) 5.037 6.393 ( -3.945 1.739 0.000) 4.311 6.412 ( 0.115 -1.028 0.000) 1.034 6.435 ( 1.810 -1.753 0.000) 2.520 6.468 ( -0.564 0.541 0.000) 0.781 6.481 ( -1.777 -0.680 0.000) 1.902 6.503 ( -0.268 -1.934 0.000) 1.953 6.524 ( 4.389 -1.586 0.000) 4.666 6.554 ( -2.072 -0.035 0.000) 2.072 6.567 ( -3.002 -0.919 0.000) 3.140 6.618 ( -1.750 -4.653 0.000) 4.971 6.625 ( -3.286 2.145 0.000) 3.924 6.637 ( -0.681 -2.504 0.000) 2.595 6.693 ( 0.508 -1.016 0.000) 1.136 6.712 ( -1.956 -2.805 0.000) 3.419 6.752 ( -4.143 -0.171 0.000) 4.147 6.781 ( -4.327 1.843 0.000) 4.703 6.787 ( -0.470 0.191 0.000) 0.507 6.813 ( 0.542 -3.798 0.000) 3.836 6.831 ( -0.167 0.346 0.000) 0.385 6.879 ( -0.621 -1.235 0.000) 1.382 6.919 ( -4.850 2.814 0.000) 5.607 6.928 ( 1.984 -4.164 0.000) 4.612 6.936 ( 0.108 -0.778 0.000) 0.786 6.964 ( -0.138 0.080 0.000) 0.160 6.991 ( 0.085 2.394 0.000) 2.396 7.061 ( 1.568 -0.422 0.000) 1.624 7.065 ( 2.075 -1.129 0.000) 2.363 7.092 ( -2.586 -2.019 0.000) 3.281 7.169 ( 0.906 0.576 0.000) 1.074 7.194 ( 0.883 0.400 0.000) 0.969 7.228 ( 1.582 -0.787 0.000) 1.767 7.257 ( 0.165 1.398 0.000) 1.408 7.300 ( 2.665 3.695 0.000) 4.556 7.325 ( 0.161 -2.712 0.000) 2.717 7.381 ( -1.108 2.477 0.000) 2.714 7.399 ( -1.221 4.540 0.000) 4.701 7.402 ( 2.629 1.871 0.000) 3.227 7.414 ( 0.477 1.930 0.000) 1.988 7.451 ( 7.035 2.393 0.000) 7.431 7.498 ( 3.446 3.530 0.000) 4.933 7.635 ( -2.532 -1.380 0.000) 2.884 7.648 ( 3.290 3.009 0.000) 4.458 7.709 ( -4.640 -0.095 0.000) 4.641 7.776 ( -0.824 -2.237 0.000) 2.384 7.822 ( 3.347 -4.067 0.000) 5.267 7.835 ( 0.867 3.965 0.000) 4.059 7.855 ( 4.182 0.613 0.000) 4.227 7.859 ( 0.938 -2.382 0.000) 2.560 7.910 ( 3.909 -2.309 0.000) 4.540 7.921 ( -3.336 -0.805 0.000) 3.432 7.956 ( -2.617 -0.349 0.000) 2.640 7.994 ( 0.897 2.797 0.000) 2.937 8.001 ( 2.473 -0.558 0.000) 2.535 8.053 ( -3.738 0.366 0.000) 3.756 8.122 ( -1.669 -1.284 0.000) 2.106 8.130 ( -2.252 -0.322 0.000) 2.275 8.144 ( -1.747 0.512 0.000) 1.821 8.179 ( -1.906 -4.102 0.000) 4.523 8.253 ( -0.735 -0.557 0.000) 0.922 8.269 ( -0.732 -0.128 0.000) 0.743 8.275 ( -1.275 0.886 0.000) 1.553 8.308 ( -1.534 -3.827 0.000) 4.124 8.350 ( -2.829 0.182 0.000) 2.835 8.363 ( -2.408 -2.673 0.000) 3.597 8.448 ( -1.067 1.910 0.000) 2.188 8.455 ( 0.535 -2.030 0.000) 2.099 8.486 ( 1.143 2.332 0.000) 2.598 8.523 ( 1.954 1.235 0.000) 2.312 8.530 ( 1.629 0.980 0.000) 1.901 8.531 ( 2.203 2.047 0.000) 3.007 8.621 ( 0.565 -0.556 0.000) 0.793 8.645 ( -1.362 -0.991 0.000) 1.684 8.990 ( 3.466 3.750 0.000) 5.107 9.034 ( 3.273 2.968 0.000) 4.418 9.147 ( -2.491 -2.846 0.000) 3.782 9.184 ( -2.739 -2.358 0.000) 3.615 9.356 ( -0.972 -0.284 0.000) 1.013 9.366 ( -0.716 -0.211 0.000) 0.747 9.426 ( 0.159 -0.491 0.000) 0.517 9.442 ( -0.505 -0.570 0.000) 0.762 10.480 ( 0.327 -0.113 0.000) 0.346 10.481 ( 0.163 0.040 0.000) 0.168 10.511 ( 0.393 1.149 0.000) 1.214 10.518 ( 0.290 0.543 0.000) 0.615 10.544 ( -0.279 -0.160 0.000) 0.322 10.545 ( 0.006 -0.419 0.000) 0.419 10.590 ( -0.214 -0.463 0.000) 0.510 10.595 ( -0.625 -0.463 0.000) 0.778 ======================= Grid point 17 (10/22) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -1.928 12.276 0.000) 12.427 1.561 ( 8.477 11.454 0.000) 14.250 1.565 ( -12.388 7.002 0.000) 14.230 1.652 ( -6.942 2.451 0.000) 7.362 1.871 ( 16.373 -0.277 0.000) 16.375 1.890 ( -3.387 1.895 0.000) 3.881 1.978 ( -6.584 3.962 0.000) 7.684 2.052 ( 4.676 -0.401 0.000) 4.693 2.084 ( 2.474 0.405 0.000) 2.507 2.167 ( -6.190 -10.394 0.000) 12.098 2.174 ( 1.612 2.785 0.000) 3.218 2.235 ( 3.344 -1.346 0.000) 3.605 2.240 ( -2.096 -1.905 0.000) 2.832 2.261 ( 1.987 1.736 0.000) 2.638 2.330 ( -5.412 0.371 0.000) 5.425 2.353 ( -4.033 -1.301 0.000) 4.237 2.379 ( 2.708 -4.618 0.000) 5.353 2.407 ( 2.297 -4.814 0.000) 5.334 2.455 ( 1.893 -0.852 0.000) 2.076 2.463 ( 0.574 0.490 0.000) 0.754 2.540 ( -2.700 0.928 0.000) 2.855 2.556 ( 0.993 0.327 0.000) 1.046 2.566 ( -0.688 -2.202 0.000) 2.307 2.606 ( -0.747 -1.087 0.000) 1.319 2.631 ( 0.217 -1.869 0.000) 1.882 2.662 ( 4.082 0.074 0.000) 4.083 2.700 ( 2.901 -5.188 0.000) 5.944 2.722 ( 3.296 -4.095 0.000) 5.256 2.772 ( -3.558 -8.509 0.000) 9.223 2.774 ( 8.696 -7.549 0.000) 11.515 2.914 ( -6.174 -10.802 0.000) 12.442 2.942 ( -2.579 -10.224 0.000) 10.544 2.988 ( 17.120 18.231 0.000) 25.010 3.158 ( -28.519 15.382 0.000) 32.403 3.303 ( -3.378 7.247 0.000) 7.996 3.320 ( 4.597 6.296 0.000) 7.796 3.419 ( 5.134 18.608 0.000) 19.303 3.507 ( 2.064 9.763 0.000) 9.978 3.604 ( 14.159 0.714 0.000) 14.177 3.661 ( -5.965 2.563 0.000) 6.492 3.683 ( 2.738 0.015 0.000) 2.738 3.701 ( -11.573 4.549 0.000) 12.435 3.743 ( -0.467 1.991 0.000) 2.045 3.764 ( -2.594 3.243 0.000) 4.152 3.782 ( -0.152 3.503 0.000) 3.506 3.803 ( -5.194 -3.213 0.000) 6.107 3.830 ( -4.723 5.135 0.000) 6.976 3.854 ( -5.195 4.854 0.000) 7.110 3.867 ( 6.420 3.412 0.000) 7.270 3.986 ( 7.972 0.847 0.000) 8.017 4.003 ( 7.676 -3.951 0.000) 8.634 4.034 ( -3.673 -3.065 0.000) 4.784 4.109 ( 1.220 -3.234 0.000) 3.456 4.119 ( 3.448 -1.864 0.000) 3.920 4.144 ( -0.392 0.574 0.000) 0.695 4.214 ( 6.774 -4.867 0.000) 8.341 4.218 ( 0.897 -2.826 0.000) 2.965 4.236 ( -4.315 -8.871 0.000) 9.864 4.310 ( -2.242 -0.997 0.000) 2.454 4.318 ( -0.812 4.550 0.000) 4.622 4.351 ( -3.661 -10.040 0.000) 10.686 4.430 ( -0.678 -6.981 0.000) 7.014 4.464 ( -1.196 3.587 0.000) 3.781 4.484 ( 0.558 1.525 0.000) 1.624 4.563 ( 2.183 1.002 0.000) 2.403 4.647 ( 5.835 -1.151 0.000) 5.947 4.692 ( -5.822 -5.622 0.000) 8.093 4.754 ( -0.586 -6.503 0.000) 6.529 5.048 ( -0.554 -1.650 0.000) 1.741 5.069 ( 0.285 -3.064 0.000) 3.078 5.481 ( 0.975 2.412 0.000) 2.602 5.487 ( -0.381 3.819 0.000) 3.838 5.547 ( 1.698 0.541 0.000) 1.782 5.564 ( -2.647 2.241 0.000) 3.468 5.620 ( 0.314 0.320 0.000) 0.448 5.652 ( 0.082 -1.217 0.000) 1.220 5.827 ( -0.233 1.165 0.000) 1.188 5.868 ( 0.466 -2.521 0.000) 2.564 5.962 ( 0.450 1.645 0.000) 1.705 5.995 ( -1.746 0.293 0.000) 1.770 6.023 ( 0.182 0.840 0.000) 0.860 6.048 ( 0.850 -3.217 0.000) 3.327 6.163 ( 1.118 4.409 0.000) 4.548 6.235 ( -2.856 1.381 0.000) 3.172 6.244 ( 2.209 3.603 0.000) 4.226 6.277 ( -1.943 -0.817 0.000) 2.107 6.396 ( 0.022 -0.309 0.000) 0.310 6.406 ( -0.591 -0.225 0.000) 0.632 6.436 ( 2.459 0.398 0.000) 2.491 6.458 ( -1.839 -3.832 0.000) 4.250 6.468 ( 1.179 -3.023 0.000) 3.244 6.479 ( -0.631 0.324 0.000) 0.710 6.507 ( -0.756 -0.349 0.000) 0.832 6.546 ( 1.158 -0.090 0.000) 1.161 6.563 ( -2.074 -3.807 0.000) 4.335 6.601 ( -0.733 -3.757 0.000) 3.828 6.611 ( 0.621 0.852 0.000) 1.055 6.647 ( 1.525 -1.154 0.000) 1.912 6.681 ( -0.335 -0.800 0.000) 0.868 6.683 ( -1.403 -1.475 0.000) 2.036 6.713 ( 2.963 -1.865 0.000) 3.501 6.770 ( -1.248 -3.977 0.000) 4.168 6.784 ( 2.701 1.641 0.000) 3.160 6.829 ( 0.859 -1.947 0.000) 2.129 6.839 ( -3.173 -4.216 0.000) 5.276 6.842 ( 0.165 -2.187 0.000) 2.193 6.875 ( 0.126 1.932 0.000) 1.936 6.927 ( 2.076 2.025 0.000) 2.900 6.964 ( -0.740 -4.285 0.000) 4.349 6.969 ( -0.652 1.989 0.000) 2.094 7.014 ( 2.213 1.689 0.000) 2.784 7.035 ( -2.472 0.010 0.000) 2.472 7.083 ( -1.135 -1.716 0.000) 2.057 7.083 ( 0.314 -1.910 0.000) 1.936 7.186 ( -0.981 0.773 0.000) 1.249 7.188 ( 0.815 0.572 0.000) 0.996 7.220 ( -0.882 0.917 0.000) 1.272 7.246 ( 1.220 -0.683 0.000) 1.398 7.312 ( -0.630 5.481 0.000) 5.517 7.345 ( -1.188 3.504 0.000) 3.700 7.383 ( 2.101 2.863 0.000) 3.551 7.396 ( 0.429 2.020 0.000) 2.065 7.435 ( 0.528 3.538 0.000) 3.577 7.443 ( 0.369 1.709 0.000) 1.749 7.558 ( -5.697 -1.150 0.000) 5.812 7.575 ( 4.120 -0.735 0.000) 4.185 7.580 ( -5.884 0.537 0.000) 5.909 7.599 ( 8.274 0.999 0.000) 8.334 7.718 ( 3.895 -1.880 0.000) 4.325 7.725 ( -4.477 -1.280 0.000) 4.656 7.812 ( -2.325 0.864 0.000) 2.480 7.826 ( -0.009 1.649 0.000) 1.649 7.871 ( -0.361 2.300 0.000) 2.328 7.880 ( 0.213 -0.343 0.000) 0.404 7.893 ( 0.435 -2.203 0.000) 2.245 7.907 ( -1.142 -2.985 0.000) 3.196 7.979 ( -2.965 0.483 0.000) 3.004 7.998 ( 0.256 2.034 0.000) 2.050 8.043 ( 0.138 -0.480 0.000) 0.499 8.048 ( 2.456 -1.548 0.000) 2.904 8.099 ( 0.244 -0.656 0.000) 0.700 8.118 ( 0.432 -0.985 0.000) 1.076 8.131 ( 0.764 0.637 0.000) 0.995 8.181 ( -0.291 -1.730 0.000) 1.755 8.216 ( 0.869 -1.335 0.000) 1.593 8.258 ( -1.090 -1.914 0.000) 2.202 8.289 ( 0.230 -0.371 0.000) 0.436 8.295 ( -0.060 -1.230 0.000) 1.231 8.314 ( 0.438 -1.484 0.000) 1.548 8.344 ( 0.799 -2.177 0.000) 2.319 8.421 ( -0.105 -0.075 0.000) 0.129 8.459 ( 0.019 -2.606 0.000) 2.606 8.516 ( 1.146 3.440 0.000) 3.626 8.532 ( -1.339 2.221 0.000) 2.594 8.546 ( 0.341 2.078 0.000) 2.106 8.552 ( -0.157 2.353 0.000) 2.358 8.622 ( -0.739 -0.001 0.000) 0.739 8.633 ( 0.429 -0.393 0.000) 0.581 9.060 ( 2.941 0.717 0.000) 3.027 9.064 ( -2.986 0.475 0.000) 3.024 9.121 ( -2.820 1.115 0.000) 3.032 9.124 ( 2.841 0.757 0.000) 2.941 9.356 ( 0.658 -1.923 0.000) 2.032 9.358 ( -0.257 -2.047 0.000) 2.063 9.429 ( -0.685 0.017 0.000) 0.686 9.431 ( 0.448 -0.222 0.000) 0.500 10.481 ( -0.118 0.050 0.000) 0.128 10.482 ( -0.052 -0.112 0.000) 0.124 10.519 ( 0.335 1.110 0.000) 1.159 10.524 ( 0.057 1.241 0.000) 1.242 10.541 ( -0.095 -0.530 0.000) 0.539 10.546 ( -0.077 -0.412 0.000) 0.419 10.585 ( -0.165 -0.868 0.000) 0.883 10.588 ( 0.129 -1.081 0.000) 1.089 ======================= Grid point 27 (11/22) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 -0.000 0.000) 0.000 1.618 ( 0.000 -0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.821 ( -0.000 0.000 0.000) 0.000 1.821 ( -0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 -0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.348 ( -0.000 -0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.499 ( -0.000 -0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.445 ( -0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.465 ( -0.000 -0.000 0.000) 0.000 3.465 ( -0.000 -0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.964 ( -0.000 -0.000 0.000) 0.000 3.964 ( -0.000 -0.000 0.000) 0.000 4.014 ( 0.000 -0.000 0.000) 0.000 4.014 ( 0.000 -0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 -0.000 0.000) 0.000 4.052 ( 0.000 -0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.535 ( -0.000 0.000 0.000) 0.000 4.535 ( -0.000 0.000 0.000) 0.000 4.557 ( 0.000 -0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 -0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 -0.000 0.000) 0.000 6.433 ( -0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.530 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.810 ( -0.000 -0.000 0.000) 0.000 6.810 ( -0.000 0.000 0.000) 0.000 6.812 ( 0.000 -0.000 0.000) 0.000 6.812 ( 0.000 -0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.379 ( 0.000 0.000 0.000) 0.000 7.379 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.682 ( -0.000 0.000 0.000) 0.000 7.682 ( -0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.034 ( -0.000 -0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.105 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 -0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.567 ( 0.000 0.000 0.000) 0.000 8.567 ( 0.000 0.000 0.000) 0.000 8.630 ( 0.000 0.000 0.000) 0.000 8.630 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.133 ( 0.000 0.000 0.000) 0.000 9.133 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.482 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 10.541 ( 0.000 0.000 0.000) 0.000 10.541 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (12/22) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 0.000 26.325) 26.325 0.566 ( -0.000 0.000 26.325) 26.325 1.094 ( 0.000 -0.000 -23.593) 23.593 1.094 ( 0.000 0.000 -23.593) 23.593 1.104 ( 0.000 0.000 51.282) 51.282 1.879 ( 0.000 0.000 12.111) 12.111 1.879 ( -0.000 0.000 12.111) 12.111 2.075 ( 0.000 -0.000 -6.898) 6.898 2.075 ( 0.000 0.000 -6.898) 6.898 2.125 ( 0.000 0.000 -44.587) 44.587 2.300 ( 0.000 -0.000 2.248) 2.248 2.300 ( 0.000 -0.000 2.248) 2.248 2.378 ( -0.000 0.000 4.418) 4.418 2.396 ( 0.000 -0.000 0.798) 0.798 2.396 ( -0.000 0.000 0.798) 0.798 2.442 ( -0.000 0.000 -0.246) 0.246 2.496 ( 0.000 0.000 -3.028) 3.028 2.527 ( 0.000 0.000 -6.242) 6.242 2.553 ( -0.000 0.000 -1.118) 1.118 2.553 ( 0.000 0.000 -1.118) 1.118 2.653 ( 0.000 0.000 0.172) 0.172 2.653 ( 0.000 0.000 0.172) 0.172 2.676 ( 0.000 0.000 1.440) 1.440 2.686 ( 0.000 0.000 2.834) 2.834 2.738 ( 0.000 0.000 -1.785) 1.785 2.759 ( 0.000 0.000 -2.264) 2.264 2.819 ( 0.000 0.000 3.827) 3.827 2.880 ( 0.000 0.000 -1.279) 1.279 2.891 ( -0.000 0.000 -0.418) 0.418 2.891 ( 0.000 0.000 -0.418) 0.418 2.912 ( 0.000 0.000 0.669) 0.669 2.913 ( 0.000 -0.000 0.471) 0.471 2.933 ( 0.000 0.000 0.336) 0.336 2.933 ( 0.000 0.000 0.336) 0.336 3.009 ( -0.000 0.000 1.444) 1.444 3.035 ( 0.000 0.000 -0.881) 0.881 3.102 ( 0.000 -0.000 4.385) 4.385 3.118 ( 0.000 0.000 0.810) 0.810 3.118 ( 0.000 0.000 0.810) 0.810 3.199 ( 0.000 0.000 -2.241) 2.241 3.199 ( 0.000 0.000 -2.241) 2.241 3.211 ( 0.000 -0.000 -5.060) 5.060 3.693 ( -0.000 0.000 18.793) 18.793 3.920 ( 0.000 -0.000 -4.885) 4.885 4.022 ( 0.000 0.000 0.955) 0.955 4.022 ( 0.000 0.000 0.955) 0.955 4.052 ( 0.000 0.000 0.029) 0.029 4.071 ( 0.000 -0.000 -1.464) 1.464 4.111 ( -0.000 0.000 0.171) 0.171 4.111 ( 0.000 0.000 0.171) 0.171 4.117 ( 0.000 -0.000 8.842) 8.842 4.208 ( 0.000 0.000 -1.434) 1.434 4.208 ( 0.000 0.000 -1.434) 1.434 4.253 ( 0.000 0.000 -0.493) 0.493 4.264 ( 0.000 0.000 1.632) 1.632 4.286 ( 0.000 0.000 -2.786) 2.786 4.287 ( 0.000 -0.000 3.783) 3.783 4.287 ( 0.000 0.000 3.783) 3.783 4.319 ( 0.000 0.000 0.797) 0.797 4.382 ( 0.000 0.000 -1.357) 1.357 4.382 ( 0.000 0.000 -1.526) 1.526 4.382 ( -0.000 0.000 2.823) 2.823 4.412 ( 0.000 0.000 -1.094) 1.094 4.412 ( 0.000 0.000 -1.094) 1.094 4.458 ( 0.000 0.000 -2.197) 2.197 4.461 ( 0.000 0.000 -8.788) 8.788 4.861 ( 0.000 0.000 0.374) 0.374 4.869 ( 0.000 0.000 -0.289) 0.289 5.198 ( 0.000 -0.000 -0.941) 0.941 5.198 ( -0.000 0.000 -0.941) 0.941 5.274 ( 0.000 0.000 1.222) 1.222 5.274 ( 0.000 0.000 1.222) 1.222 5.612 ( -0.000 0.000 1.830) 1.830 5.652 ( 0.000 -0.000 -1.642) 1.642 5.715 ( 0.000 0.000 0.438) 0.438 5.724 ( 0.000 0.000 -0.344) 0.344 5.854 ( 0.000 0.000 -1.096) 1.096 5.854 ( -0.000 0.000 -1.096) 1.096 5.929 ( -0.000 0.000 1.168) 1.168 5.929 ( 0.000 0.000 1.168) 1.168 6.093 ( -0.000 0.000 -1.363) 1.363 6.093 ( 0.000 -0.000 -1.363) 1.363 6.223 ( 0.000 -0.000 -0.432) 0.432 6.223 ( 0.000 0.000 -0.432) 0.432 6.297 ( 0.000 0.000 1.366) 1.366 6.327 ( 0.000 0.000 -1.304) 1.304 6.346 ( 0.000 0.000 -0.255) 0.255 6.346 ( 0.000 -0.000 -0.255) 0.255 6.396 ( -0.000 -0.000 1.009) 1.009 6.396 ( 0.000 0.000 1.009) 1.009 6.449 ( -0.000 0.000 2.420) 2.420 6.521 ( -0.000 0.000 -4.299) 4.299 6.549 ( 0.000 0.000 1.024) 1.024 6.549 ( 0.000 0.000 1.024) 1.024 6.598 ( 0.000 0.000 0.410) 0.410 6.620 ( -0.000 -0.000 -1.549) 1.549 6.734 ( 0.000 0.000 5.437) 5.437 6.755 ( 0.000 0.000 -1.846) 1.846 6.755 ( 0.000 0.000 -1.846) 1.846 6.823 ( 0.000 -0.000 0.413) 0.413 6.827 ( -0.000 0.000 0.200) 0.200 6.828 ( 0.000 0.000 -1.508) 1.508 6.909 ( -0.000 0.000 1.567) 1.567 6.909 ( 0.000 -0.000 1.567) 1.567 6.925 ( 0.000 0.000 1.440) 1.440 6.945 ( -0.000 0.000 -2.124) 2.124 6.981 ( 0.000 0.000 -1.341) 1.341 6.981 ( 0.000 0.000 -1.341) 1.341 7.038 ( -0.000 0.000 4.077) 4.077 7.058 ( 0.000 0.000 0.957) 0.957 7.062 ( 0.000 0.000 0.764) 0.764 7.062 ( 0.000 0.000 0.764) 0.764 7.111 ( 0.000 0.000 -1.594) 1.594 7.130 ( 0.000 0.000 -5.329) 5.329 7.145 ( 0.000 -0.000 1.867) 1.867 7.145 ( 0.000 0.000 1.867) 1.867 7.209 ( 0.000 -0.000 1.912) 1.912 7.209 ( 0.000 0.000 1.912) 1.912 7.214 ( 0.000 0.000 0.363) 0.363 7.241 ( 0.000 0.000 -2.059) 2.059 7.279 ( 0.000 0.000 -2.015) 2.015 7.279 ( 0.000 0.000 -2.015) 2.015 7.301 ( 0.000 0.000 0.051) 0.051 7.302 ( 0.000 0.000 0.222) 0.222 7.396 ( 0.000 0.000 -0.279) 0.279 7.396 ( 0.000 0.000 -0.279) 0.279 7.486 ( 0.000 0.000 -0.887) 0.887 7.486 ( 0.000 0.000 -0.887) 0.887 7.522 ( 0.000 0.000 2.867) 2.867 7.584 ( 0.000 0.000 -2.391) 2.391 7.627 ( 0.000 0.000 -0.013) 0.013 7.635 ( 0.000 0.000 -0.219) 0.219 7.725 ( -0.000 0.000 0.885) 0.885 7.730 ( 0.000 0.000 1.015) 1.015 7.944 ( 0.000 0.000 -1.399) 1.399 7.944 ( -0.000 0.000 -1.399) 1.399 8.052 ( -0.000 0.000 0.789) 0.789 8.052 ( 0.000 -0.000 0.789) 0.789 8.075 ( 0.000 0.000 1.024) 1.024 8.105 ( -0.000 0.000 -1.924) 1.924 8.269 ( -0.000 0.000 2.128) 2.128 8.271 ( -0.000 0.000 -0.246) 0.246 8.271 ( 0.000 -0.000 -0.246) 0.246 8.289 ( 0.000 0.000 0.046) 0.046 8.326 ( 0.000 -0.000 0.677) 0.677 8.326 ( 0.000 0.000 0.677) 0.677 8.351 ( -0.000 0.000 1.175) 1.175 8.388 ( -0.000 0.000 -2.296) 2.296 8.461 ( 0.000 0.000 0.030) 0.030 8.461 ( 0.000 0.000 0.030) 0.030 8.461 ( 0.000 0.000 1.360) 1.360 8.476 ( 0.000 0.000 -0.352) 0.352 8.477 ( -0.000 0.000 -0.050) 0.050 8.500 ( -0.000 0.000 -0.009) 0.009 8.500 ( 0.000 -0.000 -0.009) 0.009 8.504 ( -0.000 -0.000 -1.745) 1.745 8.692 ( 0.000 0.000 1.536) 1.536 8.732 ( 0.000 0.000 -1.744) 1.744 8.807 ( 0.000 0.000 2.704) 2.704 8.858 ( 0.000 0.000 -1.838) 1.838 9.335 ( -0.000 0.000 -0.208) 0.208 9.335 ( -0.000 0.000 -0.208) 0.208 9.348 ( 0.000 0.000 0.166) 0.166 9.348 ( 0.000 0.000 0.166) 0.166 9.420 ( 0.000 0.000 0.784) 0.784 9.438 ( -0.000 0.000 -0.761) 0.761 10.463 ( 0.000 0.000 -0.160) 0.160 10.463 ( 0.000 0.000 -0.160) 0.160 10.475 ( 0.000 0.000 0.166) 0.166 10.475 ( 0.000 0.000 0.166) 0.166 10.551 ( 0.000 0.000 0.209) 0.209 10.557 ( 0.000 0.000 -0.304) 0.304 10.584 ( 0.000 0.000 0.291) 0.291 10.590 ( 0.000 0.000 -0.200) 0.200 ======================= Grid point 50 (13/22) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 17.393 9.369 19.236) 27.574 0.777 ( 16.067 -4.356 21.825) 27.449 1.197 ( 10.093 7.315 -20.949) 24.378 1.248 ( 13.817 -5.722 -21.573) 26.250 1.394 ( 27.826 -2.569 36.727) 46.149 1.904 ( 1.988 5.085 10.195) 11.565 1.979 ( 7.715 -3.744 9.921) 13.113 2.076 ( -1.027 3.382 -5.998) 6.962 2.139 ( 1.137 -0.896 -7.133) 7.279 2.177 ( -4.423 3.413 -5.681) 7.968 2.229 ( -0.197 -0.633 -7.484) 7.513 2.264 ( 3.239 3.823 -14.433) 15.278 2.297 ( -1.381 -7.849 -2.644) 8.396 2.356 ( -0.090 -7.000 0.197) 7.003 2.399 ( -12.533 -5.163 1.300) 13.617 2.426 ( -8.976 3.496 -2.102) 9.860 2.450 ( 0.828 1.251 1.410) 2.058 2.489 ( -8.448 -7.645 -2.086) 11.583 2.514 ( -9.632 6.282 -1.756) 11.632 2.528 ( -1.936 4.182 -3.210) 5.616 2.556 ( -1.542 -1.485 -2.638) 3.397 2.591 ( 1.007 2.485 -0.078) 2.683 2.608 ( -0.245 -0.905 -0.261) 0.973 2.634 ( -6.892 6.983 0.252) 9.814 2.643 ( -1.056 -1.506 -0.264) 1.858 2.692 ( -6.805 -5.203 0.964) 8.620 2.695 ( -6.925 1.814 0.565) 7.181 2.802 ( -1.673 1.605 1.856) 2.970 2.835 ( 0.693 1.878 1.890) 2.753 2.869 ( -5.139 -13.392 -1.224) 14.396 2.872 ( -1.720 -6.184 0.132) 6.420 2.920 ( 1.234 -2.459 0.311) 2.769 2.998 ( 1.577 -2.314 4.921) 5.662 3.079 ( 9.095 6.568 0.297) 11.222 3.107 ( 8.637 9.482 0.684) 12.844 3.137 ( 11.738 -1.424 0.280) 11.827 3.193 ( 10.260 -5.971 -2.517) 12.135 3.204 ( 6.006 10.490 -1.570) 12.189 3.226 ( 3.930 8.610 -0.839) 9.501 3.276 ( 4.840 2.969 -5.138) 7.658 3.406 ( 14.836 -5.074 1.639) 15.765 3.430 ( 17.479 -5.490 -0.595) 18.330 3.641 ( -4.478 1.139 14.516) 15.234 3.830 ( -7.608 0.849 -3.890) 8.586 3.859 ( -12.427 3.632 3.394) 13.384 3.902 ( -9.904 -0.916 -1.100) 10.007 3.979 ( -8.972 3.021 1.513) 9.587 4.010 ( -4.991 -6.326 2.827) 8.539 4.053 ( -5.820 -4.983 1.458) 7.799 4.093 ( -7.895 3.859 0.678) 8.814 4.121 ( -3.367 2.733 -1.458) 4.575 4.143 ( -5.539 0.709 1.346) 5.745 4.176 ( -2.229 -0.915 -0.452) 2.452 4.188 ( -3.599 -3.456 -4.189) 6.515 4.242 ( 0.721 3.166 -0.424) 3.274 4.257 ( 0.479 -4.988 -0.362) 5.024 4.312 ( -0.572 -1.227 2.104) 2.502 4.317 ( 4.604 -2.012 4.242) 6.576 4.369 ( 4.600 3.061 2.534) 6.078 4.383 ( -0.845 -0.869 -1.216) 1.717 4.407 ( -0.120 -1.199 0.568) 1.332 4.434 ( 1.670 0.235 -0.414) 1.737 4.451 ( 3.498 -1.663 0.419) 3.896 4.485 ( 4.346 1.928 -2.747) 5.491 4.498 ( 4.821 2.572 -1.676) 5.716 4.521 ( 6.657 0.777 -6.134) 9.086 4.905 ( 4.098 -0.617 0.863) 4.234 4.920 ( 5.353 0.957 -0.349) 5.449 5.146 ( -4.692 2.153 -0.800) 5.224 5.203 ( -0.031 -4.628 -0.713) 4.682 5.217 ( -5.409 4.743 0.863) 7.245 5.264 ( -1.114 -2.428 0.932) 2.830 5.600 ( -1.608 0.909 2.471) 3.085 5.634 ( -1.381 -0.251 2.587) 2.944 5.644 ( -1.015 0.602 -1.146) 1.645 5.682 ( -1.907 -1.125 -0.840) 2.368 5.849 ( -0.440 0.709 -0.959) 1.271 5.870 ( 1.343 -0.598 -0.998) 1.777 5.931 ( 0.090 1.139 1.565) 1.938 5.962 ( 1.542 -1.372 1.900) 2.805 6.088 ( -0.198 0.684 -0.474) 0.855 6.131 ( 1.903 -0.599 -3.704) 4.207 6.191 ( -1.269 6.417 -0.940) 6.608 6.206 ( -0.804 -5.249 0.125) 5.312 6.303 ( -2.889 2.382 0.141) 3.747 6.330 ( -1.179 1.333 -0.527) 1.856 6.355 ( 0.342 -1.551 -0.170) 1.597 6.370 ( 0.459 -1.322 -1.355) 1.948 6.381 ( -1.070 1.112 -0.531) 1.632 6.393 ( -1.279 -2.234 -1.029) 2.772 6.452 ( 0.985 1.198 0.135) 1.557 6.469 ( 0.047 1.184 0.401) 1.251 6.528 ( -1.804 0.353 0.746) 1.983 6.585 ( 2.919 -1.261 -2.123) 3.823 6.621 ( 1.385 0.177 1.126) 1.794 6.652 ( 1.986 -0.691 -1.103) 2.374 6.701 ( -1.602 1.895 -0.134) 2.485 6.716 ( -2.741 -2.462 0.633) 3.738 6.759 ( -1.409 -1.813 0.819) 2.438 6.804 ( -1.701 -1.339 -1.459) 2.611 6.820 ( 1.560 3.482 2.156) 4.383 6.842 ( -0.662 1.141 0.462) 1.398 6.877 ( -1.515 -0.891 1.668) 2.423 6.897 ( -2.603 1.084 0.414) 2.850 6.908 ( -7.117 1.673 -0.114) 7.312 6.927 ( -3.350 -0.600 -2.501) 4.223 6.966 ( -0.930 0.204 -0.644) 1.149 6.983 ( -3.581 -0.726 -0.788) 3.738 7.020 ( -3.691 2.347 1.304) 4.564 7.040 ( -2.593 0.487 1.747) 3.164 7.049 ( 3.675 -1.365 0.887) 4.019 7.082 ( 0.826 0.275 -0.056) 0.873 7.093 ( 1.647 0.135 1.850) 2.481 7.111 ( -0.291 -1.445 -0.708) 1.635 7.150 ( 1.898 0.530 -0.593) 2.058 7.152 ( 1.700 1.801 -0.920) 2.642 7.162 ( 0.957 -0.707 -0.737) 1.399 7.211 ( 3.732 -1.981 0.582) 4.265 7.225 ( -0.652 -5.158 0.314) 5.209 7.238 ( 0.926 -0.939 1.543) 2.030 7.261 ( 2.246 -2.811 1.003) 3.735 7.275 ( -0.293 -2.556 -0.346) 2.596 7.315 ( 1.223 4.679 -2.028) 5.244 7.342 ( -0.835 1.113 -2.637) 2.981 7.458 ( 2.658 2.757 1.346) 4.060 7.472 ( 1.891 2.806 0.418) 3.410 7.492 ( 1.637 -0.215 1.196) 2.039 7.521 ( 5.337 -1.245 -0.623) 5.516 7.599 ( 4.596 -0.470 1.637) 4.902 7.651 ( 2.465 0.221 -1.254) 2.774 7.666 ( 3.220 0.755 -0.424) 3.335 7.695 ( 6.698 0.575 0.005) 6.723 7.752 ( 2.318 1.135 0.069) 2.582 7.810 ( 6.998 -1.003 0.925) 7.130 7.931 ( -0.644 0.166 -0.208) 0.697 7.946 ( 0.018 -0.601 -1.721) 1.823 8.013 ( -2.149 -1.078 1.012) 2.609 8.028 ( -1.545 1.353 0.099) 2.057 8.103 ( 1.050 -0.535 0.378) 1.238 8.120 ( 1.152 0.492 -0.832) 1.504 8.228 ( -3.602 0.208 0.865) 3.710 8.236 ( -3.816 -0.779 0.302) 3.907 8.240 ( -3.004 -0.892 -0.410) 3.161 8.278 ( -1.194 0.493 -1.049) 1.664 8.297 ( -0.498 1.136 0.367) 1.294 8.323 ( -0.533 -2.714 -0.170) 2.771 8.335 ( -2.325 2.011 0.390) 3.099 8.373 ( -3.394 -2.187 0.167) 4.041 8.407 ( -2.682 1.729 0.216) 3.198 8.432 ( -2.202 -0.857 0.377) 2.392 8.446 ( -1.707 -0.141 0.939) 1.954 8.462 ( -0.623 0.299 0.028) 0.692 8.483 ( 0.003 -0.196 -0.978) 0.997 8.498 ( 0.488 -1.005 -1.797) 2.116 8.508 ( -0.905 -0.004 1.005) 1.352 8.520 ( 0.555 0.914 0.377) 1.133 8.645 ( -1.594 -0.124 1.710) 2.341 8.690 ( -3.227 0.185 -2.030) 3.817 8.836 ( 3.438 0.016 2.121) 4.040 8.881 ( 2.625 0.040 -1.711) 3.134 9.293 ( -4.067 0.201 0.089) 4.073 9.302 ( -4.047 -0.306 -0.262) 4.067 9.350 ( 1.405 -0.780 -0.183) 1.618 9.376 ( 1.787 0.181 0.130) 1.800 9.433 ( 0.677 0.097 0.502) 0.848 9.445 ( 0.344 0.209 -0.508) 0.648 10.470 ( 0.503 -0.079 -0.087) 0.516 10.471 ( 0.302 0.338 -0.063) 0.458 10.480 ( 0.498 0.181 0.018) 0.530 10.501 ( 1.571 -0.534 -0.718) 1.808 10.550 ( -0.184 0.026 0.114) 0.218 10.554 ( 0.006 0.009 0.082) 0.082 10.589 ( 0.400 -0.284 -0.039) 0.492 10.591 ( 0.407 0.320 -0.017) 0.518 ======================= Grid point 51 (14/22) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 17.359 -3.172 16.772) 24.345 1.151 ( 21.926 14.349 12.140) 28.879 1.440 ( 13.465 8.787 -15.244) 22.156 1.520 ( 13.429 -1.530 -19.846) 24.012 1.790 ( -11.995 2.208 6.144) 13.657 1.953 ( -9.129 3.908 -7.339) 12.348 1.978 ( -4.970 -6.614 6.196) 10.336 2.034 ( 12.356 -5.907 10.949) 17.534 2.047 ( 3.866 -2.984 7.517) 8.964 2.156 ( -6.440 -5.875 -2.601) 9.097 2.203 ( -2.086 3.451 2.452) 4.720 2.224 ( -2.397 4.957 -1.229) 5.642 2.235 ( -1.546 -3.073 -1.483) 3.746 2.259 ( 0.607 -2.608 -0.311) 2.696 2.335 ( -4.288 3.841 -2.832) 6.415 2.349 ( -3.516 3.572 2.064) 5.421 2.370 ( 1.606 1.430 1.333) 2.530 2.407 ( -3.219 0.968 0.063) 3.361 2.440 ( -4.516 -1.597 0.531) 4.820 2.524 ( -3.175 -5.340 3.460) 7.111 2.539 ( 1.904 -1.822 -1.341) 2.957 2.556 ( 0.357 -6.553 0.064) 6.563 2.595 ( 7.146 0.221 -4.601) 8.502 2.633 ( 6.676 -1.933 -7.846) 10.481 2.652 ( 2.471 -2.580 -0.008) 3.572 2.700 ( 2.063 -1.369 -1.866) 3.100 2.746 ( 4.584 -4.335 -0.938) 6.378 2.767 ( 3.520 -0.590 -2.003) 4.093 2.781 ( 0.978 -4.572 -1.358) 4.869 2.868 ( 1.808 -3.694 -3.264) 5.251 2.888 ( 2.370 -1.522 4.272) 5.117 2.927 ( -0.519 1.164 1.385) 1.882 3.005 ( -1.110 1.049 5.345) 5.559 3.213 ( 2.333 -4.030 -2.176) 5.140 3.251 ( -1.894 5.724 -3.660) 7.053 3.268 ( 5.202 10.043 -1.552) 11.416 3.317 ( 6.316 10.658 0.387) 12.395 3.330 ( 4.827 9.598 -1.309) 10.822 3.368 ( 2.121 8.727 0.154) 8.983 3.386 ( 4.568 -2.424 0.793) 5.232 3.415 ( -5.403 0.979 0.649) 5.529 3.578 ( -15.350 5.034 -8.560) 18.282 3.658 ( -2.454 -4.664 4.604) 6.998 3.693 ( -2.520 -4.242 2.346) 5.464 3.750 ( 6.188 -2.762 -1.034) 6.855 3.760 ( 3.167 -0.167 0.803) 3.272 3.778 ( -3.902 -2.437 3.753) 5.937 3.891 ( -7.637 2.205 0.414) 7.960 3.940 ( -6.049 -0.551 1.745) 6.320 3.957 ( -5.159 -0.961 -0.453) 5.267 4.008 ( -1.696 -4.638 4.997) 7.025 4.081 ( -3.093 -0.314 -0.194) 3.114 4.107 ( -2.562 -0.923 -0.432) 2.758 4.128 ( -2.086 -2.751 -2.702) 4.384 4.219 ( -4.009 -2.370 0.200) 4.662 4.264 ( -2.865 -2.834 -2.367) 4.673 4.314 ( 2.122 -0.060 0.153) 2.128 4.320 ( -3.373 -0.686 0.514) 3.480 4.352 ( -2.602 -0.400 1.666) 3.115 4.385 ( -2.665 0.499 -0.545) 2.765 4.460 ( 5.097 0.989 2.986) 5.989 4.480 ( 3.496 1.053 2.379) 4.357 4.538 ( 4.858 0.358 1.545) 5.110 4.562 ( 3.334 1.287 -2.347) 4.275 4.603 ( 5.309 0.775 -0.968) 5.452 4.647 ( 5.396 -0.106 -3.680) 6.532 5.000 ( 4.600 -0.489 0.549) 4.658 5.019 ( 2.641 0.778 -0.216) 2.761 5.050 ( -3.596 3.717 -0.731) 5.223 5.084 ( -6.380 2.013 0.266) 6.696 5.209 ( 0.096 -1.567 -0.390) 1.618 5.235 ( -1.600 -2.669 0.316) 3.128 5.586 ( 0.119 0.968 1.728) 1.984 5.618 ( -1.279 0.692 -0.958) 1.741 5.637 ( 0.416 0.041 -0.686) 0.804 5.660 ( -0.764 -1.180 0.474) 1.484 5.852 ( 0.966 1.170 -0.303) 1.547 5.892 ( 0.623 -1.279 -0.024) 1.423 5.936 ( 0.676 1.285 0.776) 1.646 5.978 ( 0.029 -0.775 0.773) 1.095 6.094 ( 0.964 3.383 1.399) 3.785 6.146 ( -1.362 -1.414 -0.239) 1.978 6.163 ( 0.192 4.104 -2.890) 5.023 6.195 ( -1.196 -5.907 -0.744) 6.072 6.276 ( -0.681 3.531 1.080) 3.754 6.289 ( -2.092 2.419 0.105) 3.200 6.312 ( -2.045 0.416 -1.659) 2.666 6.327 ( -1.253 -5.617 0.069) 5.756 6.378 ( -1.272 -0.403 -1.323) 1.879 6.390 ( -1.506 1.052 -2.679) 3.248 6.483 ( 1.635 -0.149 1.034) 1.940 6.489 ( 1.178 3.397 0.347) 3.612 6.533 ( 1.541 -0.847 -1.927) 2.609 6.625 ( -0.169 0.433 3.038) 3.073 6.634 ( 1.907 0.432 -1.095) 2.241 6.659 ( -2.080 -0.166 -0.071) 2.088 6.675 ( -0.075 1.263 -0.869) 1.534 6.703 ( -1.147 -0.621 1.414) 1.924 6.727 ( -1.662 -2.568 0.952) 3.203 6.756 ( -3.927 1.655 -1.647) 4.568 6.761 ( 0.458 -2.864 -0.101) 2.902 6.806 ( -2.273 0.271 -0.102) 2.291 6.820 ( -1.124 0.341 1.112) 1.617 6.836 ( -1.918 0.416 2.467) 3.153 6.859 ( -2.815 -2.983 -1.322) 4.309 6.889 ( -0.051 3.407 -1.438) 3.698 6.920 ( -1.409 0.267 -1.582) 2.135 6.981 ( 1.137 1.956 -1.489) 2.709 6.984 ( -1.558 -0.303 0.628) 1.707 7.021 ( -0.048 1.001 0.873) 1.329 7.049 ( -1.444 0.848 1.004) 1.952 7.087 ( -1.573 -1.026 -1.569) 2.447 7.122 ( 1.938 2.935 2.609) 4.379 7.158 ( 1.363 -0.698 1.044) 1.854 7.169 ( -0.101 -0.938 0.008) 0.943 7.181 ( -1.074 -6.033 0.475) 6.146 7.194 ( 2.300 1.187 -1.164) 2.838 7.208 ( 2.177 -0.510 1.519) 2.703 7.220 ( 0.269 -5.351 -0.059) 5.358 7.271 ( 1.417 -0.620 1.545) 2.186 7.284 ( -1.184 -2.409 0.162) 2.689 7.306 ( 1.524 0.477 -2.447) 2.922 7.372 ( 4.238 3.612 -0.628) 5.604 7.394 ( 5.374 1.865 -1.156) 5.805 7.472 ( 0.158 -0.653 3.806) 3.865 7.505 ( 1.747 0.999 4.805) 5.209 7.544 ( 2.335 2.110 -0.500) 3.187 7.594 ( 3.252 -0.302 -1.395) 3.551 7.638 ( -2.511 0.220 3.848) 4.601 7.667 ( 1.932 1.486 1.277) 2.751 7.741 ( 3.634 0.420 -0.424) 3.683 7.773 ( -0.324 1.089 -4.571) 4.710 7.827 ( 5.115 2.591 -0.851) 5.796 7.867 ( -0.968 -0.535 2.814) 3.024 7.910 ( -2.848 -0.723 -1.411) 3.259 7.940 ( -1.037 -0.102 -2.651) 2.849 7.992 ( 0.016 1.502 -1.181) 1.910 8.029 ( 0.558 0.458 -1.650) 1.801 8.113 ( 1.773 -1.256 2.021) 2.967 8.146 ( 1.530 1.018 0.731) 1.978 8.180 ( -0.751 -0.854 0.852) 1.421 8.187 ( -0.438 -1.942 0.023) 1.991 8.203 ( -0.555 -1.946 0.572) 2.102 8.243 ( -2.086 0.608 -1.663) 2.736 8.273 ( -2.988 2.246 -0.909) 3.847 8.285 ( -2.747 0.618 -0.692) 2.899 8.299 ( -0.408 -1.745 -0.631) 1.900 8.309 ( -1.344 -4.850 -1.306) 5.199 8.381 ( -1.029 -0.092 1.785) 2.063 8.398 ( -1.083 -1.566 -0.217) 1.917 8.401 ( -1.943 0.860 1.600) 2.660 8.456 ( -1.941 -0.532 0.184) 2.021 8.463 ( -0.218 -0.123 -0.061) 0.258 8.481 ( -1.330 0.795 -0.496) 1.627 8.501 ( -0.495 0.803 0.407) 1.027 8.511 ( -1.294 1.104 0.257) 1.720 8.636 ( -0.059 0.364 -0.136) 0.393 8.647 ( -1.072 -0.275 -0.688) 1.303 8.932 ( 6.285 0.030 1.152) 6.390 8.960 ( 5.501 0.121 -1.145) 5.621 9.192 ( -6.191 0.091 0.442) 6.207 9.204 ( -5.990 -0.287 -0.614) 6.028 9.382 ( 1.816 -0.874 -0.149) 2.021 9.405 ( 1.356 -0.550 0.200) 1.477 9.435 ( -0.501 0.310 0.068) 0.593 9.444 ( -0.489 0.677 -0.062) 0.837 10.477 ( 0.391 0.430 -0.058) 0.584 10.481 ( 0.618 0.443 0.022) 0.761 10.488 ( 0.223 -0.533 -0.231) 0.622 10.510 ( -0.391 -0.585 0.050) 0.705 10.554 ( 0.480 0.326 -0.010) 0.580 10.557 ( 0.214 -0.182 -0.021) 0.281 10.596 ( 0.453 -0.254 0.125) 0.534 10.602 ( 0.406 0.302 -0.091) 0.514 ======================= Grid point 52 (15/22) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -15.801 2.513 8.799) 18.259 1.425 ( 15.801 -2.513 8.799) 18.259 1.563 ( -18.988 -14.411 6.395) 24.681 1.563 ( 18.988 14.411 6.395) 24.681 1.778 ( -7.258 1.078 -13.414) 15.290 1.778 ( 7.258 -1.078 -13.414) 15.290 1.811 ( -14.287 -12.739 -8.870) 21.096 1.811 ( 14.287 12.739 -8.870) 21.096 2.137 ( -1.930 -2.706 0.170) 3.329 2.137 ( 1.930 2.706 0.170) 3.329 2.222 ( -2.134 -2.178 -0.624) 3.113 2.222 ( 2.134 2.178 -0.624) 3.113 2.270 ( -0.501 -3.189 -1.211) 3.448 2.270 ( 0.501 3.189 -1.211) 3.448 2.298 ( -3.358 -8.117 2.393) 9.104 2.298 ( 3.358 8.117 2.393) 9.104 2.390 ( -3.100 -6.863 1.557) 7.690 2.390 ( 3.100 6.863 1.557) 7.690 2.501 ( -2.521 -5.517 -1.038) 6.154 2.501 ( 2.521 5.517 -1.038) 6.154 2.626 ( 0.280 -5.071 5.855) 7.750 2.626 ( -0.280 5.071 5.855) 7.750 2.672 ( -3.916 0.948 5.446) 6.775 2.672 ( 3.916 -0.948 5.446) 6.775 2.694 ( -4.979 -2.693 3.806) 6.821 2.694 ( 4.979 2.693 3.806) 6.821 2.795 ( 0.287 -2.683 7.217) 7.705 2.795 ( -0.287 2.683 7.217) 7.705 2.862 ( -4.730 -5.649 1.539) 7.527 2.862 ( 4.730 5.649 1.539) 7.527 2.955 ( 1.714 -2.599 0.527) 3.157 2.955 ( -1.714 2.599 0.527) 3.157 3.084 ( 0.843 -1.515 -9.258) 9.419 3.084 ( -0.843 1.515 -9.258) 9.419 3.170 ( -15.853 3.712 -13.422) 21.101 3.170 ( 15.853 -3.712 -13.422) 21.101 3.329 ( -1.224 -7.443 -0.297) 7.549 3.329 ( 1.224 7.443 -0.297) 7.549 3.420 ( -2.427 -7.961 -2.224) 8.615 3.420 ( 2.427 7.961 -2.224) 8.615 3.494 ( -5.808 -5.914 -0.022) 8.289 3.494 ( 5.808 5.914 -0.022) 8.289 3.569 ( -3.263 -4.170 1.192) 5.427 3.569 ( 3.263 4.170 1.192) 5.427 3.754 ( -1.449 0.575 4.424) 4.691 3.754 ( 1.449 -0.575 4.424) 4.691 3.872 ( -0.316 -2.459 0.804) 2.606 3.872 ( 0.316 2.459 0.804) 2.606 3.904 ( -0.556 -2.832 -0.574) 2.943 3.904 ( 0.556 2.832 -0.574) 2.943 4.030 ( 1.847 -2.392 2.618) 3.999 4.030 ( -1.847 2.392 2.618) 3.999 4.100 ( -1.454 -1.903 0.465) 2.439 4.100 ( 1.454 1.903 0.465) 2.439 4.187 ( -1.984 -0.474 -2.804) 3.467 4.187 ( 1.984 0.474 -2.804) 3.467 4.288 ( -1.360 -0.326 0.666) 1.549 4.288 ( 1.360 0.326 0.666) 1.549 4.351 ( 1.300 -1.509 0.319) 2.017 4.351 ( -1.300 1.509 0.319) 2.017 4.515 ( -0.124 -1.213 2.571) 2.846 4.515 ( 0.124 1.213 2.571) 2.846 4.595 ( -0.179 -1.371 -1.381) 1.954 4.595 ( 0.179 1.371 -1.381) 1.954 4.687 ( 0.652 -0.712 -0.410) 1.049 4.687 ( -0.652 0.712 -0.410) 1.049 4.989 ( 0.377 -1.350 -0.538) 1.501 4.989 ( -0.377 1.350 -0.538) 1.501 5.066 ( 0.480 -1.116 0.096) 1.219 5.066 ( -0.480 1.116 0.096) 1.219 5.213 ( -0.335 -0.875 -0.195) 0.957 5.213 ( 0.335 0.875 -0.195) 0.957 5.597 ( -0.481 -0.862 0.391) 1.062 5.597 ( 0.481 0.862 0.391) 1.062 5.647 ( -0.427 -0.423 -0.296) 0.670 5.647 ( 0.427 0.423 -0.296) 0.670 5.881 ( -1.469 -1.730 0.661) 2.364 5.881 ( 1.469 1.730 0.661) 2.364 5.961 ( -1.586 -0.968 -0.296) 1.881 5.961 ( 1.586 0.968 -0.296) 1.881 6.121 ( -1.057 -5.857 1.537) 6.147 6.121 ( 1.057 5.857 1.537) 6.147 6.173 ( -0.818 -4.606 -1.814) 5.017 6.173 ( 0.818 4.606 -1.814) 5.017 6.259 ( -0.262 -0.978 -0.193) 1.031 6.259 ( 0.262 0.978 -0.193) 1.031 6.313 ( -0.691 -6.148 0.116) 6.188 6.313 ( 0.691 6.148 0.116) 6.188 6.363 ( -0.077 -0.549 -2.832) 2.885 6.363 ( 0.077 0.549 -2.832) 2.885 6.487 ( -1.617 0.293 0.747) 1.805 6.487 ( 1.617 -0.293 0.747) 1.805 6.597 ( -5.034 -3.123 -0.109) 5.925 6.597 ( 5.034 3.123 -0.109) 5.925 6.641 ( 0.535 -2.016 -0.772) 2.224 6.641 ( -0.535 2.016 -0.772) 2.224 6.687 ( -1.334 -0.746 0.169) 1.538 6.687 ( 1.334 0.746 0.169) 1.538 6.738 ( -0.493 -2.867 1.170) 3.135 6.738 ( 0.493 2.867 1.170) 3.135 6.763 ( -0.422 -3.300 1.735) 3.752 6.763 ( 0.422 3.300 1.735) 3.752 6.806 ( 0.702 -2.036 1.646) 2.710 6.806 ( -0.702 2.036 1.646) 2.710 6.858 ( 1.118 -3.940 -5.070) 6.518 6.858 ( -1.118 3.940 -5.070) 6.518 6.942 ( -2.398 -1.300 0.164) 2.733 6.942 ( 2.398 1.300 0.164) 2.733 7.012 ( -1.767 -0.891 -0.080) 1.981 7.012 ( 1.767 0.891 -0.080) 1.981 7.043 ( -1.742 -1.750 -0.675) 2.560 7.043 ( 1.742 1.750 -0.675) 2.560 7.152 ( -0.601 -6.016 2.940) 6.723 7.152 ( 0.601 6.016 2.940) 6.723 7.173 ( -0.052 -5.712 1.066) 5.811 7.173 ( 0.052 5.712 1.066) 5.811 7.219 ( -0.373 -4.146 -1.313) 4.364 7.219 ( 0.373 4.146 -1.313) 4.364 7.251 ( -2.118 -0.904 0.350) 2.330 7.251 ( 2.118 0.904 0.350) 2.330 7.310 ( -0.518 -2.707 0.313) 2.774 7.310 ( 0.518 2.707 0.313) 2.774 7.425 ( -1.116 -1.468 0.844) 2.028 7.425 ( 1.116 1.468 0.844) 2.028 7.520 ( -0.705 -2.230 1.661) 2.869 7.520 ( 0.705 2.230 1.661) 2.869 7.567 ( -3.064 0.005 5.495) 6.292 7.567 ( 3.064 -0.005 5.495) 6.292 7.668 ( -0.592 -0.077 -1.610) 1.718 7.668 ( 0.592 0.077 -1.610) 1.718 7.767 ( -1.261 -1.723 -3.477) 4.080 7.767 ( 1.261 1.723 -3.477) 4.080 7.857 ( 0.669 -1.299 0.322) 1.496 7.857 ( -0.669 1.299 0.322) 1.496 7.899 ( -2.309 -1.834 -3.693) 4.726 7.899 ( 2.309 1.834 -3.693) 4.726 8.016 ( -1.226 -0.325 -0.317) 1.307 8.016 ( 1.226 0.325 -0.317) 1.307 8.147 ( -1.415 -2.066 2.104) 3.271 8.147 ( 1.415 2.066 2.104) 3.271 8.181 ( -1.519 -1.202 0.295) 1.960 8.181 ( 1.519 1.202 0.295) 1.960 8.213 ( 1.292 -1.074 -0.430) 1.734 8.213 ( -1.292 1.074 -0.430) 1.734 8.252 ( -0.662 -0.748 -0.600) 1.165 8.252 ( 0.662 0.748 -0.600) 1.165 8.301 ( 0.370 -3.108 -2.164) 3.805 8.301 ( -0.370 3.108 -2.164) 3.805 8.373 ( -1.726 -0.017 1.823) 2.511 8.373 ( 1.726 0.017 1.823) 2.511 8.412 ( -0.722 -1.121 -0.155) 1.342 8.412 ( 0.722 1.121 -0.155) 1.342 8.462 ( -0.440 -1.055 0.282) 1.177 8.462 ( 0.440 1.055 0.282) 1.177 8.494 ( 0.418 -1.345 0.565) 1.518 8.494 ( -0.418 1.345 0.565) 1.518 8.637 ( -0.163 -0.196 -0.317) 0.407 8.637 ( 0.163 0.196 -0.317) 0.407 9.063 ( -6.896 -0.127 0.638) 6.927 9.063 ( 6.896 0.127 0.638) 6.927 9.081 ( -6.530 -0.306 -0.745) 6.580 9.081 ( 6.530 0.306 -0.745) 6.580 9.415 ( -0.462 0.105 -0.186) 0.509 9.415 ( 0.462 -0.105 -0.186) 0.509 9.429 ( 0.953 -0.876 0.184) 1.307 9.429 ( -0.953 0.876 0.184) 1.307 10.484 ( -0.220 -0.302 -0.134) 0.397 10.484 ( 0.220 0.302 -0.134) 0.397 10.497 ( -0.741 -0.224 0.060) 0.776 10.497 ( 0.741 0.224 0.060) 0.776 10.559 ( -0.001 -0.239 -0.025) 0.241 10.559 ( 0.001 0.239 -0.025) 0.241 10.604 ( 0.047 -0.457 0.061) 0.464 10.604 ( -0.047 0.457 0.061) 0.464 ======================= Grid point 57 (16/22) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 13.615 8.216 16.817) 23.145 1.006 ( 17.985 11.395 18.765) 28.380 1.216 ( 9.016 2.647 -20.134) 22.219 1.425 ( 12.213 13.381 -19.949) 26.947 1.640 ( 20.368 26.781 28.897) 44.352 1.909 ( 5.554 -2.986 10.199) 11.991 2.005 ( -3.509 -2.859 4.383) 6.300 2.046 ( -3.145 -8.635 -3.573) 9.860 2.099 ( -3.531 -3.155 -1.993) 5.138 2.143 ( -1.667 0.605 -3.989) 4.366 2.176 ( -4.158 -5.400 2.243) 7.175 2.226 ( -6.686 -1.035 -0.951) 6.832 2.298 ( -2.919 -0.246 -2.420) 3.800 2.341 ( -5.495 5.241 4.435) 8.794 2.374 ( -3.007 -3.297 -6.376) 7.783 2.386 ( 5.068 8.845 -21.660) 23.939 2.429 ( -0.935 -0.975 -1.901) 2.332 2.475 ( 0.614 -5.310 -1.605) 5.581 2.490 ( -5.624 -7.068 -1.082) 9.097 2.520 ( 2.678 1.414 -0.030) 3.029 2.574 ( -0.726 -0.284 -0.137) 0.791 2.594 ( -2.234 -1.969 -0.368) 3.001 2.631 ( -2.241 1.684 1.697) 3.277 2.646 ( -3.596 3.201 -0.303) 4.824 2.661 ( -4.230 3.090 -0.510) 5.263 2.685 ( 2.312 -2.114 -0.222) 3.141 2.730 ( 6.049 -4.718 0.118) 7.672 2.761 ( -0.803 1.559 1.548) 2.339 2.813 ( -11.971 7.290 0.287) 14.019 2.857 ( 1.524 -5.079 -1.111) 5.418 2.871 ( -1.113 0.914 0.673) 1.590 2.885 ( -4.117 3.977 0.136) 5.726 2.901 ( -0.887 1.394 1.115) 1.993 3.036 ( 1.531 -1.747 -0.466) 2.369 3.068 ( -0.024 -0.749 3.805) 3.878 3.235 ( 11.928 -5.172 0.016) 13.001 3.241 ( 11.059 -0.083 -4.339) 11.880 3.308 ( 10.302 -2.603 -4.580) 11.570 3.360 ( 10.294 8.333 -0.113) 13.245 3.387 ( 10.079 9.140 -0.454) 13.614 3.489 ( 3.469 7.674 4.289) 9.451 3.524 ( 4.259 14.339 -0.322) 14.962 3.612 ( -0.226 -0.669 7.174) 7.209 3.754 ( -4.795 -7.038 -0.634) 8.540 3.761 ( -6.178 -9.006 -0.035) 10.921 3.845 ( -2.588 -9.296 3.770) 10.360 3.929 ( -4.169 -6.638 2.337) 8.180 3.988 ( -11.703 5.989 2.404) 13.365 4.057 ( -4.178 -7.145 -3.640) 9.042 4.079 ( -4.457 0.382 -0.988) 4.581 4.111 ( -1.909 -2.375 0.184) 3.053 4.126 ( -0.414 -3.399 -0.627) 3.481 4.140 ( 0.142 -2.202 -0.731) 2.325 4.186 ( -4.786 1.508 1.723) 5.306 4.206 ( 0.460 -0.475 -0.139) 0.676 4.254 ( -5.353 5.039 1.737) 7.554 4.297 ( 0.260 -0.277 -0.231) 0.444 4.356 ( -0.082 3.361 2.726) 4.328 4.361 ( 2.859 -2.511 1.306) 4.023 4.374 ( -0.073 1.594 2.240) 2.750 4.432 ( -0.186 0.460 -0.580) 0.763 4.438 ( -0.909 1.204 -0.758) 1.688 4.461 ( 1.544 0.487 1.432) 2.161 4.484 ( 2.544 -1.886 -1.953) 3.721 4.500 ( 0.857 0.274 -6.058) 6.124 4.522 ( 3.997 -0.274 -1.788) 4.387 4.941 ( 4.140 3.858 0.432) 5.676 4.994 ( 5.306 4.439 -0.581) 6.942 5.066 ( -4.793 -7.311 -0.389) 8.751 5.085 ( -6.463 -6.598 0.109) 9.237 5.291 ( 2.541 3.268 -0.020) 4.140 5.315 ( 1.521 3.737 0.491) 4.064 5.591 ( 0.215 -2.221 1.697) 2.804 5.615 ( -0.776 -0.502 1.543) 1.799 5.627 ( -0.892 -1.506 -1.210) 2.127 5.669 ( -2.211 -0.186 -0.390) 2.253 5.850 ( 0.583 -0.946 -0.420) 1.188 5.875 ( 0.167 1.585 -1.223) 2.009 5.932 ( 0.005 -0.774 2.371) 2.495 5.987 ( 1.210 1.978 2.144) 3.158 6.070 ( -1.275 -2.537 -1.399) 3.166 6.125 ( 0.350 -2.212 -2.572) 3.410 6.131 ( 0.387 0.607 -0.738) 1.031 6.240 ( -3.989 -5.255 0.129) 6.599 6.268 ( -1.642 1.094 -0.707) 2.095 6.327 ( 1.486 -0.452 -1.758) 2.345 6.343 ( -2.098 -1.490 0.588) 2.639 6.356 ( 0.381 0.063 -1.118) 1.183 6.390 ( -1.615 -0.077 -2.859) 3.284 6.403 ( 3.378 0.066 0.357) 3.398 6.453 ( 0.437 0.173 0.810) 0.937 6.509 ( -0.020 2.308 -0.394) 2.341 6.527 ( 3.673 -0.095 0.494) 3.708 6.581 ( -0.127 0.876 -1.016) 1.348 6.613 ( -1.716 -0.173 0.675) 1.852 6.668 ( -0.679 -0.870 0.903) 1.427 6.683 ( 1.269 0.179 0.353) 1.329 6.724 ( -2.078 -0.776 -1.593) 2.731 6.754 ( -1.435 2.000 -0.385) 2.492 6.780 ( -4.383 -0.828 0.767) 4.526 6.803 ( 0.423 -2.334 2.467) 3.422 6.854 ( -0.660 -1.472 1.162) 1.989 6.857 ( 2.923 -2.900 0.090) 4.118 6.879 ( -4.208 -3.614 -2.669) 6.156 6.904 ( -0.870 -4.360 1.130) 4.588 6.921 ( -2.518 -1.496 0.011) 2.929 6.938 ( -3.264 -1.907 -0.640) 3.834 6.983 ( 2.505 -1.788 0.756) 3.169 6.988 ( -1.494 -1.337 -0.322) 2.030 7.005 ( -2.190 -1.502 1.187) 2.909 7.027 ( -1.741 -0.940 1.696) 2.606 7.078 ( -3.267 -2.495 -0.218) 4.117 7.095 ( -0.547 2.212 -0.968) 2.476 7.105 ( -0.524 -0.934 -1.923) 2.201 7.121 ( -2.970 1.957 2.258) 4.213 7.153 ( 0.873 2.152 -0.026) 2.322 7.174 ( 1.688 0.223 -0.227) 1.717 7.189 ( -0.118 2.931 -0.284) 2.947 7.211 ( 1.728 4.409 -0.559) 4.769 7.232 ( 3.757 0.641 -2.087) 4.345 7.286 ( 2.481 3.942 4.034) 6.162 7.312 ( 2.906 2.075 1.737) 3.971 7.372 ( -2.153 1.049 -2.618) 3.548 7.416 ( 1.798 4.108 -2.526) 5.147 7.451 ( 1.885 -0.638 2.910) 3.525 7.505 ( 6.559 -0.587 -2.274) 6.967 7.522 ( 2.900 1.197 2.498) 4.011 7.561 ( 1.599 3.844 1.196) 4.331 7.636 ( 2.539 2.786 -0.653) 3.825 7.681 ( 2.460 1.794 0.595) 3.102 7.719 ( 2.556 3.581 -1.017) 4.515 7.733 ( 6.872 2.452 1.067) 7.374 7.789 ( 5.808 -0.242 1.985) 6.142 7.835 ( 1.529 5.454 -1.215) 5.793 7.920 ( -0.708 -0.698 -0.594) 1.158 7.938 ( -2.097 -0.461 -1.210) 2.465 7.990 ( -2.048 -1.081 0.881) 2.478 8.020 ( -0.564 -2.620 0.192) 2.687 8.089 ( -1.212 -0.455 0.909) 1.582 8.104 ( -0.970 -1.402 -0.966) 1.959 8.201 ( -5.079 -2.744 -0.633) 5.807 8.207 ( -2.243 -0.462 1.178) 2.576 8.226 ( -3.262 -5.069 -1.276) 6.162 8.258 ( -0.359 0.241 -0.768) 0.882 8.278 ( -1.262 -0.795 -0.907) 1.745 8.305 ( -0.923 -1.358 -0.021) 1.642 8.322 ( -2.944 -0.982 1.345) 3.382 8.369 ( -1.590 0.827 0.548) 1.874 8.388 ( -0.447 -2.258 -0.154) 2.307 8.430 ( -2.055 0.227 -0.727) 2.192 8.446 ( -0.321 -0.811 -0.222) 0.900 8.456 ( -1.199 -0.663 0.704) 1.540 8.473 ( -0.877 -0.093 -0.451) 0.990 8.476 ( 0.446 -0.234 -0.333) 0.604 8.511 ( 0.374 -0.689 0.670) 1.031 8.520 ( 0.327 -0.501 0.753) 0.962 8.631 ( -0.448 -0.716 0.755) 1.133 8.677 ( -1.418 -1.360 -1.878) 2.718 8.865 ( 3.071 3.044 1.775) 4.674 8.904 ( 2.568 2.464 -1.493) 3.860 9.269 ( -2.716 -3.167 0.327) 4.185 9.281 ( -2.861 -2.373 -0.696) 3.782 9.356 ( -0.771 1.653 0.045) 1.824 9.367 ( 0.840 -0.056 0.170) 0.859 9.437 ( 0.301 0.004 0.320) 0.439 9.450 ( 0.384 -0.057 -0.290) 0.485 10.469 ( 0.302 0.102 -0.116) 0.339 10.478 ( 0.586 -0.205 0.147) 0.638 10.488 ( 0.542 0.694 0.134) 0.891 10.504 ( -0.112 1.068 -0.706) 1.285 10.548 ( -0.114 -0.463 0.063) 0.481 10.552 ( 0.011 0.154 0.106) 0.187 10.588 ( -0.017 0.087 -0.132) 0.159 10.599 ( 0.592 0.413 0.085) 0.727 ======================= Grid point 58 (17/22) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 16.874 5.273 12.469) 21.633 1.418 ( 21.928 8.293 7.517) 24.620 1.443 ( 12.229 -0.272 -12.439) 17.446 1.702 ( 14.709 9.597 -13.136) 21.932 1.784 ( -15.024 -3.675 2.242) 15.629 1.842 ( -11.244 -7.211 -2.148) 13.529 1.909 ( -12.181 2.822 1.826) 12.636 2.036 ( -4.848 1.092 -5.018) 7.062 2.064 ( 1.794 -1.158 2.523) 3.306 2.102 ( 12.753 7.314 10.512) 18.073 2.156 ( 1.898 -3.462 -1.100) 4.099 2.217 ( 5.038 0.399 7.802) 9.296 2.247 ( -0.131 -4.531 -0.673) 4.583 2.304 ( -3.382 -6.329 -1.248) 7.283 2.348 ( 0.217 1.716 0.983) 1.990 2.376 ( -3.995 -2.845 1.859) 5.245 2.397 ( -7.358 3.168 0.803) 8.051 2.410 ( 4.233 7.995 3.359) 9.650 2.477 ( -2.732 4.201 1.119) 5.135 2.510 ( -5.133 1.580 -0.461) 5.390 2.525 ( -5.865 -1.210 -1.390) 6.147 2.537 ( 2.198 2.168 -3.993) 5.047 2.553 ( -0.892 0.320 -0.666) 1.158 2.615 ( 1.741 -0.086 -5.166) 5.452 2.650 ( 0.423 0.361 3.548) 3.591 2.688 ( 0.174 -3.976 -0.728) 4.046 2.717 ( 9.625 7.201 -9.674) 15.430 2.744 ( 6.335 10.404 -6.212) 13.674 2.816 ( 1.432 -2.195 4.832) 5.497 2.842 ( 1.513 1.845 5.629) 6.114 2.929 ( 1.070 -2.740 1.955) 3.532 2.954 ( 5.351 -1.718 -0.651) 5.657 2.990 ( 4.724 -3.071 2.502) 6.164 3.050 ( -0.186 0.882 -2.738) 2.882 3.115 ( 2.506 -10.861 -1.953) 11.316 3.282 ( -1.069 -3.726 -7.954) 8.848 3.420 ( 1.684 -4.111 -3.562) 5.694 3.458 ( -3.092 -7.650 1.675) 8.419 3.502 ( 1.202 7.825 4.951) 9.338 3.547 ( 0.922 7.620 1.695) 7.860 3.587 ( 1.414 9.482 -0.046) 9.587 3.590 ( 6.663 6.363 -0.400) 9.222 3.648 ( -12.021 5.084 5.336) 14.100 3.665 ( 4.683 2.362 0.942) 5.329 3.731 ( 4.804 -2.160 -2.369) 5.775 3.744 ( 6.742 -0.257 2.955) 7.366 3.810 ( -17.757 8.414 -8.197) 21.291 3.862 ( 3.538 -4.887 2.699) 6.609 3.894 ( -0.062 -2.816 -0.897) 2.956 3.980 ( -4.820 -0.159 1.088) 4.944 4.010 ( -7.615 2.148 2.832) 8.403 4.064 ( -6.709 2.078 -1.409) 7.164 4.093 ( -1.315 0.512 0.048) 1.412 4.136 ( -2.140 0.720 -0.438) 2.300 4.153 ( -0.096 -3.410 0.444) 3.440 4.234 ( -1.051 0.327 -0.456) 1.191 4.286 ( -0.971 -0.641 -0.053) 1.165 4.342 ( -3.275 2.585 0.976) 4.285 4.390 ( -1.370 3.008 -0.265) 3.316 4.413 ( 1.069 -0.401 0.622) 1.300 4.432 ( -0.279 -2.620 2.695) 3.769 4.444 ( 6.558 -2.163 3.247) 7.631 4.493 ( 1.715 -3.977 0.939) 4.432 4.521 ( 1.462 -5.626 -0.366) 5.824 4.571 ( 3.455 -4.627 -3.616) 6.813 4.584 ( 3.075 -4.416 -3.112) 6.216 4.955 ( -5.906 -8.046 0.666) 10.003 4.969 ( -4.330 -8.278 -0.216) 9.344 5.034 ( 2.575 2.431 -0.106) 3.543 5.078 ( 2.462 1.881 -0.399) 3.124 5.319 ( 1.031 8.041 0.426) 8.118 5.331 ( 0.791 8.137 -0.376) 8.184 5.581 ( -0.675 -1.451 0.849) 1.811 5.617 ( -0.495 -2.045 0.603) 2.188 5.625 ( -0.397 -0.981 -0.635) 1.235 5.637 ( 0.347 0.118 -0.505) 0.624 5.859 ( 0.292 -0.667 1.244) 1.442 5.889 ( 1.326 1.384 -1.359) 2.350 5.934 ( 0.768 -1.715 2.483) 3.114 5.994 ( -0.676 1.406 -0.707) 1.713 6.069 ( -1.832 -2.280 -0.196) 2.931 6.080 ( -1.112 -4.289 -0.583) 4.469 6.179 ( 0.607 0.427 1.689) 1.845 6.193 ( 0.899 -1.516 0.360) 1.799 6.222 ( -2.766 0.260 -1.017) 2.959 6.289 ( 0.237 -0.489 -3.945) 3.982 6.334 ( -1.090 0.497 -1.613) 2.009 6.365 ( -1.102 1.956 -3.119) 3.843 6.395 ( -0.019 0.469 1.115) 1.210 6.422 ( -2.530 1.634 -1.537) 3.381 6.452 ( 0.673 -2.514 -0.332) 2.623 6.532 ( -0.270 1.282 -1.065) 1.688 6.567 ( 2.272 1.509 0.961) 2.891 6.585 ( -0.564 -2.074 0.268) 2.166 6.619 ( 1.265 -1.425 0.992) 2.148 6.647 ( -0.785 -2.705 2.096) 3.511 6.670 ( -0.686 -1.191 0.716) 1.549 6.696 ( -0.572 -3.353 -1.272) 3.632 6.708 ( -2.394 0.967 -0.403) 2.613 6.735 ( -3.495 -1.148 -1.775) 4.085 6.746 ( -1.427 1.247 0.895) 2.096 6.795 ( -1.359 -0.884 -3.353) 3.725 6.830 ( -1.348 -1.987 1.149) 2.662 6.864 ( -2.388 2.833 4.001) 5.453 6.867 ( -2.674 0.738 2.477) 3.719 6.897 ( 1.967 0.153 0.863) 2.153 6.905 ( -0.776 -1.747 0.318) 1.938 6.967 ( 1.396 -3.048 -0.640) 3.413 6.977 ( -2.575 -4.308 -0.293) 5.027 7.002 ( -0.837 -2.465 1.506) 3.007 7.014 ( -2.780 0.511 1.169) 3.059 7.062 ( 1.331 -2.681 -0.173) 2.998 7.076 ( 0.995 1.559 -1.677) 2.497 7.106 ( 1.653 -0.133 -2.430) 2.942 7.129 ( 0.549 1.781 -1.851) 2.627 7.179 ( 2.020 1.177 0.554) 2.403 7.214 ( 1.668 0.415 -0.502) 1.791 7.222 ( 1.480 -0.769 1.234) 2.074 7.252 ( 0.026 1.567 2.076) 2.601 7.266 ( 2.434 3.343 0.511) 4.167 7.306 ( 0.835 3.405 -1.230) 3.716 7.400 ( 5.066 1.294 0.565) 5.259 7.406 ( 3.551 4.883 0.049) 6.038 7.452 ( 2.658 3.033 1.594) 4.337 7.460 ( 0.316 0.370 3.068) 3.106 7.536 ( -1.341 1.152 3.658) 4.063 7.574 ( 1.667 -1.519 3.788) 4.409 7.592 ( 0.878 1.725 -2.299) 3.005 7.654 ( -1.390 1.409 2.818) 3.444 7.706 ( 1.589 1.913 -2.198) 3.319 7.767 ( 1.000 0.270 -6.614) 6.694 7.821 ( -2.950 2.889 -3.831) 5.632 7.845 ( -3.282 -0.350 1.882) 3.799 7.879 ( 3.214 2.018 -0.461) 3.823 7.907 ( 0.884 0.424 -0.781) 1.254 7.935 ( 2.767 -0.477 1.392) 3.134 7.994 ( 0.285 -3.365 -0.388) 3.400 8.023 ( 2.749 -1.331 -0.752) 3.146 8.041 ( -2.705 -2.339 2.316) 4.261 8.082 ( -0.892 -4.310 -1.254) 4.577 8.124 ( -0.033 -3.779 -0.162) 3.783 8.154 ( -2.025 -2.129 0.592) 2.997 8.180 ( -1.303 -3.601 -1.289) 4.041 8.227 ( -2.054 -0.697 -0.314) 2.192 8.244 ( -1.801 0.713 -1.461) 2.426 8.271 ( -1.224 -0.671 -0.157) 1.405 8.299 ( 0.417 -0.135 0.960) 1.056 8.320 ( -2.694 1.491 -0.752) 3.170 8.384 ( -1.596 -0.256 0.624) 1.733 8.403 ( 0.935 1.473 0.809) 1.923 8.420 ( -1.185 1.123 0.358) 1.672 8.438 ( -1.518 -0.706 0.340) 1.708 8.469 ( -0.357 0.189 -0.504) 0.646 8.487 ( 0.386 1.219 -0.025) 1.279 8.517 ( 0.426 -0.127 1.224) 1.302 8.522 ( -0.686 0.484 0.248) 0.875 8.632 ( 0.160 -0.738 -0.213) 0.785 8.646 ( -1.300 0.033 -0.985) 1.631 8.950 ( 5.544 1.777 1.241) 5.953 8.979 ( 5.098 1.810 -1.040) 5.509 9.187 ( -5.509 -0.873 0.355) 5.589 9.199 ( -5.396 -0.474 -0.486) 5.438 9.365 ( 1.331 -0.609 -0.229) 1.482 9.383 ( 0.862 -1.452 0.234) 1.704 9.437 ( -0.361 -0.217 -0.003) 0.421 9.450 ( -0.417 -0.172 0.052) 0.454 10.478 ( 0.460 -0.253 -0.177) 0.554 10.490 ( 0.520 0.731 0.001) 0.897 10.493 ( 0.128 -0.236 0.295) 0.399 10.500 ( -0.253 0.638 -0.280) 0.742 10.549 ( 0.154 -0.520 -0.071) 0.547 10.555 ( 0.203 -0.243 0.094) 0.331 10.591 ( 0.236 -0.277 -0.187) 0.410 10.607 ( 0.180 0.014 0.219) 0.283 ======================= Grid point 59 (18/22) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -12.081 -2.692 5.903) 13.713 1.427 ( 6.974 1.852 2.975) 7.805 1.517 ( -13.437 6.625 8.678) 17.313 1.601 ( -9.156 -3.777 -6.329) 11.754 1.762 ( 3.551 1.620 -9.574) 10.339 1.831 ( 0.401 7.636 -6.412) 9.979 1.896 ( 12.920 7.899 1.657) 15.234 1.999 ( -2.161 -1.165 1.886) 3.096 2.088 ( 9.770 4.117 -6.221) 12.292 2.115 ( -2.802 -2.406 -2.357) 4.382 2.177 ( 0.821 -1.487 -0.678) 1.829 2.188 ( -4.410 -0.937 -1.617) 4.789 2.222 ( 3.378 -1.810 -1.967) 4.308 2.252 ( -0.152 -3.325 -3.848) 5.087 2.280 ( -3.765 1.156 0.121) 3.940 2.331 ( -3.089 2.084 -2.609) 4.549 2.404 ( -4.789 -2.547 -0.339) 5.435 2.443 ( -2.064 -3.151 1.290) 3.982 2.505 ( 3.069 -3.903 7.913) 9.341 2.536 ( 5.447 3.724 2.943) 7.225 2.568 ( 4.404 0.559 2.188) 4.949 2.586 ( 3.005 -3.890 1.387) 5.107 2.634 ( 2.804 -3.201 1.002) 4.371 2.674 ( 4.360 2.361 8.328) 9.692 2.728 ( 9.531 5.905 5.558) 12.514 2.760 ( 5.132 -1.190 4.542) 6.956 2.815 ( -0.900 0.036 6.538) 6.599 2.844 ( 5.237 4.602 2.364) 7.361 2.901 ( 2.360 -2.152 2.134) 3.842 2.936 ( 1.663 1.073 3.248) 3.804 2.948 ( 0.810 8.131 -1.760) 8.359 2.996 ( -1.364 -1.154 -4.626) 4.959 3.034 ( -1.845 1.204 1.148) 2.485 3.055 ( -1.026 -6.725 0.410) 6.815 3.133 ( 2.779 -1.292 -3.335) 4.529 3.184 ( -5.408 2.770 -2.926) 6.744 3.217 ( -0.433 -4.979 -7.727) 9.203 3.299 ( -11.275 -0.326 -5.628) 12.606 3.318 ( -11.581 -2.973 -3.869) 12.567 3.370 ( -20.758 6.836 -12.335) 25.095 3.578 ( -0.711 6.624 1.043) 6.743 3.612 ( -0.386 6.044 -1.940) 6.359 3.681 ( 3.774 6.667 1.157) 7.748 3.723 ( 3.577 7.037 1.176) 7.981 3.740 ( 3.868 1.356 3.893) 5.653 3.807 ( -4.672 1.278 0.194) 4.848 3.836 ( -1.876 -0.243 2.735) 3.325 3.861 ( -0.726 0.154 0.632) 0.974 3.914 ( 3.886 1.264 -0.021) 4.087 3.955 ( 6.005 0.974 0.370) 6.095 4.004 ( 4.657 1.057 3.363) 5.840 4.059 ( 3.073 0.190 -1.718) 3.526 4.114 ( 1.098 2.364 2.428) 3.563 4.144 ( 2.973 0.012 0.758) 3.068 4.181 ( 3.685 -0.314 -2.432) 4.426 4.192 ( -0.795 3.141 -2.165) 3.897 4.273 ( 0.736 -1.445 1.145) 1.985 4.290 ( 1.294 1.016 0.788) 1.824 4.362 ( -3.437 -1.085 2.044) 4.143 4.393 ( -1.755 0.691 -0.182) 1.895 4.434 ( 0.128 -3.342 1.663) 3.735 4.474 ( -2.390 -5.562 1.942) 6.357 4.506 ( -2.051 -7.668 -2.421) 8.299 4.564 ( -1.336 -4.043 -1.263) 4.442 4.610 ( 4.436 -4.846 0.858) 6.626 4.654 ( 1.023 -2.942 -1.386) 3.409 4.860 ( -2.054 -8.986 0.768) 9.250 4.891 ( -2.344 -8.295 -1.185) 8.701 5.061 ( 0.049 0.649 0.153) 0.669 5.090 ( -0.845 0.986 -0.080) 1.301 5.338 ( 0.676 9.360 0.268) 9.388 5.350 ( 0.898 9.229 -0.598) 9.292 5.572 ( -0.475 -1.395 0.016) 1.473 5.596 ( -0.791 -1.043 1.707) 2.151 5.629 ( 0.424 -1.300 -0.023) 1.367 5.645 ( 0.185 -0.550 -1.477) 1.587 5.854 ( -0.857 -0.790 2.323) 2.600 5.914 ( 0.955 1.582 -1.166) 2.185 5.954 ( -0.264 -0.372 -0.579) 0.737 5.981 ( 0.821 -0.556 0.596) 1.157 6.013 ( -2.432 -2.472 1.865) 3.937 6.075 ( 0.048 -2.991 -2.900) 4.166 6.177 ( -0.200 -2.561 1.916) 3.205 6.200 ( 1.006 -0.235 -0.315) 1.080 6.232 ( -0.662 1.909 1.469) 2.498 6.276 ( -2.030 0.215 -0.589) 2.125 6.312 ( 1.261 1.366 -3.785) 4.217 6.320 ( -1.375 0.219 -2.889) 3.207 6.373 ( 0.263 0.931 -3.321) 3.459 6.443 ( 2.661 2.363 0.629) 3.614 6.483 ( 2.523 -0.615 -0.553) 2.655 6.495 ( -2.471 -0.456 -0.058) 2.513 6.533 ( -3.225 -1.853 -0.400) 3.741 6.571 ( 0.321 -3.547 -1.038) 3.710 6.621 ( -2.103 -2.545 1.587) 3.663 6.656 ( 0.079 -0.372 1.017) 1.086 6.671 ( -1.388 -2.367 2.087) 3.447 6.697 ( -1.297 -0.945 -0.237) 1.622 6.705 ( 3.397 1.028 0.421) 3.574 6.745 ( 3.577 0.419 0.325) 3.616 6.756 ( 1.193 -3.092 -1.797) 3.770 6.769 ( 0.464 1.205 -1.862) 2.266 6.817 ( -1.961 2.462 3.655) 4.823 6.831 ( 0.989 -3.392 -1.085) 3.696 6.854 ( 0.981 2.917 3.477) 4.644 6.888 ( -0.621 -2.667 1.198) 2.989 6.910 ( -1.712 0.099 -1.688) 2.406 6.943 ( -2.979 2.819 -0.538) 4.137 6.975 ( 3.139 0.807 0.105) 3.243 6.987 ( -0.214 -5.663 -0.409) 5.682 7.005 ( 0.456 0.851 1.358) 1.666 7.072 ( 0.194 -2.977 1.161) 3.201 7.100 ( 1.229 2.602 -2.142) 3.587 7.114 ( -0.661 -0.169 -2.491) 2.583 7.157 ( 1.506 0.130 -1.365) 2.037 7.177 ( -2.240 -3.687 1.044) 4.438 7.205 ( -1.940 -1.380 0.610) 2.457 7.240 ( 1.884 3.173 -0.706) 3.757 7.266 ( -0.179 0.130 3.146) 3.153 7.296 ( 0.650 3.482 1.856) 3.999 7.357 ( 3.296 2.852 2.380) 4.966 7.416 ( -2.132 1.748 1.612) 3.194 7.431 ( -1.919 3.330 2.811) 4.761 7.476 ( 0.610 1.813 1.887) 2.687 7.516 ( 1.039 5.549 -0.521) 5.670 7.549 ( 4.552 0.120 -0.346) 4.567 7.571 ( -2.545 0.562 3.067) 4.025 7.576 ( -0.570 0.680 4.181) 4.274 7.651 ( 0.750 0.339 -0.390) 0.911 7.686 ( -4.753 0.286 -2.584) 5.417 7.734 ( -0.771 -1.685 -5.031) 5.361 7.801 ( 1.946 1.189 -4.993) 5.489 7.825 ( -2.313 -3.592 -4.016) 5.864 7.858 ( -0.200 -0.583 -1.474) 1.597 7.884 ( -1.284 1.865 0.289) 2.283 7.930 ( -1.020 1.388 0.312) 1.751 7.992 ( -0.822 -2.315 0.101) 2.458 8.015 ( -2.147 -0.452 -0.097) 2.197 8.078 ( 2.006 -3.571 1.247) 4.281 8.115 ( 1.098 -4.479 -0.066) 4.613 8.128 ( -0.286 -3.061 0.415) 3.102 8.153 ( 0.768 -3.593 -1.091) 3.833 8.173 ( 1.404 -1.081 1.089) 2.080 8.210 ( -1.111 0.041 0.381) 1.175 8.247 ( 3.087 -0.985 -0.061) 3.241 8.280 ( 0.452 1.751 0.584) 1.900 8.286 ( 1.507 0.060 -1.538) 2.154 8.336 ( 1.620 -1.190 0.814) 2.169 8.372 ( 0.996 -0.699 0.968) 1.555 8.392 ( -0.827 0.717 -0.697) 1.297 8.399 ( -0.285 0.398 1.808) 1.873 8.447 ( 1.779 2.613 -0.442) 3.192 8.466 ( 0.078 -0.627 -0.391) 0.743 8.485 ( -1.106 3.002 0.025) 3.199 8.489 ( -1.800 1.594 0.037) 2.405 8.515 ( -0.752 1.051 0.500) 1.386 8.628 ( -0.398 -0.697 -0.259) 0.843 8.637 ( 0.288 -0.062 -0.326) 0.440 9.063 ( 2.034 0.212 0.883) 2.228 9.067 ( -2.158 0.375 0.914) 2.373 9.088 ( -4.364 0.895 -0.780) 4.522 9.094 ( 4.446 0.903 -1.109) 4.670 9.393 ( 1.277 -1.506 -0.103) 1.977 9.398 ( 0.306 -2.057 -0.021) 2.080 9.425 ( -0.510 0.218 -0.053) 0.557 9.437 ( -0.692 -0.014 0.161) 0.711 10.479 ( -0.239 -0.160 -0.094) 0.303 10.487 ( -0.505 -0.104 0.000) 0.516 10.500 ( 0.305 0.646 -0.072) 0.718 10.505 ( 0.670 0.616 0.046) 0.911 10.551 ( -0.086 -0.591 -0.085) 0.603 10.557 ( -0.021 -0.468 0.078) 0.475 10.593 ( -0.004 -0.608 -0.129) 0.622 10.607 ( -0.079 -0.192 0.205) 0.292 ======================= Grid point 61 (19/22) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -15.995 5.410 10.222) 19.738 1.236 ( -13.501 11.369 16.157) 23.929 1.338 ( -9.459 1.487 -14.638) 17.492 1.634 ( -6.599 8.093 -17.352) 20.251 1.774 ( 9.935 0.244 1.841) 10.107 1.875 ( 5.028 -2.342 -1.413) 5.724 1.933 ( -0.011 -3.997 5.474) 6.778 2.068 ( -0.391 -1.319 -4.910) 5.099 2.093 ( 0.208 -3.821 1.518) 4.117 2.159 ( 2.185 -1.435 -2.636) 3.712 2.206 ( -6.511 0.627 3.342) 7.346 2.266 ( -1.849 -3.518 -1.397) 4.213 2.283 ( 3.263 1.948 2.069) 4.327 2.297 ( -1.382 2.290 4.404) 5.152 2.331 ( 5.835 -0.367 -2.252) 6.265 2.338 ( -7.732 1.132 5.185) 9.378 2.359 ( 0.789 4.042 1.570) 4.408 2.414 ( 6.211 1.463 0.298) 6.388 2.501 ( 8.937 4.320 -2.758) 10.303 2.513 ( 1.432 2.537 3.594) 4.626 2.563 ( -0.022 -1.060 0.731) 1.288 2.603 ( -0.613 -1.239 2.118) 2.529 2.622 ( -0.303 0.843 1.004) 1.346 2.661 ( -4.313 2.502 7.854) 9.303 2.703 ( -2.517 2.421 1.157) 3.679 2.729 ( -7.498 0.774 -3.270) 8.217 2.749 ( -4.843 1.481 -3.299) 6.045 2.860 ( -6.656 -8.219 -2.444) 10.855 2.884 ( -11.162 3.506 -7.213) 13.744 2.919 ( 2.483 -3.473 2.419) 4.907 2.942 ( -5.072 0.874 -1.969) 5.511 2.976 ( -2.450 -1.487 -0.162) 2.871 3.000 ( -3.874 2.006 1.556) 4.632 3.050 ( -8.349 -5.602 -2.515) 10.364 3.083 ( -2.432 -6.452 3.137) 7.575 3.143 ( -0.469 3.769 -2.324) 4.453 3.155 ( 5.592 4.520 -3.471) 7.984 3.238 ( 6.283 0.133 -7.126) 9.501 3.309 ( 15.635 3.447 5.678) 16.988 3.480 ( 10.039 2.385 -5.663) 11.771 3.535 ( -2.212 6.974 -2.253) 7.655 3.552 ( -2.851 3.884 -2.120) 5.264 3.695 ( -1.347 0.181 3.911) 4.140 3.707 ( -2.163 0.953 3.749) 4.432 3.775 ( -5.514 0.923 1.064) 5.691 3.785 ( -5.672 0.115 0.219) 5.677 3.808 ( 4.167 0.636 3.322) 5.367 3.883 ( 7.270 -0.056 -2.364) 7.645 3.977 ( 4.238 3.091 0.094) 5.247 4.008 ( 4.254 4.269 0.205) 6.030 4.096 ( 1.644 0.049 -0.055) 1.645 4.106 ( 1.422 1.666 1.406) 2.602 4.133 ( 1.974 4.229 3.162) 5.637 4.190 ( -1.335 -1.099 -0.452) 1.787 4.212 ( 0.471 -3.229 -0.353) 3.282 4.261 ( 3.553 -0.570 2.719) 4.510 4.318 ( 2.820 -0.169 -1.735) 3.315 4.341 ( 2.082 -1.312 -0.610) 2.535 4.365 ( 2.599 1.261 -0.018) 2.889 4.370 ( -1.083 -4.200 2.242) 4.882 4.409 ( -1.299 -3.465 1.047) 3.846 4.429 ( 1.199 -1.770 -0.555) 2.208 4.462 ( -1.713 -3.145 -0.985) 3.715 4.503 ( -3.706 -5.070 -1.377) 6.430 4.568 ( -6.568 -1.615 -0.006) 6.763 4.604 ( -5.592 -3.105 -1.555) 6.582 4.913 ( 5.917 -7.502 -0.423) 9.564 4.945 ( 6.762 -8.047 0.216) 10.513 5.036 ( -2.720 2.224 -0.399) 3.536 5.059 ( -2.242 2.986 0.133) 3.736 5.334 ( -1.154 7.429 -0.109) 7.519 5.356 ( -0.586 7.042 -0.135) 7.068 5.564 ( 0.186 -1.034 1.699) 1.998 5.598 ( 0.729 -1.340 -0.233) 1.543 5.624 ( -0.554 -1.025 -1.121) 1.617 5.659 ( 0.943 -1.230 0.209) 1.564 5.841 ( -0.175 0.123 0.672) 0.705 5.909 ( -1.608 0.680 -0.946) 1.986 5.928 ( -0.839 -0.265 1.050) 1.370 5.996 ( 0.316 0.166 2.771) 2.793 6.020 ( 2.430 -2.318 -0.736) 3.438 6.090 ( 1.451 -0.501 -3.050) 3.414 6.152 ( -1.337 -1.305 0.321) 1.896 6.197 ( -0.519 -2.726 0.582) 2.835 6.255 ( 3.283 -0.652 -0.123) 3.349 6.284 ( 1.154 1.314 -0.125) 1.753 6.316 ( 0.836 -2.052 -2.954) 3.692 6.354 ( 2.826 2.153 -2.488) 4.337 6.391 ( 1.051 1.069 -1.395) 2.048 6.406 ( -4.697 -0.898 -1.454) 4.998 6.497 ( -1.279 -0.154 0.808) 1.521 6.499 ( 2.268 4.556 0.653) 5.131 6.548 ( -1.857 0.171 -0.115) 1.868 6.575 ( 1.490 -2.495 0.869) 3.033 6.601 ( 1.823 -1.553 -1.003) 2.596 6.658 ( 1.083 -1.813 2.068) 2.956 6.674 ( 0.290 -2.208 0.755) 2.352 6.700 ( 1.171 -0.758 -0.823) 1.619 6.709 ( 2.366 -1.191 -0.820) 2.773 6.768 ( 0.438 -3.788 0.034) 3.813 6.794 ( 0.830 0.759 -0.029) 1.125 6.796 ( 0.373 2.692 2.693) 3.826 6.834 ( 0.056 0.698 0.970) 1.196 6.835 ( 3.767 0.350 -0.202) 3.788 6.850 ( -1.918 -0.820 -0.812) 2.238 6.886 ( 0.644 -2.529 -1.680) 3.104 6.912 ( 0.882 1.762 1.386) 2.409 6.943 ( 3.352 2.210 -0.114) 4.017 6.983 ( 0.056 -3.194 1.055) 3.364 6.999 ( -0.114 -0.950 3.273) 3.410 7.033 ( 1.376 -3.423 -1.943) 4.169 7.079 ( -0.525 0.354 -0.284) 0.694 7.081 ( -0.944 -1.840 -1.134) 2.358 7.112 ( -0.325 0.063 -2.481) 2.503 7.147 ( -0.655 -4.444 1.249) 4.663 7.167 ( -0.246 -0.254 -1.289) 1.337 7.186 ( 0.083 1.156 0.428) 1.236 7.233 ( -2.059 -1.235 1.432) 2.796 7.254 ( -1.853 1.849 4.107) 4.870 7.291 ( -0.944 4.489 -0.710) 4.642 7.360 ( -3.527 2.905 0.496) 4.596 7.369 ( -3.529 -0.663 -1.705) 3.975 7.414 ( -1.105 2.973 2.822) 4.245 7.437 ( -1.319 2.981 1.482) 3.581 7.487 ( -2.566 -0.346 4.092) 4.842 7.512 ( -1.977 7.179 -3.036) 8.042 7.564 ( -3.674 3.229 -1.508) 5.119 7.596 ( -0.964 -0.190 2.650) 2.826 7.644 ( 2.949 1.075 -0.142) 3.142 7.675 ( 1.512 2.934 0.646) 3.363 7.758 ( -0.339 0.300 0.551) 0.713 7.781 ( 0.227 0.546 -4.544) 4.583 7.799 ( -2.728 2.166 0.063) 3.484 7.881 ( 0.547 1.501 1.047) 1.910 7.912 ( 1.942 -1.289 0.102) 2.333 7.916 ( 0.747 -2.740 -3.055) 4.171 7.973 ( -0.252 0.204 -1.016) 1.067 7.987 ( 0.185 -3.973 -2.036) 4.468 8.087 ( -1.315 -2.037 1.761) 2.997 8.097 ( 0.030 -2.429 2.025) 3.162 8.153 ( 1.958 -4.227 -1.775) 4.985 8.156 ( 0.697 -3.761 -1.572) 4.136 8.213 ( 0.336 -0.855 2.215) 2.398 8.232 ( 3.784 -1.674 0.035) 4.138 8.258 ( 1.129 -1.238 -0.633) 1.791 8.276 ( -1.645 1.624 -1.141) 2.578 8.330 ( -0.527 -1.644 1.776) 2.476 8.364 ( 2.295 0.763 -0.636) 2.501 8.385 ( 1.908 0.354 1.366) 2.373 8.401 ( -0.262 1.045 1.040) 1.497 8.425 ( 0.004 -0.699 -0.948) 1.177 8.447 ( 1.276 -0.905 0.438) 1.624 8.473 ( -0.595 2.448 -0.643) 2.600 8.479 ( 1.426 0.659 -0.527) 1.657 8.494 ( 0.530 0.762 0.327) 0.984 8.497 ( 0.515 0.097 -0.092) 0.532 8.624 ( -0.009 -0.680 0.197) 0.708 8.651 ( 1.143 -0.103 -0.777) 1.386 8.950 ( -5.588 1.848 0.961) 5.964 8.976 ( -4.957 1.827 -0.850) 5.351 9.183 ( 5.483 -0.976 0.425) 5.585 9.204 ( 5.313 -0.616 -0.812) 5.410 9.383 ( -1.310 -0.956 -0.043) 1.623 9.391 ( -1.484 -1.716 0.084) 2.270 9.430 ( 0.653 -0.125 0.349) 0.751 9.440 ( 0.774 0.243 -0.285) 0.860 10.473 ( -0.335 0.005 -0.061) 0.341 10.478 ( -0.295 0.179 0.051) 0.349 10.500 ( -0.358 0.612 -0.151) 0.725 10.516 ( 0.174 0.124 0.044) 0.218 10.545 ( -0.294 -0.498 -0.141) 0.595 10.555 ( -0.148 -0.318 0.106) 0.367 10.591 ( -0.192 -0.399 -0.074) 0.449 10.605 ( -0.186 0.121 0.089) 0.239 ======================= Grid point 65 (20/22) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 13.996 9.811 5.309) 17.898 1.455 ( 7.647 3.070 -10.090) 13.027 1.530 ( 17.862 5.145 12.991) 22.678 1.719 ( -4.794 -2.625 -2.732) 6.111 1.818 ( -4.672 5.302 -0.314) 7.074 1.827 ( 10.214 1.868 -10.076) 14.468 1.951 ( 7.741 -2.139 1.700) 8.209 2.007 ( -7.326 4.369 0.262) 8.534 2.097 ( -4.589 0.443 -1.624) 4.888 2.130 ( -4.126 4.673 -2.356) 6.664 2.132 ( -1.374 0.377 2.203) 2.624 2.179 ( 3.666 -1.882 -3.711) 5.545 2.234 ( -4.612 -0.274 -2.816) 5.410 2.254 ( 1.969 -5.314 -1.414) 5.840 2.292 ( -0.364 -5.175 -4.598) 6.932 2.334 ( -4.048 -7.673 2.462) 9.018 2.438 ( -3.188 -6.321 0.345) 7.088 2.469 ( -8.003 0.419 -0.391) 8.024 2.532 ( 0.418 0.511 2.842) 2.917 2.542 ( -1.514 -0.451 1.195) 1.981 2.579 ( -5.403 -0.301 1.564) 5.633 2.591 ( -1.322 1.633 1.044) 2.346 2.610 ( -6.986 -0.957 0.469) 7.066 2.621 ( -4.061 -1.962 -0.051) 4.510 2.667 ( -1.477 12.846 2.073) 13.095 2.677 ( 3.705 -12.815 -0.629) 13.355 2.718 ( 3.437 12.482 7.570) 14.997 2.742 ( -1.135 -0.015 7.251) 7.340 2.794 ( 0.702 3.826 8.156) 9.036 2.916 ( 1.335 2.785 8.377) 8.928 2.973 ( -0.489 -4.604 2.016) 5.049 3.008 ( 7.014 11.326 -4.503) 14.063 3.029 ( -2.150 -4.606 -4.561) 6.829 3.093 ( 5.072 8.004 -6.343) 11.403 3.111 ( 4.052 0.837 -0.580) 4.178 3.159 ( 8.926 13.032 -7.570) 17.516 3.318 ( 1.810 -4.516 -1.225) 5.017 3.381 ( 5.795 -1.159 -11.110) 12.583 3.471 ( 13.163 -10.194 4.644) 17.284 3.594 ( 10.128 -6.884 -4.045) 12.897 3.623 ( 4.082 2.140 0.882) 4.693 3.670 ( 6.511 0.778 -2.300) 6.949 3.726 ( -0.655 6.357 1.156) 6.494 3.756 ( -3.294 4.061 -0.246) 5.234 3.770 ( 5.121 0.972 4.029) 6.588 3.804 ( 1.540 3.623 2.356) 4.588 3.847 ( -1.704 1.272 0.998) 2.349 3.884 ( -4.385 3.576 1.168) 5.778 3.898 ( 1.527 -0.529 1.888) 2.485 3.971 ( -10.501 3.955 -4.925) 12.255 4.070 ( 0.505 -0.779 0.333) 0.986 4.082 ( -2.659 1.609 -1.502) 3.452 4.120 ( 0.133 -0.349 -0.237) 0.442 4.140 ( -8.508 6.296 3.277) 11.080 4.188 ( -5.904 -0.405 1.462) 6.096 4.226 ( -0.225 -0.678 0.217) 0.747 4.253 ( -4.385 -6.719 1.156) 8.106 4.294 ( 1.353 -2.350 -0.070) 2.712 4.338 ( -0.789 -8.693 -2.885) 9.193 4.343 ( -1.985 -7.363 1.779) 7.831 4.380 ( -1.169 -0.082 0.126) 1.179 4.434 ( 0.710 -5.207 0.437) 5.273 4.441 ( 0.986 1.019 0.126) 1.423 4.483 ( 2.563 0.627 0.328) 2.659 4.552 ( -1.078 4.634 -0.659) 4.803 4.554 ( -0.237 5.149 -1.143) 5.280 4.793 ( -5.021 -8.203 -0.326) 9.624 4.814 ( -5.375 -7.447 0.153) 9.185 5.060 ( 0.041 -0.091 -0.262) 0.280 5.083 ( -0.563 -1.019 0.367) 1.221 5.448 ( 4.036 4.598 -0.197) 6.121 5.469 ( 4.218 5.650 0.161) 7.053 5.546 ( -0.715 -1.460 1.987) 2.567 5.581 ( 0.017 -1.491 0.633) 1.620 5.611 ( -0.436 -0.049 -2.025) 2.072 5.635 ( -0.722 -0.478 -0.332) 0.927 5.850 ( 0.502 -0.261 1.552) 1.652 5.905 ( -0.819 -0.184 2.760) 2.885 5.932 ( 1.571 2.642 -1.247) 3.317 6.003 ( 0.126 -0.942 -2.026) 2.238 6.011 ( 0.575 -1.867 1.281) 2.336 6.052 ( -3.218 -0.868 -0.846) 3.439 6.170 ( -0.269 2.183 0.694) 2.306 6.201 ( 4.838 -0.697 0.767) 4.948 6.233 ( -1.750 -0.181 -2.027) 2.684 6.273 ( -0.219 0.218 -3.243) 3.257 6.320 ( 2.447 -2.313 -1.116) 3.547 6.364 ( 0.054 -2.366 -3.653) 4.352 6.393 ( -2.236 0.162 -2.251) 3.177 6.403 ( -0.765 0.441 -0.850) 1.226 6.467 ( -4.643 1.228 -0.087) 4.804 6.517 ( -0.959 -2.836 -1.050) 3.172 6.538 ( -2.589 -2.535 0.307) 3.637 6.565 ( 1.894 -3.611 1.697) 4.417 6.577 ( -1.601 0.540 0.610) 1.797 6.613 ( -1.304 -4.482 -0.560) 4.702 6.633 ( -0.209 -0.220 1.036) 1.079 6.652 ( -2.085 -0.039 -0.744) 2.215 6.698 ( -0.798 -0.122 1.216) 1.460 6.724 ( -1.147 -0.626 0.243) 1.329 6.760 ( -2.741 1.620 -0.758) 3.273 6.783 ( -2.037 -0.676 1.252) 2.484 6.818 ( -0.273 0.436 -1.324) 1.420 6.850 ( -2.623 -2.156 -0.520) 3.435 6.859 ( 0.926 -0.881 2.497) 2.805 6.898 ( 0.960 -1.008 5.186) 5.370 6.911 ( 1.301 -0.480 -0.667) 1.539 6.942 ( -1.770 1.253 1.755) 2.790 6.962 ( -0.710 -0.500 0.425) 0.967 6.978 ( 0.428 -1.513 -0.024) 1.573 7.006 ( 2.083 1.656 3.158) 4.130 7.050 ( -0.418 2.403 2.510) 3.500 7.109 ( 1.825 0.143 -3.114) 3.613 7.119 ( 0.169 0.860 0.116) 0.884 7.149 ( 1.584 -0.419 -0.523) 1.720 7.180 ( 1.035 0.726 -1.895) 2.278 7.214 ( 0.724 -0.328 -0.357) 0.871 7.244 ( 2.071 1.124 1.513) 2.801 7.283 ( 0.626 3.165 0.871) 3.342 7.339 ( 0.689 2.747 -0.423) 2.863 7.375 ( 1.460 2.269 -1.061) 2.899 7.412 ( 1.943 0.095 1.911) 2.727 7.455 ( 3.738 1.971 -0.055) 4.226 7.469 ( -1.142 -2.014 4.822) 5.349 7.504 ( 2.339 2.868 3.628) 5.183 7.536 ( -0.912 1.670 6.276) 6.558 7.582 ( 1.091 1.518 -2.913) 3.462 7.627 ( -0.521 0.571 -4.176) 4.247 7.656 ( -2.367 -0.084 -1.076) 2.602 7.712 ( -0.820 -2.188 -2.682) 3.557 7.750 ( 0.737 -1.893 -6.512) 6.822 7.792 ( -2.493 -3.131 -2.007) 4.478 7.852 ( -2.106 -3.163 -7.179) 8.123 7.880 ( 1.955 -1.771 1.837) 3.214 7.901 ( 0.795 0.289 1.182) 1.454 7.922 ( -0.292 -0.873 0.932) 1.310 7.939 ( 4.588 -0.423 0.700) 4.660 8.003 ( 1.576 1.604 -0.211) 2.259 8.037 ( -1.957 0.910 3.000) 3.696 8.057 ( -1.830 1.345 0.815) 2.412 8.097 ( -1.023 -1.601 -1.094) 2.192 8.100 ( -0.828 0.514 -0.934) 1.350 8.177 ( -1.558 0.777 0.596) 1.840 8.197 ( -1.080 -1.596 0.200) 1.937 8.249 ( -0.348 0.054 0.692) 0.776 8.283 ( -1.444 1.392 0.292) 2.026 8.290 ( -0.110 -0.746 0.549) 0.933 8.334 ( -3.038 0.202 -1.173) 3.263 8.365 ( -1.938 -1.484 2.760) 3.684 8.378 ( -1.021 -4.569 2.411) 5.266 8.420 ( -2.379 0.346 -1.951) 3.096 8.456 ( 0.041 -1.455 -0.323) 1.491 8.478 ( 1.646 1.951 -0.776) 2.668 8.518 ( 1.509 1.283 -0.325) 2.007 8.526 ( 2.191 1.975 -0.051) 2.950 8.530 ( 1.528 0.671 -0.020) 1.669 8.619 ( 0.169 -0.399 -0.172) 0.466 8.642 ( -0.633 -0.452 -0.194) 0.801 9.001 ( 3.438 3.569 0.849) 5.028 9.029 ( 3.582 3.377 -0.479) 4.946 9.150 ( -2.656 -3.012 0.315) 4.028 9.173 ( -2.680 -2.432 -0.721) 3.690 9.359 ( -0.913 -0.406 0.201) 1.020 9.364 ( -0.803 -0.107 -0.180) 0.830 9.429 ( -0.093 -0.460 0.180) 0.503 9.440 ( -0.305 -0.641 -0.127) 0.721 10.476 ( 0.219 0.059 -0.105) 0.250 10.484 ( 0.264 -0.152 0.117) 0.326 10.510 ( 0.527 1.007 -0.054) 1.137 10.518 ( 0.155 0.780 -0.025) 0.796 10.540 ( -0.029 -0.323 -0.138) 0.352 10.549 ( -0.228 -0.319 0.121) 0.410 10.583 ( -0.420 -0.456 -0.218) 0.657 10.602 ( -0.381 -0.452 0.264) 0.647 ======================= Grid point 66 (21/22) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -3.683 7.483 0.961) 8.396 1.517 ( 0.453 7.113 -2.390) 7.518 1.624 ( 1.197 4.275 -2.164) 4.939 1.676 ( -7.685 9.545 7.164) 14.195 1.855 ( -2.178 8.302 -2.109) 8.839 1.907 ( 7.880 -1.726 3.451) 8.774 1.983 ( -3.586 6.661 -6.717) 10.116 2.016 ( -1.101 1.382 2.441) 3.014 2.076 ( 10.034 -2.360 0.865) 10.344 2.100 ( -1.252 -2.412 -6.546) 7.088 2.160 ( 2.946 -0.874 -2.218) 3.789 2.186 ( 0.137 4.004 -1.990) 4.474 2.214 ( 2.375 -1.573 -1.966) 3.461 2.228 ( -3.138 -6.880 -0.317) 7.569 2.268 ( -6.265 0.879 -2.322) 6.739 2.301 ( -3.758 1.224 -0.667) 4.008 2.344 ( -0.277 -2.125 -3.175) 3.831 2.368 ( -2.885 -2.349 -3.939) 5.419 2.449 ( 9.297 -3.600 6.056) 11.665 2.521 ( -1.492 -5.884 2.447) 6.545 2.545 ( 0.298 -5.303 0.909) 5.388 2.572 ( 0.377 -5.440 -0.368) 5.465 2.581 ( 0.924 -1.774 -2.127) 2.920 2.593 ( -0.482 -3.225 0.792) 3.356 2.652 ( 5.328 -4.617 1.625) 7.234 2.681 ( -1.449 -12.422 -2.089) 12.680 2.717 ( 1.964 -10.761 2.222) 11.162 2.813 ( 0.017 -6.188 3.229) 6.980 2.899 ( -2.144 -2.729 5.892) 6.839 2.944 ( -1.990 0.523 7.832) 8.097 2.990 ( 2.883 3.342 12.172) 12.947 3.019 ( 0.299 1.710 7.719) 7.912 3.090 ( 13.005 16.662 9.033) 22.986 3.161 ( 0.236 5.632 -7.103) 9.068 3.220 ( -12.839 14.194 0.850) 19.158 3.290 ( -1.583 3.077 -3.527) 4.941 3.316 ( 5.736 11.893 -9.506) 16.269 3.389 ( -5.646 3.445 -14.597) 16.025 3.421 ( -0.461 15.726 -2.249) 15.893 3.571 ( -19.155 9.374 -9.318) 23.273 3.666 ( -0.186 3.813 -0.643) 3.871 3.679 ( -1.856 2.658 -0.671) 3.310 3.764 ( 5.601 -0.877 1.408) 5.842 3.770 ( 3.900 0.466 1.797) 4.319 3.782 ( 1.693 -0.372 0.580) 1.828 3.826 ( 2.273 4.697 1.376) 5.396 3.877 ( -0.145 -2.110 1.027) 2.352 3.887 ( 3.577 4.083 0.588) 5.460 3.928 ( -3.517 0.546 3.200) 4.786 3.960 ( -2.074 2.754 -0.845) 3.549 4.032 ( 9.279 -2.009 1.601) 9.628 4.061 ( 0.040 0.432 0.512) 0.671 4.110 ( 4.073 -4.425 -0.201) 6.017 4.127 ( 0.705 -0.810 0.614) 1.237 4.136 ( -0.983 -5.790 1.116) 5.978 4.195 ( 4.615 -5.254 -0.186) 6.996 4.231 ( -0.530 -3.919 -0.494) 3.986 4.276 ( -4.136 -8.033 -0.951) 9.085 4.285 ( -3.533 -1.298 1.573) 4.079 4.295 ( -1.124 -5.410 -2.277) 5.976 4.350 ( -1.405 -1.283 0.481) 1.963 4.431 ( -0.911 -3.673 0.102) 3.785 4.461 ( -1.060 3.145 -0.221) 3.326 4.498 ( -0.632 2.157 0.580) 2.322 4.584 ( 3.696 1.249 1.900) 4.340 4.628 ( 4.869 0.522 -1.787) 5.213 4.698 ( -4.116 -7.214 0.613) 8.329 4.742 ( -1.662 -6.705 -0.921) 6.969 5.053 ( -0.161 -1.515 0.299) 1.552 5.069 ( -0.016 -2.960 -0.007) 2.960 5.487 ( 0.335 5.082 0.238) 5.099 5.505 ( 0.192 5.263 1.342) 5.435 5.551 ( 0.891 0.004 0.140) 0.902 5.576 ( -2.022 -0.114 1.280) 2.396 5.606 ( 0.794 -0.769 -1.151) 1.596 5.631 ( -0.117 -0.770 -1.504) 1.693 5.851 ( -0.254 0.381 2.303) 2.348 5.906 ( 0.256 -1.028 1.844) 2.127 5.964 ( 1.633 1.876 0.459) 2.529 5.988 ( -2.328 0.873 -0.560) 2.548 6.003 ( -0.390 0.093 -1.686) 1.733 6.033 ( 1.108 -2.703 -0.499) 2.964 6.177 ( 0.947 3.977 0.686) 4.145 6.221 ( 0.680 0.730 -3.503) 3.642 6.260 ( -3.681 0.769 0.384) 3.780 6.267 ( -1.886 0.005 -1.859) 2.648 6.290 ( 1.592 -0.213 -0.336) 1.641 6.354 ( -2.146 0.834 -3.488) 4.179 6.386 ( 1.207 -0.175 -3.231) 3.454 6.416 ( 2.469 -3.360 -1.097) 4.311 6.435 ( 1.941 -5.365 -0.913) 5.778 6.476 ( -1.205 -2.069 -1.381) 2.764 6.504 ( 0.230 0.326 0.135) 0.422 6.549 ( 0.330 0.725 -0.039) 0.797 6.560 ( -2.104 -3.125 0.177) 3.771 6.604 ( -0.513 -3.668 0.635) 3.758 6.634 ( -0.516 -1.521 0.312) 1.636 6.671 ( -0.591 -1.989 2.822) 3.503 6.694 ( 1.822 0.455 1.712) 2.541 6.704 ( 0.646 -1.140 0.817) 1.544 6.748 ( 0.942 -3.105 0.372) 3.266 6.785 ( 2.194 1.699 -3.399) 4.388 6.796 ( -1.002 -1.736 -0.240) 2.019 6.823 ( 0.137 -1.564 -0.541) 1.660 6.854 ( -1.327 -0.823 1.282) 2.021 6.904 ( -1.099 -0.498 2.872) 3.115 6.919 ( 0.070 0.126 5.372) 5.373 6.931 ( 0.625 0.077 1.735) 1.846 6.962 ( 1.003 1.915 -1.166) 2.456 6.984 ( -1.268 -0.439 0.504) 1.433 7.029 ( -0.763 1.224 5.706) 5.885 7.068 ( 2.712 3.771 0.400) 4.662 7.110 ( -2.000 -0.129 1.095) 2.284 7.135 ( 1.099 1.048 -1.030) 1.835 7.154 ( -1.380 0.696 -0.746) 1.716 7.190 ( -0.421 1.797 -3.248) 3.735 7.202 ( 0.157 0.216 -0.336) 0.429 7.263 ( -0.868 -0.503 4.461) 4.572 7.303 ( 1.586 3.598 -0.489) 3.962 7.357 ( 0.452 1.984 1.145) 2.334 7.381 ( -0.007 1.673 0.125) 1.678 7.439 ( -0.861 -1.412 3.961) 4.293 7.454 ( -0.416 -1.035 -0.662) 1.297 7.470 ( 0.054 2.173 1.112) 2.441 7.560 ( -1.753 -1.668 3.335) 4.120 7.562 ( 0.675 -1.005 1.979) 2.320 7.574 ( 1.634 1.711 -2.773) 3.646 7.619 ( 5.039 1.758 0.117) 5.338 7.645 ( -4.612 -2.206 -1.837) 5.433 7.665 ( 1.630 -4.326 -3.400) 5.739 7.735 ( -1.493 3.126 -7.313) 8.092 7.782 ( -2.785 0.010 -4.793) 5.543 7.792 ( 2.417 -0.946 -7.717) 8.141 7.863 ( -0.524 0.338 1.122) 1.284 7.901 ( -0.377 -1.879 0.490) 1.978 7.920 ( -1.195 -2.156 3.671) 4.422 7.977 ( -2.127 1.079 -1.923) 3.064 8.024 ( 0.530 2.068 0.677) 2.240 8.050 ( 0.454 0.968 1.521) 1.859 8.060 ( 2.353 -0.051 0.214) 2.363 8.092 ( -1.045 -0.962 2.001) 2.454 8.107 ( 0.404 -1.172 -0.756) 1.452 8.175 ( 0.274 1.147 1.898) 2.235 8.201 ( 0.006 0.201 0.247) 0.319 8.240 ( 0.997 0.527 1.247) 1.681 8.272 ( 0.856 -0.730 -1.289) 1.711 8.297 ( 0.379 -0.209 1.387) 1.453 8.300 ( 0.154 -2.357 0.694) 2.462 8.340 ( -0.546 -2.421 0.308) 2.501 8.363 ( -0.598 -3.585 3.666) 5.162 8.398 ( 1.455 0.162 -1.704) 2.247 8.436 ( -1.097 -2.546 -2.146) 3.506 8.507 ( 0.423 2.573 -0.117) 2.610 8.532 ( -0.226 1.479 -0.605) 1.614 8.538 ( -0.243 2.152 -0.146) 2.171 8.552 ( 0.045 2.440 -0.086) 2.442 8.619 ( -0.271 0.169 -0.257) 0.410 8.636 ( 0.055 -0.030 0.201) 0.211 9.073 ( 2.988 0.715 1.028) 3.239 9.077 ( -3.130 0.509 0.971) 3.317 9.108 ( -1.561 1.053 -1.042) 2.152 9.112 ( 1.632 0.825 -0.937) 2.055 9.355 ( 0.111 -2.127 -0.075) 2.132 9.361 ( 0.298 -1.698 0.097) 1.726 9.426 ( -0.128 -0.083 -0.100) 0.182 9.433 ( -0.116 -0.207 0.095) 0.256 10.478 ( -0.053 0.002 -0.094) 0.107 10.485 ( -0.118 -0.042 0.093) 0.155 10.519 ( 0.233 1.225 0.025) 1.247 10.522 ( 0.166 1.120 -0.115) 1.138 10.540 ( -0.111 -0.463 -0.047) 0.479 10.547 ( -0.063 -0.484 0.049) 0.491 10.578 ( -0.017 -1.076 -0.220) 1.099 10.596 ( -0.026 -0.868 0.288) 0.915 ======================= Grid point 76 (22/22) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 0.000 -2.339) 2.339 1.614 ( 0.000 0.000 -1.768) 1.768 1.685 ( 0.000 0.000 -3.249) 3.249 1.869 ( 0.000 -0.000 4.179) 4.179 1.869 ( 0.000 0.000 4.179) 4.179 1.882 ( -0.000 0.000 7.698) 7.698 2.023 ( -0.000 0.000 -2.591) 2.591 2.023 ( 0.000 0.000 -2.591) 2.591 2.053 ( 0.000 -0.000 -4.371) 4.371 2.167 ( 0.000 0.000 -2.756) 2.756 2.167 ( 0.000 0.000 -2.756) 2.756 2.179 ( -0.000 -0.000 5.437) 5.437 2.215 ( -0.000 0.000 -3.661) 3.661 2.226 ( -0.000 -0.000 -3.413) 3.413 2.226 ( 0.000 0.000 -3.413) 3.413 2.305 ( 0.000 0.000 -0.511) 0.511 2.305 ( 0.000 0.000 -0.511) 0.511 2.344 ( 0.000 -0.000 -1.334) 1.334 2.417 ( 0.000 -0.000 -2.369) 2.369 2.425 ( 0.000 -0.000 0.780) 0.780 2.460 ( -0.000 -0.000 -1.105) 1.105 2.460 ( 0.000 0.000 -1.105) 1.105 2.518 ( 0.000 0.000 -1.157) 1.157 2.585 ( 0.000 0.000 0.801) 0.801 2.585 ( 0.000 0.000 0.801) 0.801 2.609 ( 0.000 0.000 -1.087) 1.087 2.609 ( -0.000 0.000 -1.087) 1.087 2.680 ( 0.000 0.000 0.246) 0.246 2.885 ( 0.000 0.000 8.660) 8.660 2.957 ( 0.000 0.000 8.108) 8.108 3.027 ( 0.000 0.000 16.745) 16.745 3.027 ( 0.000 0.000 16.745) 16.745 3.206 ( 0.000 0.000 -9.802) 9.802 3.324 ( 0.000 0.000 -6.291) 6.291 3.402 ( 0.000 0.000 -12.858) 12.858 3.402 ( 0.000 0.000 -12.858) 12.858 3.470 ( 0.000 0.000 0.850) 0.850 3.519 ( 0.000 0.000 2.907) 2.907 3.575 ( -0.000 -0.000 6.967) 6.967 3.575 ( 0.000 0.000 6.967) 6.967 3.682 ( 0.000 0.000 3.246) 3.246 3.684 ( 0.000 0.000 3.076) 3.076 3.771 ( 0.000 0.000 -0.315) 0.315 3.788 ( -0.000 0.000 -10.458) 10.458 3.788 ( 0.000 0.000 -10.458) 10.458 3.790 ( 0.000 -0.000 -0.634) 0.634 3.868 ( 0.000 0.000 -7.315) 7.315 3.970 ( 0.000 0.000 -0.054) 0.054 3.983 ( 0.000 0.000 0.778) 0.778 3.985 ( -0.000 -0.000 5.046) 5.046 3.985 ( 0.000 0.000 5.046) 5.046 4.013 ( -0.000 -0.000 2.714) 2.714 4.078 ( -0.000 -0.000 -0.260) 0.260 4.078 ( 0.000 -0.000 -0.260) 0.260 4.095 ( 0.000 0.000 -2.258) 2.258 4.100 ( 0.000 0.000 1.788) 1.788 4.137 ( 0.000 0.000 1.157) 1.157 4.191 ( 0.000 0.000 -3.768) 3.768 4.205 ( 0.000 0.000 1.138) 1.138 4.279 ( 0.000 0.000 -0.066) 0.066 4.358 ( 0.000 0.000 -0.518) 0.518 4.429 ( 0.000 0.000 2.614) 2.614 4.511 ( 0.000 0.000 -1.474) 1.474 4.545 ( -0.000 0.000 0.226) 0.226 4.590 ( 0.000 0.000 2.386) 2.386 4.590 ( 0.000 0.000 2.386) 2.386 4.668 ( 0.000 0.000 -1.816) 1.816 4.668 ( 0.000 0.000 -1.816) 1.816 5.024 ( 0.000 0.000 0.123) 0.123 5.031 ( 0.000 0.000 0.328) 0.328 5.522 ( 0.000 0.000 2.603) 2.603 5.522 ( 0.000 0.000 2.603) 2.603 5.580 ( -0.000 0.000 -0.464) 0.464 5.597 ( 0.000 -0.000 -2.365) 2.365 5.597 ( 0.000 0.000 -2.365) 2.365 5.623 ( -0.000 0.000 0.783) 0.783 5.858 ( 0.000 0.000 2.050) 2.050 5.904 ( 0.000 0.000 2.647) 2.647 5.984 ( 0.000 0.000 0.573) 0.573 5.984 ( 0.000 0.000 0.573) 0.573 6.009 ( 0.000 0.000 -1.420) 1.420 6.009 ( 0.000 0.000 -1.420) 1.420 6.213 ( 0.000 0.000 -8.681) 8.681 6.274 ( 0.000 0.000 -0.411) 0.411 6.274 ( 0.000 -0.000 1.114) 1.114 6.281 ( -0.000 -0.000 1.442) 1.442 6.281 ( 0.000 0.000 1.442) 1.442 6.322 ( 0.000 -0.000 -2.940) 2.940 6.376 ( -0.000 -0.000 -4.069) 4.069 6.380 ( 0.000 -0.000 -2.658) 2.658 6.380 ( 0.000 0.000 -2.658) 2.658 6.436 ( 0.000 0.000 0.233) 0.233 6.523 ( 0.000 0.000 -0.090) 0.090 6.523 ( 0.000 0.000 -0.090) 0.090 6.564 ( 0.000 0.000 -0.265) 0.265 6.564 ( 0.000 0.000 -0.265) 0.265 6.614 ( 0.000 0.000 -0.267) 0.267 6.657 ( 0.000 0.000 4.033) 4.033 6.703 ( -0.000 0.000 1.924) 1.924 6.703 ( 0.000 0.000 1.924) 1.924 6.712 ( 0.000 0.000 1.685) 1.685 6.727 ( 0.000 0.000 -0.414) 0.414 6.806 ( 0.000 0.000 -5.681) 5.681 6.822 ( -0.000 0.000 0.036) 0.036 6.822 ( 0.000 0.000 0.036) 0.036 6.912 ( 0.000 0.000 2.526) 2.526 6.912 ( 0.000 0.000 2.526) 2.526 6.961 ( 0.000 0.000 8.934) 8.934 6.985 ( 0.000 0.000 -1.358) 1.358 6.985 ( 0.000 0.000 -1.358) 1.358 7.033 ( 0.000 -0.000 8.353) 8.353 7.117 ( 0.000 0.000 2.848) 2.848 7.117 ( 0.000 0.000 2.848) 2.848 7.145 ( -0.000 0.000 2.309) 2.309 7.147 ( 0.000 0.000 -2.050) 2.050 7.208 ( 0.000 0.000 -2.704) 2.704 7.208 ( 0.000 0.000 -2.704) 2.704 7.252 ( 0.000 0.000 5.525) 5.525 7.372 ( -0.000 0.000 0.474) 0.474 7.372 ( 0.000 0.000 0.474) 0.474 7.386 ( 0.000 -0.000 -0.840) 0.840 7.399 ( 0.000 -0.000 -2.286) 2.286 7.490 ( 0.000 0.000 -6.495) 6.495 7.499 ( 0.000 -0.000 1.886) 1.886 7.499 ( 0.000 0.000 1.886) 1.886 7.547 ( 0.000 -0.000 -1.020) 1.020 7.605 ( 0.000 -0.000 1.479) 1.479 7.605 ( 0.000 0.000 1.479) 1.479 7.615 ( -0.000 0.000 0.386) 0.386 7.631 ( 0.000 0.000 -5.759) 5.759 7.771 ( 0.000 0.000 -7.359) 7.359 7.771 ( 0.000 0.000 -7.359) 7.359 7.787 ( 0.000 0.000 -3.329) 3.329 7.861 ( 0.000 0.000 -1.072) 1.072 7.875 ( 0.000 0.000 3.018) 3.018 7.895 ( 0.000 0.000 3.767) 3.767 7.991 ( 0.000 0.000 -4.435) 4.435 8.048 ( 0.000 0.000 -1.126) 1.126 8.072 ( 0.000 0.000 1.425) 1.425 8.072 ( 0.000 0.000 1.425) 1.425 8.082 ( 0.000 0.000 6.223) 6.223 8.107 ( 0.000 0.000 -0.254) 0.254 8.207 ( 0.000 0.000 2.142) 2.142 8.240 ( 0.000 0.000 0.515) 0.515 8.245 ( -0.000 -0.000 1.720) 1.720 8.245 ( 0.000 0.000 1.720) 1.720 8.277 ( 0.000 -0.000 -1.381) 1.381 8.285 ( -0.000 0.000 1.069) 1.069 8.285 ( -0.000 0.000 1.069) 1.069 8.331 ( -0.000 0.000 0.547) 0.547 8.399 ( 0.000 0.000 -1.472) 1.472 8.399 ( 0.000 0.000 -1.472) 1.472 8.527 ( 0.000 0.000 -0.401) 0.401 8.542 ( 0.000 0.000 -1.236) 1.236 8.561 ( 0.000 0.000 -0.124) 0.124 8.578 ( 0.000 0.000 0.010) 0.010 8.627 ( 0.000 0.000 -0.174) 0.174 8.637 ( 0.000 0.000 0.391) 0.391 9.082 ( 0.000 0.000 0.969) 0.969 9.082 ( 0.000 0.000 0.969) 0.969 9.121 ( 0.000 0.000 -0.956) 0.956 9.121 ( 0.000 0.000 -0.956) 0.956 9.331 ( 0.000 0.000 -0.101) 0.101 9.341 ( 0.000 0.000 0.215) 0.215 9.425 ( 0.000 0.000 -0.123) 0.123 9.431 ( 0.000 0.000 0.073) 0.073 10.478 ( 0.000 0.000 -0.089) 0.089 10.485 ( 0.000 0.000 0.096) 0.096 10.535 ( 0.000 0.000 -0.017) 0.017 10.535 ( 0.000 0.000 -0.017) 0.017 10.542 ( 0.000 0.000 0.016) 0.016 10.542 ( 0.000 0.000 0.016) 0.016 10.559 ( 0.000 -0.000 -0.374) 0.374 10.584 ( 0.000 0.000 0.355) 0.355 =================== 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 3/18792 10.0 765.913 765.913 487.009 0.000 -0.000 0.000 3/18792 20.0 166.986 166.986 172.267 -0.000 -0.000 0.000 3/18792 30.0 69.155 69.155 77.803 -0.000 -0.000 0.000 3/18792 40.0 38.111 38.111 42.623 -0.000 -0.000 0.000 3/18792 50.0 24.635 24.635 26.790 -0.000 -0.000 0.000 3/18792 60.0 17.557 17.557 18.552 -0.000 -0.000 0.000 3/18792 70.0 13.375 13.375 13.788 -0.000 -0.000 0.000 3/18792 80.0 10.694 10.694 10.803 -0.000 -0.000 0.000 3/18792 90.0 8.868 8.868 8.811 -0.000 -0.000 0.000 3/18792 100.0 7.560 7.560 7.410 -0.000 -0.000 0.000 3/18792 110.0 6.585 6.585 6.384 -0.000 -0.000 0.000 3/18792 120.0 5.835 5.835 5.604 -0.000 -0.000 0.000 3/18792 130.0 5.240 5.240 4.995 -0.000 -0.000 0.000 3/18792 140.0 4.758 4.758 4.506 -0.000 -0.000 0.000 3/18792 150.0 4.360 4.360 4.107 -0.000 -0.000 0.000 3/18792 160.0 4.026 4.026 3.774 -0.000 -0.000 0.000 3/18792 170.0 3.741 3.741 3.493 -0.000 -0.000 0.000 3/18792 180.0 3.496 3.496 3.252 -0.000 -0.000 0.000 3/18792 190.0 3.282 3.282 3.044 -0.000 -0.000 0.000 3/18792 200.0 3.093 3.093 2.861 -0.000 -0.000 0.000 3/18792 210.0 2.926 2.926 2.700 -0.000 -0.000 0.000 3/18792 220.0 2.777 2.777 2.557 -0.000 -0.000 0.000 3/18792 230.0 2.643 2.643 2.429 -0.000 -0.000 0.000 3/18792 240.0 2.521 2.521 2.314 -0.000 -0.000 0.000 3/18792 250.0 2.411 2.411 2.209 -0.000 -0.000 0.000 3/18792 260.0 2.310 2.310 2.114 -0.000 -0.000 0.000 3/18792 270.0 2.218 2.218 2.027 -0.000 -0.000 0.000 3/18792 280.0 2.133 2.133 1.947 -0.000 -0.000 0.000 3/18792 290.0 2.054 2.054 1.873 -0.000 -0.000 0.000 3/18792 300.0 1.981 1.981 1.805 -0.000 -0.000 0.000 3/18792 310.0 1.914 1.914 1.742 -0.000 -0.000 0.000 3/18792 320.0 1.851 1.851 1.683 -0.000 -0.000 0.000 3/18792 330.0 1.792 1.792 1.629 -0.000 -0.000 0.000 3/18792 340.0 1.737 1.737 1.577 -0.000 -0.000 0.000 3/18792 350.0 1.685 1.685 1.529 -0.000 -0.000 0.000 3/18792 360.0 1.636 1.636 1.484 -0.000 -0.000 0.000 3/18792 370.0 1.590 1.590 1.442 -0.000 -0.000 0.000 3/18792 380.0 1.547 1.547 1.402 -0.000 -0.000 0.000 3/18792 390.0 1.506 1.506 1.364 -0.000 -0.000 0.000 3/18792 400.0 1.467 1.467 1.328 -0.000 -0.000 0.000 3/18792 410.0 1.430 1.430 1.294 -0.000 -0.000 0.000 3/18792 420.0 1.395 1.395 1.262 -0.000 -0.000 0.000 3/18792 430.0 1.362 1.362 1.231 -0.000 -0.000 0.000 3/18792 440.0 1.330 1.330 1.202 -0.000 -0.000 0.000 3/18792 450.0 1.300 1.300 1.175 -0.000 -0.000 0.000 3/18792 460.0 1.271 1.271 1.148 -0.000 -0.000 0.000 3/18792 470.0 1.243 1.243 1.123 -0.000 -0.000 0.000 3/18792 480.0 1.217 1.217 1.099 -0.000 -0.000 0.000 3/18792 490.0 1.191 1.191 1.075 -0.000 -0.000 0.000 3/18792 500.0 1.167 1.167 1.053 -0.000 -0.000 0.000 3/18792 510.0 1.144 1.144 1.032 -0.000 -0.000 0.000 3/18792 520.0 1.121 1.121 1.012 -0.000 -0.000 0.000 3/18792 530.0 1.100 1.100 0.992 -0.000 -0.000 0.000 3/18792 540.0 1.079 1.079 0.973 -0.000 -0.000 0.000 3/18792 550.0 1.059 1.059 0.955 -0.000 -0.000 0.000 3/18792 560.0 1.040 1.040 0.938 -0.000 -0.000 0.000 3/18792 570.0 1.022 1.022 0.921 -0.000 -0.000 0.000 3/18792 580.0 1.004 1.004 0.905 -0.000 -0.000 0.000 3/18792 590.0 0.986 0.986 0.889 -0.000 -0.000 0.000 3/18792 600.0 0.970 0.970 0.874 -0.000 -0.000 0.000 3/18792 610.0 0.954 0.954 0.859 -0.000 -0.000 0.000 3/18792 620.0 0.938 0.938 0.845 -0.000 -0.000 0.000 3/18792 630.0 0.923 0.923 0.831 -0.000 -0.000 0.000 3/18792 640.0 0.909 0.909 0.818 -0.000 -0.000 0.000 3/18792 650.0 0.895 0.895 0.805 -0.000 -0.000 0.000 3/18792 660.0 0.881 0.881 0.793 -0.000 -0.000 0.000 3/18792 670.0 0.868 0.868 0.781 -0.000 -0.000 0.000 3/18792 680.0 0.855 0.855 0.769 -0.000 -0.000 0.000 3/18792 690.0 0.842 0.842 0.758 -0.000 -0.000 0.000 3/18792 700.0 0.830 0.830 0.747 -0.000 -0.000 0.000 3/18792 710.0 0.818 0.818 0.736 -0.000 -0.000 0.000 3/18792 720.0 0.807 0.807 0.726 -0.000 -0.000 0.000 3/18792 730.0 0.796 0.796 0.716 -0.000 -0.000 0.000 3/18792 740.0 0.785 0.785 0.706 -0.000 -0.000 0.000 3/18792 750.0 0.774 0.774 0.697 -0.000 -0.000 0.000 3/18792 760.0 0.764 0.764 0.687 -0.000 -0.000 0.000 3/18792 770.0 0.754 0.754 0.678 -0.000 -0.000 0.000 3/18792 780.0 0.745 0.745 0.669 -0.000 -0.000 0.000 3/18792 790.0 0.735 0.735 0.661 -0.000 -0.000 0.000 3/18792 800.0 0.726 0.726 0.653 -0.000 -0.000 0.000 3/18792 810.0 0.717 0.717 0.644 -0.000 -0.000 0.000 3/18792 820.0 0.708 0.708 0.636 -0.000 -0.000 0.000 3/18792 830.0 0.699 0.699 0.629 -0.000 -0.000 0.000 3/18792 840.0 0.691 0.691 0.621 -0.000 -0.000 0.000 3/18792 850.0 0.683 0.683 0.614 -0.000 -0.000 0.000 3/18792 860.0 0.675 0.675 0.607 -0.000 -0.000 0.000 3/18792 870.0 0.667 0.667 0.600 -0.000 -0.000 0.000 3/18792 880.0 0.660 0.660 0.593 -0.000 -0.000 0.000 3/18792 890.0 0.652 0.652 0.586 -0.000 -0.000 0.000 3/18792 900.0 0.645 0.645 0.579 -0.000 -0.000 0.000 3/18792 910.0 0.638 0.638 0.573 -0.000 -0.000 0.000 3/18792 920.0 0.631 0.631 0.567 -0.000 -0.000 0.000 3/18792 930.0 0.624 0.624 0.561 -0.000 -0.000 0.000 3/18792 940.0 0.617 0.617 0.555 -0.000 -0.000 0.000 3/18792 950.0 0.611 0.611 0.549 -0.000 -0.000 0.000 3/18792 960.0 0.604 0.604 0.543 -0.000 -0.000 0.000 3/18792 970.0 0.598 0.598 0.537 -0.000 -0.000 0.000 3/18792 980.0 0.592 0.592 0.532 -0.000 -0.000 0.000 3/18792 990.0 0.586 0.586 0.526 -0.000 -0.000 0.000 3/18792 1000.0 0.580 0.580 0.521 -0.000 -0.000 0.000 3/18792 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:52:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|