----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:05:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017228799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): *1 Ba 0.17439478082824 0.06739190928725 0.88734617522025 137.327 *2 Ba 0.65624904281452 0.25000000000000 0.96688537924692 137.327 3 Ba 0.67439478082824 0.06739190928725 0.61265382477975 137.327 4 Ba 0.17439478082824 0.43260809071275 0.88734617522025 137.327 5 Ba 0.32560521917176 0.93260809071275 0.38734617522025 137.327 6 Ba 0.34375095718547 0.75000000000000 0.03311462075308 137.327 7 Ba 0.82560521917176 0.56739190928725 0.11265382477975 137.327 8 Ba 0.32560521917176 0.56739190928725 0.38734617522025 137.327 9 Ba 0.82560521917176 0.93260809071275 0.11265382477975 137.327 10 Ba 0.15624904281453 0.25000000000000 0.53311462075308 137.327 11 Ba 0.67439478082824 0.43260809071275 0.61265382477975 137.327 12 Ba 0.84375095718548 0.75000000000000 0.46688537924693 137.327 *13 Bi 0.10199797026073 0.25000000000000 0.12402774276938 208.980 14 Bi 0.60199797026073 0.25000000000000 0.37597225723062 208.980 15 Bi 0.89800202973927 0.75000000000000 0.87597225723062 208.980 16 Bi 0.39800202973927 0.75000000000000 0.62402774276938 208.980 *17 Cl 0.88543620299985 0.00392969389335 0.36422402942130 35.453 *18 Cl 0.07656406663935 0.75000000000000 0.23459840489911 35.453 19 Cl 0.11456379700015 0.50392969389335 0.63577597057870 35.453 20 Cl 0.57656406663935 0.75000000000000 0.26540159510089 35.453 21 Cl 0.61456379700015 0.99607030610665 0.86422402942130 35.453 22 Cl 0.92343593336065 0.25000000000000 0.76540159510089 35.453 23 Cl 0.38543620299985 0.00392969389335 0.13577597057870 35.453 24 Cl 0.38543620299985 0.49607030610665 0.13577597057870 35.453 25 Cl 0.61456379700015 0.50392969389335 0.86422402942130 35.453 26 Cl 0.88543620299985 0.49607030610665 0.36422402942130 35.453 27 Cl 0.42343593336065 0.25000000000000 0.73459840489911 35.453 28 Cl 0.11456379700015 0.99607030610665 0.63577597057870 35.453 *29 O 0.06810741802698 0.87344248764718 0.94961076214035 15.999 30 O 0.43189258197302 0.37344248764718 0.44961076214036 15.999 31 O 0.93189258197302 0.12655751235282 0.05038923785965 15.999 32 O 0.56810741802698 0.62655751235282 0.55038923785965 15.999 *33 O 0.70800593835116 0.75000000000000 0.00730249595026 15.999 34 O 0.29199406164884 0.25000000000000 0.99269750404974 15.999 35 O 0.79199406164884 0.25000000000000 0.50730249595026 15.999 36 O 0.93189258197302 0.37344248764718 0.05038923785965 15.999 37 O 0.56810741802698 0.87344248764718 0.55038923785965 15.999 38 O 0.43189258197302 0.12655751235282 0.44961076214036 15.999 39 O 0.20800593835116 0.75000000000000 0.49269750404974 15.999 40 O 0.06810741802698 0.62655751235282 0.94961076214035 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.017228799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): *1 Ba 0.17439478082824 0.06739190928725 0.88734617522025 137.327 > 1 *2 Ba 0.65624904281452 0.25000000000000 0.96688537924692 137.327 > 2 3 Ba 0.67439478082824 0.06739190928725 0.61265382477975 137.327 > 3 4 Ba 0.17439478082824 0.43260809071275 0.88734617522025 137.327 > 4 5 Ba 0.32560521917176 0.93260809071275 0.38734617522025 137.327 > 5 6 Ba 0.34375095718547 0.75000000000000 0.03311462075308 137.327 > 6 7 Ba 0.82560521917176 0.56739190928725 0.11265382477975 137.327 > 7 8 Ba 0.32560521917176 0.56739190928725 0.38734617522025 137.327 > 8 9 Ba 0.82560521917176 0.93260809071275 0.11265382477975 137.327 > 9 10 Ba 0.15624904281453 0.25000000000000 0.53311462075308 137.327 > 10 11 Ba 0.67439478082824 0.43260809071275 0.61265382477975 137.327 > 11 12 Ba 0.84375095718548 0.75000000000000 0.46688537924693 137.327 > 12 *13 Bi 0.10199797026073 0.25000000000000 0.12402774276938 208.980 > 13 14 Bi 0.60199797026073 0.25000000000000 0.37597225723062 208.980 > 14 15 Bi 0.89800202973927 0.75000000000000 0.87597225723062 208.980 > 15 16 Bi 0.39800202973927 0.75000000000000 0.62402774276938 208.980 > 16 *17 Cl 0.88543620299985 0.00392969389335 0.36422402942130 35.453 > 17 *18 Cl 0.07656406663935 0.75000000000000 0.23459840489911 35.453 > 18 19 Cl 0.11456379700015 0.50392969389335 0.63577597057870 35.453 > 19 20 Cl 0.57656406663935 0.75000000000000 0.26540159510089 35.453 > 20 21 Cl 0.61456379700015 0.99607030610665 0.86422402942130 35.453 > 21 22 Cl 0.92343593336065 0.25000000000000 0.76540159510089 35.453 > 22 23 Cl 0.38543620299985 0.00392969389335 0.13577597057870 35.453 > 23 24 Cl 0.38543620299985 0.49607030610665 0.13577597057870 35.453 > 24 25 Cl 0.61456379700015 0.50392969389335 0.86422402942130 35.453 > 25 26 Cl 0.88543620299985 0.49607030610665 0.36422402942130 35.453 > 26 27 Cl 0.42343593336065 0.25000000000000 0.73459840489911 35.453 > 27 28 Cl 0.11456379700015 0.99607030610665 0.63577597057870 35.453 > 28 *29 O 0.06810741802698 0.87344248764718 0.94961076214035 15.999 > 29 30 O 0.43189258197302 0.37344248764718 0.44961076214036 15.999 > 30 31 O 0.93189258197302 0.12655751235282 0.05038923785965 15.999 > 31 32 O 0.56810741802698 0.62655751235282 0.55038923785965 15.999 > 32 *33 O 0.70800593835116 0.75000000000000 0.00730249595026 15.999 > 33 34 O 0.29199406164884 0.25000000000000 0.99269750404974 15.999 > 34 35 O 0.79199406164884 0.25000000000000 0.50730249595026 15.999 > 35 36 O 0.93189258197302 0.37344248764718 0.05038923785965 15.999 > 36 37 O 0.56810741802698 0.87344248764718 0.55038923785965 15.999 > 37 38 O 0.43189258197302 0.12655751235282 0.44961076214036 15.999 > 38 39 O 0.20800593835116 0.75000000000000 0.49269750404974 15.999 > 39 40 O 0.06810741802698 0.62655751235282 0.94961076214035 15.999 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.034457599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): *1 Ba 0.08719739041412 0.06739190928725 0.88734617522025 137.327 > 1 2 Ba 0.58719739041412 0.06739190928725 0.88734617522025 137.327 > 1 *3 Ba 0.32812452140726 0.25000000000000 0.96688537924692 137.327 > 2 4 Ba 0.82812452140726 0.25000000000000 0.96688537924692 137.327 > 2 5 Ba 0.33719739041412 0.06739190928725 0.61265382477975 137.327 > 3 6 Ba 0.83719739041412 0.06739190928725 0.61265382477975 137.327 > 3 7 Ba 0.08719739041412 0.43260809071275 0.88734617522025 137.327 > 4 8 Ba 0.58719739041412 0.43260809071275 0.88734617522025 137.327 > 4 9 Ba 0.16280260958588 0.93260809071275 0.38734617522025 137.327 > 5 10 Ba 0.66280260958588 0.93260809071275 0.38734617522025 137.327 > 5 11 Ba 0.17187547859274 0.75000000000000 0.03311462075308 137.327 > 6 12 Ba 0.67187547859274 0.75000000000000 0.03311462075308 137.327 > 6 13 Ba 0.41280260958588 0.56739190928725 0.11265382477975 137.327 > 7 14 Ba 0.91280260958588 0.56739190928725 0.11265382477975 137.327 > 7 15 Ba 0.16280260958588 0.56739190928725 0.38734617522025 137.327 > 8 16 Ba 0.66280260958588 0.56739190928725 0.38734617522025 137.327 > 8 17 Ba 0.41280260958588 0.93260809071275 0.11265382477975 137.327 > 9 18 Ba 0.91280260958588 0.93260809071275 0.11265382477975 137.327 > 9 19 Ba 0.07812452140726 0.25000000000000 0.53311462075308 137.327 > 10 20 Ba 0.57812452140726 0.25000000000000 0.53311462075308 137.327 > 10 21 Ba 0.33719739041412 0.43260809071275 0.61265382477975 137.327 > 11 22 Ba 0.83719739041412 0.43260809071275 0.61265382477975 137.327 > 11 23 Ba 0.42187547859274 0.75000000000000 0.46688537924693 137.327 > 12 24 Ba 0.92187547859274 0.75000000000000 0.46688537924693 137.327 > 12 *25 Bi 0.05099898513037 0.25000000000000 0.12402774276938 208.980 > 13 26 Bi 0.55099898513037 0.25000000000000 0.12402774276938 208.980 > 13 27 Bi 0.30099898513037 0.25000000000000 0.37597225723062 208.980 > 14 28 Bi 0.80099898513037 0.25000000000000 0.37597225723062 208.980 > 14 29 Bi 0.44900101486963 0.75000000000000 0.87597225723062 208.980 > 15 30 Bi 0.94900101486963 0.75000000000000 0.87597225723062 208.980 > 15 31 Bi 0.19900101486963 0.75000000000000 0.62402774276938 208.980 > 16 32 Bi 0.69900101486963 0.75000000000000 0.62402774276938 208.980 > 16 *33 Cl 0.44271810149993 0.00392969389335 0.36422402942130 35.453 > 17 34 Cl 0.94271810149993 0.00392969389335 0.36422402942130 35.453 > 17 *35 Cl 0.03828203331968 0.75000000000000 0.23459840489911 35.453 > 18 36 Cl 0.53828203331968 0.75000000000000 0.23459840489911 35.453 > 18 37 Cl 0.05728189850008 0.50392969389335 0.63577597057870 35.453 > 19 38 Cl 0.55728189850008 0.50392969389335 0.63577597057870 35.453 > 19 39 Cl 0.28828203331968 0.75000000000000 0.26540159510089 35.453 > 20 40 Cl 0.78828203331968 0.75000000000000 0.26540159510089 35.453 > 20 41 Cl 0.30728189850007 0.99607030610665 0.86422402942130 35.453 > 21 42 Cl 0.80728189850007 0.99607030610665 0.86422402942130 35.453 > 21 43 Cl 0.46171796668032 0.25000000000000 0.76540159510089 35.453 > 22 44 Cl 0.96171796668032 0.25000000000000 0.76540159510089 35.453 > 22 45 Cl 0.19271810149992 0.00392969389335 0.13577597057870 35.453 > 23 46 Cl 0.69271810149992 0.00392969389335 0.13577597057870 35.453 > 23 47 Cl 0.19271810149992 0.49607030610665 0.13577597057870 35.453 > 24 48 Cl 0.69271810149992 0.49607030610665 0.13577597057870 35.453 > 24 49 Cl 0.30728189850007 0.50392969389335 0.86422402942130 35.453 > 25 50 Cl 0.80728189850007 0.50392969389335 0.86422402942130 35.453 > 25 51 Cl 0.44271810149993 0.49607030610665 0.36422402942130 35.453 > 26 52 Cl 0.94271810149993 0.49607030610665 0.36422402942130 35.453 > 26 53 Cl 0.21171796668032 0.25000000000000 0.73459840489911 35.453 > 27 54 Cl 0.71171796668032 0.25000000000000 0.73459840489911 35.453 > 27 55 Cl 0.05728189850008 0.99607030610665 0.63577597057870 35.453 > 28 56 Cl 0.55728189850008 0.99607030610665 0.63577597057870 35.453 > 28 *57 O 0.03405370901349 0.87344248764718 0.94961076214035 15.999 > 29 58 O 0.53405370901349 0.87344248764718 0.94961076214035 15.999 > 29 59 O 0.21594629098651 0.37344248764718 0.44961076214036 15.999 > 30 60 O 0.71594629098651 0.37344248764718 0.44961076214036 15.999 > 30 61 O 0.46594629098651 0.12655751235282 0.05038923785965 15.999 > 31 62 O 0.96594629098651 0.12655751235282 0.05038923785965 15.999 > 31 63 O 0.28405370901349 0.62655751235282 0.55038923785965 15.999 > 32 64 O 0.78405370901349 0.62655751235282 0.55038923785965 15.999 > 32 *65 O 0.35400296917558 0.75000000000000 0.00730249595026 15.999 > 33 66 O 0.85400296917558 0.75000000000000 0.00730249595026 15.999 > 33 67 O 0.14599703082442 0.25000000000000 0.99269750404974 15.999 > 34 68 O 0.64599703082442 0.25000000000000 0.99269750404974 15.999 > 34 69 O 0.39599703082442 0.25000000000000 0.50730249595026 15.999 > 35 70 O 0.89599703082442 0.25000000000000 0.50730249595026 15.999 > 35 71 O 0.46594629098651 0.37344248764718 0.05038923785965 15.999 > 36 72 O 0.96594629098651 0.37344248764718 0.05038923785965 15.999 > 36 73 O 0.28405370901349 0.87344248764718 0.55038923785965 15.999 > 37 74 O 0.78405370901349 0.87344248764718 0.55038923785965 15.999 > 37 75 O 0.21594629098651 0.12655751235282 0.44961076214036 15.999 > 38 76 O 0.71594629098651 0.12655751235282 0.44961076214036 15.999 > 38 77 O 0.10400296917558 0.75000000000000 0.49269750404974 15.999 > 39 78 O 0.60400296917558 0.75000000000000 0.49269750404974 15.999 > 39 79 O 0.03405370901349 0.62655751235282 0.94961076214035 15.999 > 40 80 O 0.53405370901349 0.62655751235282 0.94961076214035 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5721868 0.0000000 0.0000000 0.0000000 3.6179856 0.0000000 0.0000000 0.0000000 3.4011465 -------------------------- Born effective charges -------------------------- 1 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 2 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 3 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 4 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 5 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 6 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 7 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 8 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 9 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 10 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 11 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 12 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 13 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 14 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 15 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 16 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 17 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 18 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 19 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 20 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 21 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 22 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 23 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 24 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 25 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 26 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 27 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 28 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 29 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 30 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 31 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 32 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 33 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 34 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 35 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 36 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 37 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 38 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 39 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 40 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1922 Number of blocks in projector: 1922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (1922, 1875), data: False |-- (262, 255), data: True |-- (262, 255), data: True |-- (262, 255), data: True |-- (336, 330), data: True |-- (336, 330), data: True |-- (464, 450), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.192 Solver_block: 200 / 640 - Time: 2.186 Solver_block: 300 / 640 - Time: 2.187 Solver_block: 400 / 640 - Time: 2.180 Solver_block: 500 / 640 - Time: 2.184 Solver_block: 600 / 640 - Time: 2.183 Solver_block: 640 / 640 - Time: 0.945 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.114 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1922 Number of blocks in projector: 1922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 336 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (1922, 1875), data: False |-- (262, 255), data: True |-- (262, 255), data: True |-- (262, 255), data: True |-- (336, 330), data: True |-- (336, 330), data: True |-- (464, 450), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:06:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:06:23]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017228799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): 1 Ba 0.17439478082824 0.06739190928725 0.88734617522025 137.327 2 Ba 0.65624904281452 0.25000000000000 0.96688537924692 137.327 3 Ba 0.67439478082824 0.06739190928725 0.61265382477975 137.327 4 Ba 0.17439478082824 0.43260809071275 0.88734617522025 137.327 5 Ba 0.32560521917176 0.93260809071275 0.38734617522025 137.327 6 Ba 0.34375095718547 0.75000000000000 0.03311462075308 137.327 7 Ba 0.82560521917176 0.56739190928725 0.11265382477975 137.327 8 Ba 0.32560521917176 0.56739190928725 0.38734617522025 137.327 9 Ba 0.82560521917176 0.93260809071275 0.11265382477975 137.327 10 Ba 0.15624904281453 0.25000000000000 0.53311462075308 137.327 11 Ba 0.67439478082824 0.43260809071275 0.61265382477975 137.327 12 Ba 0.84375095718548 0.75000000000000 0.46688537924693 137.327 13 Bi 0.10199797026073 0.25000000000000 0.12402774276938 208.980 14 Bi 0.60199797026073 0.25000000000000 0.37597225723062 208.980 15 Bi 0.89800202973927 0.75000000000000 0.87597225723062 208.980 16 Bi 0.39800202973927 0.75000000000000 0.62402774276938 208.980 17 Cl 0.88543620299985 0.00392969389335 0.36422402942130 35.453 18 Cl 0.07656406663935 0.75000000000000 0.23459840489911 35.453 19 Cl 0.11456379700015 0.50392969389335 0.63577597057870 35.453 20 Cl 0.57656406663935 0.75000000000000 0.26540159510089 35.453 21 Cl 0.61456379700015 0.99607030610665 0.86422402942130 35.453 22 Cl 0.92343593336065 0.25000000000000 0.76540159510089 35.453 23 Cl 0.38543620299985 0.00392969389335 0.13577597057870 35.453 24 Cl 0.38543620299985 0.49607030610665 0.13577597057870 35.453 25 Cl 0.61456379700015 0.50392969389335 0.86422402942130 35.453 26 Cl 0.88543620299985 0.49607030610665 0.36422402942130 35.453 27 Cl 0.42343593336065 0.25000000000000 0.73459840489911 35.453 28 Cl 0.11456379700015 0.99607030610665 0.63577597057870 35.453 29 O 0.06810741802698 0.87344248764718 0.94961076214035 15.999 30 O 0.43189258197302 0.37344248764718 0.44961076214036 15.999 31 O 0.93189258197302 0.12655751235282 0.05038923785965 15.999 32 O 0.56810741802698 0.62655751235282 0.55038923785965 15.999 33 O 0.70800593835116 0.75000000000000 0.00730249595026 15.999 34 O 0.29199406164884 0.25000000000000 0.99269750404974 15.999 35 O 0.79199406164884 0.25000000000000 0.50730249595026 15.999 36 O 0.93189258197302 0.37344248764718 0.05038923785965 15.999 37 O 0.56810741802698 0.87344248764718 0.55038923785965 15.999 38 O 0.43189258197302 0.12655751235282 0.44961076214036 15.999 39 O 0.20800593835116 0.75000000000000 0.49269750404974 15.999 40 O 0.06810741802698 0.62655751235282 0.94961076214035 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.034457599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): 1 Ba 0.08719739041412 0.06739190928725 0.88734617522025 137.327 > 1 2 Ba 0.58719739041412 0.06739190928725 0.88734617522025 137.327 > 1 3 Ba 0.32812452140726 0.25000000000000 0.96688537924692 137.327 > 3 4 Ba 0.82812452140726 0.25000000000000 0.96688537924692 137.327 > 3 5 Ba 0.33719739041412 0.06739190928725 0.61265382477975 137.327 > 5 6 Ba 0.83719739041412 0.06739190928725 0.61265382477975 137.327 > 5 7 Ba 0.08719739041412 0.43260809071275 0.88734617522025 137.327 > 7 8 Ba 0.58719739041412 0.43260809071275 0.88734617522025 137.327 > 7 9 Ba 0.16280260958588 0.93260809071275 0.38734617522025 137.327 > 9 10 Ba 0.66280260958588 0.93260809071275 0.38734617522025 137.327 > 9 11 Ba 0.17187547859274 0.75000000000000 0.03311462075308 137.327 > 11 12 Ba 0.67187547859274 0.75000000000000 0.03311462075308 137.327 > 11 13 Ba 0.41280260958588 0.56739190928725 0.11265382477975 137.327 > 13 14 Ba 0.91280260958588 0.56739190928725 0.11265382477975 137.327 > 13 15 Ba 0.16280260958588 0.56739190928725 0.38734617522025 137.327 > 15 16 Ba 0.66280260958588 0.56739190928725 0.38734617522025 137.327 > 15 17 Ba 0.41280260958588 0.93260809071275 0.11265382477975 137.327 > 17 18 Ba 0.91280260958588 0.93260809071275 0.11265382477975 137.327 > 17 19 Ba 0.07812452140726 0.25000000000000 0.53311462075308 137.327 > 19 20 Ba 0.57812452140726 0.25000000000000 0.53311462075308 137.327 > 19 21 Ba 0.33719739041412 0.43260809071275 0.61265382477975 137.327 > 21 22 Ba 0.83719739041412 0.43260809071275 0.61265382477975 137.327 > 21 23 Ba 0.42187547859274 0.75000000000000 0.46688537924693 137.327 > 23 24 Ba 0.92187547859274 0.75000000000000 0.46688537924693 137.327 > 23 25 Bi 0.05099898513037 0.25000000000000 0.12402774276938 208.980 > 25 26 Bi 0.55099898513037 0.25000000000000 0.12402774276938 208.980 > 25 27 Bi 0.30099898513037 0.25000000000000 0.37597225723062 208.980 > 27 28 Bi 0.80099898513037 0.25000000000000 0.37597225723062 208.980 > 27 29 Bi 0.44900101486963 0.75000000000000 0.87597225723062 208.980 > 29 30 Bi 0.94900101486963 0.75000000000000 0.87597225723062 208.980 > 29 31 Bi 0.19900101486963 0.75000000000000 0.62402774276938 208.980 > 31 32 Bi 0.69900101486963 0.75000000000000 0.62402774276938 208.980 > 31 33 Cl 0.44271810149993 0.00392969389335 0.36422402942130 35.453 > 33 34 Cl 0.94271810149993 0.00392969389335 0.36422402942130 35.453 > 33 35 Cl 0.03828203331968 0.75000000000000 0.23459840489911 35.453 > 35 36 Cl 0.53828203331968 0.75000000000000 0.23459840489911 35.453 > 35 37 Cl 0.05728189850008 0.50392969389335 0.63577597057870 35.453 > 37 38 Cl 0.55728189850008 0.50392969389335 0.63577597057870 35.453 > 37 39 Cl 0.28828203331968 0.75000000000000 0.26540159510089 35.453 > 39 40 Cl 0.78828203331968 0.75000000000000 0.26540159510089 35.453 > 39 41 Cl 0.30728189850007 0.99607030610665 0.86422402942130 35.453 > 41 42 Cl 0.80728189850007 0.99607030610665 0.86422402942130 35.453 > 41 43 Cl 0.46171796668032 0.25000000000000 0.76540159510089 35.453 > 43 44 Cl 0.96171796668032 0.25000000000000 0.76540159510089 35.453 > 43 45 Cl 0.19271810149992 0.00392969389335 0.13577597057870 35.453 > 45 46 Cl 0.69271810149992 0.00392969389335 0.13577597057870 35.453 > 45 47 Cl 0.19271810149992 0.49607030610665 0.13577597057870 35.453 > 47 48 Cl 0.69271810149992 0.49607030610665 0.13577597057870 35.453 > 47 49 Cl 0.30728189850007 0.50392969389335 0.86422402942130 35.453 > 49 50 Cl 0.80728189850007 0.50392969389335 0.86422402942130 35.453 > 49 51 Cl 0.44271810149993 0.49607030610665 0.36422402942130 35.453 > 51 52 Cl 0.94271810149993 0.49607030610665 0.36422402942130 35.453 > 51 53 Cl 0.21171796668032 0.25000000000000 0.73459840489911 35.453 > 53 54 Cl 0.71171796668032 0.25000000000000 0.73459840489911 35.453 > 53 55 Cl 0.05728189850008 0.99607030610665 0.63577597057870 35.453 > 55 56 Cl 0.55728189850008 0.99607030610665 0.63577597057870 35.453 > 55 57 O 0.03405370901349 0.87344248764718 0.94961076214035 15.999 > 57 58 O 0.53405370901349 0.87344248764718 0.94961076214035 15.999 > 57 59 O 0.21594629098651 0.37344248764718 0.44961076214036 15.999 > 59 60 O 0.71594629098651 0.37344248764718 0.44961076214036 15.999 > 59 61 O 0.46594629098651 0.12655751235282 0.05038923785965 15.999 > 61 62 O 0.96594629098651 0.12655751235282 0.05038923785965 15.999 > 61 63 O 0.28405370901349 0.62655751235282 0.55038923785965 15.999 > 63 64 O 0.78405370901349 0.62655751235282 0.55038923785965 15.999 > 63 65 O 0.35400296917558 0.75000000000000 0.00730249595026 15.999 > 65 66 O 0.85400296917558 0.75000000000000 0.00730249595026 15.999 > 65 67 O 0.14599703082442 0.25000000000000 0.99269750404974 15.999 > 67 68 O 0.64599703082442 0.25000000000000 0.99269750404974 15.999 > 67 69 O 0.39599703082442 0.25000000000000 0.50730249595026 15.999 > 69 70 O 0.89599703082442 0.25000000000000 0.50730249595026 15.999 > 69 71 O 0.46594629098651 0.37344248764718 0.05038923785965 15.999 > 71 72 O 0.96594629098651 0.37344248764718 0.05038923785965 15.999 > 71 73 O 0.28405370901349 0.87344248764718 0.55038923785965 15.999 > 73 74 O 0.78405370901349 0.87344248764718 0.55038923785965 15.999 > 73 75 O 0.21594629098651 0.12655751235282 0.44961076214036 15.999 > 75 76 O 0.71594629098651 0.12655751235282 0.44961076214036 15.999 > 75 77 O 0.10400296917558 0.75000000000000 0.49269750404974 15.999 > 77 78 O 0.60400296917558 0.75000000000000 0.49269750404974 15.999 > 77 79 O 0.03405370901349 0.62655751235282 0.94961076214035 15.999 > 79 80 O 0.53405370901349 0.62655751235282 0.94961076214035 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5721868 0.0000000 0.0000000 0.0000000 3.6179856 0.0000000 0.0000000 0.0000000 3.4011465 -------------------------- Born effective charges -------------------------- 1 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 2 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 3 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 4 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 5 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 6 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 7 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 8 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 9 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 10 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 11 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 12 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 13 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 14 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 15 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 16 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 17 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 18 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 19 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 20 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 21 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 22 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 23 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 24 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 25 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 26 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 27 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 28 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 29 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 30 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 31 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 32 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 33 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 34 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 35 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 36 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 37 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 38 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 39 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 40 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:06:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:06:42]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017228799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): 1 Ba 0.17439478082824 0.06739190928725 0.88734617522025 137.327 2 Ba 0.65624904281452 0.25000000000000 0.96688537924692 137.327 3 Ba 0.67439478082824 0.06739190928725 0.61265382477975 137.327 4 Ba 0.17439478082824 0.43260809071275 0.88734617522025 137.327 5 Ba 0.32560521917176 0.93260809071275 0.38734617522025 137.327 6 Ba 0.34375095718547 0.75000000000000 0.03311462075308 137.327 7 Ba 0.82560521917176 0.56739190928725 0.11265382477975 137.327 8 Ba 0.32560521917176 0.56739190928725 0.38734617522025 137.327 9 Ba 0.82560521917176 0.93260809071275 0.11265382477975 137.327 10 Ba 0.15624904281453 0.25000000000000 0.53311462075308 137.327 11 Ba 0.67439478082824 0.43260809071275 0.61265382477975 137.327 12 Ba 0.84375095718548 0.75000000000000 0.46688537924693 137.327 13 Bi 0.10199797026073 0.25000000000000 0.12402774276938 208.980 14 Bi 0.60199797026073 0.25000000000000 0.37597225723062 208.980 15 Bi 0.89800202973927 0.75000000000000 0.87597225723062 208.980 16 Bi 0.39800202973927 0.75000000000000 0.62402774276938 208.980 17 Cl 0.88543620299985 0.00392969389335 0.36422402942130 35.453 18 Cl 0.07656406663935 0.75000000000000 0.23459840489911 35.453 19 Cl 0.11456379700015 0.50392969389335 0.63577597057870 35.453 20 Cl 0.57656406663935 0.75000000000000 0.26540159510089 35.453 21 Cl 0.61456379700015 0.99607030610665 0.86422402942130 35.453 22 Cl 0.92343593336065 0.25000000000000 0.76540159510089 35.453 23 Cl 0.38543620299985 0.00392969389335 0.13577597057870 35.453 24 Cl 0.38543620299985 0.49607030610665 0.13577597057870 35.453 25 Cl 0.61456379700015 0.50392969389335 0.86422402942130 35.453 26 Cl 0.88543620299985 0.49607030610665 0.36422402942130 35.453 27 Cl 0.42343593336065 0.25000000000000 0.73459840489911 35.453 28 Cl 0.11456379700015 0.99607030610665 0.63577597057870 35.453 29 O 0.06810741802698 0.87344248764718 0.94961076214035 15.999 30 O 0.43189258197302 0.37344248764718 0.44961076214036 15.999 31 O 0.93189258197302 0.12655751235282 0.05038923785965 15.999 32 O 0.56810741802698 0.62655751235282 0.55038923785965 15.999 33 O 0.70800593835116 0.75000000000000 0.00730249595026 15.999 34 O 0.29199406164884 0.25000000000000 0.99269750404974 15.999 35 O 0.79199406164884 0.25000000000000 0.50730249595026 15.999 36 O 0.93189258197302 0.37344248764718 0.05038923785965 15.999 37 O 0.56810741802698 0.87344248764718 0.55038923785965 15.999 38 O 0.43189258197302 0.12655751235282 0.44961076214036 15.999 39 O 0.20800593835116 0.75000000000000 0.49269750404974 15.999 40 O 0.06810741802698 0.62655751235282 0.94961076214035 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.034457599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.016357980000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.163147580000000 Atomic positions (fractional): 1 Ba 0.08719739041412 0.06739190928725 0.88734617522025 137.327 > 1 2 Ba 0.58719739041412 0.06739190928725 0.88734617522025 137.327 > 1 3 Ba 0.32812452140726 0.25000000000000 0.96688537924692 137.327 > 3 4 Ba 0.82812452140726 0.25000000000000 0.96688537924692 137.327 > 3 5 Ba 0.33719739041412 0.06739190928725 0.61265382477975 137.327 > 5 6 Ba 0.83719739041412 0.06739190928725 0.61265382477975 137.327 > 5 7 Ba 0.08719739041412 0.43260809071275 0.88734617522025 137.327 > 7 8 Ba 0.58719739041412 0.43260809071275 0.88734617522025 137.327 > 7 9 Ba 0.16280260958588 0.93260809071275 0.38734617522025 137.327 > 9 10 Ba 0.66280260958588 0.93260809071275 0.38734617522025 137.327 > 9 11 Ba 0.17187547859274 0.75000000000000 0.03311462075308 137.327 > 11 12 Ba 0.67187547859274 0.75000000000000 0.03311462075308 137.327 > 11 13 Ba 0.41280260958588 0.56739190928725 0.11265382477975 137.327 > 13 14 Ba 0.91280260958588 0.56739190928725 0.11265382477975 137.327 > 13 15 Ba 0.16280260958588 0.56739190928725 0.38734617522025 137.327 > 15 16 Ba 0.66280260958588 0.56739190928725 0.38734617522025 137.327 > 15 17 Ba 0.41280260958588 0.93260809071275 0.11265382477975 137.327 > 17 18 Ba 0.91280260958588 0.93260809071275 0.11265382477975 137.327 > 17 19 Ba 0.07812452140726 0.25000000000000 0.53311462075308 137.327 > 19 20 Ba 0.57812452140726 0.25000000000000 0.53311462075308 137.327 > 19 21 Ba 0.33719739041412 0.43260809071275 0.61265382477975 137.327 > 21 22 Ba 0.83719739041412 0.43260809071275 0.61265382477975 137.327 > 21 23 Ba 0.42187547859274 0.75000000000000 0.46688537924693 137.327 > 23 24 Ba 0.92187547859274 0.75000000000000 0.46688537924693 137.327 > 23 25 Bi 0.05099898513037 0.25000000000000 0.12402774276938 208.980 > 25 26 Bi 0.55099898513037 0.25000000000000 0.12402774276938 208.980 > 25 27 Bi 0.30099898513037 0.25000000000000 0.37597225723062 208.980 > 27 28 Bi 0.80099898513037 0.25000000000000 0.37597225723062 208.980 > 27 29 Bi 0.44900101486963 0.75000000000000 0.87597225723062 208.980 > 29 30 Bi 0.94900101486963 0.75000000000000 0.87597225723062 208.980 > 29 31 Bi 0.19900101486963 0.75000000000000 0.62402774276938 208.980 > 31 32 Bi 0.69900101486963 0.75000000000000 0.62402774276938 208.980 > 31 33 Cl 0.44271810149993 0.00392969389335 0.36422402942130 35.453 > 33 34 Cl 0.94271810149993 0.00392969389335 0.36422402942130 35.453 > 33 35 Cl 0.03828203331968 0.75000000000000 0.23459840489911 35.453 > 35 36 Cl 0.53828203331968 0.75000000000000 0.23459840489911 35.453 > 35 37 Cl 0.05728189850008 0.50392969389335 0.63577597057870 35.453 > 37 38 Cl 0.55728189850008 0.50392969389335 0.63577597057870 35.453 > 37 39 Cl 0.28828203331968 0.75000000000000 0.26540159510089 35.453 > 39 40 Cl 0.78828203331968 0.75000000000000 0.26540159510089 35.453 > 39 41 Cl 0.30728189850007 0.99607030610665 0.86422402942130 35.453 > 41 42 Cl 0.80728189850007 0.99607030610665 0.86422402942130 35.453 > 41 43 Cl 0.46171796668032 0.25000000000000 0.76540159510089 35.453 > 43 44 Cl 0.96171796668032 0.25000000000000 0.76540159510089 35.453 > 43 45 Cl 0.19271810149992 0.00392969389335 0.13577597057870 35.453 > 45 46 Cl 0.69271810149992 0.00392969389335 0.13577597057870 35.453 > 45 47 Cl 0.19271810149992 0.49607030610665 0.13577597057870 35.453 > 47 48 Cl 0.69271810149992 0.49607030610665 0.13577597057870 35.453 > 47 49 Cl 0.30728189850007 0.50392969389335 0.86422402942130 35.453 > 49 50 Cl 0.80728189850007 0.50392969389335 0.86422402942130 35.453 > 49 51 Cl 0.44271810149993 0.49607030610665 0.36422402942130 35.453 > 51 52 Cl 0.94271810149993 0.49607030610665 0.36422402942130 35.453 > 51 53 Cl 0.21171796668032 0.25000000000000 0.73459840489911 35.453 > 53 54 Cl 0.71171796668032 0.25000000000000 0.73459840489911 35.453 > 53 55 Cl 0.05728189850008 0.99607030610665 0.63577597057870 35.453 > 55 56 Cl 0.55728189850008 0.99607030610665 0.63577597057870 35.453 > 55 57 O 0.03405370901349 0.87344248764718 0.94961076214035 15.999 > 57 58 O 0.53405370901349 0.87344248764718 0.94961076214035 15.999 > 57 59 O 0.21594629098651 0.37344248764718 0.44961076214036 15.999 > 59 60 O 0.71594629098651 0.37344248764718 0.44961076214036 15.999 > 59 61 O 0.46594629098651 0.12655751235282 0.05038923785965 15.999 > 61 62 O 0.96594629098651 0.12655751235282 0.05038923785965 15.999 > 61 63 O 0.28405370901349 0.62655751235282 0.55038923785965 15.999 > 63 64 O 0.78405370901349 0.62655751235282 0.55038923785965 15.999 > 63 65 O 0.35400296917558 0.75000000000000 0.00730249595026 15.999 > 65 66 O 0.85400296917558 0.75000000000000 0.00730249595026 15.999 > 65 67 O 0.14599703082442 0.25000000000000 0.99269750404974 15.999 > 67 68 O 0.64599703082442 0.25000000000000 0.99269750404974 15.999 > 67 69 O 0.39599703082442 0.25000000000000 0.50730249595026 15.999 > 69 70 O 0.89599703082442 0.25000000000000 0.50730249595026 15.999 > 69 71 O 0.46594629098651 0.37344248764718 0.05038923785965 15.999 > 71 72 O 0.96594629098651 0.37344248764718 0.05038923785965 15.999 > 71 73 O 0.28405370901349 0.87344248764718 0.55038923785965 15.999 > 73 74 O 0.78405370901349 0.87344248764718 0.55038923785965 15.999 > 73 75 O 0.21594629098651 0.12655751235282 0.44961076214036 15.999 > 75 76 O 0.71594629098651 0.12655751235282 0.44961076214036 15.999 > 75 77 O 0.10400296917558 0.75000000000000 0.49269750404974 15.999 > 77 78 O 0.60400296917558 0.75000000000000 0.49269750404974 15.999 > 77 79 O 0.03405370901349 0.62655751235282 0.94961076214035 15.999 > 79 80 O 0.53405370901349 0.62655751235282 0.94961076214035 15.999 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5721868 0.0000000 0.0000000 0.0000000 3.6179856 0.0000000 0.0000000 0.0000000 3.4011465 -------------------------- Born effective charges -------------------------- 1 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 2 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 3 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 4 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 5 Ba 2.3360991 0.1216980 0.1625888 0.1023195 3.0438091 0.0359852 0.0967143 -0.0013601 2.5450836 6 Ba 3.5745022 0.0000000 0.3015146 0.0000000 2.2602277 0.0000000 0.0913923 0.0000000 2.1543512 7 Ba 2.3360991 -0.1216980 -0.1625888 -0.1023195 3.0438091 0.0359852 -0.0967143 -0.0013601 2.5450836 8 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 9 Ba 2.3360991 0.1216980 -0.1625888 0.1023195 3.0438091 -0.0359852 -0.0967143 0.0013601 2.5450836 10 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 11 Ba 2.3360991 -0.1216980 0.1625888 -0.1023195 3.0438091 -0.0359852 0.0967143 0.0013601 2.5450836 12 Ba 3.5745022 0.0000000 -0.3015146 0.0000000 2.2602277 0.0000000 -0.0913923 0.0000000 2.1543512 13 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 14 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 15 Bi 2.6580980 0.0000000 -0.0977584 0.0000000 3.1547766 0.0000000 -0.0779634 0.0000000 1.8759992 16 Bi 2.6580980 0.0000000 0.0977584 0.0000000 3.1547766 0.0000000 0.0779634 0.0000000 1.8759992 17 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 18 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 19 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 20 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 21 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 22 Cl -1.3085562 0.0000000 0.0482373 0.0000000 -1.2552193 0.0000000 0.0026675 0.0000000 -1.4102400 23 Cl -1.3657780 0.1395525 -0.0341406 0.1266704 -1.3558791 0.0589885 -0.0321520 0.1044101 -1.3694595 24 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 25 Cl -1.3657780 -0.1395525 -0.0341406 -0.1266704 -1.3558791 -0.0589885 -0.0321520 -0.1044101 -1.3694595 26 Cl -1.3657780 -0.1395525 0.0341406 -0.1266704 -1.3558791 0.0589885 0.0321520 0.1044101 -1.3694595 27 Cl -1.3085562 0.0000000 -0.0482373 0.0000000 -1.2552193 0.0000000 -0.0026675 0.0000000 -1.4102400 28 Cl -1.3657780 0.1395525 0.0341406 0.1266704 -1.3558791 -0.0589885 0.0321520 -0.1044101 -1.3694595 29 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 30 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 31 O -2.1478932 -0.4242971 -0.3567272 -0.5818992 -2.8051566 -0.3625580 -0.0727467 0.0080196 -1.5290899 32 O -2.1478932 0.4242971 0.3567272 0.5818992 -2.8051566 -0.3625580 0.0727467 0.0080196 -1.5290899 33 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 34 O -2.5688999 0.0000000 0.8753070 0.0000000 -1.9253318 0.0000000 0.4754193 0.0000000 -1.9131788 35 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 36 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 37 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 38 O -2.1478932 -0.4242971 0.3567272 -0.5818992 -2.8051566 0.3625580 0.0727467 -0.0080196 -1.5290899 39 O -2.5688999 0.0000000 -0.8753070 0.0000000 -1.9253318 0.0000000 -0.4754193 0.0000000 -1.9131788 40 O -2.1478932 0.4242971 -0.3567272 0.5818992 -2.8051566 0.3625580 -0.0727467 -0.0080196 -1.5290899 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 4 ] 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: 0.41, Number of G-points: 283, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.850 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.987 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.669 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 10.001 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.557 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 10.982 ( 0.000 0.000 0.000) 0.000 14.927 ( 0.000 0.000 0.000) 0.000 14.946 ( 0.000 0.000 0.000) 0.000 15.544 ( 0.000 0.000 0.000) 0.000 15.559 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 0.000) 0.000 15.782 ( 0.000 0.000 0.000) 0.000 15.981 ( 0.000 0.000 0.000) 0.000 15.998 ( 0.000 0.000 0.000) 0.000 17.782 ( 0.000 0.000 0.000) 0.000 17.896 ( 0.000 0.000 0.000) 0.000 18.126 ( 0.000 0.000 0.000) 0.000 18.201 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 10.741 0.000 0.000) 10.741 0.284 ( 14.646 0.000 0.000) 14.646 0.682 ( 5.328 0.000 0.000) 5.328 0.722 ( 33.671 0.000 0.000) 33.671 0.942 ( 2.417 0.000 0.000) 2.417 1.208 ( -11.141 0.000 0.000) 11.141 1.245 ( 3.012 0.000 0.000) 3.012 1.380 ( 13.776 0.000 0.000) 13.776 1.481 ( -11.741 0.000 0.000) 11.741 1.544 ( -3.542 0.000 0.000) 3.542 1.584 ( 4.271 0.000 0.000) 4.271 1.594 ( -1.990 0.000 0.000) 1.990 1.637 ( -1.409 0.000 0.000) 1.409 1.720 ( -1.283 0.000 0.000) 1.283 1.768 ( -6.435 0.000 0.000) 6.435 1.798 ( -2.949 0.000 0.000) 2.949 1.811 ( 3.380 0.000 0.000) 3.380 1.859 ( -6.302 0.000 0.000) 6.302 1.887 ( -0.544 0.000 0.000) 0.544 1.947 ( -0.696 0.000 0.000) 0.696 1.954 ( -4.245 0.000 0.000) 4.245 1.970 ( -5.369 0.000 0.000) 5.369 2.098 ( 10.420 0.000 0.000) 10.420 2.198 ( -4.748 0.000 0.000) 4.748 2.234 ( -4.405 0.000 0.000) 4.405 2.360 ( -5.053 0.000 0.000) 5.053 2.465 ( 8.142 0.000 0.000) 8.142 2.493 ( -0.422 0.000 0.000) 0.422 2.560 ( 6.638 0.000 0.000) 6.638 2.567 ( 1.576 0.000 0.000) 1.576 2.609 ( -7.469 0.000 0.000) 7.469 2.667 ( -1.035 0.000 0.000) 1.035 2.730 ( 0.286 0.000 0.000) 0.286 2.772 ( 2.129 0.000 0.000) 2.129 2.798 ( -0.045 0.000 0.000) 0.045 2.875 ( -0.499 0.000 0.000) 0.499 2.885 ( -1.011 0.000 0.000) 1.011 2.891 ( -4.520 0.000 0.000) 4.520 2.911 ( 1.863 0.000 0.000) 1.863 2.915 ( -2.989 0.000 0.000) 2.989 2.996 ( 4.120 0.000 0.000) 4.120 3.120 ( 0.057 0.000 0.000) 0.057 3.192 ( 0.608 0.000 0.000) 0.608 3.248 ( -2.500 0.000 0.000) 2.500 3.251 ( 0.114 0.000 0.000) 0.114 3.283 ( -0.211 0.000 0.000) 0.211 3.302 ( 4.884 0.000 0.000) 4.884 3.373 ( -1.117 0.000 0.000) 1.117 3.385 ( -4.749 0.000 0.000) 4.749 3.473 ( 9.031 0.000 0.000) 9.031 3.498 ( -4.438 0.000 0.000) 4.438 3.513 ( 5.782 0.000 0.000) 5.782 3.534 ( 7.038 0.000 0.000) 7.038 3.583 ( -3.565 0.000 0.000) 3.565 3.688 ( 4.269 0.000 0.000) 4.269 3.689 ( -3.527 0.000 0.000) 3.527 3.699 ( 1.205 0.000 0.000) 1.205 3.720 ( 3.710 0.000 0.000) 3.710 3.737 ( 2.559 0.000 0.000) 2.559 3.758 ( 0.880 0.000 0.000) 0.880 3.869 ( 4.257 0.000 0.000) 4.257 4.039 ( 10.750 0.000 0.000) 10.750 4.057 ( -1.188 0.000 0.000) 1.188 4.087 ( -3.363 0.000 0.000) 3.363 4.112 ( -1.399 0.000 0.000) 1.399 4.116 ( 8.569 0.000 0.000) 8.569 4.136 ( -0.904 0.000 0.000) 0.904 4.255 ( -2.126 0.000 0.000) 2.126 4.271 ( -4.324 0.000 0.000) 4.324 4.295 ( 1.643 0.000 0.000) 1.643 4.437 ( -7.508 0.000 0.000) 7.508 4.541 ( 1.194 0.000 0.000) 1.194 4.563 ( 6.051 0.000 0.000) 6.051 4.597 ( -1.109 0.000 0.000) 1.109 4.632 ( 3.157 0.000 0.000) 3.157 4.674 ( -0.959 0.000 0.000) 0.959 4.727 ( 3.529 0.000 0.000) 3.529 4.938 ( -3.240 0.000 0.000) 3.240 5.115 ( -2.965 0.000 0.000) 2.965 5.134 ( 1.672 0.000 0.000) 1.672 5.192 ( 5.415 0.000 0.000) 5.415 5.456 ( -8.279 0.000 0.000) 8.279 5.727 ( -4.905 0.000 0.000) 4.905 5.763 ( -4.864 0.000 0.000) 4.864 6.160 ( 0.001 0.000 0.000) 0.001 6.174 ( -0.424 0.000 0.000) 0.424 6.394 ( -0.070 0.000 0.000) 0.070 6.411 ( -0.449 0.000 0.000) 0.449 6.580 ( 3.762 0.000 0.000) 3.762 6.830 ( 1.697 0.000 0.000) 1.697 6.850 ( 0.153 0.000 0.000) 0.153 7.325 ( -7.595 0.000 0.000) 7.595 7.821 ( -0.272 0.000 0.000) 0.272 7.823 ( -0.037 0.000 0.000) 0.037 7.936 ( 0.165 0.000 0.000) 0.165 7.990 ( -0.010 0.000 0.000) 0.010 9.251 ( 0.893 0.000 0.000) 0.893 9.428 ( 2.556 0.000 0.000) 2.556 9.649 ( -1.466 0.000 0.000) 1.466 9.659 ( -1.132 0.000 0.000) 1.132 9.733 ( -2.376 0.000 0.000) 2.376 9.747 ( 1.908 0.000 0.000) 1.908 9.984 ( -1.538 0.000 0.000) 1.538 10.025 ( -11.164 0.000 0.000) 11.164 10.611 ( 4.068 0.000 0.000) 4.068 10.683 ( 8.117 0.000 0.000) 8.117 10.733 ( 9.650 0.000 0.000) 9.650 11.516 ( -4.358 0.000 0.000) 4.358 14.931 ( 0.386 0.000 0.000) 0.386 14.951 ( 0.488 0.000 0.000) 0.488 15.595 ( 4.726 0.000 0.000) 4.726 15.610 ( 4.810 0.000 0.000) 4.810 15.617 ( -1.651 0.000 0.000) 1.651 15.859 ( 7.127 0.000 0.000) 7.127 15.930 ( -6.197 0.000 0.000) 6.197 16.948 ( -7.951 0.000 0.000) 7.951 17.811 ( 2.683 0.000 0.000) 2.683 17.912 ( 1.630 0.000 0.000) 1.630 18.138 ( 0.453 0.000 0.000) 0.453 18.181 ( -1.563 0.000 0.000) 1.563 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 2.750 0.000 0.000) 2.750 0.600 ( 16.253 0.000 0.000) 16.253 0.775 ( 1.202 0.000 0.000) 1.202 1.035 ( -3.212 0.000 0.000) 3.212 1.061 ( 8.036 0.000 0.000) 8.036 1.227 ( -9.701 0.000 0.000) 9.701 1.227 ( -3.209 0.000 0.000) 3.209 1.298 ( 17.890 0.000 0.000) 17.890 1.490 ( -4.513 0.000 0.000) 4.513 1.508 ( -2.763 0.000 0.000) 2.763 1.599 ( 2.244 0.000 0.000) 2.244 1.602 ( -0.959 0.000 0.000) 0.959 1.621 ( -8.259 0.000 0.000) 8.259 1.684 ( -3.449 0.000 0.000) 3.449 1.693 ( -7.075 0.000 0.000) 7.075 1.725 ( 4.911 0.000 0.000) 4.911 1.801 ( 5.440 0.000 0.000) 5.440 1.858 ( -1.916 0.000 0.000) 1.916 1.882 ( 1.375 0.000 0.000) 1.375 1.899 ( 4.590 0.000 0.000) 4.590 1.916 ( 3.511 0.000 0.000) 3.511 1.943 ( 0.197 0.000 0.000) 0.197 2.074 ( -6.557 0.000 0.000) 6.557 2.232 ( 3.710 0.000 0.000) 3.710 2.239 ( -0.474 0.000 0.000) 0.474 2.292 ( -0.989 0.000 0.000) 0.989 2.419 ( 0.360 0.000 0.000) 0.360 2.574 ( 0.661 0.000 0.000) 0.661 2.577 ( 2.517 0.000 0.000) 2.517 2.611 ( 2.862 0.000 0.000) 2.862 2.635 ( 0.975 0.000 0.000) 0.975 2.653 ( -1.018 0.000 0.000) 1.018 2.713 ( -1.730 0.000 0.000) 1.730 2.755 ( -3.350 0.000 0.000) 3.350 2.776 ( -3.930 0.000 0.000) 3.930 2.827 ( -3.815 0.000 0.000) 3.815 2.855 ( 2.048 0.000 0.000) 2.048 2.880 ( 1.386 0.000 0.000) 1.386 2.909 ( 1.137 0.000 0.000) 1.137 2.953 ( 1.917 0.000 0.000) 1.917 3.083 ( 2.675 0.000 0.000) 2.675 3.122 ( -8.996 0.000 0.000) 8.996 3.150 ( 3.757 0.000 0.000) 3.757 3.211 ( 1.046 0.000 0.000) 1.046 3.267 ( 0.860 0.000 0.000) 0.860 3.286 ( 0.256 0.000 0.000) 0.256 3.292 ( -3.964 0.000 0.000) 3.964 3.316 ( -1.828 0.000 0.000) 1.828 3.336 ( -2.209 0.000 0.000) 2.209 3.479 ( -3.974 0.000 0.000) 3.974 3.481 ( 1.545 0.000 0.000) 1.545 3.584 ( -6.012 0.000 0.000) 6.012 3.634 ( 5.018 0.000 0.000) 5.018 3.664 ( 4.804 0.000 0.000) 4.804 3.682 ( -2.739 0.000 0.000) 2.739 3.706 ( 8.588 0.000 0.000) 8.588 3.777 ( 2.156 0.000 0.000) 2.156 3.781 ( 6.599 0.000 0.000) 6.599 3.812 ( 4.770 0.000 0.000) 4.770 3.836 ( 5.406 0.000 0.000) 5.406 3.932 ( 1.813 0.000 0.000) 1.813 4.032 ( -0.957 0.000 0.000) 0.957 4.070 ( 0.936 0.000 0.000) 0.936 4.078 ( -1.793 0.000 0.000) 1.793 4.109 ( -1.811 0.000 0.000) 1.811 4.148 ( -8.389 0.000 0.000) 8.389 4.202 ( -1.895 0.000 0.000) 1.895 4.238 ( 0.668 0.000 0.000) 0.668 4.310 ( 11.641 0.000 0.000) 11.641 4.342 ( 2.970 0.000 0.000) 2.970 4.407 ( 10.475 0.000 0.000) 10.475 4.559 ( -2.701 0.000 0.000) 2.701 4.571 ( 1.580 0.000 0.000) 1.580 4.651 ( -1.174 0.000 0.000) 1.174 4.661 ( 3.079 0.000 0.000) 3.079 4.715 ( 4.930 0.000 0.000) 4.930 4.807 ( 3.835 0.000 0.000) 3.835 4.922 ( 1.220 0.000 0.000) 1.220 5.026 ( -5.702 0.000 0.000) 5.702 5.184 ( 3.252 0.000 0.000) 3.252 5.264 ( -9.788 0.000 0.000) 9.788 5.275 ( 2.988 0.000 0.000) 2.988 5.602 ( -7.294 0.000 0.000) 7.294 5.622 ( -8.321 0.000 0.000) 8.321 6.161 ( 0.075 0.000 0.000) 0.075 6.167 ( -0.261 0.000 0.000) 0.261 6.390 ( -0.346 0.000 0.000) 0.346 6.398 ( -0.793 0.000 0.000) 0.793 6.625 ( 0.638 0.000 0.000) 0.638 6.826 ( -2.800 0.000 0.000) 2.800 6.866 ( 1.538 0.000 0.000) 1.538 7.146 ( -8.672 0.000 0.000) 8.672 7.828 ( 1.003 0.000 0.000) 1.003 7.835 ( 1.324 0.000 0.000) 1.324 7.930 ( -0.839 0.000 0.000) 0.839 7.976 ( -1.466 0.000 0.000) 1.466 9.302 ( 4.124 0.000 0.000) 4.124 9.483 ( 2.204 0.000 0.000) 2.204 9.620 ( -1.279 0.000 0.000) 1.279 9.631 ( -1.442 0.000 0.000) 1.442 9.694 ( -1.221 0.000 0.000) 1.221 9.792 ( 2.406 0.000 0.000) 2.406 9.819 ( -8.323 0.000 0.000) 8.323 9.944 ( -2.306 0.000 0.000) 2.306 10.710 ( 4.822 0.000 0.000) 4.822 10.806 ( 3.483 0.000 0.000) 3.483 10.938 ( 9.717 0.000 0.000) 9.717 11.402 ( -6.480 0.000 0.000) 6.480 14.943 ( 0.758 0.000 0.000) 0.758 14.963 ( 0.516 0.000 0.000) 0.516 15.580 ( -1.588 0.000 0.000) 1.588 15.717 ( 6.617 0.000 0.000) 6.617 15.735 ( 6.689 0.000 0.000) 6.689 15.776 ( -8.035 0.000 0.000) 8.035 16.046 ( 10.554 0.000 0.000) 10.554 16.746 ( -11.149 0.000 0.000) 11.149 17.879 ( 3.697 0.000 0.000) 3.697 17.964 ( 3.431 0.000 0.000) 3.431 18.107 ( -3.139 0.000 0.000) 3.139 18.161 ( -0.925 0.000 0.000) 0.925 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 6.870 0.000 0.000) 6.870 0.661 ( -10.174 0.000 0.000) 10.174 0.935 ( 16.240 0.000 0.000) 16.240 1.071 ( 4.883 0.000 0.000) 4.883 1.151 ( -1.320 0.000 0.000) 1.320 1.181 ( -0.653 0.000 0.000) 0.653 1.189 ( 2.293 0.000 0.000) 2.293 1.248 ( -12.862 0.000 0.000) 12.862 1.464 ( 0.908 0.000 0.000) 0.908 1.466 ( 2.099 0.000 0.000) 2.099 1.471 ( -3.481 0.000 0.000) 3.481 1.532 ( -7.265 0.000 0.000) 7.265 1.532 ( -6.341 0.000 0.000) 6.341 1.572 ( -5.118 0.000 0.000) 5.118 1.687 ( 5.695 0.000 0.000) 5.695 1.805 ( -4.535 0.000 0.000) 4.535 1.893 ( 5.830 0.000 0.000) 5.830 1.914 ( 3.046 0.000 0.000) 3.046 1.945 ( -0.128 0.000 0.000) 0.128 1.950 ( -1.204 0.000 0.000) 1.204 2.000 ( 8.509 0.000 0.000) 8.509 2.027 ( 3.816 0.000 0.000) 3.816 2.048 ( 4.433 0.000 0.000) 4.433 2.134 ( -6.164 0.000 0.000) 6.164 2.334 ( 4.614 0.000 0.000) 4.614 2.351 ( 5.564 0.000 0.000) 5.564 2.510 ( 4.992 0.000 0.000) 4.992 2.582 ( -1.815 0.000 0.000) 1.815 2.587 ( 0.766 0.000 0.000) 0.766 2.615 ( -2.034 0.000 0.000) 2.034 2.620 ( -1.282 0.000 0.000) 1.282 2.642 ( -1.051 0.000 0.000) 1.051 2.692 ( -2.316 0.000 0.000) 2.316 2.692 ( -2.775 0.000 0.000) 2.775 2.704 ( 1.088 0.000 0.000) 1.088 2.751 ( -3.321 0.000 0.000) 3.321 2.860 ( -3.381 0.000 0.000) 3.381 2.868 ( -3.561 0.000 0.000) 3.561 2.929 ( 3.713 0.000 0.000) 3.713 2.973 ( -0.383 0.000 0.000) 0.383 3.021 ( 1.856 0.000 0.000) 1.856 3.099 ( -2.530 0.000 0.000) 2.530 3.216 ( 1.359 0.000 0.000) 1.359 3.235 ( 1.439 0.000 0.000) 1.439 3.260 ( -3.164 0.000 0.000) 3.164 3.268 ( -1.254 0.000 0.000) 1.254 3.284 ( 4.886 0.000 0.000) 4.886 3.290 ( 0.155 0.000 0.000) 0.155 3.297 ( -0.964 0.000 0.000) 0.964 3.412 ( -5.072 0.000 0.000) 5.072 3.459 ( -1.650 0.000 0.000) 1.650 3.464 ( -3.126 0.000 0.000) 3.126 3.693 ( 1.798 0.000 0.000) 1.798 3.713 ( 0.249 0.000 0.000) 0.249 3.726 ( 6.866 0.000 0.000) 6.866 3.829 ( 2.242 0.000 0.000) 2.242 3.832 ( 2.449 0.000 0.000) 2.449 3.895 ( 2.775 0.000 0.000) 2.775 3.896 ( -7.383 0.000 0.000) 7.383 3.904 ( 2.304 0.000 0.000) 2.304 3.943 ( 6.455 0.000 0.000) 6.455 4.022 ( -0.252 0.000 0.000) 0.252 4.025 ( 0.393 0.000 0.000) 0.393 4.045 ( -1.284 0.000 0.000) 1.284 4.057 ( -3.302 0.000 0.000) 3.302 4.067 ( -1.665 0.000 0.000) 1.665 4.193 ( 0.620 0.000 0.000) 0.620 4.214 ( -1.326 0.000 0.000) 1.326 4.412 ( 3.789 0.000 0.000) 3.789 4.491 ( -3.768 0.000 0.000) 3.768 4.543 ( 9.717 0.000 0.000) 9.717 4.601 ( 1.378 0.000 0.000) 1.378 4.627 ( -1.188 0.000 0.000) 1.188 4.664 ( 12.114 0.000 0.000) 12.114 4.671 ( -2.622 0.000 0.000) 2.622 4.822 ( 5.010 0.000 0.000) 5.010 4.851 ( -2.367 0.000 0.000) 2.367 4.893 ( -5.358 0.000 0.000) 5.358 4.970 ( 3.335 0.000 0.000) 3.335 5.080 ( -7.760 0.000 0.000) 7.760 5.276 ( 6.039 0.000 0.000) 6.039 5.339 ( 4.117 0.000 0.000) 4.117 5.431 ( -8.830 0.000 0.000) 8.830 5.458 ( -7.339 0.000 0.000) 7.339 6.163 ( 0.089 0.000 0.000) 0.089 6.164 ( -0.037 0.000 0.000) 0.037 6.382 ( -0.253 0.000 0.000) 0.253 6.384 ( -0.430 0.000 0.000) 0.430 6.643 ( 2.143 0.000 0.000) 2.143 6.727 ( -5.667 0.000 0.000) 5.667 6.914 ( 3.255 0.000 0.000) 3.255 7.002 ( -5.516 0.000 0.000) 5.516 7.860 ( 2.000 0.000 0.000) 2.000 7.876 ( 2.510 0.000 0.000) 2.510 7.902 ( -1.793 0.000 0.000) 1.793 7.932 ( -2.636 0.000 0.000) 2.636 9.404 ( 5.268 0.000 0.000) 5.268 9.489 ( -2.237 0.000 0.000) 2.237 9.602 ( -0.355 0.000 0.000) 0.355 9.607 ( -0.789 0.000 0.000) 0.789 9.683 ( 0.015 0.000 0.000) 0.015 9.704 ( -2.813 0.000 0.000) 2.813 9.843 ( 2.526 0.000 0.000) 2.526 9.894 ( -2.499 0.000 0.000) 2.499 10.791 ( 2.977 0.000 0.000) 2.977 10.830 ( -0.705 0.000 0.000) 0.705 11.116 ( 7.801 0.000 0.000) 7.801 11.264 ( -6.929 0.000 0.000) 6.929 14.959 ( 0.740 0.000 0.000) 0.740 14.968 ( -0.072 0.000 0.000) 0.072 15.570 ( 1.046 0.000 0.000) 1.046 15.634 ( -5.318 0.000 0.000) 5.318 15.830 ( 3.636 0.000 0.000) 3.636 15.841 ( 2.781 0.000 0.000) 2.781 16.272 ( 11.519 0.000 0.000) 11.519 16.511 ( -11.784 0.000 0.000) 11.784 17.956 ( 3.804 0.000 0.000) 3.804 18.034 ( -3.823 0.000 0.000) 3.823 18.045 ( 4.198 0.000 0.000) 4.198 18.121 ( -3.046 0.000 0.000) 3.046 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 14.193 0.000) 14.193 0.279 ( 0.000 14.264 0.000) 14.264 0.762 ( 0.000 33.732 0.000) 33.732 0.799 ( 0.000 8.425 0.000) 8.425 0.942 ( 0.000 -15.864 0.000) 15.864 0.982 ( 0.000 3.463 0.000) 3.463 1.017 ( 0.000 -7.224 0.000) 7.224 1.384 ( 0.000 -10.630 0.000) 10.630 1.421 ( 0.000 0.539 0.000) 0.539 1.554 ( 0.000 -6.168 0.000) 6.168 1.559 ( 0.000 -6.754 0.000) 6.754 1.606 ( 0.000 -7.307 0.000) 7.307 1.700 ( 0.000 4.307 0.000) 4.307 1.704 ( 0.000 6.112 0.000) 6.112 1.807 ( 0.000 2.102 0.000) 2.102 1.844 ( 0.000 -1.778 0.000) 1.778 1.854 ( 0.000 -3.063 0.000) 3.063 1.888 ( 0.000 3.887 0.000) 3.887 2.042 ( 0.000 7.939 0.000) 7.939 2.043 ( 0.000 10.583 0.000) 10.583 2.085 ( 0.000 6.778 0.000) 6.778 2.091 ( 0.000 4.903 0.000) 4.903 2.140 ( 0.000 9.746 0.000) 9.746 2.259 ( 0.000 -0.503 0.000) 0.503 2.298 ( 0.000 -1.617 0.000) 1.617 2.366 ( 0.000 -1.380 0.000) 1.380 2.368 ( 0.000 -1.516 0.000) 1.516 2.461 ( 0.000 0.216 0.000) 0.216 2.468 ( 0.000 -3.966 0.000) 3.966 2.652 ( 0.000 -6.531 0.000) 6.531 2.654 ( 0.000 -14.285 0.000) 14.285 2.689 ( 0.000 -9.799 0.000) 9.799 2.719 ( 0.000 -1.186 0.000) 1.186 2.739 ( 0.000 3.768 0.000) 3.768 2.782 ( 0.000 -1.125 0.000) 1.125 2.793 ( 0.000 5.730 0.000) 5.730 2.895 ( 0.000 -0.532 0.000) 0.532 2.896 ( 0.000 -2.910 0.000) 2.910 2.901 ( 0.000 1.929 0.000) 1.929 2.960 ( 0.000 0.323 0.000) 0.323 2.961 ( 0.000 2.686 0.000) 2.686 3.023 ( 0.000 0.406 0.000) 0.406 3.132 ( 0.000 -0.518 0.000) 0.518 3.144 ( 0.000 -3.945 0.000) 3.945 3.206 ( 0.000 -0.165 0.000) 0.165 3.265 ( 0.000 -6.299 0.000) 6.299 3.320 ( 0.000 -0.542 0.000) 0.542 3.325 ( 0.000 -2.568 0.000) 2.568 3.350 ( 0.000 -3.917 0.000) 3.917 3.351 ( 0.000 -2.193 0.000) 2.193 3.476 ( 0.000 -0.776 0.000) 0.776 3.486 ( 0.000 3.320 0.000) 3.320 3.518 ( 0.000 1.916 0.000) 1.916 3.575 ( 0.000 -3.732 0.000) 3.732 3.684 ( 0.000 1.324 0.000) 1.324 3.686 ( 0.000 0.807 0.000) 0.807 3.705 ( 0.000 4.784 0.000) 4.784 3.730 ( 0.000 -1.073 0.000) 1.073 3.758 ( 0.000 -1.079 0.000) 1.079 3.774 ( 0.000 4.952 0.000) 4.952 3.912 ( 0.000 11.019 0.000) 11.019 3.922 ( 0.000 0.373 0.000) 0.373 3.967 ( 0.000 -0.814 0.000) 0.814 4.107 ( 0.000 2.889 0.000) 2.889 4.140 ( 0.000 1.219 0.000) 1.219 4.181 ( 0.000 0.849 0.000) 0.849 4.243 ( 0.000 -2.928 0.000) 2.928 4.248 ( 0.000 -2.510 0.000) 2.510 4.266 ( 0.000 0.510 0.000) 0.510 4.343 ( 0.000 2.089 0.000) 2.089 4.467 ( 0.000 -0.979 0.000) 0.979 4.473 ( 0.000 -6.078 0.000) 6.078 4.547 ( 0.000 1.750 0.000) 1.750 4.643 ( 0.000 1.854 0.000) 1.854 4.657 ( 0.000 -2.507 0.000) 2.507 4.671 ( 0.000 -0.657 0.000) 0.657 4.807 ( 0.000 1.783 0.000) 1.783 4.832 ( 0.000 0.355 0.000) 0.355 5.073 ( 0.000 0.503 0.000) 0.503 5.103 ( 0.000 -0.625 0.000) 0.625 5.187 ( 0.000 4.006 0.000) 4.006 5.468 ( 0.000 -7.058 0.000) 7.058 5.791 ( 0.000 0.073 0.000) 0.073 5.799 ( 0.000 -0.438 0.000) 0.438 6.190 ( 0.000 2.585 0.000) 2.585 6.214 ( 0.000 2.618 0.000) 2.618 6.340 ( 0.000 -3.858 0.000) 3.858 6.371 ( 0.000 -3.622 0.000) 3.622 6.592 ( 0.000 5.052 0.000) 5.052 6.629 ( 0.000 3.433 0.000) 3.433 6.777 ( 0.000 -2.457 0.000) 2.457 6.806 ( 0.000 -3.873 0.000) 3.873 7.861 ( 0.000 3.106 0.000) 3.106 7.907 ( 0.000 7.553 0.000) 7.553 7.960 ( 0.000 1.094 0.000) 1.094 8.437 ( 0.000 -14.789 0.000) 14.789 9.290 ( 0.000 4.860 0.000) 4.860 9.580 ( 0.000 13.109 0.000) 13.109 9.632 ( 0.000 -7.249 0.000) 7.249 9.713 ( 0.000 3.222 0.000) 3.222 9.781 ( 0.000 0.288 0.000) 0.288 9.954 ( 0.000 -4.043 0.000) 4.043 10.148 ( 0.000 3.496 0.000) 3.496 10.300 ( 0.000 -2.721 0.000) 2.721 10.598 ( 0.000 0.668 0.000) 0.668 10.599 ( 0.000 4.149 0.000) 4.149 10.601 ( 0.000 0.467 0.000) 0.467 10.902 ( 0.000 -7.077 0.000) 7.077 15.047 ( 0.000 10.694 0.000) 10.694 15.549 ( 0.000 -8.198 0.000) 8.198 15.580 ( 0.000 3.365 0.000) 3.365 15.589 ( 0.000 2.766 0.000) 2.766 15.746 ( 0.000 -3.233 0.000) 3.233 15.826 ( 0.000 -7.655 0.000) 7.655 16.144 ( 0.000 6.988 0.000) 6.988 16.373 ( 0.000 -3.339 0.000) 3.339 17.798 ( 0.000 1.463 0.000) 1.463 17.879 ( 0.000 -1.563 0.000) 1.563 18.136 ( 0.000 0.863 0.000) 0.863 18.188 ( 0.000 -1.141 0.000) 1.141 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 9.451 8.824 0.000) 12.930 0.578 ( 15.856 9.391 0.000) 18.428 0.797 ( 1.903 -0.220 0.000) 1.915 0.889 ( 12.133 20.470 0.000) 23.796 0.967 ( 2.503 -10.951 0.000) 11.234 0.971 ( 3.715 9.715 0.000) 10.401 1.241 ( 13.043 -6.523 0.000) 14.583 1.409 ( -0.019 -7.251 0.000) 7.251 1.409 ( -1.736 3.173 0.000) 3.617 1.447 ( -6.455 -2.291 0.000) 6.849 1.552 ( -1.011 -2.768 0.000) 2.947 1.602 ( 1.070 -4.049 0.000) 4.188 1.670 ( -3.513 -1.252 0.000) 3.729 1.742 ( 1.034 0.953 0.000) 1.406 1.758 ( -5.204 -3.955 0.000) 6.536 1.767 ( -4.402 -1.964 0.000) 4.820 1.788 ( -2.730 4.179 0.000) 4.991 1.856 ( -3.218 1.426 0.000) 3.520 1.945 ( -8.996 2.225 0.000) 9.267 1.983 ( -6.911 6.066 0.000) 9.196 2.011 ( -0.918 3.829 0.000) 3.937 2.107 ( -1.466 8.752 0.000) 8.874 2.215 ( -2.546 3.979 0.000) 4.724 2.223 ( 8.511 6.019 0.000) 10.424 2.288 ( -0.934 5.068 0.000) 5.154 2.356 ( -4.493 0.064 0.000) 4.493 2.393 ( 5.639 -4.767 0.000) 7.384 2.488 ( -2.648 -0.379 0.000) 2.675 2.534 ( 6.356 -3.180 0.000) 7.107 2.560 ( -2.391 -5.258 0.000) 5.776 2.593 ( -5.556 -1.704 0.000) 5.812 2.666 ( 1.773 -5.578 0.000) 5.853 2.702 ( 0.745 -8.319 0.000) 8.352 2.718 ( -0.882 3.470 0.000) 3.580 2.791 ( -0.287 -3.906 0.000) 3.916 2.799 ( -0.142 4.956 0.000) 4.958 2.859 ( -1.278 -1.608 0.000) 2.054 2.907 ( -2.571 0.706 0.000) 2.666 2.933 ( 1.044 2.576 0.000) 2.779 2.979 ( 5.088 -0.084 0.000) 5.089 3.006 ( -1.807 2.490 0.000) 3.076 3.091 ( 4.517 -6.507 0.000) 7.921 3.100 ( -0.965 -1.531 0.000) 1.809 3.137 ( -0.888 -3.897 0.000) 3.997 3.216 ( -0.025 -3.194 0.000) 3.194 3.298 ( -0.096 -5.447 0.000) 5.448 3.323 ( -2.597 -1.584 0.000) 3.042 3.326 ( 4.867 1.169 0.000) 5.005 3.361 ( 1.418 -0.289 0.000) 1.447 3.462 ( 5.197 1.030 0.000) 5.299 3.479 ( 3.409 -1.985 0.000) 3.945 3.513 ( 1.016 0.658 0.000) 1.211 3.562 ( 2.283 0.482 0.000) 2.334 3.620 ( 2.840 -3.957 0.000) 4.870 3.629 ( 0.145 4.768 0.000) 4.770 3.701 ( 1.437 0.495 0.000) 1.520 3.704 ( -0.267 2.862 0.000) 2.875 3.738 ( -0.119 -0.964 0.000) 0.971 3.794 ( 2.788 0.586 0.000) 2.849 3.875 ( -1.734 8.393 0.000) 8.570 3.891 ( 5.332 2.171 0.000) 5.757 4.001 ( 5.574 -0.083 0.000) 5.575 4.093 ( 9.879 -0.843 0.000) 9.914 4.107 ( 0.672 3.489 0.000) 3.553 4.112 ( -4.045 -0.643 0.000) 4.095 4.127 ( -1.115 1.793 0.000) 2.111 4.172 ( -2.810 1.326 0.000) 3.108 4.237 ( -1.822 -1.904 0.000) 2.635 4.258 ( 1.115 -2.964 0.000) 3.167 4.317 ( -1.850 4.838 0.000) 5.180 4.374 ( -6.529 -5.066 0.000) 8.264 4.510 ( 2.043 -2.157 0.000) 2.971 4.577 ( -3.939 -0.340 0.000) 3.953 4.603 ( -1.843 -0.551 0.000) 1.924 4.604 ( 5.088 2.506 0.000) 5.672 4.705 ( 3.991 -1.925 0.000) 4.431 4.782 ( 0.882 4.736 0.000) 4.817 4.901 ( 0.019 -2.546 0.000) 2.546 5.137 ( 2.367 0.268 0.000) 2.382 5.153 ( -3.315 3.623 0.000) 4.911 5.164 ( 5.748 -1.362 0.000) 5.907 5.393 ( -6.740 -5.535 0.000) 8.722 5.728 ( -5.055 0.220 0.000) 5.060 5.753 ( -4.926 -0.782 0.000) 4.988 6.188 ( -0.126 2.489 0.000) 2.492 6.202 ( -0.587 2.590 0.000) 2.655 6.341 ( -0.012 -3.996 0.000) 3.996 6.370 ( -0.534 -3.900 0.000) 3.936 6.633 ( 2.916 4.157 0.000) 5.078 6.798 ( 4.368 -2.196 0.000) 4.889 6.814 ( 0.751 -3.209 0.000) 3.296 6.910 ( 11.918 -10.496 0.000) 15.881 7.858 ( -0.115 3.012 0.000) 3.014 7.901 ( -0.515 6.479 0.000) 6.499 7.954 ( -0.547 0.605 0.000) 0.816 8.243 ( -13.300 -1.189 0.000) 13.353 9.300 ( 1.228 5.074 0.000) 5.220 9.579 ( -0.183 11.512 0.000) 11.514 9.614 ( -1.505 -5.212 0.000) 5.425 9.719 ( 0.674 0.689 0.000) 0.964 9.753 ( -1.979 0.033 0.000) 1.979 9.830 ( -12.171 6.462 0.000) 13.780 9.965 ( -5.303 0.848 0.000) 5.371 10.053 ( -10.634 1.100 0.000) 10.691 10.638 ( 4.923 2.250 0.000) 5.413 10.722 ( 8.773 -1.106 0.000) 8.842 10.726 ( 8.365 4.466 0.000) 9.482 11.199 ( 9.568 -18.630 0.000) 20.944 15.047 ( 0.098 10.377 0.000) 10.378 15.386 ( -18.144 19.916 0.000) 26.942 15.532 ( -1.248 -7.812 0.000) 7.911 15.618 ( 1.274 1.492 0.000) 1.962 15.644 ( 4.933 2.935 0.000) 5.740 15.817 ( 6.627 -3.700 0.000) 7.590 15.983 ( -5.250 7.293 0.000) 8.986 16.642 ( 3.085 -20.194 0.000) 20.429 17.825 ( 2.509 1.274 0.000) 2.814 17.896 ( 1.762 -1.408 0.000) 2.256 18.140 ( -0.049 0.377 0.000) 0.380 18.172 ( -1.293 -0.775 0.000) 1.507 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 14.495 3.937 0.000) 15.020 0.719 ( 0.247 18.713 0.000) 18.715 0.904 ( 7.267 0.223 0.000) 7.271 0.995 ( 4.276 -1.526 0.000) 4.540 1.050 ( 1.086 9.315 0.000) 9.378 1.178 ( 8.184 -4.781 0.000) 9.478 1.289 ( -4.830 2.333 0.000) 5.364 1.294 ( -5.517 4.417 0.000) 7.068 1.441 ( -1.782 0.135 0.000) 1.788 1.441 ( 3.317 -5.337 0.000) 6.284 1.520 ( -4.510 -4.066 0.000) 6.072 1.556 ( -5.113 -2.878 0.000) 5.867 1.618 ( -7.761 -6.307 0.000) 10.001 1.667 ( 1.976 -2.401 0.000) 3.110 1.698 ( -0.186 -2.977 0.000) 2.983 1.755 ( -0.497 -9.787 0.000) 9.799 1.774 ( -2.996 0.269 0.000) 3.008 1.808 ( -1.773 3.055 0.000) 3.532 1.848 ( 6.668 6.318 0.000) 9.186 1.867 ( 0.928 -1.074 0.000) 1.419 1.995 ( -0.502 5.032 0.000) 5.057 2.144 ( 2.217 9.729 0.000) 9.978 2.178 ( -0.866 9.722 0.000) 9.761 2.263 ( 0.259 4.284 0.000) 4.292 2.286 ( -1.512 0.422 0.000) 1.570 2.368 ( 1.432 6.845 0.000) 6.993 2.430 ( -0.027 0.033 0.000) 0.043 2.482 ( 2.855 -5.348 0.000) 6.062 2.502 ( -1.578 -4.594 0.000) 4.857 2.586 ( 3.524 -2.509 0.000) 4.326 2.605 ( 0.545 -4.128 0.000) 4.164 2.677 ( -2.370 -0.291 0.000) 2.387 2.695 ( -0.897 -3.011 0.000) 3.142 2.714 ( -0.676 -1.794 0.000) 1.917 2.771 ( -2.096 3.201 0.000) 3.826 2.799 ( 1.358 -6.331 0.000) 6.475 2.870 ( 2.547 -1.690 0.000) 3.057 2.896 ( 0.765 1.166 0.000) 1.395 2.906 ( -3.546 3.179 0.000) 4.762 2.963 ( -1.424 0.584 0.000) 1.539 3.070 ( -4.280 -2.562 0.000) 4.989 3.083 ( 0.979 0.231 0.000) 1.006 3.107 ( 4.851 -2.490 0.000) 5.452 3.160 ( 2.297 -5.713 0.000) 6.157 3.226 ( 0.876 -1.983 0.000) 2.168 3.293 ( -0.056 2.344 0.000) 2.345 3.295 ( -0.141 -1.550 0.000) 1.556 3.384 ( -0.993 3.106 0.000) 3.261 3.392 ( 0.636 3.981 0.000) 4.032 3.453 ( -4.921 -1.157 0.000) 5.055 3.458 ( 0.535 1.069 0.000) 1.195 3.570 ( -4.002 -0.928 0.000) 4.109 3.616 ( -2.757 -3.203 0.000) 4.227 3.638 ( 5.110 -7.707 0.000) 9.247 3.656 ( 3.207 1.607 0.000) 3.587 3.706 ( 0.844 1.771 0.000) 1.961 3.767 ( 4.311 2.575 0.000) 5.022 3.770 ( 4.655 -1.682 0.000) 4.950 3.849 ( 2.198 -0.114 0.000) 2.201 3.905 ( 3.846 5.190 0.000) 6.460 3.925 ( -1.754 3.126 0.000) 3.584 4.029 ( 1.006 -2.517 0.000) 2.711 4.091 ( 1.194 -1.271 0.000) 1.744 4.098 ( -0.823 0.578 0.000) 1.006 4.106 ( -0.515 2.878 0.000) 2.923 4.121 ( -7.183 -1.403 0.000) 7.319 4.270 ( 1.981 -1.219 0.000) 2.326 4.274 ( -0.618 1.536 0.000) 1.656 4.305 ( 1.945 1.941 0.000) 2.748 4.319 ( 10.646 2.840 0.000) 11.018 4.391 ( 12.174 -1.280 0.000) 12.241 4.521 ( -1.671 -2.239 0.000) 2.794 4.542 ( 1.208 -2.595 0.000) 2.862 4.583 ( -0.420 -2.328 0.000) 2.366 4.697 ( 3.216 2.565 0.000) 4.114 4.791 ( 3.890 -1.473 0.000) 4.160 4.811 ( 1.980 4.417 0.000) 4.840 4.911 ( 1.393 -1.102 0.000) 1.776 5.056 ( -6.030 2.888 0.000) 6.686 5.191 ( 3.176 0.787 0.000) 3.272 5.227 ( -8.840 -3.341 0.000) 9.450 5.253 ( 3.265 -1.712 0.000) 3.686 5.600 ( -7.395 -0.114 0.000) 7.396 5.613 ( -8.195 -0.679 0.000) 8.224 6.186 ( 0.005 2.331 0.000) 2.331 6.193 ( -0.292 2.456 0.000) 2.473 6.338 ( -0.285 -4.027 0.000) 4.037 6.354 ( -0.865 -3.838 0.000) 3.934 6.673 ( 0.956 3.844 0.000) 3.961 6.832 ( -1.150 1.072 0.000) 1.572 6.836 ( 1.447 -2.743 0.000) 3.101 7.014 ( -0.903 -7.960 0.000) 8.011 7.866 ( 1.007 2.549 0.000) 2.741 7.892 ( -0.252 4.678 0.000) 4.685 7.939 ( -0.906 0.274 0.000) 0.946 8.040 ( -6.291 1.984 0.000) 6.597 9.349 ( 3.522 4.451 0.000) 5.675 9.566 ( -1.416 6.838 0.000) 6.983 9.585 ( -1.099 -3.483 0.000) 3.652 9.665 ( -4.748 2.310 0.000) 5.280 9.707 ( -1.083 0.885 0.000) 1.398 9.760 ( 2.175 -2.273 0.000) 3.146 9.827 ( -7.014 0.870 0.000) 7.068 9.929 ( -3.227 -1.710 0.000) 3.652 10.752 ( 5.393 3.561 0.000) 6.463 10.853 ( 3.688 4.788 0.000) 6.044 10.910 ( 8.863 -2.652 0.000) 9.252 11.256 ( -1.655 -11.670 0.000) 11.787 15.054 ( 0.649 9.912 0.000) 9.933 15.174 ( -5.220 15.925 0.000) 16.759 15.506 ( -1.027 -7.055 0.000) 7.129 15.627 ( -1.876 -5.979 0.000) 6.266 15.772 ( 6.903 3.449 0.000) 7.717 15.908 ( -1.083 10.327 0.000) 10.384 15.990 ( 9.712 -4.906 0.000) 10.881 16.571 ( -7.318 -15.160 0.000) 16.834 17.890 ( 3.611 1.007 0.000) 3.749 17.950 ( 3.422 -1.239 0.000) 3.639 18.109 ( -2.782 0.361 0.000) 2.805 18.149 ( -1.320 -1.036 0.000) 1.678 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 4.110 18.529 0.000) 18.979 0.871 ( -4.537 14.729 0.000) 15.412 0.963 ( 11.767 4.114 0.000) 12.466 1.091 ( 4.150 3.186 0.000) 5.232 1.100 ( 4.915 -3.027 0.000) 5.772 1.207 ( -2.174 1.181 0.000) 2.474 1.262 ( -10.251 0.174 0.000) 10.252 1.262 ( -1.969 4.040 0.000) 4.494 1.309 ( 4.118 -9.020 0.000) 9.916 1.391 ( -4.030 -4.206 0.000) 5.825 1.440 ( -7.931 -7.468 0.000) 10.893 1.441 ( -6.328 -5.267 0.000) 8.233 1.466 ( 3.019 -0.970 0.000) 3.171 1.589 ( -6.926 -0.584 0.000) 6.950 1.757 ( 2.577 -0.344 0.000) 2.600 1.770 ( 1.416 -5.664 0.000) 5.839 1.828 ( 4.393 -0.251 0.000) 4.400 1.844 ( 2.199 0.663 0.000) 2.297 1.952 ( 1.602 -2.504 0.000) 2.973 1.959 ( 3.255 -3.175 0.000) 4.547 2.042 ( 4.347 6.872 0.000) 8.131 2.079 ( -2.602 7.354 0.000) 7.801 2.223 ( 1.278 8.911 0.000) 9.002 2.272 ( -3.364 6.422 0.000) 7.250 2.317 ( 1.718 -0.607 0.000) 1.822 2.328 ( 3.495 -1.544 0.000) 3.821 2.483 ( 1.275 -2.817 0.000) 3.092 2.502 ( -0.807 -4.827 0.000) 4.894 2.536 ( 3.851 -0.749 0.000) 3.923 2.588 ( -1.385 -1.613 0.000) 2.126 2.625 ( -0.869 -2.022 0.000) 2.200 2.626 ( -1.725 0.343 0.000) 1.759 2.687 ( 1.338 0.683 0.000) 1.502 2.706 ( -0.331 1.256 0.000) 1.299 2.736 ( -0.351 0.528 0.000) 0.634 2.776 ( -3.415 -3.576 0.000) 4.945 2.854 ( -0.632 2.650 0.000) 2.724 2.874 ( -2.049 1.135 0.000) 2.342 2.935 ( 2.171 -0.182 0.000) 2.179 2.956 ( 0.115 -1.612 0.000) 1.616 3.020 ( 0.586 0.912 0.000) 1.084 3.075 ( -2.256 -0.537 0.000) 2.319 3.205 ( 3.810 -1.197 0.000) 3.994 3.208 ( 2.462 -4.420 0.000) 5.059 3.248 ( 1.419 -1.874 0.000) 2.351 3.287 ( -0.385 0.157 0.000) 0.416 3.292 ( -1.200 1.141 0.000) 1.656 3.324 ( -4.462 3.877 0.000) 5.911 3.349 ( -0.155 3.886 0.000) 3.889 3.398 ( -3.057 0.004 0.000) 3.057 3.449 ( -0.856 -0.071 0.000) 0.859 3.471 ( -3.447 0.950 0.000) 3.576 3.618 ( 3.631 -4.076 0.000) 5.459 3.682 ( -1.502 -1.395 0.000) 2.050 3.702 ( 4.105 -5.362 0.000) 6.753 3.782 ( 3.284 -0.939 0.000) 3.416 3.802 ( -1.888 -5.120 0.000) 5.457 3.834 ( -3.955 -1.170 0.000) 4.124 3.865 ( 3.664 -2.738 0.000) 4.574 3.901 ( -0.361 -1.758 0.000) 1.795 3.975 ( 2.113 4.204 0.000) 4.705 3.991 ( -0.881 1.838 0.000) 2.039 4.084 ( 0.780 4.728 0.000) 4.792 4.086 ( -0.399 3.194 0.000) 3.218 4.100 ( 0.848 -0.438 0.000) 0.954 4.121 ( 0.014 0.364 0.000) 0.365 4.269 ( 0.419 5.277 0.000) 5.294 4.281 ( -0.241 3.176 0.000) 3.185 4.363 ( 3.318 -2.283 0.000) 4.027 4.423 ( -1.737 -2.401 0.000) 2.964 4.553 ( 2.057 -1.030 0.000) 2.301 4.559 ( 0.440 -3.158 0.000) 3.188 4.611 ( 5.992 -0.072 0.000) 5.992 4.659 ( 11.972 -0.772 0.000) 11.997 4.714 ( -2.041 2.847 0.000) 3.503 4.829 ( -2.267 -2.000 0.000) 3.023 4.863 ( 2.843 2.836 0.000) 4.016 4.925 ( -5.295 2.861 0.000) 6.019 4.955 ( 3.004 -1.338 0.000) 3.289 5.057 ( -7.264 -2.118 0.000) 7.567 5.279 ( 5.826 0.440 0.000) 5.842 5.324 ( 4.512 -1.248 0.000) 4.682 5.430 ( -8.633 0.012 0.000) 8.633 5.449 ( -7.505 -0.729 0.000) 7.540 6.188 ( 0.099 2.255 0.000) 2.257 6.190 ( -0.094 2.328 0.000) 2.330 6.333 ( -0.043 -3.846 0.000) 3.846 6.339 ( -0.587 -3.739 0.000) 3.785 6.696 ( 2.030 4.251 0.000) 4.711 6.765 ( -4.328 3.354 0.000) 5.476 6.878 ( 2.802 -3.222 0.000) 4.270 6.950 ( -4.018 -4.275 0.000) 5.867 7.897 ( 0.783 2.812 0.000) 2.919 7.899 ( 2.214 1.747 0.000) 2.820 7.918 ( -1.097 1.165 0.000) 1.600 7.953 ( -3.068 1.210 0.000) 3.298 9.432 ( 4.366 2.702 0.000) 5.134 9.514 ( -3.480 2.369 0.000) 4.210 9.576 ( 0.275 -2.425 0.000) 2.441 9.600 ( -2.130 -0.734 0.000) 2.252 9.702 ( 0.504 1.682 0.000) 1.756 9.730 ( -2.615 2.411 0.000) 3.557 9.813 ( 2.805 -2.610 0.000) 3.832 9.870 ( -2.783 -2.417 0.000) 3.686 10.840 ( 3.208 4.444 0.000) 5.481 10.881 ( -0.615 4.808 0.000) 4.847 11.068 ( 6.666 -4.347 0.000) 7.958 11.184 ( -4.799 -6.916 0.000) 8.418 15.075 ( 1.309 10.093 0.000) 10.177 15.108 ( -2.083 11.778 0.000) 11.960 15.503 ( 1.071 -6.323 0.000) 6.413 15.555 ( -3.837 -6.682 0.000) 7.705 15.890 ( 3.925 4.600 0.000) 6.047 15.919 ( 0.651 7.723 0.000) 7.750 16.194 ( 10.101 -6.916 0.000) 12.242 16.395 ( -9.466 -10.351 0.000) 14.027 17.966 ( 3.773 0.967 0.000) 3.895 18.029 ( 4.061 -1.397 0.000) 4.295 18.042 ( -3.624 0.824 0.000) 3.717 18.104 ( -3.109 -1.481 0.000) 3.444 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 -17.085 0.000) 17.085 0.585 ( 0.000 17.085 0.000) 17.085 0.596 ( 0.000 -15.905 0.000) 15.905 0.596 ( 0.000 15.905 0.000) 15.905 1.089 ( 0.000 -4.426 0.000) 4.426 1.089 ( 0.000 4.426 0.000) 4.426 1.329 ( 0.000 -11.822 0.000) 11.822 1.329 ( 0.000 11.822 0.000) 11.822 1.343 ( 0.000 -18.962 0.000) 18.962 1.343 ( 0.000 18.962 0.000) 18.962 1.455 ( 0.000 -4.332 0.000) 4.332 1.455 ( 0.000 4.332 0.000) 4.332 1.751 ( 0.000 -4.891 0.000) 4.891 1.751 ( 0.000 4.891 0.000) 4.891 1.822 ( 0.000 -0.396 0.000) 0.396 1.822 ( 0.000 0.396 0.000) 0.396 1.887 ( 0.000 -5.221 0.000) 5.221 1.887 ( 0.000 5.221 0.000) 5.221 2.186 ( 0.000 -1.802 0.000) 1.802 2.186 ( 0.000 1.802 0.000) 1.802 2.193 ( 0.000 -2.917 0.000) 2.917 2.193 ( 0.000 2.917 0.000) 2.917 2.227 ( 0.000 -2.862 0.000) 2.862 2.227 ( 0.000 2.862 0.000) 2.862 2.338 ( 0.000 -1.190 0.000) 1.190 2.338 ( 0.000 1.190 0.000) 1.190 2.390 ( 0.000 -1.484 0.000) 1.484 2.390 ( 0.000 1.484 0.000) 1.484 2.433 ( 0.000 -12.618 0.000) 12.618 2.433 ( 0.000 12.618 0.000) 12.618 2.534 ( 0.000 -3.674 0.000) 3.674 2.534 ( 0.000 3.674 0.000) 3.674 2.736 ( 0.000 -2.430 0.000) 2.430 2.736 ( 0.000 2.430 0.000) 2.430 2.818 ( 0.000 -3.277 0.000) 3.277 2.818 ( 0.000 3.277 0.000) 3.277 2.886 ( 0.000 -0.617 0.000) 0.617 2.886 ( 0.000 0.617 0.000) 0.617 2.949 ( 0.000 -2.402 0.000) 2.402 2.949 ( 0.000 2.402 0.000) 2.402 3.038 ( 0.000 -7.820 0.000) 7.820 3.038 ( 0.000 7.820 0.000) 7.820 3.074 ( 0.000 -3.165 0.000) 3.165 3.074 ( 0.000 3.165 0.000) 3.165 3.185 ( 0.000 -1.255 0.000) 1.255 3.185 ( 0.000 1.255 0.000) 1.255 3.310 ( 0.000 -0.312 0.000) 0.312 3.310 ( 0.000 0.312 0.000) 0.312 3.315 ( 0.000 -0.536 0.000) 0.536 3.315 ( 0.000 0.536 0.000) 0.536 3.507 ( 0.000 -2.805 0.000) 2.805 3.507 ( 0.000 2.805 0.000) 2.805 3.531 ( 0.000 -0.776 0.000) 0.776 3.531 ( 0.000 0.776 0.000) 0.776 3.706 ( 0.000 -1.092 0.000) 1.092 3.706 ( 0.000 1.092 0.000) 1.092 3.718 ( 0.000 -1.746 0.000) 1.746 3.718 ( 0.000 1.746 0.000) 1.746 3.802 ( 0.000 -2.343 0.000) 2.343 3.802 ( 0.000 2.343 0.000) 2.343 3.943 ( 0.000 -1.529 0.000) 1.529 3.943 ( 0.000 1.529 0.000) 1.529 4.103 ( 0.000 -6.645 0.000) 6.645 4.103 ( 0.000 6.645 0.000) 6.645 4.171 ( 0.000 -3.444 0.000) 3.444 4.171 ( 0.000 3.444 0.000) 3.444 4.192 ( 0.000 -2.425 0.000) 2.425 4.192 ( 0.000 2.425 0.000) 2.425 4.339 ( 0.000 -6.053 0.000) 6.053 4.339 ( 0.000 6.053 0.000) 6.053 4.419 ( 0.000 -3.719 0.000) 3.719 4.419 ( 0.000 3.719 0.000) 3.719 4.597 ( 0.000 -2.921 0.000) 2.921 4.597 ( 0.000 2.921 0.000) 2.921 4.663 ( 0.000 -0.324 0.000) 0.324 4.663 ( 0.000 0.324 0.000) 0.324 4.832 ( 0.000 -0.517 0.000) 0.517 4.832 ( 0.000 0.517 0.000) 0.517 5.088 ( 0.000 -0.792 0.000) 0.792 5.088 ( 0.000 0.792 0.000) 0.792 5.308 ( 0.000 -7.345 0.000) 7.345 5.308 ( 0.000 7.345 0.000) 7.345 5.793 ( 0.000 -0.152 0.000) 0.152 5.793 ( 0.000 0.152 0.000) 0.152 6.258 ( 0.000 -3.792 0.000) 3.792 6.258 ( 0.000 3.792 0.000) 3.792 6.287 ( 0.000 -4.119 0.000) 4.119 6.287 ( 0.000 4.119 0.000) 4.119 6.705 ( 0.000 -5.465 0.000) 5.465 6.705 ( 0.000 5.465 0.000) 5.465 6.709 ( 0.000 -3.844 0.000) 3.844 6.709 ( 0.000 3.844 0.000) 3.844 7.935 ( 0.000 -3.209 0.000) 3.209 7.935 ( 0.000 3.209 0.000) 3.209 8.130 ( 0.000 -13.433 0.000) 13.433 8.130 ( 0.000 13.433 0.000) 13.433 9.450 ( 0.000 -9.430 0.000) 9.430 9.450 ( 0.000 9.430 0.000) 9.430 9.767 ( 0.000 -1.680 0.000) 1.680 9.767 ( 0.000 1.680 0.000) 1.680 9.823 ( 0.000 -9.065 0.000) 9.065 9.823 ( 0.000 9.065 0.000) 9.065 10.228 ( 0.000 -3.925 0.000) 3.925 10.228 ( 0.000 3.925 0.000) 3.925 10.607 ( 0.000 -0.046 0.000) 0.046 10.607 ( 0.000 0.046 0.000) 0.046 10.731 ( 0.000 -8.177 0.000) 8.177 10.731 ( 0.000 8.177 0.000) 8.177 15.314 ( 0.000 -13.397 0.000) 13.397 15.314 ( 0.000 13.397 0.000) 13.397 15.664 ( 0.000 -4.182 0.000) 4.182 15.664 ( 0.000 4.182 0.000) 4.182 15.680 ( 0.000 -6.131 0.000) 6.131 15.680 ( 0.000 6.131 0.000) 6.131 16.277 ( 0.000 -5.670 0.000) 5.670 16.277 ( 0.000 5.670 0.000) 5.670 17.838 ( 0.000 -2.154 0.000) 2.154 17.838 ( 0.000 2.154 0.000) 2.154 18.160 ( 0.000 -1.370 0.000) 1.370 18.160 ( 0.000 1.370 0.000) 1.370 ======================= Grid point 16 (10/36) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 3.400 -12.306 0.000) 12.767 0.613 ( 3.400 12.306 0.000) 12.767 0.735 ( 11.128 -9.089 0.000) 14.368 0.735 ( 11.128 9.089 0.000) 14.368 1.199 ( 8.780 -1.975 0.000) 8.999 1.199 ( 8.780 1.975 0.000) 8.999 1.329 ( -1.887 -12.598 0.000) 12.739 1.329 ( -1.887 12.598 0.000) 12.739 1.369 ( 3.073 -10.482 0.000) 10.923 1.369 ( 3.073 10.482 0.000) 10.923 1.477 ( 2.286 -6.539 0.000) 6.927 1.477 ( 2.286 6.539 0.000) 6.927 1.696 ( -5.227 -4.250 0.000) 6.737 1.696 ( -5.227 4.250 0.000) 6.737 1.733 ( -7.910 -1.186 0.000) 7.998 1.733 ( -7.910 1.186 0.000) 7.998 1.855 ( -2.117 -3.799 0.000) 4.349 1.855 ( -2.117 3.799 0.000) 4.349 1.998 ( -11.388 -2.492 0.000) 11.657 1.998 ( -11.388 2.492 0.000) 11.657 2.188 ( 1.525 -10.292 0.000) 10.404 2.188 ( 1.525 10.292 0.000) 10.404 2.261 ( 1.187 -5.175 0.000) 5.310 2.261 ( 1.187 5.175 0.000) 5.310 2.386 ( -2.296 -4.109 0.000) 4.706 2.386 ( -2.296 4.109 0.000) 4.706 2.398 ( 1.977 -2.586 0.000) 3.255 2.398 ( 1.977 2.586 0.000) 3.255 2.482 ( 4.088 -7.625 0.000) 8.651 2.482 ( 4.088 7.625 0.000) 8.651 2.529 ( 1.854 -3.751 0.000) 4.184 2.529 ( 1.854 3.751 0.000) 4.184 2.694 ( -2.607 -4.502 0.000) 5.202 2.694 ( -2.607 4.502 0.000) 5.202 2.799 ( -2.016 -3.512 0.000) 4.050 2.799 ( -2.016 3.512 0.000) 4.050 2.887 ( -0.046 -2.498 0.000) 2.498 2.887 ( -0.046 2.498 0.000) 2.498 2.986 ( 1.485 -2.753 0.000) 3.128 2.986 ( 1.485 2.753 0.000) 3.128 3.039 ( 1.063 -4.633 0.000) 4.754 3.039 ( 1.063 4.633 0.000) 4.754 3.069 ( -1.113 -2.613 0.000) 2.840 3.069 ( -1.113 2.613 0.000) 2.840 3.193 ( 1.591 -2.777 0.000) 3.201 3.193 ( 1.591 2.777 0.000) 3.201 3.327 ( 1.594 -1.907 0.000) 2.485 3.327 ( 1.594 1.907 0.000) 2.485 3.388 ( 5.145 -4.084 0.000) 6.569 3.388 ( 5.145 4.084 0.000) 6.569 3.539 ( 2.414 -4.058 0.000) 4.722 3.539 ( 2.414 4.058 0.000) 4.722 3.548 ( 0.463 -1.815 0.000) 1.873 3.548 ( 0.463 1.815 0.000) 1.873 3.711 ( 0.041 -3.031 0.000) 3.031 3.711 ( 0.041 3.031 0.000) 3.031 3.718 ( 0.635 -0.943 0.000) 1.137 3.718 ( 0.635 0.943 0.000) 1.137 3.846 ( 3.868 -4.807 0.000) 6.170 3.846 ( 3.868 4.807 0.000) 6.170 4.032 ( -4.387 -6.165 0.000) 7.566 4.032 ( -4.387 6.165 0.000) 7.566 4.058 ( 8.529 -2.747 0.000) 8.961 4.058 ( 8.529 2.747 0.000) 8.961 4.173 ( 0.657 -3.142 0.000) 3.210 4.173 ( 0.657 3.142 0.000) 3.210 4.186 ( -0.168 -3.476 0.000) 3.480 4.186 ( -0.168 3.476 0.000) 3.480 4.255 ( -6.483 -5.795 0.000) 8.696 4.255 ( -6.483 5.795 0.000) 8.696 4.436 ( 0.978 -5.169 0.000) 5.261 4.436 ( 0.978 5.169 0.000) 5.261 4.587 ( -3.980 -0.885 0.000) 4.077 4.587 ( -3.980 0.885 0.000) 4.077 4.656 ( 4.840 -2.536 0.000) 5.464 4.656 ( 4.840 2.536 0.000) 5.464 4.852 ( 1.016 -2.382 0.000) 2.590 4.852 ( 1.016 2.382 0.000) 2.590 5.146 ( 3.954 -0.584 0.000) 3.996 5.146 ( 3.954 0.584 0.000) 3.996 5.260 ( -4.480 -6.382 0.000) 7.798 5.260 ( -4.480 6.382 0.000) 7.798 5.737 ( -5.114 -0.623 0.000) 5.152 5.737 ( -5.114 0.623 0.000) 5.152 6.256 ( -0.183 -3.879 0.000) 3.883 6.256 ( -0.183 3.879 0.000) 3.883 6.277 ( -0.684 -4.383 0.000) 4.436 6.277 ( -0.684 4.383 0.000) 4.436 6.729 ( 1.801 -4.703 0.000) 5.036 6.729 ( 1.801 4.703 0.000) 5.036 6.803 ( 6.674 -2.618 0.000) 7.169 6.803 ( 6.674 2.618 0.000) 7.169 7.928 ( -0.567 -2.983 0.000) 3.036 7.928 ( -0.567 2.983 0.000) 3.036 8.082 ( -4.103 -10.088 0.000) 10.890 8.082 ( -4.103 10.088 0.000) 10.890 9.455 ( 0.530 -8.813 0.000) 8.829 9.455 ( 0.530 8.813 0.000) 8.829 9.744 ( -1.658 -0.953 0.000) 1.912 9.744 ( -1.658 0.953 0.000) 1.912 9.787 ( -3.643 -7.266 0.000) 8.128 9.787 ( -3.643 7.266 0.000) 8.128 10.038 ( -11.844 -2.875 0.000) 12.188 10.038 ( -11.844 2.875 0.000) 12.188 10.687 ( 6.817 -2.173 0.000) 7.155 10.687 ( 6.817 2.173 0.000) 7.155 10.887 ( 9.298 -11.317 0.000) 14.647 10.887 ( 9.298 11.317 0.000) 14.647 15.306 ( -0.582 -12.960 0.000) 12.973 15.306 ( -0.582 12.960 0.000) 12.973 15.596 ( -6.699 -4.197 0.000) 7.905 15.596 ( -6.699 4.197 0.000) 7.905 15.726 ( 5.653 -4.589 0.000) 7.281 15.726 ( 5.653 4.589 0.000) 7.281 16.257 ( -1.892 -16.741 0.000) 16.847 16.257 ( -1.892 16.741 0.000) 16.847 17.860 ( 2.115 -1.910 0.000) 2.850 17.860 ( 2.115 1.910 0.000) 2.850 18.154 ( -0.741 -0.890 0.000) 1.158 18.154 ( -0.741 0.890 0.000) 1.158 ======================= Grid point 18 (11/36) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 10.957 -8.197 0.000) 13.684 0.765 ( 10.957 8.197 0.000) 13.684 0.926 ( 7.014 -5.155 0.000) 8.705 0.926 ( 7.014 5.155 0.000) 8.705 1.267 ( -3.734 -6.333 0.000) 7.352 1.267 ( -3.734 6.333 0.000) 7.352 1.348 ( 0.027 -4.029 0.000) 4.029 1.348 ( 0.027 4.029 0.000) 4.029 1.397 ( 1.410 -8.075 0.000) 8.198 1.397 ( 1.410 8.075 0.000) 8.198 1.497 ( -4.499 -4.047 0.000) 6.051 1.497 ( -4.499 4.047 0.000) 6.051 1.555 ( -7.222 -3.090 0.000) 7.855 1.555 ( -7.222 3.090 0.000) 7.855 1.614 ( 1.004 -3.593 0.000) 3.730 1.614 ( 1.004 3.593 0.000) 3.730 1.832 ( 0.321 -4.340 0.000) 4.352 1.832 ( 0.321 4.340 0.000) 4.352 1.849 ( -1.487 -1.209 0.000) 1.916 1.849 ( -1.487 1.209 0.000) 1.916 2.214 ( -0.544 -10.271 0.000) 10.286 2.214 ( -0.544 10.271 0.000) 10.286 2.275 ( -0.165 -3.729 0.000) 3.733 2.275 ( -0.165 3.729 0.000) 3.733 2.390 ( 4.624 -1.126 0.000) 4.760 2.390 ( 4.624 1.126 0.000) 4.760 2.398 ( -1.448 -6.042 0.000) 6.213 2.398 ( -1.448 6.042 0.000) 6.213 2.545 ( -2.170 -5.156 0.000) 5.594 2.545 ( -2.170 5.156 0.000) 5.594 2.574 ( 4.275 -5.914 0.000) 7.297 2.574 ( 4.275 5.914 0.000) 7.297 2.678 ( 1.744 -3.419 0.000) 3.838 2.678 ( 1.744 3.419 0.000) 3.838 2.748 ( -2.275 -3.071 0.000) 3.822 2.748 ( -2.275 3.071 0.000) 3.822 2.888 ( 0.352 -2.004 0.000) 2.034 2.888 ( 0.352 2.004 0.000) 2.034 2.959 ( -3.429 -1.403 0.000) 3.705 2.959 ( -3.429 1.403 0.000) 3.705 3.060 ( 0.733 -2.357 0.000) 2.468 3.060 ( 0.733 2.357 0.000) 2.468 3.087 ( 3.073 -0.934 0.000) 3.212 3.087 ( 3.073 0.934 0.000) 3.212 3.233 ( 1.774 -3.082 0.000) 3.556 3.233 ( 1.774 3.082 0.000) 3.556 3.358 ( 0.389 -3.604 0.000) 3.625 3.358 ( 0.389 3.604 0.000) 3.625 3.474 ( 2.126 -6.274 0.000) 6.624 3.474 ( 2.126 6.274 0.000) 6.624 3.525 ( -2.499 -3.991 0.000) 4.708 3.525 ( -2.499 3.991 0.000) 4.708 3.538 ( -2.346 -4.830 0.000) 5.369 3.538 ( -2.346 4.830 0.000) 5.369 3.722 ( 0.684 -4.096 0.000) 4.153 3.722 ( 0.684 4.096 0.000) 4.153 3.740 ( 2.789 -1.409 0.000) 3.125 3.740 ( 2.789 1.409 0.000) 3.125 3.919 ( 0.143 -4.993 0.000) 4.995 3.919 ( 0.143 4.993 0.000) 4.995 4.019 ( 2.574 -5.080 0.000) 5.695 4.019 ( 2.574 5.080 0.000) 5.695 4.033 ( -3.669 -4.229 0.000) 5.599 4.033 ( -3.669 4.229 0.000) 5.599 4.187 ( 0.287 -4.667 0.000) 4.676 4.187 ( 0.287 4.667 0.000) 4.676 4.193 ( 0.432 -4.946 0.000) 4.965 4.193 ( 0.432 4.946 0.000) 4.965 4.366 ( 13.427 -1.239 0.000) 13.484 4.366 ( 13.427 1.239 0.000) 13.484 4.452 ( 0.608 -6.320 0.000) 6.350 4.452 ( 0.608 6.320 0.000) 6.350 4.532 ( -1.925 -2.557 0.000) 3.201 4.532 ( -1.925 2.557 0.000) 3.201 4.750 ( 3.606 -2.394 0.000) 4.328 4.750 ( 3.606 2.394 0.000) 4.328 4.876 ( 1.605 -2.204 0.000) 2.726 4.876 ( 1.605 2.204 0.000) 2.726 5.139 ( -7.046 -4.646 0.000) 8.440 5.139 ( -7.046 4.646 0.000) 8.440 5.217 ( 3.196 -1.590 0.000) 3.570 5.217 ( 3.196 1.590 0.000) 3.570 5.602 ( -7.819 -0.324 0.000) 7.826 5.602 ( -7.819 0.324 0.000) 7.826 6.252 ( -0.158 -3.835 0.000) 3.838 6.252 ( -0.158 3.835 0.000) 3.838 6.264 ( -0.535 -4.218 0.000) 4.252 6.264 ( -0.535 4.218 0.000) 4.252 6.761 ( 1.287 -4.226 0.000) 4.418 6.761 ( 1.287 4.226 0.000) 4.418 6.887 ( 0.774 -4.297 0.000) 4.367 6.887 ( 0.774 4.297 0.000) 4.367 7.920 ( -0.034 -2.142 0.000) 2.143 7.920 ( -0.034 2.142 0.000) 2.143 7.998 ( -3.418 -4.808 0.000) 5.899 7.998 ( -3.418 4.808 0.000) 5.899 9.473 ( 1.250 -6.677 0.000) 6.793 9.473 ( 1.250 6.677 0.000) 6.793 9.678 ( -6.215 -2.235 0.000) 6.605 9.678 ( -6.215 2.235 0.000) 6.605 9.726 ( 0.193 -1.042 0.000) 1.059 9.726 ( 0.193 1.042 0.000) 1.059 9.869 ( -4.881 -3.337 0.000) 5.912 9.869 ( -4.881 3.337 0.000) 5.912 10.837 ( 6.986 -4.124 0.000) 8.113 10.837 ( 6.986 4.124 0.000) 8.113 11.012 ( 2.849 -10.343 0.000) 10.728 11.012 ( 2.849 10.343 0.000) 10.728 15.299 ( 0.050 -12.083 0.000) 12.083 15.299 ( 0.050 12.083 0.000) 12.083 15.463 ( -5.787 -10.516 0.000) 12.004 15.463 ( -5.787 10.516 0.000) 12.004 15.871 ( 7.977 -5.804 0.000) 9.865 15.871 ( 7.977 5.804 0.000) 9.865 16.207 ( -2.848 -17.674 0.000) 17.902 16.207 ( -2.848 17.674 0.000) 17.902 17.918 ( 3.471 -1.598 0.000) 3.822 17.918 ( 3.471 1.598 0.000) 3.822 18.125 ( -2.113 -1.122 0.000) 2.393 18.125 ( -2.113 1.122 0.000) 2.393 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 12.517 -4.680 0.000) 13.363 1.016 ( 12.517 4.680 0.000) 13.363 1.053 ( 6.457 -11.365 0.000) 13.071 1.053 ( 6.457 11.365 0.000) 13.071 1.202 ( -3.164 -3.214 0.000) 4.510 1.202 ( -3.164 3.214 0.000) 4.510 1.212 ( -8.301 -12.041 0.000) 14.625 1.212 ( -8.301 12.041 0.000) 14.625 1.332 ( -5.714 -1.480 0.000) 5.903 1.332 ( -5.714 1.480 0.000) 5.903 1.335 ( -7.932 -4.327 0.000) 9.036 1.335 ( -7.932 4.327 0.000) 9.036 1.574 ( 4.809 -10.626 0.000) 11.664 1.574 ( 4.809 10.626 0.000) 11.664 1.641 ( -1.066 -7.069 0.000) 7.149 1.641 ( -1.066 7.069 0.000) 7.149 1.882 ( 3.535 -3.350 0.000) 4.870 1.882 ( 3.535 3.350 0.000) 4.870 1.892 ( 2.797 -3.013 0.000) 4.111 1.892 ( 2.797 3.013 0.000) 4.111 2.199 ( 0.005 -6.805 0.000) 6.805 2.199 ( 0.005 6.805 0.000) 6.805 2.238 ( -3.204 -6.464 0.000) 7.214 2.238 ( -3.204 6.464 0.000) 7.214 2.382 ( 0.820 -6.114 0.000) 6.168 2.382 ( 0.820 6.114 0.000) 6.168 2.432 ( -3.208 -4.309 0.000) 5.372 2.432 ( -3.208 4.309 0.000) 5.372 2.555 ( 5.222 -3.239 0.000) 6.145 2.555 ( 5.222 3.239 0.000) 6.145 2.620 ( -0.296 -2.018 0.000) 2.040 2.620 ( -0.296 2.018 0.000) 2.040 2.711 ( 0.558 -1.821 0.000) 1.905 2.711 ( 0.558 1.821 0.000) 1.905 2.718 ( -0.799 -1.443 0.000) 1.650 2.718 ( -0.799 1.443 0.000) 1.650 2.905 ( 0.851 -1.887 0.000) 2.070 2.905 ( 0.851 1.887 0.000) 2.070 2.912 ( -0.618 -2.461 0.000) 2.537 2.912 ( -0.618 2.461 0.000) 2.537 3.088 ( 2.040 -5.410 0.000) 5.782 3.088 ( 2.040 5.410 0.000) 5.782 3.126 ( -0.359 -4.593 0.000) 4.607 3.126 ( -0.359 4.593 0.000) 4.607 3.262 ( 1.784 -1.935 0.000) 2.632 3.262 ( 1.784 1.935 0.000) 2.632 3.324 ( -3.357 -1.677 0.000) 3.753 3.324 ( -3.357 1.677 0.000) 3.753 3.435 ( -0.874 -3.033 0.000) 3.157 3.435 ( -0.874 3.033 0.000) 3.157 3.466 ( -2.837 -2.933 0.000) 4.081 3.466 ( -2.837 2.933 0.000) 4.081 3.589 ( 4.901 -2.893 0.000) 5.691 3.589 ( 4.901 2.893 0.000) 5.691 3.695 ( -4.332 -3.243 0.000) 5.411 3.695 ( -4.332 3.243 0.000) 5.411 3.807 ( 2.780 -2.523 0.000) 3.754 3.807 ( 2.780 2.523 0.000) 3.754 3.850 ( -2.483 -2.234 0.000) 3.340 3.850 ( -2.483 2.234 0.000) 3.340 4.054 ( 1.871 -3.232 0.000) 3.735 4.054 ( 1.871 3.232 0.000) 3.735 4.065 ( 0.967 -3.691 0.000) 3.815 4.065 ( 0.967 3.691 0.000) 3.815 4.201 ( 0.957 -6.042 0.000) 6.117 4.201 ( 0.957 6.042 0.000) 6.117 4.207 ( 0.528 -6.470 0.000) 6.491 4.207 ( 0.528 6.470 0.000) 6.491 4.465 ( 0.862 -6.149 0.000) 6.209 4.465 ( 0.862 6.149 0.000) 6.209 4.491 ( -1.552 -4.732 0.000) 4.979 4.491 ( -1.552 4.732 0.000) 4.979 4.631 ( 11.035 -1.536 0.000) 11.141 4.631 ( 11.035 1.536 0.000) 11.141 4.775 ( -2.194 -2.962 0.000) 3.686 4.775 ( -2.194 2.962 0.000) 3.686 4.917 ( 2.388 -2.269 0.000) 3.294 4.917 ( 2.388 2.269 0.000) 3.294 4.996 ( -6.065 -3.531 0.000) 7.018 4.996 ( -6.065 3.531 0.000) 7.018 5.297 ( 5.199 -1.208 0.000) 5.338 5.297 ( 5.199 1.208 0.000) 5.338 5.435 ( -8.047 -0.510 0.000) 8.063 5.435 ( -8.047 0.510 0.000) 8.063 6.251 ( 0.066 -3.690 0.000) 3.690 6.251 ( 0.066 3.690 0.000) 3.690 6.255 ( -0.336 -3.830 0.000) 3.845 6.255 ( -0.336 3.830 0.000) 3.845 6.793 ( 2.214 -4.663 0.000) 5.162 6.793 ( 2.214 4.663 0.000) 5.162 6.852 ( -3.193 -4.724 0.000) 5.702 6.852 ( -3.193 4.724 0.000) 5.702 7.928 ( 0.733 -0.570 0.000) 0.928 7.928 ( 0.733 0.570 0.000) 0.928 7.950 ( -1.538 -1.703 0.000) 2.295 7.950 ( -1.538 1.703 0.000) 2.295 9.506 ( 2.172 -3.944 0.000) 4.503 9.506 ( 2.172 3.944 0.000) 4.503 9.569 ( -4.188 -2.328 0.000) 4.791 9.569 ( -4.188 2.328 0.000) 4.791 9.751 ( 2.025 -2.949 0.000) 3.577 9.751 ( 2.025 2.949 0.000) 3.577 9.799 ( -2.673 -3.897 0.000) 4.726 9.799 ( -2.673 3.897 0.000) 4.726 10.955 ( 4.519 -6.005 0.000) 7.515 10.955 ( 4.519 6.005 0.000) 7.515 11.019 ( -1.686 -8.010 0.000) 8.185 11.019 ( -1.686 8.010 0.000) 8.185 15.315 ( 1.581 -11.365 0.000) 11.474 15.315 ( 1.581 11.365 0.000) 11.474 15.367 ( -3.627 -11.407 0.000) 11.970 15.367 ( -3.627 11.407 0.000) 11.970 16.026 ( 6.764 -8.125 0.000) 10.572 16.026 ( 6.764 8.125 0.000) 10.572 16.137 ( -4.233 -12.713 0.000) 13.400 16.137 ( -4.233 12.713 0.000) 13.400 17.994 ( 3.842 -1.687 0.000) 4.196 17.994 ( 3.842 1.687 0.000) 4.196 18.069 ( -3.327 -1.679 0.000) 3.726 18.069 ( -3.327 1.679 0.000) 3.726 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 13.134) 13.134 0.282 ( 0.000 0.000 12.790) 12.790 0.524 ( 0.000 0.000 23.674) 23.674 0.607 ( 0.000 0.000 -2.037) 2.037 0.801 ( 0.000 0.000 -11.148) 11.148 1.155 ( 0.000 0.000 -4.303) 4.303 1.292 ( 0.000 0.000 6.265) 6.265 1.386 ( 0.000 0.000 3.998) 3.998 1.487 ( 0.000 0.000 -4.269) 4.269 1.553 ( 0.000 0.000 -4.865) 4.865 1.573 ( 0.000 0.000 -3.230) 3.230 1.599 ( 0.000 0.000 0.288) 0.288 1.647 ( 0.000 0.000 -1.667) 1.667 1.663 ( 0.000 0.000 -6.643) 6.643 1.710 ( 0.000 0.000 0.675) 0.675 1.825 ( 0.000 0.000 -3.941) 3.941 1.903 ( 0.000 0.000 0.565) 0.565 1.949 ( 0.000 0.000 2.569) 2.569 1.952 ( 0.000 0.000 4.885) 4.885 1.982 ( 0.000 0.000 2.673) 2.673 1.993 ( 0.000 0.000 3.802) 3.802 2.033 ( 0.000 0.000 0.105) 0.105 2.042 ( 0.000 0.000 2.622) 2.622 2.224 ( 0.000 0.000 -3.733) 3.733 2.362 ( 0.000 0.000 3.536) 3.536 2.381 ( 0.000 0.000 0.031) 0.031 2.425 ( 0.000 0.000 0.084) 0.084 2.474 ( 0.000 0.000 -0.337) 0.337 2.478 ( 0.000 0.000 1.390) 1.390 2.493 ( 0.000 0.000 -0.625) 0.625 2.647 ( 0.000 0.000 -2.265) 2.265 2.708 ( 0.000 0.000 -1.747) 1.747 2.722 ( 0.000 0.000 -2.623) 2.623 2.771 ( 0.000 0.000 -5.450) 5.450 2.790 ( 0.000 0.000 1.790) 1.790 2.813 ( 0.000 0.000 -2.251) 2.251 2.847 ( 0.000 0.000 3.268) 3.268 2.881 ( 0.000 0.000 -0.113) 0.113 2.891 ( 0.000 0.000 -0.600) 0.600 2.934 ( 0.000 0.000 -1.762) 1.762 2.949 ( 0.000 0.000 -0.248) 0.248 3.081 ( 0.000 0.000 -3.804) 3.804 3.117 ( 0.000 0.000 4.285) 4.285 3.186 ( 0.000 0.000 0.631) 0.631 3.239 ( 0.000 0.000 -2.749) 2.749 3.271 ( 0.000 0.000 -1.433) 1.433 3.276 ( 0.000 0.000 -0.836) 0.836 3.288 ( 0.000 0.000 -3.687) 3.687 3.345 ( 0.000 0.000 1.586) 1.586 3.402 ( 0.000 0.000 1.592) 1.592 3.447 ( 0.000 0.000 -1.262) 1.262 3.486 ( 0.000 0.000 -4.572) 4.572 3.584 ( 0.000 0.000 1.684) 1.684 3.638 ( 0.000 0.000 -0.677) 0.677 3.665 ( 0.000 0.000 6.505) 6.505 3.680 ( 0.000 0.000 3.949) 3.949 3.688 ( 0.000 0.000 2.070) 2.070 3.739 ( 0.000 0.000 4.496) 4.496 3.750 ( 0.000 0.000 -1.249) 1.249 3.828 ( 0.000 0.000 4.130) 4.130 3.899 ( 0.000 0.000 -0.931) 0.931 3.970 ( 0.000 0.000 -0.650) 0.650 4.052 ( 0.000 0.000 -5.421) 5.421 4.080 ( 0.000 0.000 -6.044) 6.044 4.099 ( 0.000 0.000 2.826) 2.826 4.157 ( 0.000 0.000 8.833) 8.833 4.169 ( 0.000 0.000 0.429) 0.429 4.283 ( 0.000 0.000 0.969) 0.969 4.298 ( 0.000 0.000 2.248) 2.248 4.312 ( 0.000 0.000 1.158) 1.158 4.465 ( 0.000 0.000 -1.253) 1.253 4.484 ( 0.000 0.000 -4.062) 4.062 4.550 ( 0.000 0.000 -0.170) 0.170 4.607 ( 0.000 0.000 1.563) 1.563 4.618 ( 0.000 0.000 0.975) 0.975 4.672 ( 0.000 0.000 -1.111) 1.111 4.674 ( 0.000 0.000 -1.070) 1.070 4.684 ( 0.000 0.000 -7.771) 7.771 5.075 ( 0.000 0.000 0.603) 0.603 5.104 ( 0.000 0.000 -0.537) 0.537 5.571 ( 0.000 0.000 0.633) 0.633 5.572 ( 0.000 0.000 1.223) 1.223 5.845 ( 0.000 0.000 3.597) 3.597 5.996 ( 0.000 0.000 -2.138) 2.138 6.163 ( 0.000 0.000 0.201) 0.201 6.176 ( 0.000 0.000 -0.321) 0.321 6.398 ( 0.000 0.000 0.349) 0.349 6.413 ( 0.000 0.000 -0.227) 0.227 6.578 ( 0.000 0.000 -0.783) 0.783 6.578 ( 0.000 0.000 -0.689) 0.689 6.819 ( 0.000 0.000 1.255) 1.255 6.851 ( 0.000 0.000 -0.042) 0.042 7.825 ( 0.000 0.000 -0.081) 0.081 7.826 ( 0.000 0.000 -0.116) 0.116 7.942 ( 0.000 0.000 0.858) 0.858 7.980 ( 0.000 0.000 -0.638) 0.638 9.273 ( 0.000 0.000 2.251) 2.251 9.379 ( 0.000 0.000 -1.847) 1.847 9.662 ( 0.000 0.000 -0.354) 0.354 9.666 ( 0.000 0.000 -0.235) 0.235 9.773 ( 0.000 0.000 4.062) 4.062 9.963 ( 0.000 0.000 -3.478) 3.478 10.105 ( 0.000 0.000 0.164) 0.164 10.107 ( 0.000 0.000 0.062) 0.062 10.562 ( 0.000 0.000 0.511) 0.511 10.589 ( 0.000 0.000 -0.524) 0.524 10.963 ( 0.000 0.000 0.167) 0.167 10.978 ( 0.000 0.000 -0.386) 0.386 14.930 ( 0.000 0.000 0.233) 0.233 14.943 ( 0.000 0.000 -0.283) 0.283 15.543 ( 0.000 0.000 -0.053) 0.053 15.554 ( 0.000 0.000 -0.418) 0.418 15.681 ( 0.000 0.000 4.340) 4.340 15.880 ( 0.000 0.000 1.405) 1.405 15.937 ( 0.000 0.000 -5.479) 5.479 15.961 ( 0.000 0.000 -1.768) 1.768 17.922 ( 0.000 0.000 2.435) 2.435 18.061 ( 0.000 0.000 -3.452) 3.452 18.166 ( 0.000 0.000 1.552) 1.552 18.199 ( 0.000 0.000 -0.239) 0.239 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 6.440 0.000 8.887) 10.975 0.493 ( 9.673 0.000 12.574) 15.864 0.665 ( 4.787 0.000 -2.482) 5.392 0.821 ( 27.045 0.000 10.209) 28.907 0.865 ( 5.751 0.000 -6.672) 8.808 1.244 ( -10.366 0.000 3.571) 10.964 1.269 ( 8.277 0.000 -1.454) 8.403 1.374 ( 6.057 0.000 1.067) 6.150 1.450 ( -10.174 0.000 -2.889) 10.576 1.500 ( -0.187 0.000 -2.448) 2.455 1.574 ( 0.747 0.000 -1.351) 1.544 1.583 ( 2.297 0.000 -0.123) 2.301 1.621 ( -1.103 0.000 -1.297) 1.702 1.714 ( -1.150 0.000 -0.342) 1.200 1.717 ( 2.256 0.000 -5.628) 6.063 1.787 ( -7.798 0.000 1.391) 7.921 1.792 ( -2.562 0.000 -3.852) 4.626 1.818 ( -5.247 0.000 0.705) 5.294 1.931 ( -2.211 0.000 0.126) 2.214 1.943 ( -4.730 0.000 2.625) 5.409 1.984 ( -3.988 0.000 0.786) 4.065 1.986 ( -3.390 0.000 -0.019) 3.390 2.137 ( 5.807 0.000 3.816) 6.949 2.239 ( 0.489 0.000 2.364) 2.414 2.260 ( -4.482 0.000 2.096) 4.948 2.351 ( -4.962 0.000 -1.089) 5.080 2.455 ( 4.924 0.000 -0.316) 4.934 2.521 ( 4.276 0.000 0.419) 4.297 2.537 ( 2.650 0.000 -1.296) 2.950 2.553 ( 2.922 0.000 -1.282) 3.191 2.554 ( -7.213 0.000 -0.549) 7.234 2.709 ( -1.378 0.000 -0.313) 1.413 2.731 ( 0.987 0.000 -1.872) 2.116 2.743 ( -0.002 0.000 2.326) 2.326 2.786 ( 0.973 0.000 -5.049) 5.141 2.842 ( -0.994 0.000 -2.892) 3.058 2.862 ( 0.380 0.000 3.525) 3.546 2.882 ( -0.768 0.000 -1.764) 1.924 2.888 ( -2.073 0.000 -1.466) 2.539 2.901 ( 0.589 0.000 -0.211) 0.626 2.975 ( 3.741 0.000 -1.908) 4.199 3.074 ( -0.661 0.000 -5.092) 5.135 3.182 ( 0.656 0.000 -0.295) 0.720 3.230 ( 4.545 0.000 1.104) 4.678 3.238 ( 0.192 0.000 -1.914) 1.923 3.261 ( 0.477 0.000 0.365) 0.601 3.273 ( 1.133 0.000 -1.535) 1.908 3.373 ( 3.654 0.000 -0.500) 3.688 3.412 ( 1.491 0.000 0.889) 1.736 3.471 ( 1.030 0.000 0.709) 1.250 3.484 ( 8.484 0.000 -0.370) 8.492 3.507 ( -4.225 0.000 0.208) 4.230 3.510 ( 2.527 0.000 -3.497) 4.314 3.596 ( -2.659 0.000 -0.006) 2.659 3.676 ( -2.715 0.000 1.077) 2.921 3.692 ( 2.800 0.000 5.259) 5.958 3.730 ( -1.746 0.000 0.800) 1.920 3.731 ( 4.671 0.000 2.548) 5.321 3.844 ( 1.525 0.000 3.632) 3.939 3.851 ( 6.304 0.000 0.392) 6.316 3.904 ( -4.290 0.000 5.463) 6.946 4.021 ( 8.097 0.000 -2.170) 8.383 4.035 ( -1.417 0.000 -4.795) 5.000 4.068 ( 6.998 0.000 -3.481) 7.816 4.093 ( -0.595 0.000 2.587) 2.655 4.127 ( 0.140 0.000 5.361) 5.363 4.159 ( -0.856 0.000 0.562) 1.023 4.271 ( -2.158 0.000 1.195) 2.467 4.316 ( 1.675 0.000 2.275) 2.825 4.326 ( -3.784 0.000 2.293) 4.425 4.410 ( -5.523 0.000 -2.287) 5.978 4.498 ( 1.258 0.000 -3.980) 4.174 4.554 ( 4.860 0.000 -0.125) 4.862 4.607 ( -1.081 0.000 0.969) 1.452 4.631 ( 3.520 0.000 -0.560) 3.565 4.662 ( -0.957 0.000 -1.099) 1.457 4.718 ( 3.574 0.000 -0.788) 3.660 4.793 ( 4.530 0.000 -6.367) 7.814 5.119 ( 2.744 0.000 -0.009) 2.744 5.141 ( 3.490 0.000 -0.923) 3.610 5.350 ( -12.470 0.000 7.937) 14.781 5.469 ( -9.171 0.000 0.414) 9.180 5.760 ( -7.333 0.000 2.262) 7.674 5.778 ( -6.654 0.000 1.162) 6.755 6.162 ( -0.038 0.000 0.153) 0.158 6.172 ( -0.331 0.000 -0.228) 0.402 6.397 ( -0.156 0.000 0.271) 0.312 6.409 ( -0.418 0.000 -0.193) 0.461 6.621 ( 4.673 0.000 3.904) 6.089 6.834 ( -0.458 0.000 -0.632) 0.780 6.847 ( 2.027 0.000 0.236) 2.040 7.042 ( 11.501 0.000 -15.863) 19.593 7.821 ( -0.172 0.000 -0.033) 0.175 7.823 ( -0.047 0.000 -0.067) 0.081 7.944 ( 0.068 0.000 0.771) 0.774 7.982 ( -0.042 0.000 -0.686) 0.687 9.274 ( 0.771 0.000 2.100) 2.237 9.384 ( 1.592 0.000 -2.619) 3.065 9.648 ( -1.027 0.000 0.114) 1.033 9.661 ( -0.768 0.000 -0.091) 0.773 9.782 ( 0.872 0.000 3.215) 3.331 9.864 ( -10.409 0.000 6.574) 12.311 9.950 ( -1.240 0.000 -3.183) 3.416 10.005 ( -10.550 0.000 -1.767) 10.697 10.623 ( 4.272 0.000 0.766) 4.340 10.653 ( 6.939 0.000 -0.984) 7.008 10.880 ( 6.169 0.000 9.830) 11.605 11.322 ( 6.497 0.000 -12.873) 14.419 14.934 ( 0.414 0.000 0.266) 0.492 14.948 ( 0.488 0.000 -0.291) 0.568 15.589 ( 4.785 0.000 -0.105) 4.786 15.607 ( 4.974 0.000 -0.365) 4.987 15.657 ( -2.228 0.000 3.755) 4.367 15.877 ( -5.424 0.000 -4.722) 7.191 15.917 ( 7.130 0.000 5.040) 8.731 16.398 ( 18.469 0.000 -25.317) 31.338 17.914 ( -0.944 0.000 2.411) 2.589 17.977 ( -3.883 0.000 2.221) 4.473 18.154 ( -0.655 0.000 1.308) 1.463 18.180 ( -1.509 0.000 -0.123) 1.514 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 1.897 0.000 6.072) 6.361 0.715 ( 12.562 0.000 9.053) 15.484 0.738 ( 0.443 0.000 -3.944) 3.969 1.011 ( 7.792 0.000 -4.330) 8.914 1.092 ( -2.831 0.000 5.088) 5.823 1.238 ( -7.393 0.000 0.580) 7.415 1.283 ( 1.176 0.000 4.384) 4.539 1.335 ( 12.061 0.000 3.747) 12.629 1.462 ( -4.951 0.000 -1.620) 5.210 1.489 ( 0.880 0.000 -3.040) 3.165 1.576 ( -3.235 0.000 -2.016) 3.812 1.603 ( -9.118 0.000 -3.855) 9.900 1.605 ( -0.444 0.000 0.617) 0.761 1.671 ( -2.194 0.000 1.718) 2.787 1.673 ( 1.470 0.000 -2.404) 2.818 1.725 ( 4.192 0.000 1.125) 4.340 1.807 ( 4.684 0.000 -0.646) 4.729 1.835 ( 3.219 0.000 -4.712) 5.706 1.835 ( 0.863 0.000 -0.708) 1.116 1.877 ( -2.188 0.000 1.058) 2.430 1.926 ( 0.306 0.000 0.036) 0.308 1.955 ( 0.275 0.000 -1.380) 1.407 2.107 ( -5.920 0.000 3.601) 6.929 2.242 ( -4.600 0.000 -0.781) 4.666 2.250 ( 2.941 0.000 1.441) 3.275 2.290 ( -0.581 0.000 -0.257) 0.635 2.452 ( 2.065 0.000 2.717) 3.413 2.532 ( 2.441 0.000 -2.153) 3.254 2.578 ( 2.511 0.000 -2.537) 3.570 2.604 ( 1.942 0.000 2.024) 2.805 2.606 ( 1.626 0.000 -2.310) 2.825 2.683 ( -1.230 0.000 0.377) 1.286 2.730 ( -2.114 0.000 2.846) 3.545 2.740 ( -0.720 0.000 -1.048) 1.272 2.785 ( -4.815 0.000 1.947) 5.194 2.804 ( -1.441 0.000 -0.693) 1.599 2.809 ( 0.956 0.000 -3.603) 3.728 2.864 ( 0.610 0.000 -1.233) 1.376 2.898 ( 1.490 0.000 -3.695) 3.984 2.971 ( -0.630 0.000 -2.872) 2.940 3.005 ( 1.026 0.000 1.136) 1.531 3.124 ( 4.722 0.000 -1.092) 4.847 3.181 ( -4.688 0.000 1.697) 4.986 3.216 ( 2.229 0.000 0.627) 2.315 3.260 ( -3.294 0.000 -2.272) 4.002 3.263 ( 1.596 0.000 -1.133) 1.957 3.280 ( 1.128 0.000 1.256) 1.688 3.378 ( -2.491 0.000 4.904) 5.500 3.399 ( -0.957 0.000 3.861) 3.978 3.460 ( 0.371 0.000 0.597) 0.703 3.516 ( -3.905 0.000 0.175) 3.909 3.567 ( -3.127 0.000 -3.074) 4.385 3.567 ( 3.543 0.000 -5.809) 6.804 3.632 ( 3.147 0.000 -0.554) 3.196 3.636 ( 4.939 0.000 -1.615) 5.197 3.682 ( -0.039 0.000 -1.089) 1.089 3.775 ( 5.054 0.000 2.713) 5.736 3.841 ( 5.220 0.000 1.092) 5.333 3.868 ( -0.347 0.000 4.524) 4.537 3.887 ( 2.402 0.000 1.820) 3.014 3.933 ( 1.490 0.000 0.088) 1.493 4.004 ( -1.455 0.000 -3.983) 4.240 4.066 ( -0.107 0.000 0.291) 0.310 4.082 ( -0.209 0.000 3.223) 3.230 4.138 ( -6.730 0.000 -1.798) 6.966 4.140 ( -0.949 0.000 1.167) 1.504 4.217 ( 0.487 0.000 2.017) 2.075 4.285 ( -0.430 0.000 1.905) 1.953 4.306 ( 12.427 0.000 1.185) 12.484 4.363 ( 2.934 0.000 2.219) 3.678 4.406 ( 9.382 0.000 -0.389) 9.390 4.527 ( 1.258 0.000 -3.528) 3.746 4.574 ( -1.923 0.000 1.049) 2.190 4.637 ( -1.371 0.000 -1.274) 1.871 4.659 ( 4.264 0.000 0.244) 4.271 4.718 ( 4.879 0.000 -0.111) 4.880 4.802 ( 4.240 0.000 -0.413) 4.260 4.853 ( 1.850 0.000 -3.796) 4.223 5.113 ( -6.816 0.000 5.231) 8.592 5.184 ( 3.156 0.000 0.048) 3.156 5.237 ( -2.458 0.000 -1.291) 2.777 5.277 ( -5.001 0.000 -0.753) 5.058 5.611 ( -7.828 0.000 0.678) 7.858 5.624 ( -8.483 0.000 0.119) 8.484 6.162 ( 0.058 0.000 0.088) 0.105 6.166 ( -0.176 0.000 -0.061) 0.186 6.391 ( -0.452 0.000 0.090) 0.461 6.396 ( -0.765 0.000 -0.121) 0.775 6.657 ( -0.363 0.000 2.980) 3.002 6.798 ( -2.978 0.000 -2.371) 3.806 6.894 ( 1.579 0.000 2.355) 2.835 7.076 ( -3.812 0.000 -5.679) 6.839 7.829 ( 1.074 0.000 0.093) 1.078 7.834 ( 1.281 0.000 -0.099) 1.285 7.936 ( -0.952 0.000 0.589) 1.119 7.969 ( -1.395 0.000 -0.643) 1.536 9.323 ( 4.019 0.000 1.967) 4.474 9.443 ( 3.383 0.000 -3.103) 4.591 9.626 ( -1.027 0.000 0.560) 1.170 9.638 ( -1.302 0.000 0.394) 1.360 9.725 ( -4.179 0.000 2.332) 4.786 9.806 ( -7.993 0.000 -1.203) 8.083 9.807 ( 1.556 0.000 1.583) 2.220 9.917 ( -1.798 0.000 -2.384) 2.986 10.724 ( 4.833 0.000 1.199) 4.980 10.783 ( 4.774 0.000 -1.501) 5.004 11.017 ( 6.204 0.000 6.507) 8.991 11.329 ( -3.359 0.000 -6.397) 7.225 14.946 ( 0.736 0.000 0.281) 0.788 14.960 ( 0.567 0.000 -0.258) 0.623 15.605 ( -2.442 0.000 2.334) 3.378 15.717 ( 7.027 0.000 0.257) 7.031 15.738 ( 7.100 0.000 -0.032) 7.100 15.743 ( -6.986 0.000 -2.973) 7.592 16.096 ( 9.417 0.000 5.042) 10.682 16.548 ( -1.044 0.000 -15.158) 15.193 17.911 ( 1.573 0.000 2.189) 2.696 17.969 ( 1.853 0.000 0.014) 1.853 18.114 ( -2.967 0.000 0.754) 3.061 18.154 ( -1.448 0.000 -0.683) 1.601 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 4.883 0.000 3.806) 6.191 0.653 ( -7.483 0.000 -1.154) 7.572 0.988 ( 13.627 0.000 4.467) 14.340 1.112 ( 4.342 0.000 3.968) 5.882 1.145 ( 5.164 0.000 -2.258) 5.636 1.198 ( -0.779 0.000 3.792) 3.871 1.228 ( -6.021 0.000 2.588) 6.554 1.275 ( -9.185 0.000 1.481) 9.304 1.409 ( -4.616 0.000 -5.226) 6.972 1.457 ( 3.186 0.000 0.064) 3.186 1.467 ( -6.842 0.000 -5.382) 8.705 1.472 ( 0.934 0.000 -0.358) 1.000 1.564 ( -5.955 0.000 2.785) 6.574 1.582 ( -5.240 0.000 0.935) 5.322 1.720 ( 4.960 0.000 2.956) 5.774 1.820 ( -3.815 0.000 1.017) 3.948 1.869 ( 6.103 0.000 -1.369) 6.255 1.906 ( 3.230 0.000 -2.025) 3.812 1.908 ( 2.113 0.000 -0.823) 2.267 1.967 ( 7.778 0.000 -2.401) 8.141 1.979 ( -2.616 0.000 -1.341) 2.940 2.003 ( 1.403 0.000 0.674) 1.557 2.019 ( 3.465 0.000 -2.807) 4.460 2.106 ( -6.686 0.000 -2.332) 7.081 2.342 ( 5.249 0.000 0.679) 5.292 2.356 ( 5.687 0.000 0.371) 5.699 2.537 ( 4.114 0.000 1.668) 4.439 2.578 ( 2.067 0.000 0.236) 2.081 2.596 ( -0.352 0.000 -1.667) 1.703 2.600 ( -1.534 0.000 0.657) 1.669 2.624 ( -1.664 0.000 -1.818) 2.464 2.641 ( -3.044 0.000 1.070) 3.226 2.696 ( -1.885 0.000 1.061) 2.163 2.714 ( 1.198 0.000 1.934) 2.275 2.718 ( -2.293 0.000 2.605) 3.471 2.757 ( -2.591 0.000 1.089) 2.810 2.809 ( 0.602 0.000 -2.693) 2.759 2.884 ( -5.808 0.000 -2.086) 6.172 2.907 ( 1.986 0.000 -2.358) 3.083 2.922 ( 0.464 0.000 -3.676) 3.705 3.020 ( 1.960 0.000 1.003) 2.201 3.086 ( -3.615 0.000 -0.963) 3.741 3.214 ( 2.035 0.000 0.169) 2.042 3.259 ( 1.378 0.000 -1.377) 1.948 3.261 ( 2.014 0.000 1.317) 2.407 3.283 ( 0.058 0.000 -0.217) 0.225 3.307 ( 1.730 0.000 3.284) 3.711 3.323 ( -1.302 0.000 4.241) 4.436 3.355 ( -2.776 0.000 5.461) 6.126 3.400 ( -4.689 0.000 -0.363) 4.703 3.453 ( -1.251 0.000 -0.678) 1.423 3.474 ( -3.256 0.000 -0.174) 3.260 3.636 ( 2.939 0.000 -5.328) 6.085 3.676 ( -0.574 0.000 -3.786) 3.830 3.725 ( 6.885 0.000 0.073) 6.886 3.775 ( 5.043 0.000 -2.814) 5.775 3.846 ( -2.365 0.000 0.374) 2.395 3.873 ( 3.774 0.000 0.025) 3.774 3.886 ( -6.789 0.000 -1.023) 6.865 3.908 ( 0.562 0.000 0.462) 0.728 3.934 ( 2.496 0.000 -0.920) 2.660 3.975 ( -1.561 0.000 -2.466) 2.919 4.036 ( 0.143 0.000 0.844) 0.856 4.064 ( -1.250 0.000 -0.333) 1.294 4.093 ( 1.233 0.000 3.820) 4.014 4.120 ( -1.139 0.000 2.564) 2.806 4.239 ( 1.289 0.000 3.581) 3.806 4.263 ( -1.097 0.000 3.373) 3.547 4.431 ( 3.575 0.000 1.860) 4.030 4.502 ( -3.194 0.000 0.871) 3.310 4.544 ( 9.451 0.000 0.247) 9.454 4.575 ( 1.522 0.000 -2.153) 2.637 4.607 ( -1.555 0.000 -1.797) 2.377 4.621 ( 6.076 0.000 -2.624) 6.619 4.712 ( 3.180 0.000 2.479) 4.032 4.822 ( 1.749 0.000 -1.378) 2.226 4.843 ( 0.375 0.000 0.454) 0.589 4.887 ( 1.412 0.000 -0.374) 1.461 4.992 ( -2.575 0.000 1.843) 3.167 5.068 ( -7.805 0.000 -1.124) 7.885 5.282 ( 6.042 0.000 0.611) 6.073 5.327 ( 4.646 0.000 -1.118) 4.778 5.436 ( -8.768 0.000 0.451) 8.779 5.455 ( -7.714 0.000 -0.305) 7.720 6.164 ( 0.089 0.000 0.070) 0.113 6.165 ( -0.004 0.000 0.042) 0.043 6.382 ( -0.297 0.000 -0.049) 0.301 6.383 ( -0.425 0.000 -0.084) 0.433 6.656 ( 1.160 0.000 1.199) 1.669 6.716 ( -4.332 0.000 -1.042) 4.455 6.923 ( 1.928 0.000 0.896) 2.126 6.985 ( -4.148 0.000 -1.477) 4.403 7.862 ( 2.077 0.000 0.218) 2.088 7.874 ( 2.456 0.000 -0.213) 2.465 7.906 ( -1.936 0.000 0.374) 1.972 7.927 ( -2.511 0.000 -0.441) 2.549 9.420 ( 4.761 0.000 1.455) 4.978 9.483 ( -0.513 0.000 -0.702) 0.869 9.611 ( -0.311 0.000 0.730) 0.793 9.616 ( -0.732 0.000 0.658) 0.984 9.671 ( -0.994 0.000 -0.644) 1.184 9.693 ( -3.092 0.000 -0.999) 3.249 9.842 ( 1.807 0.000 0.068) 1.809 9.880 ( -1.871 0.000 -1.257) 2.254 10.802 ( 2.698 0.000 0.983) 2.871 10.831 ( 0.103 0.000 -0.031) 0.108 11.132 ( 5.336 0.000 1.598) 5.570 11.238 ( -5.027 0.000 -2.359) 5.553 14.961 ( 0.626 0.000 0.148) 0.644 14.967 ( 0.051 0.000 -0.094) 0.107 15.577 ( 0.148 0.000 0.656) 0.673 15.622 ( -4.347 0.000 -1.080) 4.479 15.839 ( 4.009 0.000 0.832) 4.095 15.852 ( 3.009 0.000 0.706) 3.091 16.281 ( 8.696 0.000 1.177) 8.775 16.448 ( -7.356 0.000 -5.298) 9.065 17.966 ( 3.285 0.000 0.899) 3.406 18.017 ( 0.776 0.000 -1.213) 1.440 18.058 ( -0.741 0.000 0.923) 1.184 18.108 ( -3.001 0.000 -1.132) 3.208 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 0.000 7.939 7.952) 11.237 0.485 ( 0.000 6.995 13.948) 15.604 0.777 ( 0.000 -1.858 -9.228) 9.413 0.838 ( 0.000 25.427 5.646) 26.047 0.844 ( 0.000 16.944 1.839) 17.044 0.984 ( 0.000 -11.597 -2.420) 11.846 1.101 ( 0.000 -7.491 6.013) 9.606 1.315 ( 0.000 -10.883 -5.470) 12.181 1.438 ( 0.000 -2.383 0.910) 2.551 1.528 ( 0.000 -4.509 -2.871) 5.345 1.537 ( 0.000 -3.551 -0.569) 3.596 1.614 ( 0.000 -4.775 0.662) 4.820 1.708 ( 0.000 3.492 0.069) 3.493 1.709 ( 0.000 6.402 0.930) 6.469 1.733 ( 0.000 2.793 -4.167) 5.016 1.823 ( 0.000 2.633 -3.994) 4.784 1.862 ( 0.000 -3.029 1.087) 3.218 1.916 ( 0.000 -2.144 1.456) 2.591 2.041 ( 0.000 5.256 0.333) 5.266 2.048 ( 0.000 7.233 0.887) 7.287 2.093 ( 0.000 7.762 1.571) 7.919 2.126 ( 0.000 6.255 2.402) 6.700 2.159 ( 0.000 7.794 1.111) 7.873 2.248 ( 0.000 0.628 -1.772) 1.880 2.332 ( 0.000 -1.305 2.692) 2.991 2.373 ( 0.000 -1.506 0.645) 1.638 2.396 ( 0.000 -2.276 1.736) 2.862 2.442 ( 0.000 -3.520 -1.364) 3.775 2.488 ( 0.000 1.292 1.833) 2.242 2.503 ( 0.000 -3.127 -7.352) 7.990 2.618 ( 0.000 -11.839 -1.825) 11.978 2.677 ( 0.000 1.642 -2.015) 2.599 2.700 ( 0.000 0.164 -3.495) 3.499 2.756 ( 0.000 -7.472 3.033) 8.064 2.777 ( 0.000 0.265 2.131) 2.148 2.804 ( 0.000 5.632 -4.821) 7.414 2.861 ( 0.000 1.392 0.963) 1.693 2.891 ( 0.000 0.241 0.092) 0.258 2.911 ( 0.000 -0.128 0.614) 0.627 2.948 ( 0.000 4.453 -2.212) 4.973 2.948 ( 0.000 0.207 -0.920) 0.943 3.032 ( 0.000 -4.480 -0.537) 4.512 3.098 ( 0.000 0.106 -1.610) 1.614 3.143 ( 0.000 -3.702 -0.298) 3.714 3.204 ( 0.000 -2.783 -1.459) 3.142 3.206 ( 0.000 -7.080 -3.585) 7.936 3.257 ( 0.000 -1.630 -2.033) 2.606 3.284 ( 0.000 0.087 0.067) 0.110 3.307 ( 0.000 -0.993 -1.038) 1.437 3.380 ( 0.000 -3.515 -3.828) 5.197 3.465 ( 0.000 -4.223 3.724) 5.631 3.486 ( 0.000 2.049 0.124) 2.053 3.572 ( 0.000 4.827 0.104) 4.828 3.642 ( 0.000 2.559 -2.249) 3.407 3.669 ( 0.000 -0.360 5.211) 5.224 3.699 ( 0.000 1.127 2.027) 2.319 3.728 ( 0.000 1.234 2.566) 2.847 3.750 ( 0.000 -0.173 -0.077) 0.189 3.780 ( 0.000 3.850 3.584) 5.260 3.885 ( 0.000 -2.811 0.757) 2.911 3.921 ( 0.000 2.631 0.507) 2.680 3.923 ( 0.000 -2.205 5.281) 5.723 3.996 ( 0.000 4.420 0.852) 4.501 4.104 ( 0.000 1.644 -3.017) 3.436 4.146 ( 0.000 0.141 -0.259) 0.295 4.151 ( 0.000 4.594 4.032) 6.112 4.256 ( 0.000 -3.256 1.062) 3.425 4.282 ( 0.000 0.731 1.413) 1.590 4.310 ( 0.000 3.768 -2.401) 4.468 4.340 ( 0.000 0.869 3.751) 3.851 4.462 ( 0.000 -1.018 -0.369) 1.083 4.464 ( 0.000 -4.537 -0.241) 4.543 4.517 ( 0.000 1.064 -2.503) 2.720 4.625 ( 0.000 1.821 -2.891) 3.417 4.636 ( 0.000 -1.754 -2.096) 2.733 4.648 ( 0.000 -1.682 -3.497) 3.881 4.679 ( 0.000 3.365 -2.379) 4.122 4.726 ( 0.000 1.567 -4.780) 5.030 5.078 ( 0.000 0.300 0.440) 0.533 5.099 ( 0.000 -0.486 -0.380) 0.617 5.418 ( 0.000 -7.196 8.542) 11.169 5.498 ( 0.000 -6.071 1.658) 6.293 5.831 ( 0.000 -0.793 2.787) 2.898 5.852 ( 0.000 -3.444 3.905) 5.206 6.192 ( 0.000 2.626 0.266) 2.639 6.209 ( 0.000 2.663 -0.392) 2.691 6.347 ( 0.000 -3.878 0.551) 3.917 6.368 ( 0.000 -3.651 -0.323) 3.665 6.599 ( 0.000 3.698 0.376) 3.717 6.619 ( 0.000 3.216 -0.813) 3.318 6.784 ( 0.000 -2.455 0.773) 2.574 6.808 ( 0.000 -3.540 0.085) 3.541 7.864 ( 0.000 3.501 0.333) 3.516 7.895 ( 0.000 6.316 -0.968) 6.390 7.984 ( 0.000 1.823 2.224) 2.876 8.238 ( 0.000 0.421 -12.259) 12.266 9.318 ( 0.000 5.281 2.552) 5.866 9.468 ( 0.000 8.668 -5.051) 10.032 9.715 ( 0.000 3.362 0.222) 3.369 9.726 ( 0.000 -2.248 3.508) 4.166 9.757 ( 0.000 2.866 0.086) 2.867 9.927 ( 0.000 -3.478 -2.752) 4.435 10.139 ( 0.000 2.823 -0.513) 2.870 10.181 ( 0.000 3.798 -4.051) 5.553 10.599 ( 0.000 3.708 0.076) 3.708 10.601 ( 0.000 1.140 -0.008) 1.140 10.771 ( 0.000 -9.913 7.222) 12.264 10.893 ( 0.000 -7.370 -0.944) 7.430 15.074 ( 0.000 12.472 2.847) 12.792 15.514 ( 0.000 15.391 -18.306) 23.916 15.572 ( 0.000 3.407 -1.355) 3.667 15.583 ( 0.000 2.623 -0.507) 2.671 15.631 ( 0.000 -0.640 0.648) 0.910 15.813 ( 0.000 -6.747 -1.454) 6.902 15.893 ( 0.000 4.133 -7.563) 8.618 16.042 ( 0.000 2.665 -8.400) 8.813 17.909 ( 0.000 -1.024 2.596) 2.791 17.964 ( 0.000 -5.981 4.054) 7.225 18.146 ( 0.000 -0.003 1.215) 1.215 18.185 ( 0.000 -1.149 -0.324) 1.194 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 7.386 5.694 10.936) 14.373 0.639 ( 14.338 8.390 5.977) 17.655 0.801 ( 3.343 -0.031 -0.238) 3.352 0.895 ( 5.500 12.494 -2.931) 13.962 0.941 ( 9.877 15.562 3.089) 18.688 1.048 ( 2.947 -10.261 2.715) 11.015 1.190 ( 8.666 -5.593 -2.064) 10.519 1.345 ( 0.794 -7.084 -4.574) 8.469 1.430 ( -0.817 -2.536 0.129) 2.667 1.457 ( -4.896 1.095 0.688) 5.064 1.536 ( -0.186 -4.114 -0.508) 4.149 1.604 ( -0.149 -2.095 -0.515) 2.162 1.675 ( -3.247 0.415 -0.140) 3.276 1.702 ( -0.609 2.445 -1.151) 2.771 1.723 ( -2.916 0.750 -1.691) 3.453 1.780 ( -3.212 3.418 -2.758) 5.441 1.822 ( -1.846 -2.938 2.641) 4.361 1.859 ( -5.258 -1.111 2.061) 5.756 1.948 ( -8.509 4.296 -0.248) 9.535 1.968 ( -5.313 3.417 -1.142) 6.419 2.005 ( -2.996 3.911 -0.287) 4.935 2.062 ( -2.639 5.283 -3.179) 6.706 2.235 ( 0.240 5.074 2.852) 5.826 2.269 ( 0.924 4.367 1.276) 4.642 2.326 ( 2.719 4.614 2.914) 6.097 2.353 ( -3.562 0.582 -0.368) 3.628 2.404 ( 4.138 -3.748 1.161) 5.702 2.483 ( 1.055 -1.230 -0.834) 1.822 2.522 ( 2.169 -2.623 -1.898) 3.897 2.568 ( -6.236 -2.325 0.428) 6.669 2.574 ( 4.384 -0.426 1.482) 4.648 2.622 ( 0.261 -6.737 -2.322) 7.131 2.686 ( -0.711 -1.701 -2.896) 3.433 2.735 ( -0.274 -0.926 -0.781) 1.242 2.765 ( 0.935 -2.210 1.767) 2.980 2.841 ( -1.709 1.209 1.494) 2.572 2.862 ( -0.596 0.723 -1.435) 1.713 2.877 ( 0.536 -0.631 0.059) 0.830 2.921 ( -0.001 2.188 -1.527) 2.668 2.934 ( -1.658 1.911 -3.551) 4.360 2.976 ( 3.633 1.007 -1.579) 4.088 3.048 ( 0.182 -2.217 -3.731) 4.344 3.128 ( -0.622 -4.729 -0.171) 4.773 3.136 ( 3.364 -3.505 1.212) 5.007 3.191 ( -0.352 -5.138 -1.580) 5.387 3.248 ( 2.494 -5.059 -2.088) 6.015 3.286 ( 2.326 1.691 -0.138) 2.879 3.309 ( 2.491 -0.237 -1.579) 2.959 3.393 ( 2.307 -1.531 -1.980) 3.404 3.442 ( 6.457 -4.103 -1.908) 7.885 3.451 ( -0.809 -0.893 2.915) 3.155 3.521 ( 1.962 -0.355 -0.094) 1.996 3.595 ( 0.761 3.815 -0.081) 3.891 3.617 ( 1.877 4.263 -0.765) 4.720 3.674 ( -2.048 0.549 2.503) 3.280 3.707 ( 0.960 0.101 2.612) 2.784 3.732 ( -0.829 0.240 1.865) 2.055 3.770 ( 2.505 4.097 2.414) 5.375 3.836 ( 3.339 -0.959 2.679) 4.387 3.891 ( -0.520 2.298 3.552) 4.262 3.956 ( 1.816 1.607 2.138) 3.232 3.993 ( 5.041 0.014 -1.498) 5.259 4.062 ( 5.338 -0.572 0.315) 5.378 4.087 ( 0.298 3.241 -2.982) 4.415 4.105 ( -0.133 2.495 0.190) 2.506 4.144 ( -1.201 1.647 1.152) 2.342 4.188 ( -1.625 1.030 1.031) 2.183 4.247 ( -2.189 -3.785 -0.050) 4.373 4.302 ( -2.582 -2.348 3.390) 4.865 4.328 ( 0.423 3.391 1.461) 3.716 4.363 ( -5.372 -3.560 -0.786) 6.492 4.491 ( 1.123 -0.390 -2.327) 2.613 4.575 ( -1.998 -1.644 0.011) 2.588 4.590 ( 2.462 0.675 -0.636) 2.631 4.610 ( 1.848 1.064 0.461) 2.182 4.689 ( 4.128 -0.831 -1.785) 4.573 4.752 ( 2.460 3.032 -2.040) 4.405 4.796 ( 4.075 0.241 -5.689) 7.002 5.121 ( 2.803 0.210 -0.165) 2.816 5.138 ( 3.741 -0.294 -0.978) 3.878 5.304 ( -8.127 -2.136 7.120) 11.014 5.411 ( -7.637 -4.767 0.821) 9.039 5.752 ( -6.432 -0.338 1.794) 6.686 5.766 ( -6.093 -0.813 1.040) 6.235 6.189 ( -0.182 2.497 0.157) 2.509 6.199 ( -0.494 2.565 -0.234) 2.622 6.347 ( -0.124 -3.981 0.503) 4.015 6.367 ( -0.459 -3.891 -0.293) 3.929 6.659 ( 3.709 3.280 2.457) 5.527 6.789 ( 3.381 -2.650 -1.422) 4.525 6.819 ( 2.428 -2.696 0.539) 3.668 6.871 ( 10.202 -5.941 -2.759) 12.124 7.861 ( -0.133 3.354 0.327) 3.373 7.890 ( -0.368 5.631 -0.884) 5.711 7.973 ( -0.974 1.131 1.748) 2.298 8.145 ( -7.243 2.188 -6.890) 10.233 9.327 ( 1.119 5.458 2.488) 6.101 9.480 ( 1.144 7.634 -4.955) 9.173 9.671 ( -2.748 0.628 1.754) 3.320 9.719 ( -2.567 2.671 -1.578) 4.027 9.751 ( 0.723 -1.102 3.199) 3.460 9.877 ( -6.963 -1.480 1.234) 7.225 9.954 ( -7.712 2.639 -0.325) 8.157 10.023 ( -10.581 0.972 -2.269) 10.865 10.653 ( 5.052 2.609 1.068) 5.785 10.695 ( 7.074 3.996 -0.879) 8.172 10.831 ( 7.589 -3.694 7.138) 11.054 11.125 ( 9.515 -13.918 -6.108) 17.931 15.070 ( -0.294 11.790 2.257) 12.007 15.293 ( -11.159 20.733 -7.607) 24.743 15.567 ( -1.055 -6.080 2.700) 6.736 15.609 ( 2.039 0.813 -0.410) 2.233 15.653 ( 4.309 2.308 1.374) 5.078 15.832 ( 3.097 -4.067 -0.846) 5.181 15.929 ( 0.683 2.753 -1.897) 3.412 16.304 ( 12.739 -8.362 -20.004) 25.147 17.903 ( -0.492 -0.723 2.931) 3.058 17.940 ( -0.634 -2.494 2.979) 3.936 18.145 ( -0.500 -0.233 0.592) 0.809 18.169 ( -1.292 -0.882 -0.287) 1.590 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 8.635 6.889 6.782) 12.962 0.774 ( 3.098 14.869 5.299) 16.087 0.922 ( 5.086 6.375 0.364) 8.164 0.978 ( 4.421 3.883 -2.697) 6.473 1.087 ( 2.927 0.298 4.292) 5.204 1.196 ( 7.365 -4.557 1.774) 8.841 1.285 ( -2.807 2.429 -0.879) 3.815 1.301 ( -1.537 -2.061 0.421) 2.605 1.412 ( 2.197 -3.202 -2.618) 4.683 1.435 ( -2.645 -0.384 -0.517) 2.723 1.495 ( -5.293 -4.522 -0.663) 6.994 1.548 ( -6.799 -3.189 -1.516) 7.661 1.631 ( -0.177 -2.034 0.248) 2.056 1.655 ( -1.583 -2.733 0.675) 3.229 1.699 ( -0.197 -5.059 -0.438) 5.082 1.749 ( -0.115 1.786 -1.974) 2.665 1.767 ( -4.247 3.911 -2.105) 6.145 1.786 ( -2.221 -6.971 1.474) 7.463 1.817 ( 0.699 -1.068 -1.709) 2.133 1.873 ( 0.708 -0.920 -0.865) 1.448 1.998 ( 2.367 7.795 1.035) 8.212 2.112 ( 5.482 11.742 -3.782) 13.499 2.195 ( -3.966 6.087 2.545) 7.698 2.265 ( 0.101 3.242 -0.129) 3.246 2.303 ( -0.711 1.704 1.279) 2.246 2.359 ( -3.080 6.093 -1.119) 6.918 2.455 ( 0.892 -2.931 1.004) 3.224 2.478 ( 2.565 -1.166 1.466) 3.176 2.529 ( 1.682 -2.317 0.584) 2.923 2.574 ( 1.906 -3.036 0.235) 3.593 2.629 ( 1.131 -1.191 1.702) 2.365 2.657 ( 1.581 -3.454 -1.839) 4.221 2.684 ( -0.052 -2.973 0.226) 2.982 2.729 ( -0.310 0.332 -1.418) 1.489 2.750 ( -1.806 -1.065 1.322) 2.478 2.794 ( -1.174 -1.075 -0.240) 1.610 2.859 ( -1.238 2.601 -1.595) 3.292 2.899 ( 0.046 1.708 -2.470) 3.004 2.903 ( -0.377 0.554 -3.400) 3.466 2.917 ( -0.093 -3.473 1.479) 3.775 3.014 ( -0.591 1.292 -2.012) 2.463 3.089 ( 3.449 -2.250 -1.392) 4.347 3.116 ( 0.623 -3.869 0.913) 4.024 3.188 ( 0.078 -4.041 -1.310) 4.248 3.200 ( 2.484 -4.422 1.489) 5.286 3.274 ( 0.645 -2.075 -0.731) 2.293 3.311 ( 0.534 2.148 -0.282) 2.231 3.372 ( 0.441 0.819 -1.526) 1.787 3.381 ( -1.468 0.740 -0.143) 1.650 3.437 ( 0.071 -0.512 2.597) 2.648 3.509 ( -2.724 -0.553 -0.369) 2.804 3.548 ( -1.293 -2.399 -2.973) 4.033 3.596 ( -0.279 1.431 0.674) 1.606 3.623 ( 0.107 -0.054 1.049) 1.056 3.676 ( 2.022 1.160 -0.211) 2.341 3.693 ( 0.948 1.905 -1.147) 2.417 3.775 ( 3.934 -0.468 2.469) 4.669 3.848 ( 3.647 2.037 2.987) 5.136 3.874 ( 0.058 -2.341 3.270) 4.022 3.889 ( 0.154 2.837 -1.062) 3.033 3.930 ( -0.007 2.819 0.022) 2.819 4.043 ( -2.488 -1.093 -1.223) 2.980 4.078 ( -0.291 -2.492 1.151) 2.760 4.093 ( -0.122 1.696 -0.465) 1.763 4.109 ( 0.458 2.401 0.180) 2.451 4.146 ( -2.381 -1.242 1.463) 3.058 4.248 ( 1.880 -0.124 -0.795) 2.045 4.278 ( 1.130 -1.090 -0.529) 1.657 4.323 ( 7.950 0.280 1.581) 8.110 4.357 ( 5.093 3.335 2.809) 6.704 4.391 ( 10.176 -0.829 0.410) 10.218 4.523 ( 1.656 -0.854 -2.005) 2.737 4.536 ( -1.522 -2.038 1.426) 2.916 4.583 ( -0.613 -2.104 -0.123) 2.195 4.700 ( 3.594 2.618 0.592) 4.485 4.781 ( 4.412 0.751 -1.330) 4.669 4.799 ( 2.409 1.664 -0.588) 2.986 4.853 ( 1.949 -0.052 -3.735) 4.213 5.119 ( -6.869 0.808 4.237) 8.111 5.190 ( 2.899 0.627 -0.102) 2.967 5.214 ( -3.839 -2.093 -0.774) 4.441 5.249 ( -2.104 -2.184 -0.763) 3.127 5.607 ( -7.835 -0.233 0.556) 7.858 5.616 ( -8.355 -0.612 0.196) 8.379 6.187 ( -0.014 2.331 0.089) 2.333 6.192 ( -0.223 2.416 -0.094) 2.428 6.340 ( -0.436 -4.002 0.260) 4.034 6.352 ( -0.836 -3.861 -0.197) 3.956 6.695 ( 0.334 3.115 1.986) 3.709 6.795 ( -0.918 -0.096 -2.108) 2.302 6.874 ( 1.212 -1.476 2.130) 2.861 6.984 ( 0.228 -5.974 -2.591) 6.516 7.867 ( 0.903 2.784 0.200) 2.933 7.885 ( 0.055 4.252 -0.531) 4.286 7.949 ( -1.253 0.484 0.953) 1.647 8.017 ( -4.619 1.679 -1.880) 5.262 9.372 ( 3.288 4.655 2.224) 6.118 9.509 ( 1.303 4.917 -3.657) 6.265 9.617 ( -2.340 -0.865 1.568) 2.946 9.657 ( -3.104 1.333 -0.506) 3.416 9.738 ( -4.204 0.840 2.135) 4.790 9.774 ( 1.373 -2.384 1.436) 3.103 9.816 ( -6.933 0.829 -0.926) 7.043 9.898 ( -2.631 -1.954 -2.769) 4.290 10.767 ( 5.273 3.717 1.283) 6.578 10.828 ( 5.006 4.166 -1.509) 6.685 10.976 ( 6.021 -3.362 5.164) 8.615 11.208 ( -0.097 -9.907 -4.346) 10.818 15.068 ( 0.238 10.714 1.319) 10.798 15.152 ( -3.778 15.075 -1.944) 15.662 15.532 ( -1.777 -6.836 2.362) 7.447 15.620 ( -2.212 -6.186 -0.790) 6.617 15.776 ( 6.892 3.710 0.499) 7.843 15.858 ( 2.161 7.455 -3.517) 8.522 16.041 ( 7.986 -4.386 4.406) 10.120 16.416 ( -0.413 -11.679 -12.199) 16.893 17.916 ( 2.012 0.529 1.893) 2.813 17.959 ( 2.172 -0.965 0.403) 2.410 18.111 ( -2.640 -0.049 0.318) 2.659 18.142 ( -1.660 -1.037 -0.684) 2.073 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 3.073 18.223 2.855) 18.699 0.871 ( -4.592 16.011 -0.391) 16.661 1.011 ( 11.602 3.089 4.020) 12.661 1.114 ( 5.963 -1.242 0.404) 6.105 1.141 ( 3.362 3.264 4.363) 6.402 1.234 ( -1.791 0.121 2.630) 3.184 1.265 ( -3.159 1.595 0.833) 3.635 1.279 ( -6.779 -0.247 0.733) 6.823 1.313 ( -1.742 -4.796 -0.047) 5.102 1.365 ( -1.468 -5.541 -2.707) 6.339 1.407 ( -4.811 -5.621 -0.067) 7.399 1.443 ( 3.856 -0.719 -2.066) 4.434 1.504 ( -8.537 -5.790 3.498) 10.892 1.577 ( -6.950 -0.502 -0.760) 7.010 1.737 ( 1.396 -3.973 -2.488) 4.891 1.753 ( 0.994 -5.136 -2.912) 5.987 1.797 ( 4.106 0.856 -0.963) 4.303 1.821 ( 2.440 -1.038 0.441) 2.688 1.909 ( 4.833 -3.645 -4.298) 7.424 1.924 ( 2.298 -4.119 -2.729) 5.450 2.072 ( 2.091 7.328 2.058) 7.893 2.099 ( -3.543 7.631 1.987) 8.645 2.188 ( 1.457 9.265 -2.995) 9.846 2.227 ( -3.506 6.893 -3.483) 8.481 2.343 ( 3.368 0.168 2.156) 4.003 2.360 ( 3.709 0.317 2.367) 4.411 2.492 ( 1.944 -3.392 1.277) 4.113 2.523 ( -1.072 -3.568 0.350) 3.742 2.548 ( 2.651 -1.970 0.622) 3.361 2.570 ( -1.431 -1.807 -1.337) 2.665 2.623 ( -1.173 -0.953 0.595) 1.624 2.644 ( -2.500 0.304 1.109) 2.752 2.703 ( 1.652 0.379 1.467) 2.242 2.720 ( -0.501 1.217 1.698) 2.148 2.745 ( 1.697 0.269 1.426) 2.233 2.793 ( -1.732 -1.102 0.323) 2.078 2.822 ( -0.061 2.851 -2.078) 3.528 2.862 ( -2.739 -0.133 -1.728) 3.242 2.911 ( 1.474 -0.205 -1.661) 2.230 2.927 ( -0.024 -0.037 -2.762) 2.763 3.012 ( 1.106 0.548 -0.377) 1.291 3.066 ( -2.932 -0.844 -1.159) 3.264 3.188 ( 2.783 -2.632 -0.894) 3.933 3.213 ( 1.205 -4.776 -0.869) 5.001 3.244 ( 2.256 -2.985 1.079) 3.894 3.281 ( 0.465 -0.684 0.086) 0.832 3.306 ( -0.902 0.710 0.248) 1.174 3.313 ( -4.056 0.381 1.204) 4.248 3.371 ( 0.485 1.839 0.515) 1.970 3.416 ( -2.442 0.969 1.195) 2.886 3.454 ( -1.498 -0.116 -0.073) 1.505 3.469 ( -3.063 0.033 -0.320) 3.080 3.606 ( 2.521 -1.140 -0.784) 2.876 3.652 ( -0.613 -0.832 -1.706) 1.995 3.714 ( 2.725 -2.496 0.342) 3.711 3.751 ( 3.019 -1.766 -1.421) 3.775 3.818 ( -1.404 -2.710 0.538) 3.099 3.842 ( -3.770 -0.158 0.294) 3.785 3.875 ( 1.638 -1.578 0.726) 2.388 3.895 ( -0.159 -1.091 -0.381) 1.167 3.971 ( 2.129 3.534 -0.436) 4.148 3.988 ( 0.126 2.638 -0.278) 2.655 4.067 ( -0.353 1.394 -0.583) 1.552 4.072 ( -0.947 0.519 -0.449) 1.169 4.146 ( 1.385 2.265 2.857) 3.900 4.154 ( 0.645 1.528 2.725) 3.190 4.270 ( 0.816 1.019 -0.482) 1.392 4.280 ( -0.109 0.308 -0.453) 0.559 4.404 ( 3.022 -0.059 3.722) 4.795 4.457 ( -1.295 -1.010 3.111) 3.517 4.545 ( 1.354 -1.495 -1.518) 2.524 4.554 ( 0.827 -1.427 -0.177) 1.659 4.606 ( 6.337 0.764 -0.384) 6.394 4.638 ( 9.494 0.508 -1.616) 9.644 4.732 ( -0.208 1.703 1.607) 2.351 4.817 ( -2.843 -1.377 -1.324) 3.425 4.860 ( 3.713 1.816 -0.056) 4.134 4.899 ( 2.312 0.846 -1.631) 2.953 4.983 ( -4.268 -0.418 1.870) 4.678 5.048 ( -7.545 -1.821 -0.875) 7.810 5.283 ( 5.914 0.250 0.421) 5.934 5.315 ( 4.968 -0.939 -0.805) 5.120 5.434 ( -8.595 -0.079 0.361) 8.603 5.448 ( -7.801 -0.594 -0.167) 7.825 6.188 ( 0.084 2.236 0.056) 2.238 6.190 ( -0.052 2.284 0.005) 2.284 6.333 ( -0.148 -3.819 0.033) 3.822 6.337 ( -0.534 -3.744 -0.116) 3.784 6.706 ( 1.365 4.001 0.886) 4.319 6.754 ( -2.882 3.252 -0.987) 4.456 6.888 ( 1.313 -3.052 0.923) 3.448 6.939 ( -3.250 -3.892 -1.028) 5.174 7.897 ( 1.057 2.604 -0.027) 2.810 7.898 ( 2.005 1.869 -0.082) 2.743 7.923 ( -1.321 1.170 0.420) 1.814 7.947 ( -2.697 1.184 -0.531) 2.992 9.449 ( 3.790 2.725 1.483) 4.898 9.510 ( -1.693 2.427 -0.612) 3.022 9.587 ( -0.258 -2.079 0.955) 2.302 9.605 ( -1.825 -0.935 0.329) 2.077 9.695 ( -0.314 1.905 -0.352) 1.962 9.719 ( -2.672 2.230 -0.998) 3.621 9.811 ( 1.991 -2.709 -0.012) 3.362 9.852 ( -2.055 -2.597 -1.502) 3.636 10.851 ( 2.847 4.358 0.871) 5.278 10.879 ( 0.218 4.563 -0.201) 4.573 11.083 ( 4.646 -4.444 1.424) 6.585 11.166 ( -3.381 -6.302 -1.697) 7.350 15.080 ( 0.883 10.394 0.491) 10.443 15.104 ( -1.522 11.604 -0.408) 11.710 15.513 ( 0.273 -6.125 0.890) 6.195 15.550 ( -3.281 -6.385 -0.485) 7.195 15.895 ( 3.860 4.449 0.446) 5.907 15.915 ( 1.803 6.481 -0.390) 6.738 16.202 ( 7.592 -6.996 0.990) 10.371 16.342 ( -5.865 -9.445 -4.468) 11.982 17.973 ( 3.284 0.769 0.706) 3.446 18.015 ( 2.337 -0.373 -1.009) 2.572 18.052 ( -2.216 -0.164 0.760) 2.349 18.094 ( -3.011 -1.277 -0.928) 3.399 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 -8.673 0.732) 8.704 0.552 ( 0.000 8.673 0.732) 8.704 0.721 ( 0.000 -7.976 6.362) 10.203 0.721 ( 0.000 7.976 6.362) 10.203 1.077 ( 0.000 -4.648 -1.156) 4.790 1.077 ( 0.000 4.648 -1.156) 4.790 1.265 ( 0.000 -10.965 -3.988) 11.667 1.265 ( 0.000 10.965 -3.988) 11.667 1.350 ( 0.000 -13.963 0.191) 13.964 1.350 ( 0.000 13.963 0.191) 13.964 1.500 ( 0.000 -3.101 3.433) 4.626 1.500 ( 0.000 3.101 3.433) 4.626 1.772 ( 0.000 -0.384 -1.028) 1.097 1.772 ( 0.000 0.384 -1.028) 1.097 1.789 ( 0.000 -4.186 -0.700) 4.244 1.789 ( 0.000 4.186 -0.700) 4.244 1.876 ( 0.000 -2.579 -0.680) 2.668 1.876 ( 0.000 2.579 -0.680) 2.668 2.145 ( 0.000 -1.426 -1.655) 2.184 2.145 ( 0.000 1.426 -1.655) 2.184 2.220 ( 0.000 -0.083 -0.223) 0.238 2.220 ( 0.000 0.083 -0.223) 0.238 2.251 ( 0.000 -1.209 2.259) 2.562 2.251 ( 0.000 1.209 2.259) 2.562 2.340 ( 0.000 -1.744 0.161) 1.751 2.340 ( 0.000 1.744 0.161) 1.751 2.364 ( 0.000 -2.446 -0.945) 2.622 2.364 ( 0.000 2.446 -0.945) 2.622 2.430 ( 0.000 -0.609 -1.560) 1.675 2.430 ( 0.000 0.609 -1.560) 1.675 2.573 ( 0.000 -7.305 4.488) 8.574 2.573 ( 0.000 7.305 4.488) 8.574 2.704 ( 0.000 -1.065 -2.264) 2.502 2.704 ( 0.000 1.065 -2.264) 2.502 2.816 ( 0.000 -2.442 -0.250) 2.455 2.816 ( 0.000 2.442 -0.250) 2.455 2.895 ( 0.000 -0.406 -0.232) 0.468 2.895 ( 0.000 0.406 -0.232) 0.468 2.940 ( 0.000 -3.422 -1.343) 3.676 2.940 ( 0.000 3.422 -1.343) 3.676 3.030 ( 0.000 -5.599 -0.776) 5.652 3.030 ( 0.000 5.599 -0.776) 5.652 3.050 ( 0.000 -2.947 -1.903) 3.508 3.050 ( 0.000 2.947 -1.903) 3.508 3.140 ( 0.000 -2.954 -3.291) 4.422 3.140 ( 0.000 2.954 -3.291) 4.422 3.254 ( 0.000 -1.768 0.914) 1.990 3.254 ( 0.000 1.768 0.914) 1.990 3.329 ( 0.000 -2.010 -3.869) 4.360 3.329 ( 0.000 2.010 -3.869) 4.360 3.451 ( 0.000 -2.354 1.271) 2.675 3.451 ( 0.000 2.354 1.271) 2.675 3.652 ( 0.000 -2.037 2.404) 3.152 3.652 ( 0.000 2.037 2.404) 3.152 3.714 ( 0.000 -0.923 0.162) 0.937 3.714 ( 0.000 0.923 0.162) 0.937 3.741 ( 0.000 -0.313 2.135) 2.158 3.741 ( 0.000 0.313 2.135) 2.158 3.827 ( 0.000 -1.492 3.464) 3.771 3.827 ( 0.000 1.492 3.464) 3.771 3.925 ( 0.000 -0.743 0.125) 0.753 3.925 ( 0.000 0.743 0.125) 0.753 4.088 ( 0.000 -3.192 -0.559) 3.241 4.088 ( 0.000 3.192 -0.559) 3.241 4.179 ( 0.000 -3.218 -1.263) 3.457 4.179 ( 0.000 3.218 -1.263) 3.457 4.272 ( 0.000 -5.442 6.090) 8.167 4.272 ( 0.000 5.442 6.090) 8.167 4.349 ( 0.000 -5.311 1.198) 5.444 4.349 ( 0.000 5.311 1.198) 5.444 4.408 ( 0.000 -4.032 -0.609) 4.077 4.408 ( 0.000 4.032 -0.609) 4.077 4.570 ( 0.000 -3.433 -2.528) 4.263 4.570 ( 0.000 3.433 -2.528) 4.263 4.644 ( 0.000 -0.029 -3.090) 3.090 4.644 ( 0.000 0.029 -3.090) 3.090 4.731 ( 0.000 -1.231 -5.046) 5.194 4.731 ( 0.000 1.231 -5.046) 5.194 5.087 ( 0.000 -0.559 0.023) 0.560 5.087 ( 0.000 0.559 0.023) 0.560 5.386 ( 0.000 -3.165 4.450) 5.460 5.386 ( 0.000 3.165 4.450) 5.460 5.825 ( 0.000 -0.211 2.499) 2.507 5.825 ( 0.000 0.211 2.499) 2.507 6.259 ( 0.000 -2.756 0.064) 2.756 6.259 ( 0.000 2.756 0.064) 2.756 6.287 ( 0.000 -2.979 -0.001) 2.979 6.287 ( 0.000 2.979 -0.001) 2.979 6.671 ( 0.000 -0.592 -1.399) 1.520 6.671 ( 0.000 0.592 -1.399) 1.520 6.741 ( 0.000 -0.568 1.263) 1.385 6.741 ( 0.000 0.568 1.263) 1.385 7.948 ( 0.000 -3.540 1.271) 3.761 7.948 ( 0.000 3.540 1.271) 3.761 8.086 ( 0.000 -10.045 -3.546) 10.652 8.086 ( 0.000 10.045 -3.546) 10.652 9.474 ( 0.000 -7.580 1.926) 7.820 9.474 ( 0.000 7.580 1.926) 7.820 9.757 ( 0.000 -0.604 -0.908) 1.091 9.757 ( 0.000 0.604 -0.908) 1.091 9.816 ( 0.000 -6.024 -0.481) 6.043 9.816 ( 0.000 6.024 -0.481) 6.043 10.196 ( 0.000 -1.906 -2.130) 2.858 10.196 ( 0.000 1.906 -2.130) 2.858 10.642 ( 0.000 -3.229 2.653) 4.179 10.642 ( 0.000 3.229 2.653) 4.179 10.721 ( 0.000 -7.820 -0.903) 7.872 10.721 ( 0.000 7.820 -0.903) 7.872 15.364 ( 0.000 -13.462 4.939) 14.339 15.364 ( 0.000 13.462 4.939) 14.339 15.644 ( 0.000 -1.680 -1.253) 2.096 15.644 ( 0.000 1.680 -1.253) 2.096 15.685 ( 0.000 -4.500 -0.867) 4.582 15.685 ( 0.000 4.500 -0.867) 4.582 16.035 ( 0.000 -4.209 -17.030) 17.542 16.035 ( 0.000 4.209 -17.030) 17.542 17.898 ( 0.000 -0.615 3.785) 3.835 17.898 ( 0.000 0.615 3.785) 3.835 18.160 ( 0.000 -1.067 -0.007) 1.067 18.160 ( 0.000 1.067 -0.007) 1.067 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 6.805 -5.014 5.907) 10.312 0.681 ( 6.805 5.014 5.907) 10.312 0.793 ( 9.498 -7.281 4.093) 12.649 0.793 ( 9.498 7.281 4.093) 12.649 1.152 ( 6.145 -1.436 -4.505) 7.754 1.152 ( 6.145 1.436 -4.505) 7.754 1.279 ( 1.062 -10.574 -3.221) 11.105 1.279 ( 1.062 10.574 -3.221) 11.105 1.369 ( 1.237 -3.920 0.808) 4.189 1.369 ( 1.237 3.920 0.808) 4.189 1.506 ( 0.529 -4.357 1.400) 4.607 1.506 ( 0.529 4.357 1.400) 4.607 1.711 ( -5.054 -1.807 0.767) 5.422 1.711 ( -5.054 1.807 0.767) 5.422 1.752 ( -5.077 -3.730 1.458) 6.466 1.752 ( -5.077 3.730 1.458) 6.466 1.828 ( -3.504 -1.166 -1.852) 4.131 1.828 ( -3.504 1.166 -1.852) 4.131 1.993 ( -11.372 -1.290 -0.832) 11.475 1.993 ( -11.372 1.290 -0.832) 11.475 2.133 ( 0.957 -3.844 -2.879) 4.897 2.133 ( 0.957 3.844 -2.879) 4.897 2.314 ( -0.425 -3.278 2.444) 4.111 2.314 ( -0.425 3.278 2.444) 4.111 2.378 ( 1.376 -2.178 -0.503) 2.625 2.378 ( 1.376 2.178 -0.503) 2.625 2.408 ( 2.836 -5.189 0.874) 5.977 2.408 ( 2.836 5.189 0.874) 5.977 2.454 ( 2.594 -1.386 -0.360) 2.963 2.454 ( 2.594 1.386 -0.360) 2.963 2.584 ( 0.136 -2.917 2.085) 3.588 2.584 ( 0.136 2.917 2.085) 3.588 2.673 ( -0.775 -1.592 0.063) 1.771 2.673 ( -0.775 1.592 0.063) 1.771 2.803 ( -1.206 -3.120 -0.302) 3.358 2.803 ( -1.206 3.120 -0.302) 3.358 2.874 ( -0.866 -0.567 -0.900) 1.372 2.874 ( -0.866 0.567 -0.900) 1.372 2.959 ( -0.010 -1.298 -3.337) 3.581 2.959 ( -0.010 1.298 -3.337) 3.581 3.031 ( -0.019 -3.785 -0.963) 3.906 3.031 ( -0.019 3.785 -0.963) 3.906 3.054 ( 1.052 -4.142 -0.581) 4.313 3.054 ( 1.052 4.142 -0.581) 4.313 3.155 ( 1.803 -3.474 -1.871) 4.338 3.155 ( 1.803 3.474 -1.871) 4.338 3.325 ( 4.268 -1.141 -0.868) 4.502 3.325 ( 4.268 1.141 -0.868) 4.502 3.365 ( 3.205 -0.776 -1.379) 3.575 3.365 ( 3.205 0.776 -1.379) 3.575 3.476 ( 1.917 -2.676 -0.260) 3.302 3.476 ( 1.917 2.676 -0.260) 3.302 3.647 ( -0.096 -0.743 2.121) 2.249 3.647 ( -0.096 0.743 2.121) 2.249 3.714 ( -1.408 -1.116 -0.285) 1.819 3.714 ( -1.408 1.116 -0.285) 1.819 3.767 ( 2.422 -4.029 4.602) 6.579 3.767 ( 2.422 4.029 4.602) 6.579 3.873 ( 4.091 -5.259 2.724) 7.198 3.873 ( 4.091 5.259 2.724) 7.198 3.977 ( 1.957 -3.206 -1.482) 4.038 3.977 ( 1.957 3.206 -1.482) 4.038 4.109 ( 2.580 -2.703 0.582) 3.782 4.109 ( 2.580 2.703 0.582) 3.782 4.150 ( -0.957 -2.714 -1.629) 3.307 4.150 ( -0.957 2.714 -1.629) 3.307 4.219 ( -2.583 -3.629 2.303) 5.014 4.219 ( -2.583 3.629 2.303) 5.014 4.257 ( -5.616 -4.630 0.299) 7.285 4.257 ( -5.616 4.630 0.299) 7.285 4.442 ( 1.637 -4.676 0.839) 5.025 4.442 ( 1.637 4.676 0.839) 5.025 4.572 ( -1.716 -1.210 -1.413) 2.531 4.572 ( -1.716 1.210 -1.413) 2.531 4.656 ( 4.565 -2.112 -0.006) 5.030 4.656 ( 4.565 2.112 -0.006) 5.030 4.793 ( 3.100 -0.848 -4.162) 5.258 4.793 ( 3.100 0.848 -4.162) 5.258 5.129 ( 3.388 -0.509 -0.692) 3.496 5.129 ( 3.388 0.509 -0.692) 3.496 5.316 ( -6.132 -3.281 3.254) 7.679 5.316 ( -6.132 3.281 3.254) 7.679 5.753 ( -6.030 -0.379 1.214) 6.163 5.753 ( -6.030 0.379 1.214) 6.163 6.255 ( -0.223 -2.511 -0.049) 2.521 6.255 ( -0.223 2.511 -0.049) 2.521 6.278 ( -0.661 -2.861 0.098) 2.938 6.278 ( -0.661 2.861 0.098) 2.938 6.741 ( 2.121 -4.164 1.070) 4.794 6.741 ( 2.121 4.164 1.070) 4.794 6.794 ( 6.505 -2.295 -0.828) 6.948 6.794 ( 6.505 2.295 -0.828) 6.948 7.939 ( -0.746 -3.235 1.087) 3.493 7.939 ( -0.746 3.235 1.087) 3.493 8.048 ( -3.185 -7.859 -2.723) 8.906 8.048 ( -3.185 7.859 -2.723) 8.906 9.478 ( 0.423 -7.203 1.874) 7.455 9.478 ( 0.423 7.203 1.874) 7.455 9.725 ( -2.670 -2.122 -1.408) 3.689 9.725 ( -2.670 2.122 -1.408) 3.689 9.792 ( -2.245 -4.914 0.242) 5.408 9.792 ( -2.245 4.914 0.242) 5.408 10.018 ( -11.602 -1.897 -1.444) 11.844 10.018 ( -11.602 1.897 -1.444) 11.844 10.719 ( 6.375 -3.304 2.580) 7.630 10.719 ( 6.375 3.304 2.580) 7.630 10.869 ( 9.208 -9.481 -1.630) 13.317 10.869 ( 9.208 9.481 -1.630) 13.317 15.347 ( -1.350 -12.854 3.810) 13.475 15.347 ( -1.350 12.854 3.810) 13.475 15.572 ( -6.551 -5.651 -2.477) 9.000 15.572 ( -6.551 5.651 -2.477) 9.000 15.733 ( 5.868 -4.834 0.562) 7.623 15.733 ( 5.868 4.834 0.562) 7.623 16.088 ( 3.310 -11.148 -12.217) 16.867 16.088 ( 3.310 11.148 -12.217) 16.867 17.903 ( 0.686 -0.915 2.855) 3.076 17.903 ( 0.686 0.915 2.855) 3.076 18.151 ( -0.928 -0.717 -0.212) 1.192 18.151 ( -0.928 0.717 -0.212) 1.192 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 9.628 -6.354 5.788) 12.906 0.837 ( 9.628 6.354 5.788) 12.906 0.981 ( 6.820 -5.396 4.753) 9.910 0.981 ( 6.820 5.396 4.753) 9.910 1.216 ( -1.070 -6.093 -4.542) 7.675 1.216 ( -1.070 6.093 -4.542) 7.675 1.349 ( 2.566 -1.995 -2.619) 4.174 1.349 ( 2.566 1.995 -2.619) 4.174 1.368 ( 0.139 -8.536 0.479) 8.551 1.368 ( 0.139 8.536 0.479) 8.551 1.486 ( -5.843 -2.996 -0.693) 6.603 1.486 ( -5.843 2.996 -0.693) 6.603 1.571 ( -5.085 -1.345 2.160) 5.686 1.571 ( -5.085 1.345 2.160) 5.686 1.652 ( -2.598 -3.581 1.843) 4.793 1.652 ( -2.598 3.581 1.843) 4.793 1.777 ( 0.277 -1.569 -3.505) 3.850 1.777 ( 0.277 1.569 -3.505) 3.850 1.836 ( -3.708 -2.310 -1.972) 4.793 1.836 ( -3.708 2.310 -1.972) 4.793 2.205 ( 3.733 -6.771 -0.521) 7.750 2.205 ( 3.733 6.771 -0.521) 7.750 2.284 ( -1.131 -2.199 0.880) 2.625 2.284 ( -1.131 2.199 0.880) 2.625 2.391 ( -0.403 -2.701 -0.441) 2.766 2.391 ( -0.403 2.701 -0.441) 2.766 2.441 ( 1.661 -2.420 3.597) 4.643 2.441 ( 1.661 2.420 3.597) 4.643 2.504 ( -0.419 -4.168 -2.130) 4.700 2.504 ( -0.419 4.168 -2.130) 4.700 2.590 ( 3.280 -3.282 0.193) 4.644 2.590 ( 3.280 3.282 0.193) 4.644 2.700 ( 1.614 -3.503 1.607) 4.179 2.700 ( 1.614 3.503 1.607) 4.179 2.758 ( -2.026 -2.023 1.289) 3.140 2.758 ( -2.026 2.023 1.289) 3.140 2.878 ( 0.589 -0.268 -0.790) 1.021 2.878 ( 0.589 0.268 -0.790) 1.021 2.923 ( -2.724 -0.333 -3.099) 4.139 2.923 ( -2.724 0.333 -3.099) 4.139 3.046 ( 1.368 -2.241 -1.683) 3.119 3.046 ( 1.368 2.241 -1.683) 3.119 3.090 ( 2.167 -2.362 0.025) 3.206 3.090 ( 2.167 2.362 0.025) 3.206 3.194 ( 1.790 -3.133 -1.895) 4.076 3.194 ( 1.790 3.133 -1.895) 4.076 3.368 ( -0.433 -2.455 -0.305) 2.512 3.368 ( -0.433 2.455 -0.305) 2.512 3.427 ( 2.103 -3.117 -0.995) 3.889 3.427 ( 2.103 3.117 -0.995) 3.889 3.491 ( -1.730 -1.859 -1.872) 3.154 3.491 ( -1.730 1.859 -1.872) 3.154 3.619 ( -1.460 -0.710 3.853) 4.182 3.619 ( -1.460 0.710 3.853) 4.182 3.714 ( 0.918 -0.755 -0.903) 1.492 3.714 ( 0.918 0.755 -0.903) 1.492 3.788 ( 0.534 -3.193 4.124) 5.243 3.788 ( 0.534 3.193 4.124) 5.243 3.940 ( -2.032 -4.106 0.629) 4.625 3.940 ( -2.032 4.106 0.629) 4.625 3.983 ( 1.140 -2.278 -1.635) 3.026 3.983 ( 1.140 2.278 -1.635) 3.026 4.049 ( 0.478 -4.238 0.756) 4.332 4.049 ( 0.478 4.238 0.756) 4.332 4.184 ( -0.092 -4.281 -0.265) 4.290 4.184 ( -0.092 4.281 -0.265) 4.290 4.203 ( 0.048 -4.376 0.644) 4.423 4.203 ( 0.048 4.376 0.644) 4.423 4.356 ( 12.657 -1.347 -0.579) 12.742 4.356 ( 12.657 1.347 -0.579) 12.742 4.472 ( 1.613 -4.483 1.667) 5.048 4.472 ( 1.613 4.483 1.667) 5.048 4.540 ( -1.391 -2.066 0.505) 2.541 4.540 ( -1.391 2.066 0.505) 2.541 4.751 ( 3.874 -2.139 0.309) 4.436 4.751 ( 3.874 2.139 0.309) 4.436 4.842 ( 2.045 -1.227 -2.806) 3.682 4.842 ( 2.045 1.227 -2.806) 3.682 5.157 ( -6.801 -2.799 1.432) 7.493 5.157 ( -6.801 2.799 1.432) 7.493 5.211 ( 2.376 -1.368 -0.586) 2.804 5.211 ( 2.376 1.368 -0.586) 2.804 5.606 ( -8.075 -0.226 0.353) 8.086 5.606 ( -8.075 0.226 0.353) 8.086 6.252 ( -0.113 -2.660 -0.016) 2.662 6.252 ( -0.113 2.660 -0.016) 2.662 6.264 ( -0.622 -2.934 0.007) 2.999 6.264 ( -0.622 2.934 0.007) 2.999 6.765 ( 0.887 -3.095 0.368) 3.241 6.765 ( 0.887 3.095 0.368) 3.241 6.885 ( 1.035 -3.145 -0.191) 3.316 6.885 ( 1.035 3.145 -0.191) 3.316 7.927 ( -0.272 -2.257 0.639) 2.361 7.927 ( -0.272 2.257 0.639) 2.361 7.984 ( -2.665 -4.077 -1.254) 5.029 7.984 ( -2.665 4.077 -1.254) 5.029 9.493 ( 1.056 -5.713 1.723) 6.059 9.493 ( 1.056 5.713 1.723) 6.059 9.656 ( -4.277 -2.364 -1.633) 5.152 9.656 ( -4.277 2.364 -1.633) 5.152 9.745 ( -1.422 -0.258 1.420) 2.027 9.745 ( -1.422 0.258 1.420) 2.027 9.846 ( -4.940 -2.316 -1.945) 5.792 9.846 ( -4.940 2.316 -1.945) 5.792 10.857 ( 6.353 -4.056 1.661) 7.718 10.857 ( 6.353 4.056 1.661) 7.718 10.998 ( 3.280 -8.426 -1.150) 9.115 10.998 ( 3.280 8.426 -1.150) 9.115 15.324 ( -0.695 -11.847 2.215) 12.072 15.324 ( -0.695 11.847 2.215) 12.072 15.447 ( -5.197 -10.756 -1.532) 12.044 15.447 ( -5.197 10.756 -1.532) 12.044 15.880 ( 7.824 -5.598 0.901) 9.662 15.880 ( 7.824 5.598 0.901) 9.662 16.130 ( 0.638 -13.572 -5.986) 14.847 16.130 ( 0.638 13.572 -5.986) 14.847 17.934 ( 2.441 -1.181 1.178) 2.956 17.934 ( 2.441 1.181 1.178) 2.956 18.120 ( -2.159 -0.890 -0.421) 2.373 18.120 ( -2.159 0.890 -0.421) 2.373 ======================= Grid point 55 (24/36) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 8.757 -4.040 2.108) 9.872 1.041 ( 8.757 4.040 2.108) 9.872 1.108 ( 6.494 -6.537 3.781) 9.960 1.108 ( 6.494 6.537 3.781) 9.960 1.187 ( -1.866 -7.931 -0.243) 8.151 1.187 ( -1.866 7.931 -0.243) 8.151 1.255 ( -4.530 -5.974 2.885) 8.033 1.255 ( -4.530 5.974 2.885) 8.033 1.299 ( -5.932 -0.242 -1.130) 6.044 1.299 ( -5.932 0.242 -1.130) 6.044 1.370 ( -7.535 -4.105 1.443) 8.701 1.370 ( -7.535 4.105 1.443) 8.701 1.556 ( 3.795 -9.196 -1.366) 10.041 1.556 ( 3.795 9.196 -1.366) 10.041 1.629 ( -2.550 -5.673 -1.577) 6.417 1.629 ( -2.550 5.673 -1.577) 6.417 1.835 ( 3.195 -1.090 -3.700) 5.008 1.835 ( 3.195 1.090 -3.700) 5.008 1.842 ( 2.828 -1.140 -3.365) 4.541 1.842 ( 2.828 1.140 -3.365) 4.541 2.222 ( -0.214 -5.396 1.714) 5.666 2.222 ( -0.214 5.396 1.714) 5.666 2.253 ( -2.845 -4.747 0.865) 5.601 2.253 ( -2.845 4.747 0.865) 5.601 2.392 ( 1.575 -3.509 0.888) 3.948 2.392 ( 1.575 3.509 0.888) 3.948 2.444 ( -3.275 -4.716 0.464) 5.761 2.444 ( -3.275 4.716 0.464) 5.761 2.537 ( 5.818 -1.396 -0.492) 6.003 2.537 ( 5.818 1.396 -0.492) 6.003 2.627 ( -2.150 -1.984 0.014) 2.926 2.627 ( -2.150 1.984 0.014) 2.926 2.728 ( 1.840 -1.708 1.693) 3.028 2.728 ( 1.840 1.708 1.693) 3.028 2.746 ( -0.068 -1.524 2.396) 2.840 2.746 ( -0.068 1.524 2.396) 2.840 2.880 ( 0.466 -1.622 -2.262) 2.822 2.880 ( 0.466 1.622 -2.262) 2.822 2.899 ( -0.245 -1.314 -1.227) 1.814 2.899 ( -0.245 1.314 -1.227) 1.814 3.072 ( 1.567 -4.219 -1.996) 4.923 3.072 ( 1.567 4.219 -1.996) 4.923 3.110 ( -1.163 -3.204 -0.942) 3.536 3.110 ( -1.163 3.204 -0.942) 3.536 3.242 ( 3.365 -1.762 -0.854) 3.893 3.242 ( 3.365 1.762 -0.854) 3.893 3.319 ( -3.678 -0.592 -0.071) 3.726 3.319 ( -3.678 0.592 -0.071) 3.726 3.426 ( -0.550 -2.487 -0.612) 2.620 3.426 ( -0.550 2.487 -0.612) 2.620 3.449 ( -1.640 -2.105 -1.194) 2.923 3.449 ( -1.640 2.105 -1.194) 2.923 3.627 ( 2.161 -2.598 2.504) 4.205 3.627 ( 2.161 2.598 2.504) 4.205 3.692 ( -3.270 -2.740 -0.396) 4.285 3.692 ( -3.270 2.740 -0.396) 4.285 3.823 ( 2.297 -2.555 1.536) 3.763 3.823 ( 2.297 2.555 1.536) 3.763 3.865 ( -2.308 -1.775 0.682) 2.991 3.865 ( -2.308 1.775 0.682) 2.991 4.036 ( 2.349 -1.843 -0.774) 3.084 4.036 ( 2.349 1.843 -0.774) 3.084 4.068 ( -0.517 -1.924 -0.209) 2.004 4.068 ( -0.517 1.924 -0.209) 2.004 4.204 ( 1.625 -2.682 0.267) 3.147 4.204 ( 1.625 2.682 0.267) 3.147 4.217 ( 0.514 -2.660 0.622) 2.779 4.217 ( 0.514 2.660 0.622) 2.779 4.480 ( 1.284 -4.359 1.315) 4.730 4.480 ( 1.284 4.359 1.315) 4.730 4.507 ( -1.355 -3.261 1.183) 3.724 4.507 ( -1.355 3.261 1.183) 3.724 4.630 ( 10.673 -1.123 -0.157) 10.733 4.630 ( 10.673 1.123 -0.157) 10.733 4.775 ( -2.631 -2.283 0.048) 3.483 4.775 ( -2.631 2.283 0.048) 3.483 4.896 ( 3.645 -1.284 -1.657) 4.205 4.896 ( 3.645 1.284 -1.657) 4.205 5.002 ( -6.976 -2.170 0.366) 7.315 5.002 ( -6.976 2.170 0.366) 7.315 5.295 ( 5.471 -0.845 -0.128) 5.538 5.295 ( 5.471 0.845 -0.128) 5.538 5.437 ( -8.147 -0.355 0.121) 8.156 5.437 ( -8.147 0.355 0.121) 8.156 6.251 ( 0.043 -3.058 0.004) 3.058 6.251 ( 0.043 3.058 0.004) 3.058 6.255 ( -0.316 -3.159 -0.048) 3.175 6.255 ( -0.316 3.159 -0.048) 3.175 6.793 ( 2.136 -3.308 0.005) 3.938 6.793 ( 2.136 3.308 0.005) 3.938 6.852 ( -3.190 -3.358 -0.016) 4.632 6.852 ( -3.190 3.358 -0.016) 4.632 7.930 ( 0.495 -0.678 0.186) 0.860 7.930 ( 0.495 0.678 0.186) 0.860 7.946 ( -1.172 -1.477 -0.332) 1.915 7.946 ( -1.172 1.477 -0.332) 1.915 9.520 ( 1.721 -3.523 1.189) 4.097 9.520 ( 1.721 3.523 1.189) 4.097 9.571 ( -3.437 -2.280 0.105) 4.126 9.571 ( -3.437 2.280 0.105) 4.126 9.747 ( 1.227 -3.019 -0.195) 3.265 9.747 ( 1.227 3.019 -0.195) 3.265 9.782 ( -2.134 -3.656 -1.458) 4.478 9.782 ( -2.134 3.656 -1.458) 4.478 10.962 ( 3.919 -5.204 0.613) 6.544 10.962 ( 3.919 5.204 0.613) 6.544 11.015 ( -1.177 -6.631 -0.329) 6.743 11.015 ( -1.177 6.631 -0.329) 6.743 15.325 ( 0.910 -11.014 0.873) 11.086 15.325 ( 0.910 11.014 0.873) 11.086 15.364 ( -3.000 -11.053 -0.339) 11.458 15.364 ( -3.000 11.053 -0.339) 11.458 16.025 ( 5.971 -7.132 0.049) 9.302 16.025 ( 5.971 7.132 0.049) 9.302 16.112 ( -2.494 -10.401 -2.017) 10.885 16.112 ( -2.494 10.401 -2.017) 10.885 17.996 ( 3.398 -1.260 0.116) 3.626 17.996 ( 3.398 1.260 0.116) 3.626 18.065 ( -3.175 -1.257 -0.334) 3.431 18.065 ( -3.175 1.257 -0.334) 3.431 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 0.000 -8.247) 8.247 0.504 ( 0.000 0.000 8.247) 8.247 0.537 ( 0.000 0.000 -13.240) 13.240 0.537 ( 0.000 0.000 13.240) 13.240 0.949 ( 0.000 0.000 -15.927) 15.927 0.949 ( 0.000 0.000 15.927) 15.927 1.400 ( 0.000 0.000 -4.278) 4.278 1.400 ( 0.000 0.000 4.278) 4.278 1.489 ( 0.000 0.000 -3.935) 3.935 1.489 ( 0.000 0.000 3.935) 3.935 1.537 ( 0.000 0.000 -2.274) 2.274 1.537 ( 0.000 0.000 2.274) 2.274 1.614 ( 0.000 0.000 -1.244) 1.244 1.614 ( 0.000 0.000 1.244) 1.244 1.748 ( 0.000 0.000 -3.112) 3.112 1.748 ( 0.000 0.000 3.112) 3.112 1.925 ( 0.000 0.000 -1.333) 1.333 1.925 ( 0.000 0.000 1.333) 1.333 2.024 ( 0.000 0.000 -1.206) 1.206 2.024 ( 0.000 0.000 1.206) 1.206 2.051 ( 0.000 0.000 -1.145) 1.145 2.051 ( 0.000 0.000 1.145) 1.145 2.117 ( 0.000 0.000 -6.461) 6.461 2.117 ( 0.000 0.000 6.461) 6.461 2.399 ( 0.000 0.000 -1.682) 1.682 2.399 ( 0.000 0.000 1.682) 1.682 2.444 ( 0.000 0.000 -3.196) 3.196 2.444 ( 0.000 0.000 3.196) 3.196 2.497 ( 0.000 0.000 -0.044) 0.044 2.497 ( 0.000 0.000 0.044) 0.044 2.641 ( 0.000 0.000 -2.474) 2.474 2.641 ( 0.000 0.000 2.474) 2.474 2.697 ( 0.000 0.000 -1.035) 1.035 2.697 ( 0.000 0.000 1.035) 1.035 2.799 ( 0.000 0.000 -0.282) 0.282 2.799 ( 0.000 0.000 0.282) 0.282 2.887 ( 0.000 0.000 -0.159) 0.159 2.887 ( 0.000 0.000 0.159) 0.159 2.900 ( 0.000 0.000 -1.333) 1.333 2.900 ( 0.000 0.000 1.333) 1.333 2.981 ( 0.000 0.000 -4.325) 4.325 2.981 ( 0.000 0.000 4.325) 4.325 3.189 ( 0.000 0.000 -2.447) 2.447 3.189 ( 0.000 0.000 2.447) 2.447 3.224 ( 0.000 0.000 -2.677) 2.677 3.224 ( 0.000 0.000 2.677) 2.677 3.262 ( 0.000 0.000 -0.341) 0.341 3.262 ( 0.000 0.000 0.341) 0.341 3.392 ( 0.000 0.000 -3.373) 3.373 3.392 ( 0.000 0.000 3.373) 3.373 3.427 ( 0.000 0.000 -0.898) 0.898 3.427 ( 0.000 0.000 0.898) 0.898 3.615 ( 0.000 0.000 -1.377) 1.377 3.615 ( 0.000 0.000 1.377) 1.377 3.727 ( 0.000 0.000 -1.343) 1.343 3.727 ( 0.000 0.000 1.343) 1.343 3.745 ( 0.000 0.000 -0.928) 0.928 3.745 ( 0.000 0.000 0.928) 0.928 3.850 ( 0.000 0.000 -5.015) 5.015 3.850 ( 0.000 0.000 5.015) 5.015 3.922 ( 0.000 0.000 -6.410) 6.410 3.922 ( 0.000 0.000 6.410) 6.410 3.972 ( 0.000 0.000 -2.044) 2.044 3.972 ( 0.000 0.000 2.044) 2.044 4.156 ( 0.000 0.000 -1.824) 1.824 4.156 ( 0.000 0.000 1.824) 1.824 4.303 ( 0.000 0.000 -0.330) 0.330 4.303 ( 0.000 0.000 0.330) 0.330 4.371 ( 0.000 0.000 -8.413) 8.413 4.371 ( 0.000 0.000 8.413) 8.413 4.379 ( 0.000 0.000 -5.343) 5.343 4.379 ( 0.000 0.000 5.343) 5.343 4.562 ( 0.000 0.000 -2.305) 2.305 4.562 ( 0.000 0.000 2.305) 2.305 4.644 ( 0.000 0.000 -1.799) 1.799 4.644 ( 0.000 0.000 1.799) 1.799 4.644 ( 0.000 0.000 -1.453) 1.453 4.644 ( 0.000 0.000 1.453) 1.453 5.090 ( 0.000 0.000 -0.796) 0.796 5.090 ( 0.000 0.000 0.796) 0.796 5.582 ( 0.000 0.000 -0.220) 0.220 5.582 ( 0.000 0.000 0.220) 0.220 5.931 ( 0.000 0.000 -4.053) 4.053 5.931 ( 0.000 0.000 4.053) 4.053 6.168 ( 0.000 0.000 -0.355) 0.355 6.168 ( 0.000 0.000 0.355) 0.355 6.406 ( 0.000 0.000 -0.397) 0.397 6.406 ( 0.000 0.000 0.397) 0.397 6.569 ( 0.000 0.000 -0.042) 0.042 6.569 ( 0.000 0.000 0.042) 0.042 6.843 ( 0.000 0.000 -0.826) 0.826 6.843 ( 0.000 0.000 0.826) 0.826 7.824 ( 0.000 0.000 -0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 -1.032) 1.032 7.962 ( 0.000 0.000 1.032) 1.032 9.329 ( 0.000 0.000 -2.877) 2.877 9.329 ( 0.000 0.000 2.877) 2.877 9.661 ( 0.000 0.000 -0.192) 0.192 9.661 ( 0.000 0.000 0.192) 0.192 9.871 ( 0.000 0.000 -5.057) 5.057 9.871 ( 0.000 0.000 5.057) 5.057 10.107 ( 0.000 0.000 -0.074) 0.074 10.107 ( 0.000 0.000 0.074) 0.074 10.576 ( 0.000 0.000 -0.733) 0.733 10.576 ( 0.000 0.000 0.733) 0.733 10.969 ( 0.000 0.000 -0.393) 0.393 10.969 ( 0.000 0.000 0.393) 0.393 14.936 ( 0.000 0.000 -0.360) 0.360 14.936 ( 0.000 0.000 0.360) 0.360 15.545 ( 0.000 0.000 -0.300) 0.300 15.545 ( 0.000 0.000 0.300) 0.300 15.802 ( 0.000 0.000 -6.876) 6.876 15.802 ( 0.000 0.000 6.876) 6.876 15.918 ( 0.000 0.000 -2.144) 2.144 15.918 ( 0.000 0.000 2.144) 2.144 17.987 ( 0.000 0.000 -3.587) 3.587 17.987 ( 0.000 0.000 3.587) 3.587 18.189 ( 0.000 0.000 -0.722) 0.722 18.189 ( 0.000 0.000 0.722) 0.722 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 4.059 0.000 -7.984) 8.956 0.556 ( 4.059 0.000 7.984) 8.956 0.702 ( 10.357 0.000 -8.659) 13.500 0.702 ( 10.357 0.000 8.659) 13.500 1.093 ( 14.652 0.000 -13.274) 19.771 1.093 ( 14.652 0.000 13.274) 19.771 1.349 ( -8.953 0.000 -6.086) 10.826 1.349 ( -8.953 0.000 6.086) 10.826 1.446 ( 2.020 0.000 -3.565) 4.098 1.446 ( 2.020 0.000 3.565) 4.098 1.593 ( -0.216 0.000 -1.130) 1.151 1.593 ( -0.216 0.000 1.130) 1.151 1.605 ( 2.322 0.000 -4.364) 4.943 1.605 ( 2.322 0.000 4.364) 4.943 1.726 ( -1.540 0.000 -2.000) 2.525 1.726 ( -1.540 0.000 2.000) 2.525 1.818 ( -8.093 0.000 -1.115) 8.170 1.818 ( -8.093 0.000 1.115) 8.170 1.956 ( -3.486 0.000 -2.099) 4.069 1.956 ( -3.486 0.000 2.099) 4.069 1.982 ( -4.248 0.000 -1.106) 4.390 1.982 ( -4.248 0.000 1.106) 4.390 2.225 ( 3.660 0.000 -3.598) 5.132 2.225 ( 3.660 0.000 3.598) 5.132 2.311 ( -4.166 0.000 -2.617) 4.919 2.311 ( -4.166 0.000 2.617) 4.919 2.477 ( 0.563 0.000 -2.261) 2.330 2.477 ( 0.563 0.000 2.261) 2.330 2.529 ( 0.809 0.000 -0.635) 1.028 2.529 ( 0.809 0.000 0.635) 1.028 2.637 ( 0.778 0.000 -5.455) 5.510 2.637 ( 0.778 0.000 5.455) 5.510 2.719 ( 1.582 0.000 -1.178) 1.972 2.719 ( 1.582 0.000 1.178) 1.972 2.794 ( 0.400 0.000 -2.066) 2.105 2.794 ( 0.400 0.000 2.066) 2.105 2.861 ( -2.931 0.000 -0.216) 2.939 2.861 ( -2.931 0.000 0.216) 2.939 2.913 ( 1.086 0.000 -1.297) 1.692 2.913 ( 1.086 0.000 1.297) 1.692 2.971 ( 1.720 0.000 -3.897) 4.259 2.971 ( 1.720 0.000 3.897) 4.259 3.198 ( 0.485 0.000 -1.650) 1.720 3.198 ( 0.485 0.000 1.650) 1.720 3.252 ( 2.312 0.000 -0.798) 2.445 3.252 ( 2.312 0.000 0.798) 2.445 3.311 ( 2.189 0.000 -4.138) 4.681 3.311 ( 2.189 0.000 4.138) 4.681 3.442 ( 1.878 0.000 -1.868) 2.649 3.442 ( 1.878 0.000 1.868) 2.649 3.478 ( 6.331 0.000 -1.184) 6.441 3.478 ( 6.331 0.000 1.184) 6.441 3.565 ( -4.419 0.000 -2.842) 5.254 3.565 ( -4.419 0.000 2.842) 5.254 3.712 ( -2.169 0.000 -1.914) 2.892 3.712 ( -2.169 0.000 1.914) 2.892 3.771 ( 2.516 0.000 -0.671) 2.604 3.771 ( 2.516 0.000 0.671) 2.604 3.908 ( 1.557 0.000 -3.809) 4.114 3.908 ( 1.557 0.000 3.809) 4.114 3.918 ( -0.167 0.000 -5.426) 5.429 3.918 ( -0.167 0.000 5.426) 5.429 4.011 ( 7.900 0.000 -1.956) 8.138 4.011 ( 7.900 0.000 1.956) 8.138 4.148 ( -0.605 0.000 -1.756) 1.857 4.148 ( -0.605 0.000 1.756) 1.857 4.249 ( -3.377 0.000 -4.408) 5.553 4.249 ( -3.377 0.000 4.408) 5.553 4.360 ( -2.643 0.000 -2.048) 3.343 4.360 ( -2.643 0.000 2.048) 3.343 4.396 ( 1.535 0.000 -5.204) 5.426 4.396 ( 1.535 0.000 5.204) 5.426 4.583 ( 4.125 0.000 -2.982) 5.090 4.583 ( 4.125 0.000 2.982) 5.090 4.634 ( -1.014 0.000 -1.464) 1.781 4.634 ( -1.014 0.000 1.464) 1.781 4.721 ( 4.861 0.000 -1.500) 5.087 4.721 ( 4.861 0.000 1.500) 5.087 5.125 ( 2.997 0.000 -0.558) 3.049 5.125 ( 2.997 0.000 0.558) 3.049 5.450 ( -10.940 0.000 -2.500) 11.222 5.450 ( -10.940 0.000 2.500) 11.222 5.790 ( -8.361 0.000 -0.417) 8.371 5.790 ( -8.361 0.000 0.417) 8.371 6.166 ( -0.158 0.000 -0.263) 0.306 6.166 ( -0.158 0.000 0.263) 0.306 6.403 ( -0.314 0.000 -0.323) 0.450 6.403 ( -0.314 0.000 0.323) 0.450 6.738 ( 5.321 0.000 -7.246) 8.990 6.738 ( 5.321 0.000 7.246) 8.990 6.872 ( 5.211 0.000 -2.262) 5.681 6.872 ( 5.211 0.000 2.262) 5.681 7.821 ( -0.067 0.000 -0.081) 0.105 7.821 ( -0.067 0.000 0.081) 0.105 7.964 ( -0.048 0.000 -1.024) 1.026 7.964 ( -0.048 0.000 1.024) 1.026 9.328 ( 0.716 0.000 -2.855) 2.944 9.328 ( 0.716 0.000 2.855) 2.944 9.655 ( -0.626 0.000 -0.419) 0.753 9.655 ( -0.626 0.000 0.419) 0.753 9.866 ( -0.423 0.000 -4.534) 4.554 9.866 ( -0.423 0.000 4.534) 4.554 9.957 ( -10.700 0.000 -3.042) 11.124 9.957 ( -10.700 0.000 3.042) 11.124 10.637 ( 5.434 0.000 -0.666) 5.474 10.637 ( 5.434 0.000 0.666) 5.474 11.086 ( 7.091 0.000 -10.324) 12.525 11.086 ( 7.091 0.000 10.324) 12.525 14.941 ( 0.465 0.000 -0.391) 0.608 14.941 ( 0.465 0.000 0.391) 0.608 15.596 ( 4.922 0.000 -0.580) 4.956 15.596 ( 4.922 0.000 0.580) 4.956 15.761 ( -3.728 0.000 -5.945) 7.018 15.761 ( -3.728 0.000 5.945) 7.018 16.064 ( 11.285 0.000 -10.015) 15.088 16.064 ( 11.285 0.000 10.015) 15.088 17.963 ( -1.601 0.000 -2.204) 2.725 17.963 ( -1.601 0.000 2.204) 2.725 18.174 ( -1.397 0.000 -0.555) 1.503 18.174 ( -1.397 0.000 0.555) 1.503 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.637 0.000 -7.602) 7.628 0.613 ( 0.637 0.000 7.602) 7.628 0.892 ( 9.218 0.000 -7.306) 11.762 0.892 ( 9.218 0.000 7.306) 11.762 1.205 ( -3.541 0.000 -4.484) 5.713 1.205 ( -3.541 0.000 4.484) 5.713 1.385 ( 3.346 0.000 -5.252) 6.227 1.385 ( 3.346 0.000 5.252) 6.227 1.425 ( 1.104 0.000 -3.773) 3.931 1.425 ( 1.104 0.000 3.773) 3.931 1.547 ( -8.507 0.000 -0.730) 8.538 1.547 ( -8.507 0.000 0.730) 8.538 1.624 ( 1.886 0.000 -1.617) 2.484 1.624 ( 1.886 0.000 1.617) 2.484 1.739 ( 1.465 0.000 -4.276) 4.520 1.739 ( 1.465 0.000 4.276) 4.520 1.757 ( 6.261 0.000 -2.232) 6.647 1.757 ( 6.261 0.000 2.232) 6.647 1.887 ( -2.641 0.000 -3.290) 4.219 1.887 ( -2.641 0.000 3.290) 4.219 1.911 ( -1.017 0.000 -2.206) 2.429 1.911 ( -1.017 0.000 2.206) 2.429 2.191 ( -6.260 0.000 -3.830) 7.339 2.191 ( -6.260 0.000 3.830) 7.339 2.278 ( 0.959 0.000 -1.038) 1.413 2.278 ( 0.959 0.000 1.038) 1.413 2.497 ( 2.803 0.000 -1.565) 3.210 2.497 ( 2.803 0.000 1.565) 3.210 2.559 ( 2.417 0.000 -1.168) 2.685 2.559 ( 2.417 0.000 1.168) 2.685 2.658 ( 0.092 0.000 -2.493) 2.494 2.658 ( 0.092 0.000 2.493) 2.494 2.750 ( 0.862 0.000 -1.918) 2.103 2.750 ( 0.862 0.000 1.918) 2.103 2.797 ( -2.053 0.000 -2.903) 3.556 2.797 ( -2.053 0.000 2.903) 3.556 2.834 ( 1.942 0.000 -2.927) 3.512 2.834 ( 1.942 0.000 2.927) 3.512 2.858 ( -4.057 0.000 -5.037) 6.468 2.858 ( -4.057 0.000 5.037) 6.468 3.079 ( 4.781 0.000 -3.255) 5.784 3.079 ( 4.781 0.000 3.255) 5.784 3.215 ( -3.945 0.000 -1.870) 4.366 3.215 ( -3.945 0.000 1.870) 4.366 3.235 ( 2.442 0.000 -1.230) 2.734 3.235 ( 2.442 0.000 1.230) 2.734 3.359 ( 2.560 0.000 -5.684) 6.234 3.359 ( 2.560 0.000 5.684) 6.234 3.481 ( -1.716 0.000 -4.099) 4.443 3.481 ( -1.716 0.000 4.099) 4.443 3.491 ( -1.464 0.000 -1.861) 2.368 3.491 ( -1.464 0.000 1.861) 2.368 3.571 ( 2.154 0.000 -4.268) 4.780 3.571 ( 2.154 0.000 4.268) 4.780 3.655 ( -0.656 0.000 -1.628) 1.755 3.655 ( -0.656 0.000 1.628) 1.755 3.840 ( 3.714 0.000 -2.291) 4.363 3.840 ( 3.714 0.000 2.291) 4.363 3.922 ( 0.631 0.000 -3.160) 3.222 3.922 ( 0.631 0.000 3.160) 3.222 3.926 ( -0.214 0.000 -1.210) 1.229 3.926 ( -0.214 0.000 1.210) 1.229 4.092 ( -3.240 0.000 -2.109) 3.866 4.092 ( -3.240 0.000 2.109) 3.866 4.139 ( -0.148 0.000 -1.473) 1.480 4.139 ( -0.148 0.000 1.473) 1.480 4.263 ( 4.152 0.000 -2.051) 4.631 4.263 ( 4.152 0.000 2.051) 4.631 4.374 ( 7.072 0.000 -2.869) 7.632 4.374 ( 7.072 0.000 2.869) 7.632 4.437 ( 2.362 0.000 -4.623) 5.191 4.437 ( 2.362 0.000 4.623) 5.191 4.604 ( -1.806 0.000 -1.716) 2.492 4.604 ( -1.806 0.000 1.716) 2.492 4.688 ( 5.521 0.000 -2.342) 5.997 4.688 ( 5.521 0.000 2.342) 5.997 4.804 ( 3.182 0.000 -1.033) 3.346 4.804 ( 3.182 0.000 1.033) 3.346 5.181 ( -0.870 0.000 -0.935) 1.277 5.181 ( -0.870 0.000 0.935) 1.277 5.242 ( -5.402 0.000 -2.044) 5.776 5.242 ( -5.402 0.000 2.044) 5.776 5.623 ( -8.489 0.000 -0.351) 8.497 5.623 ( -8.489 0.000 0.351) 8.497 6.164 ( -0.024 0.000 -0.108) 0.111 6.164 ( -0.024 0.000 0.109) 0.111 6.393 ( -0.648 0.000 -0.152) 0.665 6.393 ( -0.648 0.000 0.152) 0.665 6.732 ( -2.495 0.000 -3.836) 4.576 6.732 ( -2.495 0.000 3.836) 4.576 6.963 ( 1.176 0.000 -4.540) 4.690 6.963 ( 1.176 0.000 4.540) 4.690 7.831 ( 1.192 0.000 -0.158) 1.203 7.831 ( 1.192 0.000 0.158) 1.203 7.952 ( -1.194 0.000 -0.874) 1.480 7.952 ( -1.194 0.000 0.874) 1.480 9.377 ( 3.863 0.000 -3.096) 4.951 9.377 ( 3.863 0.000 3.096) 4.951 9.638 ( -0.912 0.000 -0.418) 1.004 9.638 ( -0.912 0.000 0.418) 1.004 9.772 ( -6.932 0.000 -2.061) 7.232 9.772 ( -6.932 0.000 2.061) 7.232 9.857 ( -0.349 0.000 -3.061) 3.081 9.857 ( -0.349 0.000 3.061) 3.081 10.753 ( 5.009 0.000 -1.469) 5.220 10.753 ( 5.009 0.000 1.469) 5.220 11.173 ( 1.607 0.000 -8.118) 8.276 11.173 ( 1.607 0.000 8.118) 8.276 14.953 ( 0.666 0.000 -0.382) 0.768 14.953 ( 0.666 0.000 0.382) 0.768 15.670 ( -4.617 0.000 -3.733) 5.938 15.670 ( -4.617 0.000 3.733) 5.938 15.729 ( 7.412 0.000 -0.703) 7.445 15.729 ( 7.412 0.000 0.703) 7.445 16.262 ( 6.784 0.000 -11.250) 13.137 16.262 ( 6.784 0.000 11.250) 13.137 17.952 ( 0.819 0.000 -1.607) 1.804 17.952 ( 0.819 0.000 1.607) 1.804 18.135 ( -2.395 0.000 -1.115) 2.642 18.135 ( -2.395 0.000 1.115) 2.642 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -0.778 0.000 -3.994) 4.069 0.600 ( -0.778 0.000 3.994) 4.069 1.082 ( 9.155 0.000 -4.043) 10.008 1.082 ( 9.155 0.000 4.043) 10.008 1.217 ( 3.814 0.000 -4.636) 6.004 1.217 ( 3.814 0.000 4.636) 6.004 1.276 ( -8.438 0.000 -1.523) 8.574 1.276 ( -8.438 0.000 1.523) 8.574 1.358 ( -8.434 0.000 -3.528) 9.142 1.358 ( -8.434 0.000 3.528) 9.142 1.463 ( 3.056 0.000 -0.537) 3.103 1.463 ( 3.056 0.000 0.537) 3.103 1.600 ( -5.258 0.000 -0.114) 5.259 1.600 ( -5.258 0.000 0.114) 5.259 1.793 ( 2.336 0.000 -3.578) 4.272 1.793 ( 2.336 0.000 3.578) 4.272 1.873 ( 4.147 0.000 -1.942) 4.580 1.873 ( 4.147 0.000 1.943) 4.580 1.915 ( 1.384 0.000 -2.934) 3.244 1.915 ( 1.384 0.000 2.934) 3.244 1.958 ( 4.259 0.000 -2.038) 4.722 1.958 ( 4.259 0.000 2.038) 4.722 2.052 ( -5.813 0.000 -2.756) 6.433 2.052 ( -5.813 0.000 2.756) 6.433 2.356 ( 5.932 0.000 -0.493) 5.953 2.356 ( 5.932 0.000 0.493) 5.953 2.565 ( 3.364 0.000 -1.202) 3.572 2.565 ( 3.364 0.000 1.202) 3.572 2.587 ( -1.214 0.000 -1.049) 1.605 2.587 ( -1.214 0.000 1.049) 1.605 2.629 ( -2.656 0.000 -1.515) 3.058 2.629 ( -2.656 0.000 1.515) 3.058 2.740 ( -0.402 0.000 -2.696) 2.726 2.740 ( -0.402 0.000 2.696) 2.726 2.774 ( -0.247 0.000 -1.798) 1.815 2.774 ( -0.247 0.000 1.798) 1.815 2.803 ( -1.568 0.000 -4.314) 4.590 2.803 ( -1.568 0.000 4.314) 4.590 2.865 ( 0.732 0.000 -0.964) 1.211 2.865 ( 0.732 0.000 0.964) 1.211 3.057 ( -2.634 0.000 -1.875) 3.234 3.057 ( -2.634 0.000 1.875) 3.234 3.230 ( 1.981 0.000 -1.234) 2.333 3.230 ( 1.981 0.000 1.234) 2.333 3.274 ( 1.109 0.000 -0.449) 1.196 3.274 ( 1.109 0.000 0.449) 1.196 3.394 ( -4.026 0.000 -1.448) 4.279 3.394 ( -4.026 0.000 1.448) 4.279 3.407 ( 1.685 0.000 -3.688) 4.054 3.407 ( 1.685 0.000 3.688) 4.054 3.448 ( -1.443 0.000 -1.199) 1.876 3.448 ( -1.443 0.000 1.199) 1.876 3.579 ( -0.479 0.000 -3.306) 3.341 3.579 ( -0.479 0.000 3.306) 3.341 3.735 ( 6.143 0.000 -1.063) 6.234 3.735 ( 6.143 0.000 1.063) 6.234 3.861 ( -5.461 0.000 -1.142) 5.579 3.861 ( -5.461 0.000 1.142) 5.579 3.896 ( 1.415 0.000 -1.661) 2.182 3.896 ( 1.415 0.000 1.661) 2.182 3.938 ( 0.658 0.000 -1.427) 1.572 3.938 ( 0.658 0.000 1.427) 1.572 4.053 ( -0.388 0.000 -0.724) 0.821 4.053 ( -0.388 0.000 0.724) 0.821 4.142 ( 0.260 0.000 -0.610) 0.663 4.142 ( 0.260 0.000 0.610) 0.663 4.295 ( 0.508 0.000 -0.936) 1.065 4.295 ( 0.508 0.000 0.936) 1.065 4.485 ( 1.976 0.000 -2.869) 3.483 4.485 ( 1.976 0.000 2.869) 3.483 4.565 ( -1.743 0.000 -1.758) 2.475 4.565 ( -1.743 0.000 1.758) 2.475 4.567 ( 7.551 0.000 -2.187) 7.861 4.567 ( 7.551 0.000 2.187) 7.861 4.770 ( 1.258 0.000 -2.984) 3.238 4.770 ( 1.258 0.000 2.984) 3.238 4.869 ( 4.005 0.000 -1.402) 4.243 4.869 ( 4.005 0.000 1.402) 4.243 5.035 ( -7.144 0.000 -2.037) 7.429 5.035 ( -7.144 0.000 2.037) 7.429 5.301 ( 5.628 0.000 -1.201) 5.755 5.301 ( 5.628 0.000 1.201) 5.755 5.446 ( -8.396 0.000 -0.508) 8.412 5.446 ( -8.396 0.000 0.508) 8.412 6.165 ( 0.059 0.000 -0.023) 0.063 6.165 ( 0.059 0.000 0.023) 0.063 6.381 ( -0.382 0.000 -0.029) 0.383 6.381 ( -0.382 0.000 0.029) 0.383 6.687 ( -1.403 0.000 -1.643) 2.161 6.687 ( -1.403 0.000 1.643) 2.161 6.950 ( -1.102 0.000 -1.705) 2.030 6.950 ( -1.102 0.000 1.705) 2.030 7.868 ( 2.267 0.000 -0.315) 2.289 7.868 ( 2.267 0.000 0.315) 2.289 7.916 ( -2.222 0.000 -0.584) 2.297 7.916 ( -2.222 0.000 0.584) 2.297 9.456 ( 2.885 0.000 -1.798) 3.399 9.456 ( 2.885 0.000 1.798) 3.399 9.623 ( -0.442 0.000 -0.156) 0.469 9.623 ( -0.442 0.000 0.156) 0.469 9.672 ( -2.852 0.000 -0.759) 2.952 9.672 ( -2.852 0.000 0.759) 2.952 9.853 ( -0.105 0.000 -1.059) 1.064 9.853 ( -0.105 0.000 1.059) 1.064 10.823 ( 1.719 0.000 -0.808) 1.900 10.823 ( 1.719 0.000 0.808) 1.900 11.180 ( -0.176 0.000 -2.878) 2.883 11.180 ( -0.176 0.000 2.878) 2.883 14.964 ( 0.344 0.000 -0.172) 0.384 14.964 ( 0.344 0.000 0.172) 0.384 15.597 ( -2.063 0.000 -1.224) 2.399 15.597 ( -2.063 0.000 1.224) 2.399 15.856 ( 3.893 0.000 -0.458) 3.919 15.856 ( 3.893 0.000 0.458) 3.919 16.338 ( 1.297 0.000 -4.496) 4.680 16.338 ( 1.297 0.000 4.496) 4.680 17.990 ( 2.290 0.000 -1.361) 2.664 17.990 ( 2.290 0.000 1.361) 2.664 18.081 ( -2.510 0.000 -1.349) 2.850 18.081 ( -2.510 0.000 1.349) 2.850 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 1.432 -10.742) 10.837 0.544 ( 0.000 1.432 10.742) 10.837 0.753 ( 0.000 11.302 -9.471) 14.746 0.753 ( 0.000 11.302 9.471) 14.746 0.952 ( 0.000 5.980 -3.167) 6.767 0.952 ( 0.000 5.980 3.167) 6.767 1.209 ( 0.000 -9.968 -4.483) 10.930 1.209 ( 0.000 -9.968 4.483) 10.930 1.460 ( 0.000 -4.593 -2.554) 5.255 1.460 ( 0.000 -4.593 2.554) 5.255 1.581 ( 0.000 0.439 -3.832) 3.858 1.581 ( 0.000 0.439 3.832) 3.858 1.692 ( 0.000 3.123 -0.787) 3.220 1.692 ( 0.000 3.123 0.787) 3.220 1.753 ( 0.000 2.441 -2.834) 3.740 1.753 ( 0.000 2.441 2.834) 3.740 1.898 ( 0.000 -1.382 -2.024) 2.450 1.898 ( 0.000 -1.382 2.024) 2.450 2.052 ( 0.000 3.939 -0.467) 3.966 2.052 ( 0.000 3.939 0.467) 3.966 2.158 ( 0.000 4.926 -0.703) 4.976 2.158 ( 0.000 4.926 0.703) 4.976 2.178 ( 0.000 5.841 -3.310) 6.714 2.178 ( 0.000 5.841 3.310) 6.714 2.382 ( 0.000 -1.323 -1.770) 2.210 2.382 ( 0.000 -1.323 1.770) 2.210 2.403 ( 0.000 -2.890 -2.688) 3.947 2.403 ( 0.000 -2.890 2.688) 3.947 2.476 ( 0.000 -3.833 -2.529) 4.592 2.476 ( 0.000 -3.833 2.529) 4.592 2.642 ( 0.000 -1.642 -2.385) 2.895 2.642 ( 0.000 -1.642 2.385) 2.895 2.684 ( 0.000 2.185 -4.301) 4.824 2.684 ( 0.000 2.185 4.301) 4.824 2.804 ( 0.000 -1.647 -0.265) 1.668 2.804 ( 0.000 -1.647 0.265) 1.668 2.884 ( 0.000 0.054 -0.813) 0.815 2.884 ( 0.000 0.054 0.813) 0.815 2.918 ( 0.000 2.157 -0.142) 2.162 2.918 ( 0.000 2.157 0.142) 2.162 2.962 ( 0.000 -0.893 -3.537) 3.648 2.962 ( 0.000 -0.893 3.537) 3.648 3.120 ( 0.000 -2.557 -2.282) 3.427 3.120 ( 0.000 -2.557 2.282) 3.427 3.165 ( 0.000 -7.228 -0.417) 7.240 3.165 ( 0.000 -7.228 0.417) 7.240 3.273 ( 0.000 1.678 -1.188) 2.056 3.273 ( 0.000 1.678 1.188) 2.056 3.322 ( 0.000 -4.164 -2.020) 4.629 3.322 ( 0.000 -4.164 2.020) 4.629 3.492 ( 0.000 0.780 -0.334) 0.849 3.492 ( 0.000 0.780 0.334) 0.849 3.586 ( 0.000 1.193 -2.304) 2.594 3.586 ( 0.000 1.193 2.304) 2.594 3.735 ( 0.000 0.576 -0.446) 0.728 3.735 ( 0.000 0.576 0.446) 0.728 3.763 ( 0.000 1.159 -0.798) 1.407 3.763 ( 0.000 1.159 0.798) 1.407 3.845 ( 0.000 0.276 -2.509) 2.524 3.845 ( 0.000 0.276 2.509) 2.524 3.970 ( 0.000 -0.460 -1.649) 1.712 3.970 ( 0.000 -0.460 1.649) 1.712 4.014 ( 0.000 5.408 -3.718) 6.562 4.014 ( 0.000 5.408 3.718) 6.562 4.191 ( 0.000 0.250 -1.448) 1.469 4.191 ( 0.000 0.250 1.448) 1.469 4.282 ( 0.000 0.097 -0.459) 0.469 4.282 ( 0.000 0.097 0.459) 0.469 4.331 ( 0.000 1.757 -3.175) 3.629 4.331 ( 0.000 1.757 3.175) 3.629 4.465 ( 0.000 1.305 -1.300) 1.842 4.465 ( 0.000 1.305 1.300) 1.842 4.517 ( 0.000 -1.764 -5.272) 5.559 4.517 ( 0.000 -1.764 5.272) 5.559 4.606 ( 0.000 -2.355 -1.105) 2.601 4.606 ( 0.000 -2.355 1.105) 2.601 4.681 ( 0.000 1.557 -0.981) 1.840 4.681 ( 0.000 1.557 0.981) 1.840 5.089 ( 0.000 -0.091 -0.559) 0.566 5.089 ( 0.000 -0.091 0.559) 0.566 5.504 ( 0.000 -5.714 -1.332) 5.867 5.504 ( 0.000 -5.714 1.332) 5.867 5.882 ( 0.000 -2.459 -1.157) 2.718 5.882 ( 0.000 -2.459 1.157) 2.718 6.200 ( 0.000 2.685 -0.441) 2.721 6.200 ( 0.000 2.685 0.441) 2.721 6.359 ( 0.000 -3.751 -0.548) 3.791 6.359 ( 0.000 -3.751 0.548) 3.791 6.605 ( 0.000 3.073 -0.405) 3.100 6.605 ( 0.000 3.073 0.405) 3.100 6.802 ( 0.000 -2.995 -0.732) 3.084 6.802 ( 0.000 -2.995 0.732) 3.084 7.876 ( 0.000 4.667 -0.781) 4.732 7.876 ( 0.000 4.667 0.781) 4.732 8.059 ( 0.000 3.016 -5.544) 6.311 8.059 ( 0.000 3.016 5.544) 6.311 9.384 ( 0.000 6.433 -3.583) 7.364 9.384 ( 0.000 6.433 3.583) 7.364 9.723 ( 0.000 3.401 -0.648) 3.462 9.723 ( 0.000 3.401 0.648) 3.462 9.844 ( 0.000 -2.413 -4.970) 5.525 9.844 ( 0.000 -2.413 4.970) 5.525 10.139 ( 0.000 2.427 -0.745) 2.539 10.139 ( 0.000 2.427 0.745) 2.539 10.600 ( 0.000 2.537 -0.070) 2.538 10.600 ( 0.000 2.537 0.070) 2.538 10.860 ( 0.000 -8.546 -2.429) 8.884 10.860 ( 0.000 -8.546 2.429) 8.884 15.188 ( 0.000 18.884 -9.307) 21.053 15.188 ( 0.000 18.884 9.307) 21.053 15.573 ( 0.000 2.347 -0.352) 2.373 15.573 ( 0.000 2.347 0.352) 2.373 15.742 ( 0.000 -5.131 -5.964) 7.867 15.742 ( 0.000 -5.131 5.964) 7.867 15.893 ( 0.000 -2.696 -4.100) 4.907 15.893 ( 0.000 -2.696 4.100) 4.907 17.964 ( 0.000 -1.763 -2.216) 2.832 17.964 ( 0.000 -1.763 2.216) 2.832 18.172 ( 0.000 -1.093 -0.964) 1.457 18.172 ( 0.000 -1.093 0.964) 1.457 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 10.194 2.314 -6.005) 12.055 0.712 ( 10.194 2.314 6.005) 12.055 0.811 ( 4.557 15.092 -6.918) 17.216 0.811 ( 4.557 15.092 6.918) 17.216 1.017 ( 8.602 -3.982 -4.367) 10.437 1.017 ( 8.602 -3.982 4.367) 10.437 1.243 ( 1.427 -5.479 -5.252) 7.723 1.243 ( 1.427 -5.479 5.252) 7.723 1.441 ( -1.902 -2.382 -1.759) 3.519 1.441 ( -1.902 -2.382 1.759) 3.519 1.561 ( -0.506 -1.435 -2.709) 3.107 1.561 ( -0.506 -1.435 2.709) 3.107 1.689 ( -1.353 2.089 -0.928) 2.656 1.689 ( -1.353 2.089 0.928) 2.656 1.719 ( -2.474 2.815 -1.752) 4.137 1.719 ( -2.474 2.815 1.752) 4.137 1.874 ( -3.066 -2.120 -1.728) 4.109 1.874 ( -3.066 -2.120 1.728) 4.109 1.945 ( -8.026 4.079 -1.127) 9.073 1.945 ( -8.026 4.079 1.127) 9.073 2.013 ( -3.825 2.855 -1.347) 4.959 2.013 ( -3.825 2.855 1.347) 4.959 2.281 ( -0.419 3.279 -0.667) 3.372 2.281 ( -0.419 3.279 0.667) 3.372 2.346 ( 0.863 3.400 -0.243) 3.516 2.346 ( 0.863 3.400 0.243) 3.516 2.443 ( 2.404 -2.809 -2.088) 4.246 2.443 ( 2.404 -2.809 2.088) 4.246 2.534 ( 1.133 -0.235 -2.693) 2.931 2.534 ( 1.133 -0.235 2.693) 2.931 2.615 ( 0.365 -5.579 -2.275) 6.036 2.615 ( 0.365 -5.579 2.275) 6.036 2.676 ( -0.548 2.119 -4.195) 4.732 2.676 ( -0.548 2.119 4.195) 4.732 2.807 ( 0.392 -0.572 -2.269) 2.372 2.807 ( 0.392 -0.572 2.269) 2.372 2.876 ( -0.921 -0.823 -1.559) 1.989 2.876 ( -0.921 -0.823 1.559) 1.989 2.905 ( -0.949 0.364 -0.918) 1.370 2.905 ( -0.949 0.364 0.918) 1.370 2.971 ( 1.850 1.209 -2.556) 3.379 2.971 ( 1.850 1.209 2.556) 3.379 3.133 ( 0.422 -4.136 -0.649) 4.208 3.133 ( 0.422 -4.136 0.649) 4.208 3.197 ( 2.957 -6.010 -2.053) 7.005 3.197 ( 2.957 -6.010 2.053) 7.005 3.303 ( 1.728 0.621 -0.973) 2.078 3.303 ( 1.728 0.621 0.973) 2.078 3.386 ( 4.580 -2.472 -2.166) 5.637 3.386 ( 4.580 -2.472 2.166) 5.637 3.509 ( 0.170 -1.477 -1.453) 2.079 3.509 ( 0.170 -1.477 1.453) 2.079 3.592 ( 1.943 4.177 -0.893) 4.692 3.592 ( 1.943 4.177 0.893) 4.692 3.713 ( -2.245 0.325 -1.262) 2.596 3.713 ( -2.245 0.325 1.262) 2.596 3.792 ( 2.549 1.641 -1.411) 3.344 3.792 ( 2.549 1.641 1.411) 3.344 3.920 ( 0.514 1.877 -3.866) 4.329 3.920 ( 0.514 1.877 3.866) 4.329 3.953 ( 1.815 0.362 -1.921) 2.667 3.953 ( 1.815 0.362 1.921) 2.667 4.053 ( 5.439 3.630 -0.343) 6.548 4.053 ( 5.439 3.630 0.343) 6.548 4.148 ( -2.846 -0.155 -1.755) 3.347 4.148 ( -2.846 -0.155 1.755) 3.347 4.218 ( -2.355 -2.052 -2.187) 3.813 4.218 ( -2.355 -2.052 2.187) 3.813 4.342 ( -4.008 -2.760 -1.007) 4.970 4.342 ( -4.008 -2.760 1.007) 4.970 4.410 ( 1.568 2.574 -4.978) 5.819 4.410 ( 1.568 2.574 4.978) 5.819 4.581 ( 0.768 -1.405 -0.375) 1.645 4.581 ( 0.768 -1.405 0.375) 1.645 4.636 ( 4.214 1.215 -2.372) 4.986 4.636 ( 4.214 1.215 2.372) 4.986 4.733 ( 3.912 0.714 -0.634) 4.026 4.733 ( 3.912 0.714 0.634) 4.026 5.124 ( 3.052 -0.060 -0.422) 3.081 5.124 ( 3.052 -0.060 0.422) 3.081 5.399 ( -8.879 -3.711 -2.333) 9.902 5.399 ( -8.879 -3.711 2.333) 9.902 5.777 ( -7.436 -0.758 -0.310) 7.481 5.777 ( -7.436 -0.758 0.310) 7.481 6.194 ( -0.321 2.523 -0.267) 2.558 6.194 ( -0.321 2.523 0.267) 2.558 6.358 ( -0.309 -3.923 -0.522) 3.969 6.358 ( -0.309 -3.923 0.522) 3.969 6.727 ( 4.950 0.371 -3.866) 6.292 6.727 ( 4.950 0.371 3.866) 6.292 6.835 ( 4.764 -2.852 -0.977) 5.638 6.835 ( 4.764 -2.852 0.977) 5.638 7.872 ( -0.213 4.339 -0.746) 4.408 7.872 ( -0.213 4.339 0.746) 4.408 8.030 ( -2.469 2.172 -4.015) 5.190 8.030 ( -2.469 2.172 4.015) 5.190 9.393 ( 1.101 6.418 -3.718) 7.498 9.393 ( 1.101 6.418 3.718) 7.498 9.694 ( -2.363 2.250 -0.930) 3.393 9.694 ( -2.363 2.250 0.930) 3.393 9.834 ( -0.951 -2.734 -4.135) 5.047 9.834 ( -0.951 -2.734 4.135) 5.047 9.978 ( -11.012 1.634 -1.988) 11.308 9.978 ( -11.012 1.634 1.988) 11.308 10.675 ( 5.986 3.580 -1.052) 7.053 10.675 ( 5.986 3.580 1.052) 7.053 10.983 ( 7.996 -8.231 -7.332) 13.618 10.983 ( 7.996 -8.231 7.332) 13.618 15.148 ( -2.721 16.247 -5.564) 17.388 15.148 ( -2.721 16.247 5.564) 17.388 15.601 ( 1.899 -0.794 -0.659) 2.161 15.601 ( 1.899 -0.794 0.659) 2.161 15.734 ( -0.119 -1.414 -5.983) 6.149 15.734 ( -0.119 -1.414 5.983) 6.149 16.012 ( 9.356 -4.586 -8.821) 13.652 16.012 ( 9.356 -4.586 8.821) 13.652 17.950 ( -0.881 -1.027 -1.485) 2.009 17.950 ( -0.881 -1.027 1.485) 2.009 18.160 ( -1.196 -0.969 -0.662) 1.676 18.160 ( -1.196 -0.969 0.662) 1.676 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.102 16.376 -5.255) 17.199 0.856 ( 0.102 16.376 5.255) 17.199 0.899 ( 8.830 2.102 -4.387) 10.081 0.899 ( 8.830 2.102 4.387) 10.081 1.203 ( 4.446 -2.322 -5.064) 7.128 1.203 ( 4.446 -2.322 5.064) 7.128 1.270 ( 2.646 -5.327 -2.959) 6.643 1.270 ( 2.646 -5.327 2.959) 6.643 1.407 ( -1.572 -0.608 -2.038) 2.645 1.407 ( -1.572 -0.608 2.038) 2.645 1.505 ( -7.237 -2.892 -1.581) 7.952 1.505 ( -7.237 -2.892 1.581) 7.952 1.653 ( -0.653 0.246 -2.346) 2.447 1.653 ( -0.653 0.246 2.346) 2.447 1.699 ( 3.114 -0.593 -2.486) 4.029 1.699 ( 3.114 -0.593 2.486) 4.029 1.772 ( -7.747 -3.838 -1.364) 8.753 1.772 ( -7.747 -3.838 1.364) 8.753 1.834 ( -0.510 -2.910 -2.115) 3.633 1.834 ( -0.510 -2.910 2.115) 3.633 2.039 ( 5.160 10.548 -2.862) 12.086 2.039 ( 5.160 10.548 2.862) 12.086 2.244 ( -3.255 4.027 -1.903) 5.517 2.244 ( -3.255 4.027 1.903) 5.517 2.333 ( -1.060 4.053 -1.419) 4.423 2.333 ( -1.060 4.053 1.419) 4.423 2.478 ( 2.184 -2.025 -1.188) 3.206 2.478 ( 2.184 -2.025 1.188) 3.206 2.556 ( 0.917 -0.304 -2.008) 2.228 2.556 ( 0.917 -0.304 2.008) 2.228 2.658 ( 2.108 -3.310 -1.136) 4.086 2.658 ( 2.108 -3.310 1.136) 4.086 2.685 ( 1.423 -1.375 -2.110) 2.893 2.685 ( 1.423 -1.375 2.110) 2.893 2.802 ( -1.132 -0.217 -2.674) 2.912 2.802 ( -1.132 -0.217 2.674) 2.912 2.828 ( -2.240 1.317 -1.550) 3.026 2.828 ( -2.240 1.317 1.550) 3.026 2.893 ( -0.412 0.799 -1.624) 1.856 2.893 ( -0.412 0.799 1.624) 1.856 3.041 ( 2.541 -2.352 -2.920) 4.529 3.041 ( 2.541 -2.352 2.920) 4.529 3.142 ( 1.289 -3.926 -1.794) 4.505 3.142 ( 1.289 -3.926 1.794) 4.505 3.247 ( 1.640 -5.665 -1.752) 6.152 3.247 ( 1.640 -5.665 1.752) 6.152 3.324 ( 0.299 2.909 -2.242) 3.684 3.324 ( 0.299 2.909 2.242) 3.684 3.438 ( -0.362 -2.077 -3.848) 4.388 3.438 ( -0.362 -2.077 3.848) 4.388 3.498 ( -0.948 -1.008 -1.579) 2.099 3.498 ( -0.948 -1.008 1.579) 2.099 3.634 ( -0.726 3.604 -1.638) 4.025 3.634 ( -0.726 3.604 1.638) 4.025 3.668 ( 0.807 1.471 -0.950) 1.928 3.668 ( 0.807 1.471 0.950) 1.928 3.836 ( 0.515 -1.095 -2.666) 2.928 3.836 ( 0.515 -1.095 2.666) 2.928 3.899 ( 2.318 4.086 -1.437) 4.913 3.899 ( 2.318 4.086 1.437) 4.913 3.981 ( -3.198 -2.052 -4.210) 5.672 3.981 ( -3.198 -2.052 4.210) 5.672 4.091 ( -1.501 1.264 -0.752) 2.101 4.091 ( -1.501 1.264 0.752) 2.101 4.138 ( 2.590 -0.371 -2.057) 3.328 4.138 ( 2.590 -0.371 2.057) 3.328 4.257 ( 0.875 -1.377 -1.276) 2.071 4.257 ( 0.875 -1.377 1.276) 2.071 4.358 ( 9.635 -0.763 -1.481) 9.778 4.358 ( 9.635 -0.763 1.481) 9.778 4.456 ( 2.724 1.986 -4.192) 5.379 4.456 ( 2.724 1.986 4.192) 5.379 4.569 ( -1.184 -1.809 -1.388) 2.569 4.569 ( -1.184 -1.809 1.388) 2.569 4.734 ( 4.603 2.584 -2.634) 5.900 4.734 ( 4.603 2.584 2.634) 5.900 4.802 ( 2.582 -0.278 -1.035) 2.796 4.802 ( 2.582 -0.278 1.035) 2.796 5.182 ( -2.475 0.073 -1.167) 2.737 5.182 ( -2.475 0.073 1.167) 2.737 5.218 ( -3.086 -1.763 -1.666) 3.925 5.218 ( -3.086 -1.763 1.666) 3.925 5.617 ( -8.388 -0.441 -0.235) 8.403 5.617 ( -8.388 -0.441 0.235) 8.403 6.190 ( -0.093 2.354 -0.127) 2.359 6.190 ( -0.093 2.354 0.127) 2.359 6.347 ( -0.696 -3.929 -0.320) 4.003 6.347 ( -0.696 -3.929 0.320) 4.003 6.745 ( -0.829 1.342 -2.643) 3.078 6.745 ( -0.829 1.342 2.643) 3.078 6.924 ( 1.490 -2.918 -2.831) 4.329 6.924 ( 1.490 -2.918 2.831) 4.329 7.874 ( 0.568 3.444 -0.459) 3.521 7.874 ( 0.568 3.444 0.459) 3.521 7.977 ( -2.373 0.975 -1.761) 3.112 7.977 ( -2.373 0.975 1.761) 3.112 9.433 ( 2.704 5.015 -3.487) 6.680 9.433 ( 2.704 5.015 3.487) 6.680 9.643 ( -2.419 0.104 -0.928) 2.593 9.643 ( -2.419 0.104 0.928) 2.593 9.779 ( -5.551 0.198 -1.681) 5.803 9.779 ( -5.551 0.198 1.681) 5.803 9.832 ( -1.558 -1.887 -3.091) 3.942 9.832 ( -1.558 -1.887 3.091) 3.942 10.797 ( 5.180 4.039 -1.530) 6.744 10.797 ( 5.180 4.039 1.530) 6.744 11.096 ( 2.909 -6.448 -6.057) 9.312 11.096 ( 2.909 -6.448 6.057) 9.312 15.106 ( -1.258 12.849 -2.259) 13.107 15.106 ( -1.258 12.849 2.259) 13.107 15.587 ( -2.842 -6.584 -2.466) 7.583 15.587 ( -2.842 -6.584 2.466) 7.583 15.798 ( 5.815 5.155 -1.908) 8.002 15.798 ( 5.815 5.155 1.908) 8.002 16.180 ( 5.966 -7.225 -9.416) 13.284 16.180 ( 5.966 -7.225 9.416) 13.284 17.950 ( 1.177 -0.087 -1.224) 1.701 17.950 ( 1.177 -0.087 1.224) 1.701 18.124 ( -2.262 -0.792 -0.901) 2.560 18.124 ( -2.262 -0.792 0.901) 2.560 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -0.578 17.356 -2.801) 17.590 0.839 ( -0.578 17.356 2.801) 17.590 1.089 ( 9.181 1.280 -2.845) 9.697 1.089 ( 9.181 1.280 2.845) 9.697 1.237 ( -0.231 0.620 -4.009) 4.063 1.237 ( -0.231 0.620 4.009) 4.063 1.281 ( -5.563 -0.883 -0.628) 5.667 1.281 ( -5.563 -0.883 0.628) 5.667 1.333 ( -4.448 1.109 -2.527) 5.234 1.333 ( -4.448 1.109 2.527) 5.234 1.399 ( 4.160 -5.984 -0.743) 7.326 1.399 ( 4.160 -5.984 0.743) 7.326 1.566 ( -9.074 -2.772 -1.371) 9.586 1.566 ( -9.074 -2.772 1.371) 9.586 1.699 ( 1.161 -5.738 -0.540) 5.879 1.699 ( 1.161 -5.738 0.540) 5.879 1.815 ( 4.797 -2.487 -1.955) 5.746 1.815 ( 4.797 -2.487 1.955) 5.746 1.866 ( 2.117 -3.545 -1.863) 4.530 1.866 ( 2.117 -3.545 1.863) 4.530 2.121 ( 0.920 8.571 -2.813) 9.068 2.121 ( 0.920 8.571 2.813) 9.068 2.156 ( -3.075 7.517 -3.132) 8.705 2.156 ( -3.075 7.517 3.132) 8.705 2.381 ( 4.745 1.913 -0.902) 5.195 2.381 ( 4.745 1.913 0.902) 5.195 2.520 ( -1.263 -3.461 -1.616) 4.023 2.520 ( -1.263 -3.461 1.616) 4.023 2.549 ( 1.356 -1.977 -0.869) 2.550 2.549 ( 1.356 -1.977 0.869) 2.550 2.645 ( -2.002 -0.372 -0.945) 2.245 2.645 ( -2.002 -0.372 0.945) 2.245 2.742 ( 2.449 0.203 -1.848) 3.075 2.742 ( 2.449 0.203 1.848) 3.075 2.780 ( -0.973 1.176 -2.569) 2.988 2.780 ( -0.973 1.176 2.569) 2.988 2.814 ( 0.641 0.878 -2.581) 2.800 2.814 ( 0.641 0.878 2.581) 2.800 2.883 ( -0.724 0.819 -0.131) 1.101 2.883 ( -0.724 0.819 0.131) 1.101 3.029 ( -1.197 -1.437 -1.860) 2.638 3.029 ( -1.197 -1.437 1.860) 2.638 3.188 ( 0.594 -3.938 -0.851) 4.072 3.188 ( 0.594 -3.938 0.851) 4.072 3.273 ( 1.763 -3.104 -1.075) 3.728 3.273 ( 1.763 -3.104 1.075) 3.728 3.328 ( 0.227 -0.585 -2.380) 2.461 3.328 ( 0.227 -0.585 2.380) 2.461 3.393 ( -3.012 -0.399 -3.127) 4.360 3.393 ( -3.012 -0.399 3.127) 4.360 3.460 ( -1.091 -0.491 -0.531) 1.309 3.460 ( -1.091 -0.491 0.531) 1.309 3.614 ( -0.504 2.390 -1.632) 2.937 3.614 ( -0.504 2.390 1.632) 2.937 3.727 ( 3.310 -1.336 -0.984) 3.702 3.727 ( 3.310 -1.336 0.984) 3.702 3.832 ( -1.809 -0.691 -0.910) 2.139 3.832 ( -1.809 -0.691 0.910) 2.139 3.889 ( -1.531 -0.881 -0.504) 1.837 3.889 ( -1.531 -0.881 0.504) 1.837 3.974 ( 1.870 3.236 -0.739) 3.810 3.974 ( 1.870 3.236 0.739) 3.810 4.066 ( -0.807 0.339 -0.275) 0.918 4.066 ( -0.807 0.339 0.275) 0.918 4.191 ( 1.590 2.678 -0.687) 3.190 4.191 ( 1.590 2.678 0.687) 3.190 4.261 ( 0.208 -2.632 -0.642) 2.717 4.261 ( 0.208 -2.632 0.642) 2.717 4.488 ( 2.407 -0.008 -3.702) 4.416 4.488 ( 2.407 -0.008 3.703) 4.416 4.527 ( -1.057 -0.470 -2.743) 2.977 4.527 ( -1.057 -0.470 2.743) 2.977 4.609 ( 8.096 1.527 -0.900) 8.287 4.609 ( 8.096 1.527 0.900) 8.287 4.776 ( -1.358 0.288 -2.413) 2.783 4.776 ( -1.358 0.288 2.413) 2.783 4.870 ( 4.675 0.113 -1.031) 4.788 4.870 ( 4.675 0.113 1.031) 4.788 5.021 ( -7.397 -1.071 -1.677) 7.660 5.021 ( -7.397 -1.071 1.677) 7.660 5.297 ( 5.728 -0.279 -0.845) 5.796 5.297 ( 5.728 -0.279 0.845) 5.796 5.442 ( -8.325 -0.311 -0.357) 8.339 5.442 ( -8.325 -0.311 0.357) 8.339 6.189 ( 0.029 2.228 -0.036) 2.228 6.189 ( 0.029 2.228 0.036) 2.228 6.335 ( -0.368 -3.770 -0.107) 3.790 6.335 ( -0.368 -3.770 0.107) 3.790 6.729 ( -0.442 3.479 -1.311) 3.744 6.729 ( -0.442 3.479 1.311) 3.744 6.912 ( -1.257 -3.225 -1.370) 3.722 6.912 ( -1.257 -3.225 1.370) 3.722 7.897 ( 1.562 2.200 -0.054) 2.699 7.897 ( 1.562 2.200 0.054) 2.699 7.934 ( -1.936 1.159 -0.661) 2.351 7.934 ( -1.936 1.159 0.661) 2.351 9.485 ( 1.771 2.651 -1.737) 3.631 9.485 ( 1.771 2.651 1.737) 3.631 9.605 ( -1.149 -1.420 -0.504) 1.895 9.605 ( -1.149 -1.420 0.504) 1.895 9.698 ( -2.034 2.054 -0.728) 2.981 9.698 ( -2.034 2.054 0.728) 2.981 9.821 ( -0.104 -2.811 -1.156) 3.041 9.821 ( -0.104 -2.811 1.156) 3.041 10.869 ( 1.795 4.300 -0.796) 4.727 10.869 ( 1.795 4.300 0.796) 4.727 11.122 ( 0.311 -5.119 -2.253) 5.601 11.122 ( 0.311 -5.119 2.253) 5.601 15.092 ( -0.251 11.063 -0.645) 11.084 15.092 ( -0.251 11.063 0.645) 11.084 15.534 ( -1.624 -5.988 -1.030) 6.290 15.534 ( -1.624 -5.988 1.030) 6.290 15.905 ( 3.420 4.746 -0.507) 5.872 15.905 ( 3.420 4.746 0.507) 5.872 16.249 ( 1.303 -7.816 -3.776) 8.778 16.249 ( 1.303 -7.816 3.776) 8.778 17.993 ( 2.486 0.284 -1.096) 2.731 17.993 ( 2.486 0.284 1.096) 2.731 18.072 ( -2.624 -0.786 -1.091) 2.948 18.072 ( -2.624 -0.786 1.091) 2.948 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 0.000) 0.000 0.573 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 -0.000 -0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 -0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 -0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 -0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 -0.000 0.000) 0.000 3.017 ( 0.000 -0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 -0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 -0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 -0.000) 0.000 4.507 ( 0.000 0.000 -0.000) 0.000 4.584 ( 0.000 -0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 -0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.755 ( 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 9.501 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 10.171 ( 0.000 0.000 0.000) 0.000 10.171 ( 0.000 0.000 0.000) 0.000 10.691 ( 0.000 0.000 0.000) 0.000 10.691 ( 0.000 0.000 -0.000) 0.000 10.694 ( 0.000 -0.000 0.000) 0.000 10.694 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 -0.000) 0.000 15.592 ( 0.000 -0.000 0.000) 0.000 15.592 ( 0.000 0.000 0.000) 0.000 15.647 ( 0.000 -0.000 0.000) 0.000 15.647 ( 0.000 0.000 0.000) 0.000 15.840 ( 0.000 0.000 0.000) 0.000 15.840 ( 0.000 0.000 0.000) 0.000 17.940 ( 0.000 0.000 0.000) 0.000 17.940 ( 0.000 0.000 0.000) 0.000 18.160 ( 0.000 0.000 0.000) 0.000 18.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 102 (34/36) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 16.576 -0.000 -0.000) 16.576 0.797 ( 16.576 0.000 -0.000) 16.576 0.813 ( 2.697 -0.000 0.000) 2.697 0.813 ( 2.697 0.000 0.000) 2.697 1.085 ( 2.438 -0.000 0.000) 2.438 1.085 ( 2.438 0.000 0.000) 2.438 1.242 ( 1.896 0.000 0.000) 1.896 1.242 ( 1.896 0.000 0.000) 1.896 1.382 ( 1.831 -0.000 0.000) 1.831 1.382 ( 1.831 -0.000 0.000) 1.831 1.520 ( -2.181 0.000 0.000) 2.181 1.520 ( -2.181 0.000 0.000) 2.181 1.715 ( -1.029 0.000 0.000) 1.029 1.715 ( -1.029 0.000 0.000) 1.029 1.771 ( -4.913 -0.000 -0.000) 4.913 1.771 ( -4.913 0.000 0.000) 4.913 1.808 ( -5.167 -0.000 0.000) 5.167 1.808 ( -5.167 0.000 0.000) 5.167 1.977 ( -11.824 0.000 0.000) 11.824 1.977 ( -11.824 0.000 0.000) 11.824 2.101 ( 0.692 -0.000 0.000) 0.692 2.101 ( 0.692 0.000 0.000) 0.692 2.344 ( -1.326 0.000 -0.000) 1.326 2.344 ( -1.326 0.000 0.000) 1.326 2.369 ( 1.027 0.000 0.000) 1.027 2.369 ( 1.027 0.000 0.000) 1.027 2.402 ( 4.407 0.000 -0.000) 4.407 2.402 ( 4.407 0.000 0.000) 4.407 2.489 ( 5.971 0.000 0.000) 5.971 2.489 ( 5.971 0.000 0.000) 5.971 2.566 ( -4.273 0.000 -0.000) 4.273 2.566 ( -4.273 0.000 0.000) 4.273 2.733 ( -2.765 0.000 0.000) 2.765 2.733 ( -2.765 0.000 0.000) 2.765 2.770 ( 4.485 0.000 -0.000) 4.485 2.770 ( 4.485 -0.000 0.000) 4.485 2.855 ( -2.245 0.000 0.000) 2.245 2.855 ( -2.245 0.000 0.000) 2.245 2.914 ( -0.903 0.000 -0.000) 0.903 2.914 ( -0.903 0.000 0.000) 0.903 3.029 ( 1.380 -0.000 0.000) 1.380 3.029 ( 1.380 0.000 0.000) 1.380 3.031 ( -0.609 -0.000 0.000) 0.609 3.031 ( -0.609 0.000 -0.000) 0.609 3.139 ( 2.751 0.000 0.000) 2.751 3.139 ( 2.751 0.000 0.000) 2.751 3.304 ( 3.263 0.000 0.000) 3.263 3.304 ( 3.263 0.000 0.000) 3.263 3.367 ( 5.187 -0.000 0.000) 5.187 3.367 ( 5.187 0.000 0.000) 5.187 3.475 ( 0.072 0.000 0.000) 0.072 3.475 ( 0.072 0.000 0.000) 0.072 3.650 ( 1.928 0.000 0.000) 1.928 3.650 ( 1.928 0.000 0.000) 1.928 3.719 ( -2.584 0.000 0.000) 2.584 3.719 ( -2.584 0.000 0.000) 2.584 3.832 ( 3.874 0.000 0.000) 3.874 3.832 ( 3.874 0.000 0.000) 3.874 3.899 ( 3.901 -0.000 0.000) 3.901 3.899 ( 3.901 0.000 0.000) 3.901 3.983 ( 0.219 0.000 0.000) 0.219 3.983 ( 0.219 0.000 0.000) 0.219 4.102 ( -4.380 0.000 0.000) 4.380 4.102 ( -4.380 0.000 0.000) 4.380 4.123 ( 5.182 -0.000 -0.000) 5.182 4.123 ( 5.182 0.000 0.000) 5.182 4.241 ( -4.065 -0.000 0.000) 4.065 4.241 ( -4.065 0.000 0.000) 4.065 4.266 ( -5.745 -0.000 0.000) 5.745 4.266 ( -5.745 0.000 0.000) 5.745 4.463 ( 1.711 0.000 0.000) 1.711 4.463 ( 1.711 0.000 0.000) 1.711 4.547 ( 0.991 -0.000 -0.000) 0.991 4.547 ( 0.991 0.000 0.000) 0.991 4.657 ( 5.332 0.000 -0.000) 5.332 4.657 ( 5.332 0.000 0.000) 5.332 4.741 ( 3.430 0.000 0.000) 3.430 4.741 ( 3.430 0.000 0.000) 3.430 5.123 ( 3.109 0.000 0.000) 3.109 5.123 ( 3.109 0.000 0.000) 3.109 5.352 ( -7.165 0.000 0.000) 7.165 5.352 ( -7.165 0.000 0.000) 7.165 5.769 ( -6.992 0.000 0.000) 6.992 5.769 ( -6.992 0.000 0.000) 6.992 6.255 ( -0.253 -0.000 0.000) 0.253 6.255 ( -0.253 0.000 0.000) 0.253 6.279 ( -0.647 -0.000 0.000) 0.647 6.279 ( -0.647 0.000 0.000) 0.647 6.762 ( 0.506 -0.000 -0.000) 0.506 6.762 ( 0.506 0.000 0.000) 0.506 6.776 ( 8.261 0.000 0.000) 8.261 6.776 ( 8.261 0.000 0.000) 8.261 7.962 ( -1.116 -0.000 0.000) 1.116 7.962 ( -1.116 0.000 0.000) 1.116 8.005 ( -2.160 0.000 0.000) 2.160 8.005 ( -2.160 0.000 0.000) 2.160 9.504 ( 0.426 0.000 0.000) 0.426 9.504 ( 0.426 0.000 0.000) 0.426 9.706 ( -3.212 -0.000 0.000) 3.212 9.706 ( -3.212 0.000 0.000) 3.212 9.794 ( -1.378 0.000 0.000) 1.378 9.794 ( -1.378 0.000 0.000) 1.378 10.000 ( -11.522 0.000 0.000) 11.522 10.000 ( -11.522 0.000 0.000) 11.522 10.758 ( 5.728 0.000 0.000) 5.728 10.758 ( 5.728 0.000 0.000) 5.728 10.841 ( 9.449 0.000 0.000) 9.449 10.841 ( 9.449 0.000 0.000) 9.449 15.425 ( -3.535 0.000 -0.000) 3.535 15.425 ( -3.535 0.000 0.000) 3.535 15.512 ( -5.424 -0.000 0.000) 5.424 15.512 ( -5.424 -0.000 0.000) 5.424 15.741 ( 7.226 -0.000 0.000) 7.226 15.741 ( 7.226 0.000 0.000) 7.226 15.935 ( 6.561 0.000 0.000) 6.561 15.935 ( 6.561 0.000 0.000) 6.561 17.936 ( -0.109 0.000 0.000) 0.109 17.936 ( -0.109 0.000 0.000) 0.109 18.148 ( -1.132 0.000 0.000) 1.132 18.148 ( -1.132 0.000 0.000) 1.132 ======================= Grid point 106 (35/36) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 7.758 -0.000 0.000) 7.758 0.923 ( 7.758 0.000 0.000) 7.758 1.060 ( 6.940 -0.000 -0.000) 6.940 1.060 ( 6.940 -0.000 0.000) 6.940 1.135 ( 2.120 0.000 -0.000) 2.120 1.135 ( 2.120 0.000 0.000) 2.120 1.305 ( 4.564 0.000 0.000) 4.564 1.305 ( 4.564 0.000 0.000) 4.564 1.381 ( -2.226 -0.000 0.000) 2.226 1.381 ( -2.226 -0.000 0.000) 2.226 1.477 ( -5.760 0.000 0.000) 5.760 1.477 ( -5.760 0.000 0.000) 5.760 1.624 ( -4.270 0.000 -0.000) 4.270 1.624 ( -4.270 0.000 0.000) 4.270 1.650 ( -4.786 0.000 -0.000) 4.786 1.650 ( -4.786 0.000 0.000) 4.786 1.734 ( -0.011 0.000 0.000) 0.011 1.734 ( -0.011 0.000 0.000) 0.011 1.806 ( -5.273 0.000 0.000) 5.273 1.806 ( -5.273 0.000 0.000) 5.273 2.198 ( 6.632 -0.000 0.000) 6.632 2.198 ( 6.632 0.000 0.000) 6.632 2.300 ( -2.405 0.000 0.000) 2.405 2.300 ( -2.405 0.000 0.000) 2.405 2.382 ( 0.135 0.000 0.000) 0.135 2.382 ( 0.135 0.000 0.000) 0.135 2.472 ( 0.146 -0.000 0.000) 0.146 2.472 ( 0.146 0.000 0.000) 0.146 2.501 ( -1.164 -0.000 0.000) 1.164 2.501 ( -1.164 0.000 0.000) 1.164 2.583 ( 5.366 0.000 -0.000) 5.366 2.583 ( 5.366 0.000 0.000) 5.366 2.718 ( -0.301 -0.000 0.000) 0.301 2.718 ( -0.301 0.000 0.000) 0.301 2.814 ( -0.639 -0.000 -0.000) 0.639 2.814 ( -0.639 -0.000 0.000) 0.639 2.820 ( -0.083 0.000 -0.000) 0.083 2.820 ( -0.083 0.000 0.000) 0.083 2.897 ( -0.418 -0.000 -0.000) 0.418 2.897 ( -0.418 0.000 0.000) 0.418 3.017 ( -0.182 -0.000 -0.000) 0.182 3.017 ( -0.182 0.000 0.000) 0.182 3.083 ( 3.466 0.000 0.000) 3.466 3.083 ( 3.466 0.000 0.000) 3.466 3.181 ( 1.330 0.000 0.000) 1.330 3.181 ( 1.330 0.000 0.000) 1.330 3.356 ( 0.881 0.000 0.000) 0.881 3.356 ( 0.881 0.000 0.000) 0.881 3.444 ( 1.195 -0.000 -0.000) 1.195 3.444 ( 1.195 -0.000 0.000) 1.195 3.453 ( -2.016 0.000 -0.000) 2.016 3.453 ( -2.016 0.000 0.000) 2.016 3.667 ( -1.265 0.000 0.000) 1.265 3.667 ( -1.265 0.000 0.000) 1.265 3.696 ( 1.215 0.000 0.000) 1.215 3.696 ( 1.215 0.000 0.000) 1.215 3.860 ( -1.543 0.000 -0.000) 1.543 3.860 ( -1.543 0.000 0.000) 1.543 3.906 ( -3.330 -0.000 -0.000) 3.330 3.906 ( -3.330 0.000 0.000) 3.330 3.990 ( 2.399 0.000 0.000) 2.399 3.990 ( 2.399 0.000 0.000) 2.399 4.051 ( 0.991 -0.000 0.000) 0.991 4.051 ( 0.991 0.000 0.000) 0.991 4.193 ( 0.807 0.000 -0.000) 0.807 4.193 ( 0.807 0.000 -0.000) 0.807 4.199 ( -1.066 -0.000 0.000) 1.066 4.199 ( -1.066 -0.000 0.000) 1.066 4.350 ( 12.511 0.000 0.000) 12.511 4.350 ( 12.511 0.000 0.000) 12.511 4.498 ( 1.901 0.000 0.000) 1.901 4.498 ( 1.901 0.000 0.000) 1.901 4.543 ( -0.911 -0.000 0.000) 0.911 4.543 ( -0.911 0.000 0.000) 0.911 4.765 ( 5.222 0.000 -0.000) 5.222 4.765 ( 5.222 0.000 0.000) 5.222 4.796 ( 1.347 0.000 0.000) 1.347 4.796 ( 1.347 0.000 0.000) 1.347 5.181 ( -8.933 0.000 -0.000) 8.933 5.181 ( -8.933 0.000 0.000) 8.933 5.198 ( 4.026 -0.000 -0.000) 4.026 5.198 ( 4.026 -0.000 0.000) 4.026 5.611 ( -8.332 0.000 0.000) 8.332 5.611 ( -8.332 0.000 0.000) 8.332 6.252 ( -0.073 -0.000 0.000) 0.073 6.252 ( -0.073 0.000 0.000) 0.073 6.264 ( -0.706 -0.000 0.000) 0.706 6.264 ( -0.706 0.000 0.000) 0.706 6.770 ( 0.449 0.000 0.000) 0.449 6.770 ( 0.449 0.000 0.000) 0.449 6.882 ( 1.335 0.000 0.000) 1.335 6.882 ( 1.335 0.000 0.000) 1.335 7.940 ( -0.791 -0.000 0.000) 0.791 7.940 ( -0.791 0.000 0.000) 0.791 7.962 ( -1.652 -0.000 0.000) 1.652 7.962 ( -1.652 0.000 0.000) 1.652 9.519 ( 0.963 0.000 -0.000) 0.963 9.519 ( 0.963 0.000 0.000) 0.963 9.632 ( -3.599 -0.000 0.000) 3.599 9.632 ( -3.599 0.000 0.000) 3.599 9.768 ( -0.986 -0.000 -0.000) 0.986 9.768 ( -0.986 0.000 0.000) 0.986 9.815 ( -5.914 0.000 -0.000) 5.914 9.815 ( -5.914 0.000 0.000) 5.914 10.881 ( 5.579 0.000 0.000) 5.579 10.881 ( 5.579 0.000 0.000) 5.579 10.980 ( 3.881 -0.000 0.000) 3.881 10.980 ( 3.881 0.000 0.000) 3.881 15.365 ( -2.175 0.000 -0.000) 2.175 15.365 ( -2.175 0.000 0.000) 2.175 15.415 ( -3.891 -0.000 -0.000) 3.891 15.415 ( -3.891 -0.000 0.000) 3.891 15.898 ( 7.551 -0.000 0.000) 7.551 15.898 ( 7.551 0.000 0.000) 7.551 16.047 ( 3.914 -0.000 -0.000) 3.914 16.047 ( 3.914 0.000 0.000) 3.914 17.949 ( 1.580 0.000 0.000) 1.580 17.949 ( 1.580 0.000 0.000) 1.580 18.114 ( -2.206 0.000 0.000) 2.206 18.114 ( -2.206 0.000 0.000) 2.206 ======================= Grid point 110 (36/36) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 5.708 0.000 0.000) 5.708 1.075 ( 5.708 0.000 0.000) 5.708 1.130 ( 1.225 -0.000 -0.000) 1.225 1.130 ( 1.225 0.000 0.000) 1.225 1.206 ( 5.349 -0.000 0.000) 5.349 1.206 ( 5.349 0.000 0.000) 5.349 1.286 ( -6.938 -0.000 -0.000) 6.938 1.286 ( -6.938 0.000 0.000) 6.938 1.312 ( -2.440 -0.000 0.000) 2.440 1.312 ( -2.440 0.000 0.000) 2.440 1.371 ( -2.243 -0.000 -0.000) 2.243 1.371 ( -2.243 0.000 0.000) 2.243 1.563 ( -2.600 -0.000 -0.000) 2.600 1.563 ( -2.600 0.000 0.000) 2.600 1.575 ( -2.497 -0.000 0.000) 2.497 1.575 ( -2.497 0.000 -0.000) 2.497 1.787 ( 3.571 -0.000 0.000) 3.571 1.787 ( 3.571 0.000 0.000) 3.571 1.802 ( 2.520 -0.000 0.000) 2.520 1.802 ( 2.520 0.000 0.000) 2.520 2.252 ( -1.780 -0.000 -0.000) 1.780 2.252 ( -1.780 0.000 -0.000) 1.780 2.254 ( -1.060 -0.000 0.000) 1.060 2.254 ( -1.060 0.000 0.000) 1.060 2.406 ( 2.023 0.000 0.000) 2.023 2.406 ( 2.023 0.000 0.000) 2.023 2.442 ( -1.800 -0.000 -0.000) 1.800 2.442 ( -1.800 -0.000 0.000) 1.800 2.540 ( 4.459 -0.000 0.000) 4.459 2.540 ( 4.459 0.000 0.000) 4.459 2.625 ( -2.693 0.000 -0.000) 2.693 2.625 ( -2.693 0.000 0.000) 2.693 2.754 ( 3.828 -0.000 0.000) 3.828 2.754 ( 3.828 0.000 0.000) 3.828 2.798 ( -1.344 -0.000 -0.000) 1.344 2.798 ( -1.344 0.000 0.000) 1.344 2.828 ( 1.853 0.000 -0.000) 1.853 2.828 ( 1.853 0.000 0.000) 1.853 2.879 ( -1.904 0.000 -0.000) 1.904 2.879 ( -1.904 -0.000 0.000) 1.904 3.040 ( 2.438 0.000 0.000) 2.438 3.040 ( 2.438 0.000 0.000) 2.438 3.100 ( -2.424 -0.000 0.000) 2.424 3.100 ( -2.424 0.000 0.000) 2.424 3.236 ( 4.382 -0.000 0.000) 4.382 3.236 ( 4.382 0.000 0.000) 4.382 3.322 ( -3.622 0.000 0.000) 3.622 3.322 ( -3.622 0.000 0.000) 3.622 3.419 ( -0.540 -0.000 0.000) 0.540 3.419 ( -0.540 0.000 0.000) 0.540 3.433 ( -1.232 -0.000 -0.000) 1.232 3.433 ( -1.232 0.000 -0.000) 1.232 3.663 ( 0.076 -0.000 0.000) 0.076 3.663 ( 0.076 0.000 0.000) 0.076 3.679 ( -1.648 -0.000 0.000) 1.648 3.679 ( -1.648 0.000 -0.000) 1.648 3.852 ( 0.556 -0.000 -0.000) 0.556 3.852 ( 0.556 -0.000 0.000) 0.556 3.861 ( -0.710 0.000 -0.000) 0.710 3.861 ( -0.710 0.000 0.000) 0.710 4.033 ( 1.702 0.000 0.000) 1.702 4.033 ( 1.702 0.000 0.000) 1.702 4.061 ( -0.826 0.000 0.000) 0.826 4.061 ( -0.826 0.000 0.000) 0.826 4.213 ( 1.447 0.000 -0.000) 1.447 4.213 ( 1.447 0.000 0.000) 1.447 4.219 ( 1.011 -0.000 0.000) 1.011 4.219 ( 1.011 -0.000 0.000) 1.011 4.500 ( 1.502 0.000 -0.000) 1.502 4.500 ( 1.502 0.000 0.000) 1.502 4.521 ( -1.022 -0.000 0.000) 1.022 4.521 ( -1.022 -0.000 0.000) 1.022 4.627 ( 10.341 0.000 0.000) 10.341 4.627 ( 10.341 0.000 0.000) 10.341 4.777 ( -3.755 -0.000 0.000) 3.755 4.777 ( -3.755 0.000 0.000) 3.755 4.873 ( 5.519 -0.000 0.000) 5.519 4.873 ( 5.519 0.000 0.000) 5.519 5.006 ( -7.832 0.000 0.000) 7.832 5.006 ( -7.832 0.000 0.000) 7.832 5.293 ( 5.752 0.000 0.000) 5.752 5.293 ( 5.752 0.000 0.000) 5.752 5.438 ( -8.246 0.000 0.000) 8.246 5.438 ( -8.246 0.000 0.000) 8.246 6.251 ( 0.021 -0.000 0.000) 0.021 6.251 ( 0.021 0.000 0.000) 0.021 6.254 ( -0.297 -0.000 0.000) 0.297 6.254 ( -0.297 0.000 0.000) 0.297 6.793 ( 2.058 -0.000 0.000) 2.058 6.793 ( 2.058 0.000 0.000) 2.058 6.852 ( -3.187 -0.000 0.000) 3.187 6.852 ( -3.187 0.000 0.000) 3.187 7.933 ( 0.070 -0.000 0.000) 0.070 7.933 ( 0.070 0.000 0.000) 0.070 7.940 ( -0.620 -0.000 -0.000) 0.620 7.940 ( -0.620 0.000 0.000) 0.620 9.539 ( 1.027 -0.000 0.000) 1.027 9.539 ( 1.027 0.000 0.000) 1.027 9.571 ( -2.302 -0.000 -0.000) 2.302 9.571 ( -2.302 0.000 0.000) 2.302 9.753 ( -0.841 -0.000 0.000) 0.841 9.753 ( -0.841 0.000 0.000) 0.841 9.754 ( -0.474 -0.000 -0.000) 0.474 9.754 ( -0.474 0.000 0.000) 0.474 10.971 ( 3.187 -0.000 0.000) 3.187 10.971 ( 3.187 0.000 0.000) 3.187 11.010 ( -0.530 -0.000 -0.000) 0.530 11.010 ( -0.530 0.000 0.000) 0.530 15.340 ( -0.269 0.000 0.000) 0.269 15.340 ( -0.269 0.000 0.000) 0.269 15.356 ( -1.865 -0.000 -0.000) 1.865 15.356 ( -1.865 -0.000 0.000) 1.865 16.028 ( 4.850 -0.000 0.000) 4.850 16.028 ( 4.850 0.000 0.000) 4.850 16.084 ( -0.452 -0.000 -0.000) 0.452 16.084 ( -0.452 0.000 0.000) 0.452 17.998 ( 2.944 0.000 0.000) 2.944 17.998 ( 2.944 0.000 0.000) 2.944 18.060 ( -3.005 0.000 0.000) 3.005 18.060 ( -3.005 0.000 0.000) 3.005 =================== 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 3/13440 10.0 60.791 56.334 41.035 0.000 0.000 0.000 3/13440 20.0 22.154 21.031 10.465 0.000 0.000 0.000 3/13440 30.0 11.015 10.322 4.889 0.000 0.000 0.000 3/13440 40.0 6.813 6.344 2.944 0.000 0.000 0.000 3/13440 50.0 4.829 4.482 2.054 0.000 0.000 0.000 3/13440 60.0 3.728 3.451 1.568 0.000 0.000 0.000 3/13440 70.0 3.041 2.808 1.269 0.000 0.000 0.000 3/13440 80.0 2.576 2.373 1.068 0.000 0.000 0.000 3/13440 90.0 2.239 2.059 0.924 0.000 0.000 0.000 3/13440 100.0 1.985 1.824 0.815 0.000 0.000 0.000 3/13440 110.0 1.786 1.640 0.731 0.000 0.000 0.000 3/13440 120.0 1.625 1.493 0.664 0.000 0.000 0.000 3/13440 130.0 1.492 1.372 0.608 0.000 0.000 0.000 3/13440 140.0 1.381 1.272 0.562 0.000 0.000 0.000 3/13440 150.0 1.286 1.186 0.523 0.000 0.000 0.000 3/13440 160.0 1.204 1.113 0.489 0.000 0.000 0.000 3/13440 170.0 1.132 1.049 0.459 0.000 0.000 0.000 3/13440 180.0 1.068 0.992 0.433 0.000 0.000 0.000 3/13440 190.0 1.012 0.942 0.410 0.000 0.000 0.000 3/13440 200.0 0.961 0.897 0.390 0.000 0.000 0.000 3/13440 210.0 0.916 0.857 0.371 0.000 0.000 0.000 3/13440 220.0 0.875 0.820 0.355 0.000 0.000 0.000 3/13440 230.0 0.837 0.786 0.339 0.000 0.000 0.000 3/13440 240.0 0.802 0.755 0.325 0.000 0.000 0.000 3/13440 250.0 0.771 0.727 0.313 0.000 0.000 0.000 3/13440 260.0 0.741 0.701 0.301 0.000 0.000 0.000 3/13440 270.0 0.714 0.676 0.290 0.000 0.000 0.000 3/13440 280.0 0.689 0.653 0.280 0.000 0.000 0.000 3/13440 290.0 0.666 0.632 0.270 0.000 0.000 0.000 3/13440 300.0 0.644 0.612 0.261 0.000 0.000 0.000 3/13440 310.0 0.624 0.594 0.253 0.000 0.000 0.000 3/13440 320.0 0.604 0.576 0.245 0.000 0.000 0.000 3/13440 330.0 0.586 0.560 0.238 0.000 0.000 0.000 3/13440 340.0 0.569 0.544 0.231 0.000 0.000 0.000 3/13440 350.0 0.553 0.529 0.225 0.000 0.000 0.000 3/13440 360.0 0.538 0.515 0.219 0.000 0.000 0.000 3/13440 370.0 0.524 0.502 0.213 0.000 0.000 0.000 3/13440 380.0 0.510 0.489 0.207 0.000 0.000 0.000 3/13440 390.0 0.497 0.477 0.202 0.000 0.000 0.000 3/13440 400.0 0.485 0.466 0.197 0.000 0.000 0.000 3/13440 410.0 0.474 0.455 0.193 0.000 0.000 0.000 3/13440 420.0 0.462 0.445 0.188 0.000 0.000 0.000 3/13440 430.0 0.452 0.435 0.184 0.000 0.000 0.000 3/13440 440.0 0.442 0.425 0.180 0.000 0.000 0.000 3/13440 450.0 0.432 0.416 0.176 0.000 0.000 0.000 3/13440 460.0 0.423 0.407 0.172 0.000 0.000 0.000 3/13440 470.0 0.414 0.399 0.168 0.000 0.000 0.000 3/13440 480.0 0.405 0.391 0.165 0.000 0.000 0.000 3/13440 490.0 0.397 0.383 0.162 0.000 0.000 0.000 3/13440 500.0 0.389 0.376 0.158 0.000 0.000 0.000 3/13440 510.0 0.382 0.369 0.155 0.000 0.000 0.000 3/13440 520.0 0.374 0.362 0.152 0.000 0.000 0.000 3/13440 530.0 0.367 0.355 0.150 0.000 0.000 0.000 3/13440 540.0 0.361 0.349 0.147 0.000 0.000 0.000 3/13440 550.0 0.354 0.343 0.144 0.000 0.000 0.000 3/13440 560.0 0.348 0.337 0.142 0.000 0.000 0.000 3/13440 570.0 0.342 0.331 0.139 0.000 0.000 0.000 3/13440 580.0 0.336 0.326 0.137 0.000 0.000 0.000 3/13440 590.0 0.330 0.320 0.135 0.000 0.000 0.000 3/13440 600.0 0.325 0.315 0.132 0.000 0.000 0.000 3/13440 610.0 0.320 0.310 0.130 0.000 0.000 0.000 3/13440 620.0 0.315 0.305 0.128 0.000 0.000 0.000 3/13440 630.0 0.310 0.300 0.126 0.000 0.000 0.000 3/13440 640.0 0.305 0.296 0.124 0.000 0.000 0.000 3/13440 650.0 0.300 0.291 0.122 0.000 0.000 0.000 3/13440 660.0 0.296 0.287 0.120 0.000 0.000 0.000 3/13440 670.0 0.291 0.283 0.119 0.000 0.000 0.000 3/13440 680.0 0.287 0.279 0.117 0.000 0.000 0.000 3/13440 690.0 0.283 0.275 0.115 0.000 0.000 0.000 3/13440 700.0 0.279 0.271 0.114 0.000 0.000 0.000 3/13440 710.0 0.275 0.267 0.112 0.000 0.000 0.000 3/13440 720.0 0.271 0.264 0.111 0.000 0.000 0.000 3/13440 730.0 0.268 0.260 0.109 0.000 0.000 0.000 3/13440 740.0 0.264 0.257 0.108 0.000 0.000 0.000 3/13440 750.0 0.261 0.253 0.106 0.000 0.000 0.000 3/13440 760.0 0.257 0.250 0.105 0.000 0.000 0.000 3/13440 770.0 0.254 0.247 0.103 0.000 0.000 0.000 3/13440 780.0 0.251 0.244 0.102 0.000 0.000 0.000 3/13440 790.0 0.247 0.241 0.101 0.000 0.000 0.000 3/13440 800.0 0.244 0.238 0.100 0.000 0.000 0.000 3/13440 810.0 0.241 0.235 0.098 0.000 0.000 0.000 3/13440 820.0 0.238 0.232 0.097 0.000 0.000 0.000 3/13440 830.0 0.236 0.229 0.096 0.000 0.000 0.000 3/13440 840.0 0.233 0.226 0.095 0.000 0.000 0.000 3/13440 850.0 0.230 0.224 0.094 0.000 0.000 0.000 3/13440 860.0 0.227 0.221 0.093 0.000 0.000 0.000 3/13440 870.0 0.225 0.219 0.092 0.000 0.000 0.000 3/13440 880.0 0.222 0.216 0.091 0.000 0.000 0.000 3/13440 890.0 0.220 0.214 0.090 0.000 0.000 0.000 3/13440 900.0 0.217 0.212 0.089 0.000 0.000 0.000 3/13440 910.0 0.215 0.209 0.088 0.000 0.000 0.000 3/13440 920.0 0.213 0.207 0.087 0.000 0.000 0.000 3/13440 930.0 0.210 0.205 0.086 0.000 0.000 0.000 3/13440 940.0 0.208 0.203 0.085 0.000 0.000 0.000 3/13440 950.0 0.206 0.201 0.084 0.000 0.000 0.000 3/13440 960.0 0.204 0.198 0.083 0.000 0.000 0.000 3/13440 970.0 0.202 0.196 0.082 0.000 0.000 0.000 3/13440 980.0 0.200 0.194 0.081 0.000 0.000 0.000 3/13440 990.0 0.198 0.193 0.081 0.000 0.000 0.000 3/13440 1000.0 0.196 0.191 0.080 0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m744.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:12:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|