----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:13:34]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.845678080000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.424702740000000 Atomic positions (fractional): *1 Cs 0.57482534951298 0.75000000000000 0.36078307807908 132.905 *2 Cs 0.35471937936041 0.00788781319246 0.18450962018518 132.905 3 Cs 0.07482534951298 0.75000000000000 0.13921692192092 132.905 4 Cs 0.14528062063959 0.50788781319246 0.68450962018518 132.905 5 Cs 0.92517465048702 0.25000000000000 0.86078307807908 132.905 6 Cs 0.64528062063959 0.50788781319246 0.81549037981482 132.905 7 Cs 0.64528062063959 0.99211218680754 0.81549037981482 132.905 8 Cs 0.85471937936041 0.49211218680754 0.31549037981482 132.905 9 Cs 0.42517465048702 0.25000000000000 0.63921692192092 132.905 10 Cs 0.14528062063959 0.99211218680754 0.68450962018518 132.905 11 Cs 0.35471937936041 0.49211218680754 0.18450962018518 132.905 12 Cs 0.85471937936041 0.00788781319246 0.31549037981482 132.905 *13 P 0.88765312270063 0.75000000000000 0.72541290486198 30.974 14 P 0.61234687729937 0.25000000000000 0.22541290486198 30.974 15 P 0.11234687729937 0.25000000000000 0.27458709513802 30.974 16 P 0.38765312270063 0.75000000000000 0.77458709513802 30.974 *17 O 0.39413057428571 0.60469694658439 0.63715209419409 15.999 18 O 0.10586942571429 0.39530305341561 0.13715209419409 15.999 19 O 0.60586942571429 0.10469694658439 0.36284790580591 15.999 20 O 0.89413057428571 0.89530305341561 0.86284790580591 15.999 *21 O 0.27692898027525 0.75000000000000 0.89992725977426 15.999 *22 O 0.01425045794364 0.25000000000000 0.43350979028105 15.999 23 O 0.98574954205636 0.75000000000000 0.56649020971896 15.999 24 O 0.48574954205636 0.75000000000000 0.93350979028104 15.999 25 O 0.89413057428571 0.60469694658439 0.86284790580591 15.999 26 O 0.10586942571429 0.10469694658439 0.13715209419409 15.999 27 O 0.60586942571429 0.39530305341561 0.36284790580591 15.999 28 O 0.72307101972475 0.25000000000000 0.10007274022574 15.999 29 O 0.39413057428571 0.89530305341561 0.63715209419409 15.999 30 O 0.51425045794364 0.25000000000000 0.06649020971896 15.999 31 O 0.22307101972475 0.25000000000000 0.39992725977426 15.999 32 O 0.77692898027525 0.75000000000000 0.60007274022574 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.845678080000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.424702740000000 Atomic positions (fractional): *1 Cs 0.57482534951298 0.75000000000000 0.36078307807908 132.905 > 1 *2 Cs 0.35471937936041 0.00788781319246 0.18450962018518 132.905 > 2 3 Cs 0.07482534951298 0.75000000000000 0.13921692192092 132.905 > 3 4 Cs 0.14528062063959 0.50788781319246 0.68450962018518 132.905 > 4 5 Cs 0.92517465048702 0.25000000000000 0.86078307807908 132.905 > 5 6 Cs 0.64528062063959 0.50788781319246 0.81549037981482 132.905 > 6 7 Cs 0.64528062063959 0.99211218680754 0.81549037981482 132.905 > 7 8 Cs 0.85471937936041 0.49211218680754 0.31549037981482 132.905 > 8 9 Cs 0.42517465048702 0.25000000000000 0.63921692192092 132.905 > 9 10 Cs 0.14528062063959 0.99211218680754 0.68450962018518 132.905 > 10 11 Cs 0.35471937936041 0.49211218680754 0.18450962018518 132.905 > 11 12 Cs 0.85471937936041 0.00788781319246 0.31549037981482 132.905 > 12 *13 P 0.88765312270063 0.75000000000000 0.72541290486198 30.974 > 13 14 P 0.61234687729937 0.25000000000000 0.22541290486198 30.974 > 14 15 P 0.11234687729937 0.25000000000000 0.27458709513802 30.974 > 15 16 P 0.38765312270063 0.75000000000000 0.77458709513802 30.974 > 16 *17 O 0.39413057428571 0.60469694658439 0.63715209419409 15.999 > 17 18 O 0.10586942571429 0.39530305341561 0.13715209419409 15.999 > 18 19 O 0.60586942571429 0.10469694658439 0.36284790580591 15.999 > 19 20 O 0.89413057428571 0.89530305341561 0.86284790580591 15.999 > 20 *21 O 0.27692898027525 0.75000000000000 0.89992725977426 15.999 > 21 *22 O 0.01425045794364 0.25000000000000 0.43350979028105 15.999 > 22 23 O 0.98574954205636 0.75000000000000 0.56649020971896 15.999 > 23 24 O 0.48574954205636 0.75000000000000 0.93350979028104 15.999 > 24 25 O 0.89413057428571 0.60469694658439 0.86284790580591 15.999 > 25 26 O 0.10586942571429 0.10469694658439 0.13715209419409 15.999 > 26 27 O 0.60586942571429 0.39530305341561 0.36284790580591 15.999 > 27 28 O 0.72307101972475 0.25000000000000 0.10007274022574 15.999 > 28 29 O 0.39413057428571 0.89530305341561 0.63715209419409 15.999 > 29 30 O 0.51425045794364 0.25000000000000 0.06649020971896 15.999 > 30 31 O 0.22307101972475 0.25000000000000 0.39992725977426 15.999 > 31 32 O 0.77692898027525 0.75000000000000 0.60007274022574 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.691356160000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.849405480000000 Atomic positions (fractional): *1 Cs 0.57482534951298 0.37500000000000 0.18039153903954 132.905 > 1 2 Cs 0.57482534951298 0.87500000000000 0.18039153903954 132.905 > 1 3 Cs 0.57482534951298 0.37500000000000 0.68039153903954 132.905 > 1 4 Cs 0.57482534951298 0.87500000000000 0.68039153903954 132.905 > 1 *5 Cs 0.35471937936041 0.00394390659623 0.09225481009259 132.905 > 2 6 Cs 0.35471937936041 0.50394390659623 0.09225481009259 132.905 > 2 7 Cs 0.35471937936041 0.00394390659623 0.59225481009259 132.905 > 2 8 Cs 0.35471937936041 0.50394390659623 0.59225481009259 132.905 > 2 9 Cs 0.07482534951298 0.37500000000000 0.06960846096046 132.905 > 3 10 Cs 0.07482534951298 0.87500000000000 0.06960846096046 132.905 > 3 11 Cs 0.07482534951298 0.37500000000000 0.56960846096046 132.905 > 3 12 Cs 0.07482534951298 0.87500000000000 0.56960846096046 132.905 > 3 13 Cs 0.14528062063959 0.25394390659623 0.34225481009259 132.905 > 4 14 Cs 0.14528062063959 0.75394390659623 0.34225481009259 132.905 > 4 15 Cs 0.14528062063959 0.25394390659623 0.84225481009259 132.905 > 4 16 Cs 0.14528062063959 0.75394390659623 0.84225481009259 132.905 > 4 17 Cs 0.92517465048702 0.12500000000000 0.43039153903954 132.905 > 5 18 Cs 0.92517465048702 0.62500000000000 0.43039153903954 132.905 > 5 19 Cs 0.92517465048702 0.12500000000000 0.93039153903954 132.905 > 5 20 Cs 0.92517465048702 0.62500000000000 0.93039153903954 132.905 > 5 21 Cs 0.64528062063959 0.25394390659623 0.40774518990741 132.905 > 6 22 Cs 0.64528062063959 0.75394390659623 0.40774518990741 132.905 > 6 23 Cs 0.64528062063959 0.25394390659623 0.90774518990741 132.905 > 6 24 Cs 0.64528062063959 0.75394390659623 0.90774518990741 132.905 > 6 25 Cs 0.64528062063959 0.49605609340377 0.40774518990741 132.905 > 7 26 Cs 0.64528062063959 0.99605609340377 0.40774518990741 132.905 > 7 27 Cs 0.64528062063959 0.49605609340377 0.90774518990741 132.905 > 7 28 Cs 0.64528062063959 0.99605609340377 0.90774518990741 132.905 > 7 29 Cs 0.85471937936041 0.24605609340377 0.15774518990741 132.905 > 8 30 Cs 0.85471937936041 0.74605609340377 0.15774518990741 132.905 > 8 31 Cs 0.85471937936041 0.24605609340377 0.65774518990741 132.905 > 8 32 Cs 0.85471937936041 0.74605609340377 0.65774518990741 132.905 > 8 33 Cs 0.42517465048702 0.12500000000000 0.31960846096046 132.905 > 9 34 Cs 0.42517465048702 0.62500000000000 0.31960846096046 132.905 > 9 35 Cs 0.42517465048702 0.12500000000000 0.81960846096046 132.905 > 9 36 Cs 0.42517465048702 0.62500000000000 0.81960846096046 132.905 > 9 37 Cs 0.14528062063959 0.49605609340377 0.34225481009259 132.905 > 10 38 Cs 0.14528062063959 0.99605609340377 0.34225481009259 132.905 > 10 39 Cs 0.14528062063959 0.49605609340377 0.84225481009259 132.905 > 10 40 Cs 0.14528062063959 0.99605609340377 0.84225481009259 132.905 > 10 41 Cs 0.35471937936041 0.24605609340377 0.09225481009259 132.905 > 11 42 Cs 0.35471937936041 0.74605609340377 0.09225481009259 132.905 > 11 43 Cs 0.35471937936041 0.24605609340377 0.59225481009259 132.905 > 11 44 Cs 0.35471937936041 0.74605609340377 0.59225481009259 132.905 > 11 45 Cs 0.85471937936041 0.00394390659623 0.15774518990741 132.905 > 12 46 Cs 0.85471937936041 0.50394390659623 0.15774518990741 132.905 > 12 47 Cs 0.85471937936041 0.00394390659623 0.65774518990741 132.905 > 12 48 Cs 0.85471937936041 0.50394390659623 0.65774518990741 132.905 > 12 *49 P 0.88765312270063 0.37500000000000 0.36270645243099 30.974 > 13 50 P 0.88765312270063 0.87500000000000 0.36270645243099 30.974 > 13 51 P 0.88765312270063 0.37500000000000 0.86270645243099 30.974 > 13 52 P 0.88765312270063 0.87500000000000 0.86270645243099 30.974 > 13 53 P 0.61234687729937 0.12500000000000 0.11270645243099 30.974 > 14 54 P 0.61234687729937 0.62500000000000 0.11270645243099 30.974 > 14 55 P 0.61234687729937 0.12500000000000 0.61270645243099 30.974 > 14 56 P 0.61234687729937 0.62500000000000 0.61270645243099 30.974 > 14 57 P 0.11234687729937 0.12500000000000 0.13729354756901 30.974 > 15 58 P 0.11234687729937 0.62500000000000 0.13729354756901 30.974 > 15 59 P 0.11234687729937 0.12500000000000 0.63729354756901 30.974 > 15 60 P 0.11234687729937 0.62500000000000 0.63729354756901 30.974 > 15 61 P 0.38765312270063 0.37500000000000 0.38729354756901 30.974 > 16 62 P 0.38765312270063 0.87500000000000 0.38729354756901 30.974 > 16 63 P 0.38765312270063 0.37500000000000 0.88729354756901 30.974 > 16 64 P 0.38765312270063 0.87500000000000 0.88729354756901 30.974 > 16 *65 O 0.39413057428571 0.30234847329220 0.31857604709705 15.999 > 17 66 O 0.39413057428571 0.80234847329220 0.31857604709705 15.999 > 17 67 O 0.39413057428571 0.30234847329220 0.81857604709705 15.999 > 17 68 O 0.39413057428571 0.80234847329220 0.81857604709705 15.999 > 17 69 O 0.10586942571429 0.19765152670780 0.06857604709704 15.999 > 18 70 O 0.10586942571429 0.69765152670780 0.06857604709704 15.999 > 18 71 O 0.10586942571429 0.19765152670780 0.56857604709705 15.999 > 18 72 O 0.10586942571429 0.69765152670780 0.56857604709705 15.999 > 18 73 O 0.60586942571429 0.05234847329220 0.18142395290295 15.999 > 19 74 O 0.60586942571429 0.55234847329220 0.18142395290295 15.999 > 19 75 O 0.60586942571429 0.05234847329220 0.68142395290295 15.999 > 19 76 O 0.60586942571429 0.55234847329220 0.68142395290295 15.999 > 19 77 O 0.89413057428571 0.44765152670780 0.43142395290295 15.999 > 20 78 O 0.89413057428571 0.94765152670780 0.43142395290295 15.999 > 20 79 O 0.89413057428571 0.44765152670780 0.93142395290295 15.999 > 20 80 O 0.89413057428571 0.94765152670780 0.93142395290295 15.999 > 20 *81 O 0.27692898027525 0.37500000000000 0.44996362988713 15.999 > 21 82 O 0.27692898027525 0.87500000000000 0.44996362988713 15.999 > 21 83 O 0.27692898027525 0.37500000000000 0.94996362988713 15.999 > 21 84 O 0.27692898027525 0.87500000000000 0.94996362988713 15.999 > 21 *85 O 0.01425045794364 0.12500000000000 0.21675489514052 15.999 > 22 86 O 0.01425045794364 0.62500000000000 0.21675489514052 15.999 > 22 87 O 0.01425045794364 0.12500000000000 0.71675489514052 15.999 > 22 88 O 0.01425045794364 0.62500000000000 0.71675489514052 15.999 > 22 89 O 0.98574954205636 0.37500000000000 0.28324510485948 15.999 > 23 90 O 0.98574954205636 0.87500000000000 0.28324510485948 15.999 > 23 91 O 0.98574954205636 0.37500000000000 0.78324510485948 15.999 > 23 92 O 0.98574954205636 0.87500000000000 0.78324510485948 15.999 > 23 93 O 0.48574954205636 0.37500000000000 0.46675489514052 15.999 > 24 94 O 0.48574954205636 0.87500000000000 0.46675489514052 15.999 > 24 95 O 0.48574954205636 0.37500000000000 0.96675489514052 15.999 > 24 96 O 0.48574954205636 0.87500000000000 0.96675489514052 15.999 > 24 97 O 0.89413057428571 0.30234847329220 0.43142395290295 15.999 > 25 98 O 0.89413057428571 0.80234847329220 0.43142395290295 15.999 > 25 99 O 0.89413057428571 0.30234847329220 0.93142395290295 15.999 > 25 100 O 0.89413057428571 0.80234847329220 0.93142395290295 15.999 > 25 101 O 0.10586942571429 0.05234847329220 0.06857604709704 15.999 > 26 102 O 0.10586942571429 0.55234847329220 0.06857604709704 15.999 > 26 103 O 0.10586942571429 0.05234847329220 0.56857604709705 15.999 > 26 104 O 0.10586942571429 0.55234847329220 0.56857604709705 15.999 > 26 105 O 0.60586942571429 0.19765152670780 0.18142395290295 15.999 > 27 106 O 0.60586942571429 0.69765152670780 0.18142395290295 15.999 > 27 107 O 0.60586942571429 0.19765152670780 0.68142395290295 15.999 > 27 108 O 0.60586942571429 0.69765152670780 0.68142395290295 15.999 > 27 109 O 0.72307101972475 0.12500000000000 0.05003637011287 15.999 > 28 110 O 0.72307101972475 0.62500000000000 0.05003637011287 15.999 > 28 111 O 0.72307101972475 0.12500000000000 0.55003637011287 15.999 > 28 112 O 0.72307101972475 0.62500000000000 0.55003637011287 15.999 > 28 113 O 0.39413057428571 0.44765152670780 0.31857604709705 15.999 > 29 114 O 0.39413057428571 0.94765152670780 0.31857604709705 15.999 > 29 115 O 0.39413057428571 0.44765152670780 0.81857604709705 15.999 > 29 116 O 0.39413057428571 0.94765152670780 0.81857604709705 15.999 > 29 117 O 0.51425045794364 0.12500000000000 0.03324510485948 15.999 > 30 118 O 0.51425045794364 0.62500000000000 0.03324510485948 15.999 > 30 119 O 0.51425045794364 0.12500000000000 0.53324510485948 15.999 > 30 120 O 0.51425045794364 0.62500000000000 0.53324510485948 15.999 > 30 121 O 0.22307101972475 0.12500000000000 0.19996362988713 15.999 > 31 122 O 0.22307101972475 0.62500000000000 0.19996362988713 15.999 > 31 123 O 0.22307101972475 0.12500000000000 0.69996362988713 15.999 > 31 124 O 0.22307101972475 0.62500000000000 0.69996362988713 15.999 > 31 125 O 0.77692898027525 0.37500000000000 0.30003637011287 15.999 > 32 126 O 0.77692898027525 0.87500000000000 0.30003637011287 15.999 > 32 127 O 0.77692898027525 0.37500000000000 0.80003637011287 15.999 > 32 128 O 0.77692898027525 0.87500000000000 0.80003637011287 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9440802 0.0000000 0.0000000 0.0000000 2.9182082 0.0000000 0.0000000 0.0000000 2.9038216 -------------------------- Born effective charges -------------------------- 1 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 2 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 3 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 4 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 5 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 6 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 7 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 8 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 9 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 10 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 11 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 12 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 13 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 14 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 15 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 16 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 17 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 18 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 19 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 20 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 21 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 22 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 23 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 24 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 25 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 26 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 27 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 28 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 29 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 30 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 31 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 32 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 18), data: (576, 30) @ (30, 18) |-- (76, 70), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.633 Solver_block: 200 / 480 - Time: 0.581 Solver_block: 300 / 480 - Time: 0.577 Solver_block: 400 / 480 - Time: 0.579 Solver_block: 480 / 480 - Time: 0.504 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.959 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 18), data: (576, 30) @ (30, 18) |-- (76, 70), data: True |-- (250, 238), data: True |-- (250, 238), 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 15:13:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:13:56]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.845678080000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.424702740000000 Atomic positions (fractional): 1 Cs 0.57482534951298 0.75000000000000 0.36078307807908 132.905 2 Cs 0.35471937936041 0.00788781319246 0.18450962018518 132.905 3 Cs 0.07482534951298 0.75000000000000 0.13921692192092 132.905 4 Cs 0.14528062063959 0.50788781319246 0.68450962018518 132.905 5 Cs 0.92517465048702 0.25000000000000 0.86078307807908 132.905 6 Cs 0.64528062063959 0.50788781319246 0.81549037981482 132.905 7 Cs 0.64528062063959 0.99211218680754 0.81549037981482 132.905 8 Cs 0.85471937936041 0.49211218680754 0.31549037981482 132.905 9 Cs 0.42517465048702 0.25000000000000 0.63921692192092 132.905 10 Cs 0.14528062063959 0.99211218680754 0.68450962018518 132.905 11 Cs 0.35471937936041 0.49211218680754 0.18450962018518 132.905 12 Cs 0.85471937936041 0.00788781319246 0.31549037981482 132.905 13 P 0.88765312270063 0.75000000000000 0.72541290486198 30.974 14 P 0.61234687729937 0.25000000000000 0.22541290486198 30.974 15 P 0.11234687729937 0.25000000000000 0.27458709513802 30.974 16 P 0.38765312270063 0.75000000000000 0.77458709513802 30.974 17 O 0.39413057428571 0.60469694658439 0.63715209419409 15.999 18 O 0.10586942571429 0.39530305341561 0.13715209419409 15.999 19 O 0.60586942571429 0.10469694658439 0.36284790580591 15.999 20 O 0.89413057428571 0.89530305341561 0.86284790580591 15.999 21 O 0.27692898027525 0.75000000000000 0.89992725977426 15.999 22 O 0.01425045794364 0.25000000000000 0.43350979028105 15.999 23 O 0.98574954205636 0.75000000000000 0.56649020971896 15.999 24 O 0.48574954205636 0.75000000000000 0.93350979028104 15.999 25 O 0.89413057428571 0.60469694658439 0.86284790580591 15.999 26 O 0.10586942571429 0.10469694658439 0.13715209419409 15.999 27 O 0.60586942571429 0.39530305341561 0.36284790580591 15.999 28 O 0.72307101972475 0.25000000000000 0.10007274022574 15.999 29 O 0.39413057428571 0.89530305341561 0.63715209419409 15.999 30 O 0.51425045794364 0.25000000000000 0.06649020971896 15.999 31 O 0.22307101972475 0.25000000000000 0.39992725977426 15.999 32 O 0.77692898027525 0.75000000000000 0.60007274022574 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.691356160000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.849405480000000 Atomic positions (fractional): 1 Cs 0.57482534951298 0.37500000000000 0.18039153903954 132.905 > 1 2 Cs 0.57482534951298 0.87500000000000 0.18039153903954 132.905 > 1 3 Cs 0.57482534951298 0.37500000000000 0.68039153903954 132.905 > 1 4 Cs 0.57482534951298 0.87500000000000 0.68039153903954 132.905 > 1 5 Cs 0.35471937936041 0.00394390659623 0.09225481009259 132.905 > 5 6 Cs 0.35471937936041 0.50394390659623 0.09225481009259 132.905 > 5 7 Cs 0.35471937936041 0.00394390659623 0.59225481009259 132.905 > 5 8 Cs 0.35471937936041 0.50394390659623 0.59225481009259 132.905 > 5 9 Cs 0.07482534951298 0.37500000000000 0.06960846096046 132.905 > 9 10 Cs 0.07482534951298 0.87500000000000 0.06960846096046 132.905 > 9 11 Cs 0.07482534951298 0.37500000000000 0.56960846096046 132.905 > 9 12 Cs 0.07482534951298 0.87500000000000 0.56960846096046 132.905 > 9 13 Cs 0.14528062063959 0.25394390659623 0.34225481009259 132.905 > 13 14 Cs 0.14528062063959 0.75394390659623 0.34225481009259 132.905 > 13 15 Cs 0.14528062063959 0.25394390659623 0.84225481009259 132.905 > 13 16 Cs 0.14528062063959 0.75394390659623 0.84225481009259 132.905 > 13 17 Cs 0.92517465048702 0.12500000000000 0.43039153903954 132.905 > 17 18 Cs 0.92517465048702 0.62500000000000 0.43039153903954 132.905 > 17 19 Cs 0.92517465048702 0.12500000000000 0.93039153903954 132.905 > 17 20 Cs 0.92517465048702 0.62500000000000 0.93039153903954 132.905 > 17 21 Cs 0.64528062063959 0.25394390659623 0.40774518990741 132.905 > 21 22 Cs 0.64528062063959 0.75394390659623 0.40774518990741 132.905 > 21 23 Cs 0.64528062063959 0.25394390659623 0.90774518990741 132.905 > 21 24 Cs 0.64528062063959 0.75394390659623 0.90774518990741 132.905 > 21 25 Cs 0.64528062063959 0.49605609340377 0.40774518990741 132.905 > 25 26 Cs 0.64528062063959 0.99605609340377 0.40774518990741 132.905 > 25 27 Cs 0.64528062063959 0.49605609340377 0.90774518990741 132.905 > 25 28 Cs 0.64528062063959 0.99605609340377 0.90774518990741 132.905 > 25 29 Cs 0.85471937936041 0.24605609340377 0.15774518990741 132.905 > 29 30 Cs 0.85471937936041 0.74605609340377 0.15774518990741 132.905 > 29 31 Cs 0.85471937936041 0.24605609340377 0.65774518990741 132.905 > 29 32 Cs 0.85471937936041 0.74605609340377 0.65774518990741 132.905 > 29 33 Cs 0.42517465048702 0.12500000000000 0.31960846096046 132.905 > 33 34 Cs 0.42517465048702 0.62500000000000 0.31960846096046 132.905 > 33 35 Cs 0.42517465048702 0.12500000000000 0.81960846096046 132.905 > 33 36 Cs 0.42517465048702 0.62500000000000 0.81960846096046 132.905 > 33 37 Cs 0.14528062063959 0.49605609340377 0.34225481009259 132.905 > 37 38 Cs 0.14528062063959 0.99605609340377 0.34225481009259 132.905 > 37 39 Cs 0.14528062063959 0.49605609340377 0.84225481009259 132.905 > 37 40 Cs 0.14528062063959 0.99605609340377 0.84225481009259 132.905 > 37 41 Cs 0.35471937936041 0.24605609340377 0.09225481009259 132.905 > 41 42 Cs 0.35471937936041 0.74605609340377 0.09225481009259 132.905 > 41 43 Cs 0.35471937936041 0.24605609340377 0.59225481009259 132.905 > 41 44 Cs 0.35471937936041 0.74605609340377 0.59225481009259 132.905 > 41 45 Cs 0.85471937936041 0.00394390659623 0.15774518990741 132.905 > 45 46 Cs 0.85471937936041 0.50394390659623 0.15774518990741 132.905 > 45 47 Cs 0.85471937936041 0.00394390659623 0.65774518990741 132.905 > 45 48 Cs 0.85471937936041 0.50394390659623 0.65774518990741 132.905 > 45 49 P 0.88765312270063 0.37500000000000 0.36270645243099 30.974 > 49 50 P 0.88765312270063 0.87500000000000 0.36270645243099 30.974 > 49 51 P 0.88765312270063 0.37500000000000 0.86270645243099 30.974 > 49 52 P 0.88765312270063 0.87500000000000 0.86270645243099 30.974 > 49 53 P 0.61234687729937 0.12500000000000 0.11270645243099 30.974 > 53 54 P 0.61234687729937 0.62500000000000 0.11270645243099 30.974 > 53 55 P 0.61234687729937 0.12500000000000 0.61270645243099 30.974 > 53 56 P 0.61234687729937 0.62500000000000 0.61270645243099 30.974 > 53 57 P 0.11234687729937 0.12500000000000 0.13729354756901 30.974 > 57 58 P 0.11234687729937 0.62500000000000 0.13729354756901 30.974 > 57 59 P 0.11234687729937 0.12500000000000 0.63729354756901 30.974 > 57 60 P 0.11234687729937 0.62500000000000 0.63729354756901 30.974 > 57 61 P 0.38765312270063 0.37500000000000 0.38729354756901 30.974 > 61 62 P 0.38765312270063 0.87500000000000 0.38729354756901 30.974 > 61 63 P 0.38765312270063 0.37500000000000 0.88729354756901 30.974 > 61 64 P 0.38765312270063 0.87500000000000 0.88729354756901 30.974 > 61 65 O 0.39413057428571 0.30234847329220 0.31857604709705 15.999 > 65 66 O 0.39413057428571 0.80234847329220 0.31857604709705 15.999 > 65 67 O 0.39413057428571 0.30234847329220 0.81857604709705 15.999 > 65 68 O 0.39413057428571 0.80234847329220 0.81857604709705 15.999 > 65 69 O 0.10586942571429 0.19765152670780 0.06857604709704 15.999 > 69 70 O 0.10586942571429 0.69765152670780 0.06857604709704 15.999 > 69 71 O 0.10586942571429 0.19765152670780 0.56857604709705 15.999 > 69 72 O 0.10586942571429 0.69765152670780 0.56857604709705 15.999 > 69 73 O 0.60586942571429 0.05234847329220 0.18142395290295 15.999 > 73 74 O 0.60586942571429 0.55234847329220 0.18142395290295 15.999 > 73 75 O 0.60586942571429 0.05234847329220 0.68142395290295 15.999 > 73 76 O 0.60586942571429 0.55234847329220 0.68142395290295 15.999 > 73 77 O 0.89413057428571 0.44765152670780 0.43142395290295 15.999 > 77 78 O 0.89413057428571 0.94765152670780 0.43142395290295 15.999 > 77 79 O 0.89413057428571 0.44765152670780 0.93142395290295 15.999 > 77 80 O 0.89413057428571 0.94765152670780 0.93142395290295 15.999 > 77 81 O 0.27692898027525 0.37500000000000 0.44996362988713 15.999 > 81 82 O 0.27692898027525 0.87500000000000 0.44996362988713 15.999 > 81 83 O 0.27692898027525 0.37500000000000 0.94996362988713 15.999 > 81 84 O 0.27692898027525 0.87500000000000 0.94996362988713 15.999 > 81 85 O 0.01425045794364 0.12500000000000 0.21675489514052 15.999 > 85 86 O 0.01425045794364 0.62500000000000 0.21675489514052 15.999 > 85 87 O 0.01425045794364 0.12500000000000 0.71675489514052 15.999 > 85 88 O 0.01425045794364 0.62500000000000 0.71675489514052 15.999 > 85 89 O 0.98574954205636 0.37500000000000 0.28324510485948 15.999 > 89 90 O 0.98574954205636 0.87500000000000 0.28324510485948 15.999 > 89 91 O 0.98574954205636 0.37500000000000 0.78324510485948 15.999 > 89 92 O 0.98574954205636 0.87500000000000 0.78324510485948 15.999 > 89 93 O 0.48574954205636 0.37500000000000 0.46675489514052 15.999 > 93 94 O 0.48574954205636 0.87500000000000 0.46675489514052 15.999 > 93 95 O 0.48574954205636 0.37500000000000 0.96675489514052 15.999 > 93 96 O 0.48574954205636 0.87500000000000 0.96675489514052 15.999 > 93 97 O 0.89413057428571 0.30234847329220 0.43142395290295 15.999 > 97 98 O 0.89413057428571 0.80234847329220 0.43142395290295 15.999 > 97 99 O 0.89413057428571 0.30234847329220 0.93142395290295 15.999 > 97 100 O 0.89413057428571 0.80234847329220 0.93142395290295 15.999 > 97 101 O 0.10586942571429 0.05234847329220 0.06857604709704 15.999 > 101 102 O 0.10586942571429 0.55234847329220 0.06857604709704 15.999 > 101 103 O 0.10586942571429 0.05234847329220 0.56857604709705 15.999 > 101 104 O 0.10586942571429 0.55234847329220 0.56857604709705 15.999 > 101 105 O 0.60586942571429 0.19765152670780 0.18142395290295 15.999 > 105 106 O 0.60586942571429 0.69765152670780 0.18142395290295 15.999 > 105 107 O 0.60586942571429 0.19765152670780 0.68142395290295 15.999 > 105 108 O 0.60586942571429 0.69765152670780 0.68142395290295 15.999 > 105 109 O 0.72307101972475 0.12500000000000 0.05003637011287 15.999 > 109 110 O 0.72307101972475 0.62500000000000 0.05003637011287 15.999 > 109 111 O 0.72307101972475 0.12500000000000 0.55003637011287 15.999 > 109 112 O 0.72307101972475 0.62500000000000 0.55003637011287 15.999 > 109 113 O 0.39413057428571 0.44765152670780 0.31857604709705 15.999 > 113 114 O 0.39413057428571 0.94765152670780 0.31857604709705 15.999 > 113 115 O 0.39413057428571 0.44765152670780 0.81857604709705 15.999 > 113 116 O 0.39413057428571 0.94765152670780 0.81857604709705 15.999 > 113 117 O 0.51425045794364 0.12500000000000 0.03324510485948 15.999 > 117 118 O 0.51425045794364 0.62500000000000 0.03324510485948 15.999 > 117 119 O 0.51425045794364 0.12500000000000 0.53324510485948 15.999 > 117 120 O 0.51425045794364 0.62500000000000 0.53324510485948 15.999 > 117 121 O 0.22307101972475 0.12500000000000 0.19996362988713 15.999 > 121 122 O 0.22307101972475 0.62500000000000 0.19996362988713 15.999 > 121 123 O 0.22307101972475 0.12500000000000 0.69996362988713 15.999 > 121 124 O 0.22307101972475 0.62500000000000 0.69996362988713 15.999 > 121 125 O 0.77692898027525 0.37500000000000 0.30003637011287 15.999 > 125 126 O 0.77692898027525 0.87500000000000 0.30003637011287 15.999 > 125 127 O 0.77692898027525 0.37500000000000 0.80003637011287 15.999 > 125 128 O 0.77692898027525 0.87500000000000 0.80003637011287 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9440802 0.0000000 0.0000000 0.0000000 2.9182082 0.0000000 0.0000000 0.0000000 2.9038216 -------------------------- Born effective charges -------------------------- 1 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 2 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 3 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 4 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 5 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 6 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 7 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 8 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 9 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 10 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 11 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 12 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 13 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 14 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 15 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 16 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 17 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 18 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 19 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 20 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 21 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 22 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 23 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 24 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 25 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 26 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 27 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 28 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 29 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 30 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 31 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 32 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 81, 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[ 85, 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: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) 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 15:14:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:14:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.845678080000003 0.000000000000000 c 0.000000000000000 0.000000000000000 6.424702740000000 Atomic positions (fractional): 1 Cs 0.57482534951298 0.75000000000000 0.36078307807908 132.905 2 Cs 0.35471937936041 0.00788781319246 0.18450962018518 132.905 3 Cs 0.07482534951298 0.75000000000000 0.13921692192092 132.905 4 Cs 0.14528062063959 0.50788781319246 0.68450962018518 132.905 5 Cs 0.92517465048702 0.25000000000000 0.86078307807908 132.905 6 Cs 0.64528062063959 0.50788781319246 0.81549037981482 132.905 7 Cs 0.64528062063959 0.99211218680754 0.81549037981482 132.905 8 Cs 0.85471937936041 0.49211218680754 0.31549037981482 132.905 9 Cs 0.42517465048702 0.25000000000000 0.63921692192092 132.905 10 Cs 0.14528062063959 0.99211218680754 0.68450962018518 132.905 11 Cs 0.35471937936041 0.49211218680754 0.18450962018518 132.905 12 Cs 0.85471937936041 0.00788781319246 0.31549037981482 132.905 13 P 0.88765312270063 0.75000000000000 0.72541290486198 30.974 14 P 0.61234687729937 0.25000000000000 0.22541290486198 30.974 15 P 0.11234687729937 0.25000000000000 0.27458709513802 30.974 16 P 0.38765312270063 0.75000000000000 0.77458709513802 30.974 17 O 0.39413057428571 0.60469694658439 0.63715209419409 15.999 18 O 0.10586942571429 0.39530305341561 0.13715209419409 15.999 19 O 0.60586942571429 0.10469694658439 0.36284790580591 15.999 20 O 0.89413057428571 0.89530305341561 0.86284790580591 15.999 21 O 0.27692898027525 0.75000000000000 0.89992725977426 15.999 22 O 0.01425045794364 0.25000000000000 0.43350979028105 15.999 23 O 0.98574954205636 0.75000000000000 0.56649020971896 15.999 24 O 0.48574954205636 0.75000000000000 0.93350979028104 15.999 25 O 0.89413057428571 0.60469694658439 0.86284790580591 15.999 26 O 0.10586942571429 0.10469694658439 0.13715209419409 15.999 27 O 0.60586942571429 0.39530305341561 0.36284790580591 15.999 28 O 0.72307101972475 0.25000000000000 0.10007274022574 15.999 29 O 0.39413057428571 0.89530305341561 0.63715209419409 15.999 30 O 0.51425045794364 0.25000000000000 0.06649020971896 15.999 31 O 0.22307101972475 0.25000000000000 0.39992725977426 15.999 32 O 0.77692898027525 0.75000000000000 0.60007274022574 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.122991930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.691356160000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.849405480000000 Atomic positions (fractional): 1 Cs 0.57482534951298 0.37500000000000 0.18039153903954 132.905 > 1 2 Cs 0.57482534951298 0.87500000000000 0.18039153903954 132.905 > 1 3 Cs 0.57482534951298 0.37500000000000 0.68039153903954 132.905 > 1 4 Cs 0.57482534951298 0.87500000000000 0.68039153903954 132.905 > 1 5 Cs 0.35471937936041 0.00394390659623 0.09225481009259 132.905 > 5 6 Cs 0.35471937936041 0.50394390659623 0.09225481009259 132.905 > 5 7 Cs 0.35471937936041 0.00394390659623 0.59225481009259 132.905 > 5 8 Cs 0.35471937936041 0.50394390659623 0.59225481009259 132.905 > 5 9 Cs 0.07482534951298 0.37500000000000 0.06960846096046 132.905 > 9 10 Cs 0.07482534951298 0.87500000000000 0.06960846096046 132.905 > 9 11 Cs 0.07482534951298 0.37500000000000 0.56960846096046 132.905 > 9 12 Cs 0.07482534951298 0.87500000000000 0.56960846096046 132.905 > 9 13 Cs 0.14528062063959 0.25394390659623 0.34225481009259 132.905 > 13 14 Cs 0.14528062063959 0.75394390659623 0.34225481009259 132.905 > 13 15 Cs 0.14528062063959 0.25394390659623 0.84225481009259 132.905 > 13 16 Cs 0.14528062063959 0.75394390659623 0.84225481009259 132.905 > 13 17 Cs 0.92517465048702 0.12500000000000 0.43039153903954 132.905 > 17 18 Cs 0.92517465048702 0.62500000000000 0.43039153903954 132.905 > 17 19 Cs 0.92517465048702 0.12500000000000 0.93039153903954 132.905 > 17 20 Cs 0.92517465048702 0.62500000000000 0.93039153903954 132.905 > 17 21 Cs 0.64528062063959 0.25394390659623 0.40774518990741 132.905 > 21 22 Cs 0.64528062063959 0.75394390659623 0.40774518990741 132.905 > 21 23 Cs 0.64528062063959 0.25394390659623 0.90774518990741 132.905 > 21 24 Cs 0.64528062063959 0.75394390659623 0.90774518990741 132.905 > 21 25 Cs 0.64528062063959 0.49605609340377 0.40774518990741 132.905 > 25 26 Cs 0.64528062063959 0.99605609340377 0.40774518990741 132.905 > 25 27 Cs 0.64528062063959 0.49605609340377 0.90774518990741 132.905 > 25 28 Cs 0.64528062063959 0.99605609340377 0.90774518990741 132.905 > 25 29 Cs 0.85471937936041 0.24605609340377 0.15774518990741 132.905 > 29 30 Cs 0.85471937936041 0.74605609340377 0.15774518990741 132.905 > 29 31 Cs 0.85471937936041 0.24605609340377 0.65774518990741 132.905 > 29 32 Cs 0.85471937936041 0.74605609340377 0.65774518990741 132.905 > 29 33 Cs 0.42517465048702 0.12500000000000 0.31960846096046 132.905 > 33 34 Cs 0.42517465048702 0.62500000000000 0.31960846096046 132.905 > 33 35 Cs 0.42517465048702 0.12500000000000 0.81960846096046 132.905 > 33 36 Cs 0.42517465048702 0.62500000000000 0.81960846096046 132.905 > 33 37 Cs 0.14528062063959 0.49605609340377 0.34225481009259 132.905 > 37 38 Cs 0.14528062063959 0.99605609340377 0.34225481009259 132.905 > 37 39 Cs 0.14528062063959 0.49605609340377 0.84225481009259 132.905 > 37 40 Cs 0.14528062063959 0.99605609340377 0.84225481009259 132.905 > 37 41 Cs 0.35471937936041 0.24605609340377 0.09225481009259 132.905 > 41 42 Cs 0.35471937936041 0.74605609340377 0.09225481009259 132.905 > 41 43 Cs 0.35471937936041 0.24605609340377 0.59225481009259 132.905 > 41 44 Cs 0.35471937936041 0.74605609340377 0.59225481009259 132.905 > 41 45 Cs 0.85471937936041 0.00394390659623 0.15774518990741 132.905 > 45 46 Cs 0.85471937936041 0.50394390659623 0.15774518990741 132.905 > 45 47 Cs 0.85471937936041 0.00394390659623 0.65774518990741 132.905 > 45 48 Cs 0.85471937936041 0.50394390659623 0.65774518990741 132.905 > 45 49 P 0.88765312270063 0.37500000000000 0.36270645243099 30.974 > 49 50 P 0.88765312270063 0.87500000000000 0.36270645243099 30.974 > 49 51 P 0.88765312270063 0.37500000000000 0.86270645243099 30.974 > 49 52 P 0.88765312270063 0.87500000000000 0.86270645243099 30.974 > 49 53 P 0.61234687729937 0.12500000000000 0.11270645243099 30.974 > 53 54 P 0.61234687729937 0.62500000000000 0.11270645243099 30.974 > 53 55 P 0.61234687729937 0.12500000000000 0.61270645243099 30.974 > 53 56 P 0.61234687729937 0.62500000000000 0.61270645243099 30.974 > 53 57 P 0.11234687729937 0.12500000000000 0.13729354756901 30.974 > 57 58 P 0.11234687729937 0.62500000000000 0.13729354756901 30.974 > 57 59 P 0.11234687729937 0.12500000000000 0.63729354756901 30.974 > 57 60 P 0.11234687729937 0.62500000000000 0.63729354756901 30.974 > 57 61 P 0.38765312270063 0.37500000000000 0.38729354756901 30.974 > 61 62 P 0.38765312270063 0.87500000000000 0.38729354756901 30.974 > 61 63 P 0.38765312270063 0.37500000000000 0.88729354756901 30.974 > 61 64 P 0.38765312270063 0.87500000000000 0.88729354756901 30.974 > 61 65 O 0.39413057428571 0.30234847329220 0.31857604709705 15.999 > 65 66 O 0.39413057428571 0.80234847329220 0.31857604709705 15.999 > 65 67 O 0.39413057428571 0.30234847329220 0.81857604709705 15.999 > 65 68 O 0.39413057428571 0.80234847329220 0.81857604709705 15.999 > 65 69 O 0.10586942571429 0.19765152670780 0.06857604709704 15.999 > 69 70 O 0.10586942571429 0.69765152670780 0.06857604709704 15.999 > 69 71 O 0.10586942571429 0.19765152670780 0.56857604709705 15.999 > 69 72 O 0.10586942571429 0.69765152670780 0.56857604709705 15.999 > 69 73 O 0.60586942571429 0.05234847329220 0.18142395290295 15.999 > 73 74 O 0.60586942571429 0.55234847329220 0.18142395290295 15.999 > 73 75 O 0.60586942571429 0.05234847329220 0.68142395290295 15.999 > 73 76 O 0.60586942571429 0.55234847329220 0.68142395290295 15.999 > 73 77 O 0.89413057428571 0.44765152670780 0.43142395290295 15.999 > 77 78 O 0.89413057428571 0.94765152670780 0.43142395290295 15.999 > 77 79 O 0.89413057428571 0.44765152670780 0.93142395290295 15.999 > 77 80 O 0.89413057428571 0.94765152670780 0.93142395290295 15.999 > 77 81 O 0.27692898027525 0.37500000000000 0.44996362988713 15.999 > 81 82 O 0.27692898027525 0.87500000000000 0.44996362988713 15.999 > 81 83 O 0.27692898027525 0.37500000000000 0.94996362988713 15.999 > 81 84 O 0.27692898027525 0.87500000000000 0.94996362988713 15.999 > 81 85 O 0.01425045794364 0.12500000000000 0.21675489514052 15.999 > 85 86 O 0.01425045794364 0.62500000000000 0.21675489514052 15.999 > 85 87 O 0.01425045794364 0.12500000000000 0.71675489514052 15.999 > 85 88 O 0.01425045794364 0.62500000000000 0.71675489514052 15.999 > 85 89 O 0.98574954205636 0.37500000000000 0.28324510485948 15.999 > 89 90 O 0.98574954205636 0.87500000000000 0.28324510485948 15.999 > 89 91 O 0.98574954205636 0.37500000000000 0.78324510485948 15.999 > 89 92 O 0.98574954205636 0.87500000000000 0.78324510485948 15.999 > 89 93 O 0.48574954205636 0.37500000000000 0.46675489514052 15.999 > 93 94 O 0.48574954205636 0.87500000000000 0.46675489514052 15.999 > 93 95 O 0.48574954205636 0.37500000000000 0.96675489514052 15.999 > 93 96 O 0.48574954205636 0.87500000000000 0.96675489514052 15.999 > 93 97 O 0.89413057428571 0.30234847329220 0.43142395290295 15.999 > 97 98 O 0.89413057428571 0.80234847329220 0.43142395290295 15.999 > 97 99 O 0.89413057428571 0.30234847329220 0.93142395290295 15.999 > 97 100 O 0.89413057428571 0.80234847329220 0.93142395290295 15.999 > 97 101 O 0.10586942571429 0.05234847329220 0.06857604709704 15.999 > 101 102 O 0.10586942571429 0.55234847329220 0.06857604709704 15.999 > 101 103 O 0.10586942571429 0.05234847329220 0.56857604709705 15.999 > 101 104 O 0.10586942571429 0.55234847329220 0.56857604709705 15.999 > 101 105 O 0.60586942571429 0.19765152670780 0.18142395290295 15.999 > 105 106 O 0.60586942571429 0.69765152670780 0.18142395290295 15.999 > 105 107 O 0.60586942571429 0.19765152670780 0.68142395290295 15.999 > 105 108 O 0.60586942571429 0.69765152670780 0.68142395290295 15.999 > 105 109 O 0.72307101972475 0.12500000000000 0.05003637011287 15.999 > 109 110 O 0.72307101972475 0.62500000000000 0.05003637011287 15.999 > 109 111 O 0.72307101972475 0.12500000000000 0.55003637011287 15.999 > 109 112 O 0.72307101972475 0.62500000000000 0.55003637011287 15.999 > 109 113 O 0.39413057428571 0.44765152670780 0.31857604709705 15.999 > 113 114 O 0.39413057428571 0.94765152670780 0.31857604709705 15.999 > 113 115 O 0.39413057428571 0.44765152670780 0.81857604709705 15.999 > 113 116 O 0.39413057428571 0.94765152670780 0.81857604709705 15.999 > 113 117 O 0.51425045794364 0.12500000000000 0.03324510485948 15.999 > 117 118 O 0.51425045794364 0.62500000000000 0.03324510485948 15.999 > 117 119 O 0.51425045794364 0.12500000000000 0.53324510485948 15.999 > 117 120 O 0.51425045794364 0.62500000000000 0.53324510485948 15.999 > 117 121 O 0.22307101972475 0.12500000000000 0.19996362988713 15.999 > 121 122 O 0.22307101972475 0.62500000000000 0.19996362988713 15.999 > 121 123 O 0.22307101972475 0.12500000000000 0.69996362988713 15.999 > 121 124 O 0.22307101972475 0.62500000000000 0.69996362988713 15.999 > 121 125 O 0.77692898027525 0.37500000000000 0.30003637011287 15.999 > 125 126 O 0.77692898027525 0.87500000000000 0.30003637011287 15.999 > 125 127 O 0.77692898027525 0.37500000000000 0.80003637011287 15.999 > 125 128 O 0.77692898027525 0.87500000000000 0.80003637011287 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9440802 0.0000000 0.0000000 0.0000000 2.9182082 0.0000000 0.0000000 0.0000000 2.9038216 -------------------------- Born effective charges -------------------------- 1 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 2 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 3 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 4 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 5 Cs 1.3981696 0.0000000 -0.1657990 0.0000000 1.4015075 -0.0000000 -0.1108364 0.0000000 1.4507567 6 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 7 Cs 1.4263848 -0.0131155 -0.0473228 -0.0300333 1.3816601 0.1940056 -0.0259527 0.2130617 1.2878780 8 Cs 1.4263848 0.0131155 0.0473228 0.0300333 1.3816601 0.1940056 0.0259527 0.2130617 1.2878780 9 Cs 1.3981696 0.0000000 0.1657990 0.0000000 1.4015075 -0.0000000 0.1108364 0.0000000 1.4507567 10 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 11 Cs 1.4263848 0.0131155 -0.0473228 0.0300333 1.3816601 -0.1940056 -0.0259527 -0.2130617 1.2878780 12 Cs 1.4263848 -0.0131155 0.0473228 -0.0300333 1.3816601 -0.1940056 0.0259527 -0.2130617 1.2878780 13 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 14 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 15 P 3.0802064 0.0000000 0.1124429 0.0000000 3.1099369 -0.0000000 0.0317880 0.0000000 3.0392686 16 P 3.0802064 0.0000000 -0.1124429 0.0000000 3.1099369 -0.0000000 -0.0317880 0.0000000 3.0392686 17 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 18 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 19 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 20 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 21 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 22 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 23 O -2.0649599 0.0000000 0.5319348 0.0000000 -1.4803358 -0.0000000 0.5282593 0.0000000 -1.9442260 24 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 25 O -1.4321460 -0.0128728 -0.1238646 -0.0367230 -2.1384725 0.5700100 -0.0940517 0.5909854 -1.7329340 26 O -1.4321460 0.0128728 -0.1238646 0.0367230 -2.1384725 -0.5700100 -0.0940517 -0.5909854 -1.7329340 27 O -1.4321460 -0.0128728 0.1238646 -0.0367230 -2.1384725 -0.5700100 0.0940517 -0.5909854 -1.7329340 28 O -2.4018937 0.0000000 0.5043970 0.0000000 -1.5174839 -0.0000000 0.4748422 0.0000000 -1.6556874 29 O -1.4321460 0.0128728 0.1238646 0.0367230 -2.1384725 0.5700100 0.0940517 0.5909854 -1.7329340 30 O -2.0649599 0.0000000 -0.5319348 0.0000000 -1.4803358 -0.0000000 -0.5282593 0.0000000 -1.9442260 31 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 32 O -2.4018937 0.0000000 -0.5043970 0.0000000 -1.5174839 -0.0000000 -0.4748422 0.0000000 -1.6556874 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 8 ] 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: 0.47, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 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 0.800 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 11.106 ( 0.000 0.000 0.000) 0.000 11.219 ( 0.000 0.000 0.000) 0.000 11.250 ( 0.000 0.000 0.000) 0.000 11.354 ( 0.000 0.000 0.000) 0.000 11.372 ( 0.000 0.000 0.000) 0.000 11.606 ( 0.000 0.000 0.000) 0.000 11.630 ( 0.000 0.000 0.000) 0.000 11.674 ( 0.000 0.000 0.000) 0.000 15.551 ( 0.000 0.000 0.000) 0.000 15.552 ( 0.000 0.000 0.000) 0.000 15.594 ( 0.000 0.000 0.000) 0.000 15.623 ( 0.000 0.000 0.000) 0.000 15.629 ( 0.000 0.000 0.000) 0.000 15.665 ( 0.000 0.000 0.000) 0.000 15.681 ( 0.000 0.000 0.000) 0.000 15.708 ( 0.000 0.000 0.000) 0.000 15.754 ( 0.000 0.000 0.000) 0.000 15.813 ( 0.000 0.000 0.000) 0.000 15.954 ( 0.000 0.000 0.000) 0.000 16.006 ( 0.000 0.000 0.000) 0.000 25.964 ( 0.000 0.000 0.000) 0.000 25.966 ( 0.000 0.000 0.000) 0.000 25.969 ( 0.000 0.000 0.000) 0.000 25.972 ( 0.000 0.000 0.000) 0.000 28.051 ( 0.000 0.000 0.000) 0.000 28.118 ( 0.000 0.000 0.000) 0.000 28.427 ( 0.000 0.000 0.000) 0.000 28.475 ( 0.000 0.000 0.000) 0.000 28.608 ( 0.000 0.000 0.000) 0.000 28.643 ( 0.000 0.000 0.000) 0.000 28.743 ( 0.000 0.000 0.000) 0.000 28.912 ( 0.000 0.000 0.000) 0.000 29.017 ( 0.000 0.000 0.000) 0.000 29.031 ( 0.000 0.000 0.000) 0.000 29.270 ( 0.000 0.000 0.000) 0.000 29.522 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 18.094 0.000 0.000) 18.094 0.386 ( 18.562 0.000 0.000) 18.562 0.657 ( 30.941 0.000 0.000) 30.941 0.825 ( 2.251 0.000 0.000) 2.251 1.065 ( -13.902 0.000 0.000) 13.902 1.071 ( -5.050 0.000 0.000) 5.050 1.072 ( -8.573 0.000 0.000) 8.573 1.322 ( 1.320 0.000 0.000) 1.320 1.337 ( 3.629 0.000 0.000) 3.629 1.417 ( -3.460 0.000 0.000) 3.460 1.435 ( 4.410 0.000 0.000) 4.410 1.436 ( -3.837 0.000 0.000) 3.837 1.550 ( 2.444 0.000 0.000) 2.444 1.570 ( 0.576 0.000 0.000) 0.576 1.658 ( -3.612 0.000 0.000) 3.612 1.683 ( 7.810 0.000 0.000) 7.810 1.758 ( -5.632 0.000 0.000) 5.632 1.765 ( -6.161 0.000 0.000) 6.161 1.767 ( -8.719 0.000 0.000) 8.719 1.938 ( -6.900 0.000 0.000) 6.900 1.948 ( 2.041 0.000 0.000) 2.041 1.949 ( 0.458 0.000 0.000) 0.458 2.037 ( 4.546 0.000 0.000) 4.546 2.072 ( 2.580 0.000 0.000) 2.580 2.101 ( 1.579 0.000 0.000) 1.579 2.127 ( -0.428 0.000 0.000) 0.428 2.167 ( -1.812 0.000 0.000) 1.812 2.184 ( -5.759 0.000 0.000) 5.759 2.264 ( 0.999 0.000 0.000) 0.999 2.299 ( 1.675 0.000 0.000) 1.675 2.299 ( 2.125 0.000 0.000) 2.125 2.353 ( -2.189 0.000 0.000) 2.189 2.365 ( -0.458 0.000 0.000) 0.458 2.377 ( 0.843 0.000 0.000) 0.843 2.517 ( 1.118 0.000 0.000) 1.118 2.527 ( 0.999 0.000 0.000) 0.999 2.635 ( 2.537 0.000 0.000) 2.537 2.721 ( 1.055 0.000 0.000) 1.055 2.898 ( 1.245 0.000 0.000) 1.245 2.954 ( 6.437 0.000 0.000) 6.437 3.251 ( 0.885 0.000 0.000) 0.885 3.285 ( 1.645 0.000 0.000) 1.645 3.342 ( -2.504 0.000 0.000) 2.504 3.359 ( -1.435 0.000 0.000) 1.435 3.873 ( 3.187 0.000 0.000) 3.187 3.898 ( 0.060 0.000 0.000) 0.060 3.902 ( 4.155 0.000 0.000) 4.155 3.924 ( -1.610 0.000 0.000) 1.610 4.044 ( 2.855 0.000 0.000) 2.855 4.145 ( -5.911 0.000 0.000) 5.911 4.165 ( -3.371 0.000 0.000) 3.371 4.180 ( -8.519 0.000 0.000) 8.519 4.338 ( 4.821 0.000 0.000) 4.821 4.356 ( 3.803 0.000 0.000) 3.803 4.429 ( 2.036 0.000 0.000) 2.036 4.603 ( -8.563 0.000 0.000) 8.563 4.654 ( 0.467 0.000 0.000) 0.467 4.877 ( -6.694 0.000 0.000) 6.694 5.226 ( 16.810 0.000 0.000) 16.810 5.752 ( -7.225 0.000 0.000) 7.225 11.107 ( 0.158 0.000 0.000) 0.158 11.154 ( -2.700 0.000 0.000) 2.700 11.354 ( 6.365 0.000 0.000) 6.365 11.387 ( 3.180 0.000 0.000) 3.180 11.422 ( 4.455 0.000 0.000) 4.455 11.566 ( -3.589 0.000 0.000) 3.589 11.594 ( -3.822 0.000 0.000) 3.822 11.635 ( -3.693 0.000 0.000) 3.693 15.548 ( -0.194 0.000 0.000) 0.194 15.552 ( -0.010 0.000 0.000) 0.010 15.622 ( -0.071 0.000 0.000) 0.071 15.631 ( 0.066 0.000 0.000) 0.066 15.642 ( -1.545 0.000 0.000) 1.545 15.643 ( -1.131 0.000 0.000) 1.131 15.733 ( 2.080 0.000 0.000) 2.080 15.783 ( 4.815 0.000 0.000) 4.815 15.803 ( -0.995 0.000 0.000) 0.995 15.926 ( 0.325 0.000 0.000) 0.325 15.948 ( -0.492 0.000 0.000) 0.492 15.973 ( -3.127 0.000 0.000) 3.127 25.963 ( -0.044 0.000 0.000) 0.044 25.964 ( -0.104 0.000 0.000) 0.104 25.970 ( 0.111 0.000 0.000) 0.111 25.973 ( 0.017 0.000 0.000) 0.017 28.115 ( 5.811 0.000 0.000) 5.811 28.386 ( -4.183 0.000 0.000) 4.183 28.479 ( 0.532 0.000 0.000) 0.532 28.537 ( -2.205 0.000 0.000) 2.205 28.671 ( 4.209 0.000 0.000) 4.209 28.750 ( 0.746 0.000 0.000) 0.746 28.839 ( -3.919 0.000 0.000) 3.919 28.922 ( -7.601 0.000 0.000) 7.601 29.138 ( 8.338 0.000 0.000) 8.338 29.367 ( 6.641 0.000 0.000) 6.641 29.464 ( -5.374 0.000 0.000) 5.374 29.577 ( -2.763 0.000 0.000) 2.763 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -16.913 0.000 0.000) 16.913 0.741 ( 16.913 0.000 0.000) 16.913 0.747 ( -14.859 0.000 0.000) 14.859 0.747 ( 14.859 0.000 0.000) 14.859 0.961 ( -3.756 0.000 0.000) 3.756 0.961 ( 3.756 0.000 0.000) 3.756 1.226 ( -20.420 0.000 0.000) 20.420 1.226 ( 20.420 0.000 0.000) 20.420 1.367 ( -2.848 0.000 0.000) 2.848 1.367 ( 2.848 0.000 0.000) 2.848 1.459 ( -10.793 0.000 0.000) 10.793 1.459 ( 10.793 0.000 0.000) 10.793 1.531 ( -4.059 0.000 0.000) 4.059 1.531 ( 4.059 0.000 0.000) 4.059 1.628 ( -5.045 0.000 0.000) 5.045 1.628 ( 5.045 0.000 0.000) 5.045 1.660 ( -3.281 0.000 0.000) 3.281 1.660 ( 3.281 0.000 0.000) 3.281 1.848 ( -5.528 0.000 0.000) 5.528 1.848 ( 5.528 0.000 0.000) 5.528 1.959 ( -0.464 0.000 0.000) 0.464 1.959 ( 0.464 0.000 0.000) 0.464 2.089 ( -1.181 0.000 0.000) 1.181 2.089 ( 1.181 0.000 0.000) 1.181 2.118 ( -3.050 0.000 0.000) 3.050 2.118 ( 3.050 0.000 0.000) 3.050 2.139 ( -0.892 0.000 0.000) 0.892 2.139 ( 0.892 0.000 0.000) 0.892 2.297 ( -2.059 0.000 0.000) 2.059 2.297 ( 2.059 0.000 0.000) 2.059 2.348 ( -1.214 0.000 0.000) 1.214 2.348 ( 1.214 0.000 0.000) 1.214 2.350 ( -2.749 0.000 0.000) 2.749 2.350 ( 2.749 0.000 0.000) 2.749 2.535 ( -0.363 0.000 0.000) 0.363 2.535 ( 0.363 0.000 0.000) 0.363 2.699 ( -3.010 0.000 0.000) 3.010 2.699 ( 3.010 0.000 0.000) 3.010 2.985 ( -3.982 0.000 0.000) 3.982 2.985 ( 3.982 0.000 0.000) 3.982 3.282 ( -2.404 0.000 0.000) 2.404 3.282 ( 2.404 0.000 0.000) 2.404 3.322 ( -1.864 0.000 0.000) 1.864 3.322 ( 1.864 0.000 0.000) 1.864 3.903 ( -0.518 0.000 0.000) 0.518 3.903 ( 0.518 0.000 0.000) 0.518 3.984 ( -7.767 0.000 0.000) 7.767 3.984 ( 7.767 0.000 0.000) 7.767 4.016 ( -6.629 0.000 0.000) 6.629 4.016 ( 6.629 0.000 0.000) 6.629 4.101 ( -2.795 0.000 0.000) 2.795 4.101 ( 2.795 0.000 0.000) 2.795 4.405 ( -0.073 0.000 0.000) 0.073 4.405 ( 0.073 0.000 0.000) 0.073 4.488 ( -3.750 0.000 0.000) 3.750 4.488 ( 3.750 0.000 0.000) 3.750 4.721 ( -6.650 0.000 0.000) 6.650 4.721 ( 6.650 0.000 0.000) 6.650 5.539 ( -13.132 0.000 0.000) 13.132 5.539 ( 13.132 0.000 0.000) 13.132 11.117 ( -0.992 0.000 0.000) 0.992 11.117 ( 0.992 0.000 0.000) 0.992 11.474 ( -4.823 0.000 0.000) 4.823 11.474 ( 4.823 0.000 0.000) 4.823 11.487 ( -6.171 0.000 0.000) 6.171 11.487 ( 6.171 0.000 0.000) 6.171 11.533 ( -5.704 0.000 0.000) 5.704 11.533 ( 5.704 0.000 0.000) 5.704 15.549 ( -0.216 0.000 0.000) 0.216 15.549 ( 0.216 0.000 0.000) 0.216 15.624 ( -0.360 0.000 0.000) 0.360 15.624 ( 0.360 0.000 0.000) 0.360 15.631 ( -0.084 0.000 0.000) 0.084 15.631 ( 0.084 0.000 0.000) 0.084 15.774 ( -1.761 0.000 0.000) 1.761 15.774 ( 1.761 0.000 0.000) 1.761 15.887 ( -4.931 0.000 0.000) 4.931 15.887 ( 4.931 0.000 0.000) 4.931 15.936 ( -0.587 0.000 0.000) 0.587 15.936 ( 0.587 0.000 0.000) 0.587 25.963 ( -0.041 0.000 0.000) 0.041 25.963 ( 0.041 0.000 0.000) 0.041 25.972 ( -0.067 0.000 0.000) 0.067 25.972 ( 0.067 0.000 0.000) 0.067 28.261 ( -7.384 0.000 0.000) 7.384 28.261 ( 7.384 0.000 0.000) 7.384 28.499 ( -1.423 0.000 0.000) 1.423 28.499 ( 1.423 0.000 0.000) 1.423 28.776 ( -6.109 0.000 0.000) 6.109 28.776 ( 6.109 0.000 0.000) 6.109 28.778 ( -2.054 0.000 0.000) 2.054 28.778 ( 2.054 0.000 0.000) 2.054 29.317 ( -8.447 0.000 0.000) 8.447 29.317 ( 8.447 0.000 0.000) 8.447 29.493 ( -5.251 0.000 0.000) 5.251 29.493 ( 5.251 0.000 0.000) 5.251 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 17.656 0.000) 17.656 0.353 ( 0.000 18.398 0.000) 18.398 0.551 ( 0.000 28.089 0.000) 28.089 0.825 ( 0.000 2.586 0.000) 2.586 1.118 ( 0.000 -3.920 0.000) 3.920 1.162 ( 0.000 3.344 0.000) 3.344 1.238 ( 0.000 -1.853 0.000) 1.853 1.284 ( 0.000 -3.022 0.000) 3.022 1.310 ( 0.000 2.402 0.000) 2.402 1.342 ( 0.000 -2.829 0.000) 2.829 1.452 ( 0.000 -1.276 0.000) 1.276 1.503 ( 0.000 -1.775 0.000) 1.775 1.553 ( 0.000 2.839 0.000) 2.839 1.591 ( 0.000 5.037 0.000) 5.037 1.597 ( 0.000 3.026 0.000) 3.026 1.598 ( 0.000 -7.355 0.000) 7.355 1.796 ( 0.000 -3.122 0.000) 3.122 1.802 ( 0.000 -6.985 0.000) 6.985 1.828 ( 0.000 -5.470 0.000) 5.470 1.946 ( 0.000 5.639 0.000) 5.639 1.958 ( 0.000 3.392 0.000) 3.392 1.996 ( 0.000 -1.495 0.000) 1.495 2.039 ( 0.000 2.555 0.000) 2.555 2.093 ( 0.000 0.030 0.000) 0.030 2.138 ( 0.000 0.402 0.000) 0.402 2.164 ( 0.000 1.928 0.000) 1.928 2.180 ( 0.000 -1.508 0.000) 1.508 2.215 ( 0.000 -3.845 0.000) 3.845 2.250 ( 0.000 -0.819 0.000) 0.819 2.314 ( 0.000 6.300 0.000) 6.300 2.331 ( 0.000 0.085 0.000) 0.085 2.385 ( 0.000 1.438 0.000) 1.438 2.417 ( 0.000 4.655 0.000) 4.655 2.483 ( 0.000 -2.027 0.000) 2.027 2.542 ( 0.000 1.448 0.000) 1.448 2.649 ( 0.000 5.496 0.000) 5.496 2.678 ( 0.000 7.092 0.000) 7.092 2.686 ( 0.000 4.502 0.000) 4.502 2.799 ( 0.000 -6.812 0.000) 6.812 2.847 ( 0.000 1.270 0.000) 1.270 3.043 ( 0.000 2.248 0.000) 2.248 3.253 ( 0.000 -1.287 0.000) 1.287 3.356 ( 0.000 -1.467 0.000) 1.467 3.362 ( 0.000 -0.900 0.000) 0.900 3.767 ( 0.000 -0.292 0.000) 0.292 3.834 ( 0.000 -1.084 0.000) 1.084 3.982 ( 0.000 2.068 0.000) 2.068 3.985 ( 0.000 -0.994 0.000) 0.994 4.115 ( 0.000 1.815 0.000) 1.815 4.207 ( 0.000 -4.169 0.000) 4.169 4.210 ( 0.000 0.490 0.000) 0.490 4.220 ( 0.000 0.580 0.000) 0.580 4.224 ( 0.000 0.278 0.000) 0.278 4.310 ( 0.000 1.359 0.000) 1.359 4.385 ( 0.000 -2.305 0.000) 2.305 4.583 ( 0.000 -6.414 0.000) 6.414 4.894 ( 0.000 2.583 0.000) 2.583 4.909 ( 0.000 2.401 0.000) 2.401 5.018 ( 0.000 6.749 0.000) 6.749 5.686 ( 0.000 -4.188 0.000) 4.188 11.139 ( 0.000 3.469 0.000) 3.469 11.204 ( 0.000 -1.389 0.000) 1.389 11.225 ( 0.000 -2.178 0.000) 2.178 11.356 ( 0.000 0.128 0.000) 0.128 11.373 ( 0.000 -0.138 0.000) 0.138 11.593 ( 0.000 -3.790 0.000) 3.790 11.643 ( 0.000 3.406 0.000) 3.406 11.695 ( 0.000 1.947 0.000) 1.947 15.557 ( 0.000 0.572 0.000) 0.572 15.562 ( 0.000 0.982 0.000) 0.982 15.593 ( 0.000 -0.099 0.000) 0.099 15.637 ( 0.000 0.685 0.000) 0.685 15.668 ( 0.000 0.283 0.000) 0.283 15.668 ( 0.000 -1.156 0.000) 1.156 15.680 ( 0.000 -2.455 0.000) 2.455 15.746 ( 0.000 -0.889 0.000) 0.889 15.826 ( 0.000 0.984 0.000) 0.984 15.942 ( 0.000 -1.214 0.000) 1.214 15.954 ( 0.000 0.465 0.000) 0.465 16.004 ( 0.000 -0.308 0.000) 0.308 25.963 ( 0.000 -0.017 0.000) 0.017 25.966 ( 0.000 -0.030 0.000) 0.030 25.968 ( 0.000 -0.057 0.000) 0.057 25.971 ( 0.000 -0.124 0.000) 0.124 28.055 ( 0.000 0.413 0.000) 0.413 28.113 ( 0.000 -0.544 0.000) 0.544 28.427 ( 0.000 0.137 0.000) 0.137 28.460 ( 0.000 -1.451 0.000) 1.451 28.594 ( 0.000 -1.368 0.000) 1.368 28.617 ( 0.000 -2.384 0.000) 2.384 28.768 ( 0.000 -12.177 0.000) 12.177 28.789 ( 0.000 -9.417 0.000) 9.417 29.293 ( 0.000 13.350 0.000) 13.350 29.399 ( 0.000 9.824 0.000) 9.824 29.587 ( 0.000 6.448 0.000) 6.448 30.096 ( 0.000 -2.397 0.000) 2.397 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 11.063 5.801 0.000) 12.492 0.496 ( 12.448 10.838 0.000) 16.505 0.847 ( 1.469 2.002 0.000) 2.483 0.905 ( 21.363 17.360 0.000) 27.527 1.011 ( -9.556 -5.532 0.000) 11.042 1.077 ( -10.120 1.638 0.000) 10.251 1.116 ( -7.435 4.025 0.000) 8.455 1.295 ( 0.999 -2.597 0.000) 2.782 1.334 ( 4.464 0.285 0.000) 4.473 1.386 ( 3.438 -3.416 0.000) 4.847 1.430 ( -1.409 -0.601 0.000) 1.532 1.460 ( -3.581 -0.002 0.000) 3.581 1.562 ( -0.586 -3.332 0.000) 3.383 1.568 ( -1.106 0.190 0.000) 1.122 1.631 ( 1.373 5.120 0.000) 5.301 1.689 ( 4.918 1.428 0.000) 5.121 1.724 ( -3.938 -3.395 0.000) 5.199 1.770 ( -0.211 0.245 0.000) 0.323 1.819 ( 1.078 -3.881 0.000) 4.028 1.901 ( -8.229 4.154 0.000) 9.218 1.946 ( -3.061 -0.961 0.000) 3.209 2.014 ( -3.316 3.185 0.000) 4.598 2.067 ( 1.175 2.779 0.000) 3.017 2.088 ( 2.754 0.792 0.000) 2.866 2.116 ( -1.993 0.293 0.000) 2.015 2.142 ( -0.996 1.508 0.000) 1.808 2.144 ( 2.809 2.968 0.000) 4.086 2.231 ( 1.542 -3.306 0.000) 3.647 2.279 ( -0.466 -0.544 0.000) 0.716 2.306 ( -1.126 4.091 0.000) 4.243 2.336 ( 0.149 -1.659 0.000) 1.666 2.356 ( -3.596 1.458 0.000) 3.880 2.372 ( 1.056 7.103 0.000) 7.181 2.457 ( -1.845 3.880 0.000) 4.296 2.552 ( 0.998 2.277 0.000) 2.486 2.577 ( 0.310 7.378 0.000) 7.384 2.638 ( 1.950 0.874 0.000) 2.137 2.755 ( 0.434 3.153 0.000) 3.182 2.830 ( 1.854 -7.021 0.000) 7.262 2.941 ( 4.288 -1.362 0.000) 4.500 3.173 ( 5.656 -4.186 0.000) 7.036 3.267 ( 1.152 -1.730 0.000) 2.078 3.324 ( -3.097 -1.652 0.000) 3.510 3.341 ( -1.712 -1.658 0.000) 2.383 3.816 ( 4.259 -1.132 0.000) 4.407 3.872 ( 3.153 -1.387 0.000) 3.445 3.936 ( -1.404 1.053 0.000) 1.755 4.052 ( -1.867 7.183 0.000) 7.422 4.057 ( 3.416 1.259 0.000) 3.640 4.122 ( -6.998 -3.322 0.000) 7.746 4.173 ( -2.533 0.874 0.000) 2.679 4.177 ( -5.187 1.238 0.000) 5.333 4.321 ( 4.876 -2.493 0.000) 5.477 4.340 ( 3.165 0.044 0.000) 3.165 4.402 ( 1.537 -2.683 0.000) 3.092 4.537 ( -4.065 -5.175 0.000) 6.581 4.737 ( -1.962 6.645 0.000) 6.929 4.946 ( -6.404 6.952 0.000) 9.452 5.203 ( 14.907 -2.378 0.000) 15.096 5.658 ( -4.829 -7.240 0.000) 8.703 11.133 ( -0.422 2.744 0.000) 2.776 11.151 ( -1.952 -0.145 0.000) 1.958 11.317 ( 5.466 -3.412 0.000) 6.444 11.411 ( 3.128 -0.106 0.000) 3.130 11.420 ( 4.492 0.939 0.000) 4.589 11.566 ( -2.247 -2.644 0.000) 3.470 11.605 ( -3.457 3.487 0.000) 4.910 11.659 ( -3.403 2.113 0.000) 4.006 15.527 ( -0.548 -1.121 0.000) 1.248 15.551 ( -0.708 0.261 0.000) 0.755 15.582 ( -1.021 -0.944 0.000) 1.391 15.602 ( -2.391 -1.990 0.000) 3.111 15.660 ( 0.899 1.038 0.000) 1.373 15.690 ( 0.360 1.298 0.000) 1.348 15.744 ( 0.765 0.474 0.000) 0.900 15.751 ( 3.302 -2.010 0.000) 3.866 15.828 ( 0.733 1.396 0.000) 1.576 15.926 ( -0.896 0.175 0.000) 0.913 15.936 ( -0.520 -1.206 0.000) 1.313 15.970 ( -3.066 -0.286 0.000) 3.079 25.963 ( -0.035 -0.005 0.000) 0.035 25.964 ( -0.094 -0.011 0.000) 0.095 25.970 ( 0.094 -0.083 0.000) 0.125 25.972 ( 0.017 -0.127 0.000) 0.128 28.118 ( 5.662 0.295 0.000) 5.669 28.365 ( 11.920 -13.154 0.000) 17.751 28.380 ( -4.283 -0.526 0.000) 4.315 28.469 ( 0.563 -0.863 0.000) 1.030 28.570 ( -0.323 -2.183 0.000) 2.206 28.667 ( 3.247 -3.500 0.000) 4.775 28.701 ( -4.030 -10.296 0.000) 11.056 28.797 ( -1.491 -8.936 0.000) 9.060 29.302 ( 2.729 11.900 0.000) 12.209 29.484 ( 6.360 9.040 0.000) 11.053 29.533 ( -4.936 6.782 0.000) 8.388 29.848 ( -13.669 11.061 0.000) 17.583 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -15.427 -4.853 0.000) 16.172 0.669 ( 15.427 -4.853 0.000) 16.172 0.794 ( -13.954 5.454 0.000) 14.982 0.794 ( 13.954 5.454 0.000) 14.982 0.972 ( -5.120 1.044 0.000) 5.225 0.972 ( 5.120 1.044 0.000) 5.225 1.267 ( -7.470 0.422 0.000) 7.482 1.267 ( 7.470 0.422 0.000) 7.482 1.399 ( -1.332 1.249 0.000) 1.826 1.399 ( 1.332 1.249 0.000) 1.826 1.477 ( -0.589 -0.229 0.000) 0.632 1.477 ( 0.589 -0.229 0.000) 0.632 1.519 ( -4.627 1.986 0.000) 5.035 1.519 ( 4.627 1.986 0.000) 5.035 1.665 ( -1.274 3.147 0.000) 3.395 1.665 ( 1.274 3.147 0.000) 3.395 1.689 ( -1.828 4.258 0.000) 4.634 1.689 ( 1.828 4.258 0.000) 4.634 1.857 ( -0.344 -0.332 0.000) 0.478 1.857 ( 0.344 -0.332 0.000) 0.478 1.913 ( -3.949 -1.465 0.000) 4.212 1.913 ( 3.949 -1.465 0.000) 4.212 2.079 ( -1.158 0.728 0.000) 1.368 2.079 ( 1.158 0.728 0.000) 1.368 2.136 ( -0.792 0.971 0.000) 1.253 2.136 ( 0.792 0.971 0.000) 1.253 2.220 ( -3.376 5.421 0.000) 6.387 2.220 ( 3.376 5.421 0.000) 6.387 2.280 ( -3.178 -2.007 0.000) 3.759 2.280 ( 3.178 -2.007 0.000) 3.759 2.327 ( -0.977 -1.988 0.000) 2.215 2.327 ( 0.977 -1.988 0.000) 2.215 2.418 ( -2.189 6.355 0.000) 6.721 2.418 ( 2.189 6.355 0.000) 6.721 2.574 ( -0.845 3.872 0.000) 3.964 2.574 ( 0.845 3.872 0.000) 3.964 2.707 ( -3.842 0.849 0.000) 3.934 2.707 ( 3.842 0.849 0.000) 3.934 2.935 ( -5.091 -5.193 0.000) 7.272 2.935 ( 5.091 -5.193 0.000) 7.272 3.252 ( -3.184 -2.364 0.000) 3.965 3.252 ( 3.184 -2.364 0.000) 3.965 3.299 ( -2.050 -2.089 0.000) 2.927 3.299 ( 2.050 -2.089 0.000) 2.927 3.906 ( -2.521 0.494 0.000) 2.569 3.906 ( 2.521 0.494 0.000) 2.569 3.962 ( -6.754 -1.854 0.000) 7.004 3.962 ( 6.754 -1.854 0.000) 7.004 4.069 ( -3.678 4.715 0.000) 5.980 4.069 ( 3.678 4.715 0.000) 5.980 4.120 ( -2.628 1.718 0.000) 3.139 4.120 ( 2.628 1.718 0.000) 3.139 4.383 ( -0.307 -2.045 0.000) 2.068 4.383 ( 0.307 -2.045 0.000) 2.068 4.453 ( -3.601 -3.560 0.000) 5.064 4.453 ( 3.601 -3.560 0.000) 5.064 4.796 ( -6.613 7.349 0.000) 9.886 4.796 ( 6.613 7.349 0.000) 9.886 5.483 ( -11.590 -5.516 0.000) 12.836 5.483 ( 11.590 -5.516 0.000) 12.836 11.129 ( -0.262 1.385 0.000) 1.409 11.129 ( 0.262 1.385 0.000) 1.409 11.422 ( -3.723 -4.598 0.000) 5.916 11.422 ( 3.723 -4.598 0.000) 5.916 11.516 ( -4.763 3.260 0.000) 5.772 11.516 ( 4.763 3.260 0.000) 5.772 11.572 ( -3.959 2.187 0.000) 4.523 11.572 ( 3.959 2.187 0.000) 4.523 15.536 ( -0.887 -1.375 0.000) 1.637 15.536 ( 0.887 -1.375 0.000) 1.637 15.570 ( -0.329 -2.057 0.000) 2.083 15.570 ( 0.329 -2.057 0.000) 2.083 15.680 ( -0.917 2.143 0.000) 2.331 15.680 ( 0.917 2.143 0.000) 2.331 15.769 ( -0.986 -0.481 0.000) 1.097 15.769 ( 0.986 -0.481 0.000) 1.097 15.888 ( -4.320 0.127 0.000) 4.322 15.888 ( 4.320 0.127 0.000) 4.322 15.925 ( -0.382 -0.968 0.000) 1.041 15.925 ( 0.382 -0.968 0.000) 1.041 25.963 ( -0.041 0.004 0.000) 0.041 25.963 ( 0.041 0.004 0.000) 0.041 25.971 ( -0.055 -0.115 0.000) 0.128 25.971 ( 0.055 -0.115 0.000) 0.128 28.258 ( -7.085 -0.175 0.000) 7.087 28.258 ( 7.085 -0.175 0.000) 7.087 28.474 ( -0.657 -3.272 0.000) 3.337 28.474 ( 0.657 -3.272 0.000) 3.337 28.616 ( -4.095 -9.084 0.000) 9.964 28.616 ( 4.095 -9.084 0.000) 9.964 28.738 ( -3.520 -5.343 0.000) 6.398 28.738 ( 3.520 -5.343 0.000) 6.398 29.407 ( -6.523 8.394 0.000) 10.631 29.407 ( 6.523 8.394 0.000) 10.631 29.633 ( -8.173 9.672 0.000) 12.663 29.633 ( 8.173 9.672 0.000) 12.663 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 14.738 0.000) 14.738 0.685 ( 0.000 16.542 0.000) 16.542 0.896 ( 0.000 5.017 0.000) 5.017 1.019 ( 0.000 -6.259 0.000) 6.259 1.019 ( 0.000 17.764 0.000) 17.764 1.184 ( 0.000 -1.216 0.000) 1.216 1.191 ( 0.000 -7.300 0.000) 7.300 1.245 ( 0.000 5.238 0.000) 5.238 1.301 ( 0.000 -1.186 0.000) 1.186 1.368 ( 0.000 -5.275 0.000) 5.275 1.383 ( 0.000 5.184 0.000) 5.184 1.452 ( 0.000 -3.849 0.000) 3.849 1.542 ( 0.000 -0.033 0.000) 0.033 1.579 ( 0.000 -2.012 0.000) 2.012 1.623 ( 0.000 -2.958 0.000) 2.958 1.648 ( 0.000 -8.231 0.000) 8.231 1.666 ( 0.000 3.653 0.000) 3.653 1.739 ( 0.000 -2.072 0.000) 2.072 1.797 ( 0.000 3.913 0.000) 3.913 1.962 ( 0.000 -1.484 0.000) 1.484 1.964 ( 0.000 -1.662 0.000) 1.662 2.000 ( 0.000 0.247 0.000) 0.247 2.085 ( 0.000 -0.362 0.000) 0.362 2.109 ( 0.000 0.404 0.000) 0.404 2.131 ( 0.000 -4.169 0.000) 4.169 2.148 ( 0.000 -0.056 0.000) 0.056 2.206 ( 0.000 6.327 0.000) 6.327 2.219 ( 0.000 3.891 0.000) 3.891 2.237 ( 0.000 -0.064 0.000) 0.064 2.333 ( 0.000 -1.553 0.000) 1.553 2.382 ( 0.000 4.608 0.000) 4.608 2.422 ( 0.000 -4.668 0.000) 4.668 2.445 ( 0.000 -2.327 0.000) 2.327 2.503 ( 0.000 7.270 0.000) 7.270 2.573 ( 0.000 2.528 0.000) 2.528 2.635 ( 0.000 -9.127 0.000) 9.127 2.784 ( 0.000 4.808 0.000) 4.808 2.796 ( 0.000 7.837 0.000) 7.837 2.797 ( 0.000 4.751 0.000) 4.751 2.882 ( 0.000 2.062 0.000) 2.062 3.099 ( 0.000 3.472 0.000) 3.472 3.218 ( 0.000 -2.375 0.000) 2.375 3.327 ( 0.000 -1.347 0.000) 1.347 3.338 ( 0.000 -1.478 0.000) 1.478 3.767 ( 0.000 0.402 0.000) 0.402 3.809 ( 0.000 -1.512 0.000) 1.512 3.964 ( 0.000 -0.829 0.000) 0.829 4.005 ( 0.000 -0.798 0.000) 0.798 4.156 ( 0.000 0.112 0.000) 0.112 4.166 ( 0.000 3.532 0.000) 3.532 4.221 ( 0.000 0.556 0.000) 0.556 4.227 ( 0.000 -0.180 0.000) 0.180 4.229 ( 0.000 0.177 0.000) 0.177 4.324 ( 0.000 -3.957 0.000) 3.957 4.334 ( 0.000 1.276 0.000) 1.276 4.455 ( 0.000 -6.380 0.000) 6.380 4.942 ( 0.000 2.037 0.000) 2.037 4.948 ( 0.000 1.522 0.000) 1.522 5.186 ( 0.000 10.471 0.000) 10.471 5.569 ( 0.000 -8.065 0.000) 8.065 11.177 ( 0.000 -1.223 0.000) 1.223 11.185 ( 0.000 -1.771 0.000) 1.771 11.231 ( 0.000 6.136 0.000) 6.136 11.359 ( 0.000 0.220 0.000) 0.220 11.370 ( 0.000 -0.232 0.000) 0.232 11.494 ( 0.000 -6.454 0.000) 6.454 11.709 ( 0.000 3.044 0.000) 3.044 11.733 ( 0.000 1.646 0.000) 1.646 15.570 ( 0.000 0.756 0.000) 0.756 15.584 ( 0.000 1.208 0.000) 1.208 15.590 ( 0.000 -0.257 0.000) 0.257 15.633 ( 0.000 -2.093 0.000) 2.093 15.648 ( 0.000 -0.686 0.000) 0.686 15.649 ( 0.000 0.289 0.000) 0.289 15.677 ( 0.000 0.764 0.000) 0.764 15.723 ( 0.000 -1.391 0.000) 1.391 15.846 ( 0.000 1.212 0.000) 1.212 15.911 ( 0.000 -1.921 0.000) 1.921 15.966 ( 0.000 0.760 0.000) 0.760 15.995 ( 0.000 -0.605 0.000) 0.605 25.964 ( 0.000 0.048 0.000) 0.048 25.965 ( 0.000 -0.006 0.000) 0.006 25.967 ( 0.000 -0.076 0.000) 0.076 25.968 ( 0.000 -0.169 0.000) 0.169 28.066 ( 0.000 0.735 0.000) 0.735 28.099 ( 0.000 -0.872 0.000) 0.872 28.434 ( 0.000 -0.780 0.000) 0.780 28.437 ( 0.000 0.876 0.000) 0.876 28.565 ( 0.000 -1.398 0.000) 1.398 28.571 ( 0.000 -1.990 0.000) 1.990 28.581 ( 0.000 -7.145 0.000) 7.145 28.626 ( 0.000 -7.245 0.000) 7.245 29.505 ( 0.000 8.587 0.000) 8.587 29.557 ( 0.000 5.900 0.000) 5.900 29.739 ( 0.000 8.881 0.000) 8.881 30.025 ( 0.000 -5.197 0.000) 5.197 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -3.070 15.980 0.000) 16.272 0.715 ( 5.312 10.373 0.000) 11.654 0.893 ( -6.045 1.362 0.000) 6.197 0.914 ( -1.672 -1.617 0.000) 2.326 1.064 ( -6.794 -4.930 0.000) 8.394 1.148 ( 2.420 7.608 0.000) 7.984 1.218 ( 1.921 -6.434 0.000) 6.715 1.223 ( -7.108 5.723 0.000) 9.126 1.325 ( 2.111 -2.388 0.000) 3.187 1.367 ( 0.031 -4.327 0.000) 4.327 1.394 ( 2.095 1.121 0.000) 2.376 1.440 ( 7.354 5.436 0.000) 9.145 1.533 ( -6.069 -5.173 0.000) 7.975 1.557 ( 2.179 2.193 0.000) 3.091 1.674 ( 2.551 -0.635 0.000) 2.629 1.694 ( 5.218 -3.218 0.000) 6.130 1.739 ( 3.617 2.732 0.000) 4.532 1.774 ( -1.471 4.532 0.000) 4.765 1.778 ( 4.587 0.656 0.000) 4.634 1.931 ( -2.424 0.063 0.000) 2.425 1.940 ( -2.608 -1.054 0.000) 2.813 2.060 ( -4.225 2.186 0.000) 4.757 2.080 ( 4.511 -2.426 0.000) 5.122 2.109 ( 1.620 0.400 0.000) 1.668 2.129 ( -1.560 0.119 0.000) 1.565 2.164 ( 3.117 -2.488 0.000) 3.988 2.189 ( 0.318 3.118 0.000) 3.134 2.231 ( 0.071 5.742 0.000) 5.743 2.250 ( 0.712 -0.590 0.000) 0.925 2.308 ( -2.097 -1.401 0.000) 2.522 2.326 ( -2.476 -0.161 0.000) 2.482 2.418 ( -3.743 1.289 0.000) 3.958 2.489 ( 3.256 0.771 0.000) 3.346 2.526 ( 1.003 7.517 0.000) 7.584 2.586 ( 1.736 1.632 0.000) 2.383 2.664 ( 2.165 -9.010 0.000) 9.266 2.700 ( -2.817 5.505 0.000) 6.183 2.736 ( -1.615 7.330 0.000) 7.505 2.817 ( -0.953 2.574 0.000) 2.744 2.902 ( -1.415 -3.014 0.000) 3.330 3.144 ( 3.638 0.598 0.000) 3.687 3.225 ( 0.746 -2.545 0.000) 2.652 3.294 ( -3.436 -1.290 0.000) 3.670 3.306 ( -2.151 -1.821 0.000) 2.819 3.814 ( 4.365 0.443 0.000) 4.387 3.846 ( 3.284 -1.247 0.000) 3.513 3.954 ( -0.498 0.878 0.000) 1.009 4.034 ( -1.362 -3.715 0.000) 3.956 4.116 ( -0.270 3.398 0.000) 3.409 4.160 ( -0.499 4.696 0.000) 4.723 4.197 ( -1.259 1.607 0.000) 2.042 4.205 ( -2.536 1.012 0.000) 2.731 4.280 ( 3.272 -1.963 0.000) 3.816 4.336 ( 1.107 -4.018 0.000) 4.168 4.339 ( 0.587 -0.026 0.000) 0.588 4.428 ( -2.370 -5.714 0.000) 6.186 4.879 ( 0.953 7.989 0.000) 8.046 5.117 ( -6.134 10.587 0.000) 12.235 5.136 ( 10.557 -4.812 0.000) 11.602 5.509 ( -5.660 -8.837 0.000) 10.494 11.156 ( -0.123 0.875 0.000) 0.884 11.205 ( -1.788 4.759 0.000) 5.084 11.246 ( 3.900 -3.686 0.000) 5.366 11.379 ( -0.387 -2.900 0.000) 2.926 11.443 ( 6.327 1.087 0.000) 6.419 11.509 ( 2.448 -2.994 0.000) 3.867 11.671 ( -3.498 3.024 0.000) 4.624 11.697 ( -3.429 1.551 0.000) 3.764 15.527 ( -2.215 0.818 0.000) 2.361 15.555 ( -1.961 0.045 0.000) 1.962 15.567 ( -1.665 -0.901 0.000) 1.893 15.569 ( -2.776 -1.255 0.000) 3.047 15.679 ( 2.049 0.976 0.000) 2.269 15.707 ( 1.474 0.792 0.000) 1.673 15.719 ( 3.286 -1.377 0.000) 3.562 15.740 ( 1.193 -0.698 0.000) 1.383 15.851 ( 0.743 1.198 0.000) 1.410 15.908 ( -0.266 -1.670 0.000) 1.692 15.935 ( -2.143 0.684 0.000) 2.250 15.962 ( -2.923 -0.583 0.000) 2.981 25.963 ( -0.017 0.064 0.000) 0.067 25.964 ( -0.061 0.029 0.000) 0.067 25.968 ( 0.049 -0.117 0.000) 0.127 25.968 ( 0.013 -0.180 0.000) 0.180 28.128 ( 5.491 0.841 0.000) 5.555 28.210 ( 8.494 -4.644 0.000) 9.680 28.373 ( -4.240 0.087 0.000) 4.241 28.447 ( -1.264 -1.972 0.000) 2.342 28.546 ( -0.793 -0.551 0.000) 0.965 28.547 ( -1.704 -4.530 0.000) 4.839 28.600 ( 1.667 -3.282 0.000) 3.681 28.643 ( 0.428 -6.937 0.000) 6.950 29.509 ( 1.623 9.275 0.000) 9.416 29.620 ( 5.028 4.288 0.000) 6.608 29.688 ( -4.502 8.802 0.000) 9.887 29.922 ( -8.240 -1.350 0.000) 8.349 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -8.566 4.368 0.000) 9.615 0.657 ( 8.566 4.368 0.000) 9.615 0.898 ( -8.267 1.071 0.000) 8.336 0.898 ( 8.267 1.071 0.000) 8.336 1.002 ( -7.672 4.761 0.000) 9.029 1.002 ( 7.672 4.761 0.000) 9.029 1.235 ( -0.934 -2.807 0.000) 2.958 1.235 ( 0.934 -2.807 0.000) 2.958 1.366 ( -0.881 -2.951 0.000) 3.080 1.366 ( 0.881 -2.951 0.000) 3.080 1.403 ( -5.134 -5.805 0.000) 7.750 1.403 ( 5.134 -5.805 0.000) 7.750 1.614 ( -0.900 5.404 0.000) 5.478 1.614 ( 0.900 5.404 0.000) 5.478 1.731 ( -4.405 1.824 0.000) 4.768 1.731 ( 4.405 1.824 0.000) 4.768 1.774 ( -0.104 2.851 0.000) 2.853 1.774 ( 0.104 2.851 0.000) 2.853 1.858 ( -2.144 1.251 0.000) 2.482 1.858 ( 2.144 1.251 0.000) 2.482 1.943 ( -6.185 4.502 0.000) 7.649 1.943 ( 6.185 4.502 0.000) 7.649 2.102 ( -0.549 0.604 0.000) 0.816 2.102 ( 0.549 0.604 0.000) 0.816 2.174 ( -3.800 2.944 0.000) 4.807 2.174 ( 3.800 2.944 0.000) 4.807 2.230 ( -3.501 -1.073 0.000) 3.661 2.230 ( 3.501 -1.073 0.000) 3.661 2.275 ( -1.670 -2.614 0.000) 3.102 2.275 ( 1.670 -2.614 0.000) 3.102 2.311 ( -3.847 2.592 0.000) 4.639 2.311 ( 3.847 2.592 0.000) 4.639 2.527 ( -0.590 4.161 0.000) 4.203 2.527 ( 0.590 4.161 0.000) 4.203 2.648 ( -3.169 1.537 0.000) 3.522 2.648 ( 3.169 1.537 0.000) 3.522 2.727 ( -2.644 1.510 0.000) 3.045 2.727 ( 2.644 1.510 0.000) 3.045 2.823 ( -4.400 -4.690 0.000) 6.430 2.823 ( 4.400 -4.690 0.000) 6.430 3.219 ( -3.489 -0.865 0.000) 3.594 3.219 ( 3.489 -0.865 0.000) 3.594 3.256 ( -2.303 -2.281 0.000) 3.241 3.256 ( 2.303 -2.281 0.000) 3.241 3.917 ( -3.677 0.475 0.000) 3.708 3.917 ( 3.677 0.475 0.000) 3.708 3.933 ( -5.780 -0.993 0.000) 5.865 3.933 ( 5.780 -0.993 0.000) 5.865 4.155 ( -0.824 3.457 0.000) 3.554 4.155 ( 0.824 3.457 0.000) 3.554 4.164 ( -0.583 3.328 0.000) 3.379 4.164 ( 0.583 3.328 0.000) 3.379 4.337 ( -1.413 -2.553 0.000) 2.918 4.337 ( 1.413 -2.553 0.000) 2.918 4.371 ( -2.580 -4.521 0.000) 5.206 4.371 ( 2.580 -4.521 0.000) 5.206 4.970 ( -6.953 10.466 0.000) 12.565 4.970 ( 6.953 10.466 0.000) 12.565 5.349 ( -9.498 -8.452 0.000) 12.714 5.349 ( 9.498 -8.452 0.000) 12.714 11.171 ( -1.385 3.012 0.000) 3.315 11.171 ( 1.385 3.012 0.000) 3.315 11.330 ( -3.788 -4.977 0.000) 6.254 11.330 ( 3.788 -4.977 0.000) 6.254 11.573 ( -5.812 2.423 0.000) 6.297 11.573 ( 5.812 2.423 0.000) 6.297 11.601 ( -5.408 0.832 0.000) 5.472 11.601 ( 5.408 0.832 0.000) 5.472 15.515 ( -1.116 -0.328 0.000) 1.163 15.515 ( 1.116 -0.328 0.000) 1.163 15.545 ( -0.157 -1.124 0.000) 1.135 15.545 ( 0.157 -1.124 0.000) 1.135 15.712 ( -0.938 1.439 0.000) 1.717 15.712 ( 0.938 1.439 0.000) 1.717 15.756 ( -0.140 -0.872 0.000) 0.883 15.756 ( 0.140 -0.872 0.000) 0.883 15.891 ( -3.096 0.192 0.000) 3.102 15.891 ( 3.096 0.192 0.000) 3.102 15.908 ( -0.609 -0.762 0.000) 0.975 15.908 ( 0.609 -0.762 0.000) 0.975 25.963 ( -0.031 0.067 0.000) 0.074 25.963 ( 0.031 0.067 0.000) 0.074 25.968 ( -0.027 -0.168 0.000) 0.170 25.968 ( 0.027 -0.168 0.000) 0.170 28.260 ( -6.499 0.565 0.000) 6.524 28.260 ( 6.499 0.565 0.000) 6.524 28.369 ( -6.087 -5.919 0.000) 8.490 28.369 ( 6.087 -5.919 0.000) 8.490 28.535 ( -0.241 -0.634 0.000) 0.678 28.535 ( 0.241 -0.634 0.000) 0.678 28.632 ( -1.289 -5.187 0.000) 5.345 28.632 ( 1.289 -5.187 0.000) 5.345 29.581 ( -5.008 9.061 0.000) 10.353 29.581 ( 5.008 9.061 0.000) 10.353 29.750 ( -7.577 2.170 0.000) 7.882 29.750 ( 7.577 2.170 0.000) 7.882 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 -9.126 0.000) 9.126 0.880 ( 0.000 9.126 0.000) 9.126 0.961 ( 0.000 -12.151 0.000) 12.151 0.961 ( 0.000 12.151 0.000) 12.151 1.026 ( 0.000 -8.881 0.000) 8.881 1.026 ( 0.000 8.881 0.000) 8.881 1.304 ( 0.000 -1.625 0.000) 1.625 1.304 ( 0.000 1.625 0.000) 1.625 1.342 ( 0.000 -3.135 0.000) 3.135 1.342 ( 0.000 3.135 0.000) 3.135 1.435 ( 0.000 -11.101 0.000) 11.101 1.435 ( 0.000 11.101 0.000) 11.101 1.500 ( 0.000 -6.971 0.000) 6.971 1.500 ( 0.000 6.971 0.000) 6.971 1.562 ( 0.000 -2.269 0.000) 2.269 1.562 ( 0.000 2.269 0.000) 2.269 1.721 ( 0.000 -1.293 0.000) 1.293 1.721 ( 0.000 1.293 0.000) 1.293 1.897 ( 0.000 -5.187 0.000) 5.187 1.897 ( 0.000 5.187 0.000) 5.187 1.966 ( 0.000 -2.204 0.000) 2.204 1.966 ( 0.000 2.204 0.000) 2.204 2.088 ( 0.000 -0.748 0.000) 0.748 2.088 ( 0.000 0.748 0.000) 0.748 2.125 ( 0.000 -1.707 0.000) 1.707 2.125 ( 0.000 1.707 0.000) 1.707 2.261 ( 0.000 -1.769 0.000) 1.769 2.261 ( 0.000 1.769 0.000) 1.769 2.313 ( 0.000 -6.026 0.000) 6.026 2.313 ( 0.000 6.026 0.000) 6.026 2.363 ( 0.000 -5.385 0.000) 5.385 2.363 ( 0.000 5.385 0.000) 5.385 2.487 ( 0.000 -6.523 0.000) 6.523 2.487 ( 0.000 6.523 0.000) 6.523 2.590 ( 0.000 -1.617 0.000) 1.617 2.590 ( 0.000 1.617 0.000) 1.617 2.839 ( 0.000 -0.498 0.000) 0.498 2.839 ( 0.000 0.498 0.000) 0.498 2.893 ( 0.000 -1.936 0.000) 1.936 2.893 ( 0.000 1.936 0.000) 1.936 3.164 ( 0.000 -3.265 0.000) 3.265 3.164 ( 0.000 3.265 0.000) 3.265 3.316 ( 0.000 -0.471 0.000) 0.471 3.316 ( 0.000 0.471 0.000) 0.471 3.782 ( 0.000 -1.194 0.000) 1.194 3.782 ( 0.000 1.194 0.000) 1.194 3.969 ( 0.000 -1.578 0.000) 1.578 3.969 ( 0.000 1.578 0.000) 1.578 4.199 ( 0.000 -2.822 0.000) 2.822 4.199 ( 0.000 2.822 0.000) 2.822 4.228 ( 0.000 -0.182 0.000) 0.182 4.228 ( 0.000 0.182 0.000) 0.182 4.243 ( 0.000 -4.382 0.000) 4.382 4.243 ( 0.000 4.382 0.000) 4.382 4.367 ( 0.000 -2.770 0.000) 2.770 4.367 ( 0.000 2.770 0.000) 2.770 4.962 ( 0.000 -0.129 0.000) 0.129 4.962 ( 0.000 0.129 0.000) 0.129 5.390 ( 0.000 -10.637 0.000) 10.637 5.390 ( 0.000 10.637 0.000) 10.637 11.166 ( 0.000 -0.182 0.000) 0.182 11.166 ( 0.000 0.182 0.000) 0.182 11.356 ( 0.000 -4.433 0.000) 4.433 11.356 ( 0.000 4.433 0.000) 4.433 11.370 ( 0.000 -2.582 0.000) 2.582 11.370 ( 0.000 2.582 0.000) 2.582 11.745 ( 0.000 -0.590 0.000) 0.590 11.745 ( 0.000 0.590 0.000) 0.590 15.583 ( 0.000 -0.528 0.000) 0.528 15.583 ( 0.000 0.528 0.000) 0.528 15.604 ( 0.000 -1.086 0.000) 1.086 15.604 ( 0.000 1.086 0.000) 1.086 15.647 ( 0.000 -0.352 0.000) 0.352 15.647 ( 0.000 0.352 0.000) 0.352 15.697 ( 0.000 -1.295 0.000) 1.295 15.697 ( 0.000 1.295 0.000) 1.295 15.874 ( 0.000 -1.837 0.000) 1.837 15.874 ( 0.000 1.837 0.000) 1.837 15.981 ( 0.000 -0.796 0.000) 0.796 15.981 ( 0.000 0.796 0.000) 0.796 25.965 ( 0.000 -0.134 0.000) 0.134 25.965 ( 0.000 0.134 0.000) 0.134 25.966 ( 0.000 -0.047 0.000) 0.047 25.966 ( 0.000 0.047 0.000) 0.047 28.082 ( 0.000 -0.910 0.000) 0.910 28.082 ( 0.000 0.910 0.000) 0.910 28.440 ( 0.000 -1.009 0.000) 1.009 28.440 ( 0.000 1.009 0.000) 1.009 28.530 ( 0.000 -2.257 0.000) 2.257 28.530 ( 0.000 2.257 0.000) 2.257 28.551 ( 0.000 -0.097 0.000) 0.097 28.551 ( 0.000 0.097 0.000) 0.097 29.601 ( 0.000 -1.415 0.000) 1.415 29.601 ( 0.000 1.415 0.000) 1.415 29.900 ( 0.000 -7.859 0.000) 7.859 29.900 ( 0.000 7.859 0.000) 7.859 ======================= Grid point 17 (11/60) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -3.467 -3.618 0.000) 5.011 0.835 ( -3.467 3.618 0.000) 5.011 0.880 ( -5.929 -13.660 0.000) 14.891 0.880 ( -5.929 13.660 0.000) 14.891 1.050 ( 2.938 -10.191 0.000) 10.606 1.050 ( 2.938 10.191 0.000) 10.606 1.252 ( -4.244 -3.470 0.000) 5.482 1.252 ( -4.244 3.470 0.000) 5.482 1.314 ( 0.615 -1.205 0.000) 1.352 1.314 ( 0.615 1.205 0.000) 1.352 1.413 ( -5.868 -5.341 0.000) 7.935 1.413 ( -5.868 5.341 0.000) 7.935 1.616 ( 4.540 -3.851 0.000) 5.954 1.616 ( 4.540 3.851 0.000) 5.954 1.616 ( 9.532 -6.859 0.000) 11.743 1.616 ( 9.532 6.859 0.000) 11.743 1.779 ( 3.726 -1.177 0.000) 3.907 1.779 ( 3.726 1.177 0.000) 3.907 1.878 ( -1.515 -4.963 0.000) 5.189 1.878 ( -1.515 4.963 0.000) 5.189 1.984 ( 1.987 -5.466 0.000) 5.816 1.984 ( 1.987 5.466 0.000) 5.816 2.107 ( -1.801 -2.377 0.000) 2.982 2.107 ( -1.801 2.377 0.000) 2.982 2.129 ( 3.830 -1.509 0.000) 4.117 2.129 ( 3.830 1.509 0.000) 4.117 2.250 ( -1.110 -1.766 0.000) 2.086 2.250 ( -1.110 1.766 0.000) 2.086 2.276 ( -1.929 -5.024 0.000) 5.382 2.276 ( -1.929 5.024 0.000) 5.382 2.373 ( -0.339 -5.113 0.000) 5.124 2.373 ( -0.339 5.113 0.000) 5.124 2.531 ( 3.090 -4.481 0.000) 5.443 2.531 ( 3.090 4.481 0.000) 5.443 2.607 ( 1.271 -0.791 0.000) 1.498 2.607 ( 1.271 0.791 0.000) 1.498 2.816 ( -5.742 -6.007 0.000) 8.310 2.816 ( -5.742 6.007 0.000) 8.310 2.827 ( -1.537 -1.987 0.000) 2.512 2.827 ( -1.537 1.987 0.000) 2.512 3.176 ( 1.344 -2.447 0.000) 2.791 3.176 ( 1.344 2.447 0.000) 2.791 3.283 ( -2.722 -0.345 0.000) 2.744 3.283 ( -2.722 0.345 0.000) 2.744 3.826 ( 3.986 -0.864 0.000) 4.079 3.826 ( 3.986 0.864 0.000) 4.079 3.978 ( -0.334 -1.972 0.000) 2.000 3.978 ( -0.334 1.972 0.000) 2.000 4.188 ( -0.379 -3.136 0.000) 3.159 4.188 ( -0.379 3.136 0.000) 3.159 4.223 ( -0.583 -0.708 0.000) 0.917 4.223 ( -0.583 0.708 0.000) 0.917 4.264 ( 1.843 -2.479 0.000) 3.089 4.264 ( 1.843 2.479 0.000) 3.089 4.351 ( -1.473 -1.984 0.000) 2.471 4.351 ( -1.473 1.984 0.000) 2.471 5.023 ( 5.579 -7.025 0.000) 8.971 5.023 ( 5.579 7.025 0.000) 8.971 5.323 ( -6.042 -10.748 0.000) 12.330 5.323 ( -6.042 10.748 0.000) 12.330 11.187 ( 1.997 -2.456 0.000) 3.166 11.187 ( 1.997 2.456 0.000) 3.166 11.301 ( -2.796 -5.052 0.000) 5.774 11.301 ( -2.796 5.052 0.000) 5.774 11.466 ( 6.310 -1.572 0.000) 6.502 11.466 ( 6.310 1.572 0.000) 6.502 11.707 ( -3.594 -0.631 0.000) 3.649 11.707 ( -3.594 0.631 0.000) 3.649 15.547 ( -2.229 -1.157 0.000) 2.511 15.547 ( -2.229 1.157 0.000) 2.511 15.556 ( -2.567 -0.269 0.000) 2.581 15.556 ( -2.567 0.269 0.000) 2.581 15.697 ( 2.822 -1.011 0.000) 2.998 15.697 ( 2.822 1.011 0.000) 2.998 15.724 ( 1.597 -0.956 0.000) 1.861 15.724 ( 1.597 0.956 0.000) 1.861 15.876 ( 0.309 -1.542 0.000) 1.572 15.876 ( 0.309 1.542 0.000) 1.572 15.949 ( -2.674 -0.769 0.000) 2.782 15.949 ( -2.674 0.769 0.000) 2.782 25.965 ( 0.001 -0.150 0.000) 0.150 25.965 ( 0.001 0.150 0.000) 0.150 25.965 ( -0.008 -0.091 0.000) 0.091 25.965 ( -0.008 0.091 0.000) 0.091 28.153 ( 6.050 -1.928 0.000) 6.350 28.153 ( 6.050 1.928 0.000) 6.350 28.395 ( -3.894 -2.385 0.000) 4.566 28.395 ( -3.894 2.385 0.000) 4.566 28.546 ( 0.929 -3.189 0.000) 3.322 28.546 ( 0.929 3.189 0.000) 3.322 28.554 ( 0.226 -1.441 0.000) 1.459 28.554 ( 0.226 1.441 0.000) 1.459 29.630 ( 2.895 -3.170 0.000) 4.293 29.630 ( 2.895 3.170 0.000) 4.293 29.840 ( -5.255 -6.739 0.000) 8.545 29.840 ( -5.255 6.739 0.000) 8.545 ======================= Grid point 19 (12/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.988 -8.615 0.000) 8.672 0.797 ( 0.988 -8.615 0.000) 8.672 0.797 ( -0.988 8.615 0.000) 8.672 0.797 ( 0.988 8.615 0.000) 8.672 1.146 ( -5.782 -7.449 0.000) 9.430 1.146 ( 5.782 -7.449 0.000) 9.430 1.146 ( -5.782 7.449 0.000) 9.430 1.146 ( 5.782 7.449 0.000) 9.430 1.332 ( -1.723 -0.478 0.000) 1.788 1.332 ( -1.723 0.478 0.000) 1.788 1.332 ( 1.723 -0.478 0.000) 1.788 1.332 ( 1.723 0.478 0.000) 1.788 1.701 ( -1.881 -3.593 0.000) 4.055 1.701 ( 1.881 -3.593 0.000) 4.055 1.701 ( -1.881 3.593 0.000) 4.055 1.701 ( 1.881 3.593 0.000) 4.055 1.838 ( -2.439 -2.987 0.000) 3.856 1.838 ( 2.439 -2.987 0.000) 3.856 1.838 ( -2.439 2.987 0.000) 3.856 1.838 ( 2.439 2.987 0.000) 3.856 2.051 ( -3.546 -5.302 0.000) 6.379 2.051 ( 3.546 -5.302 0.000) 6.379 2.051 ( -3.546 5.302 0.000) 6.379 2.051 ( 3.546 5.302 0.000) 6.379 2.214 ( -2.690 -2.293 0.000) 3.535 2.214 ( 2.690 -2.293 0.000) 3.535 2.214 ( -2.690 2.293 0.000) 3.535 2.214 ( 2.690 2.293 0.000) 3.535 2.303 ( -5.201 -4.030 0.000) 6.580 2.303 ( 5.201 -4.030 0.000) 6.580 2.303 ( -5.201 4.030 0.000) 6.580 2.303 ( 5.201 4.030 0.000) 6.580 2.592 ( -2.728 -3.976 0.000) 4.822 2.592 ( 2.728 -3.976 0.000) 4.822 2.592 ( -2.728 3.976 0.000) 4.822 2.592 ( 2.728 3.976 0.000) 4.822 2.776 ( -2.316 -2.220 0.000) 3.208 2.776 ( 2.316 -2.220 0.000) 3.208 2.776 ( -2.316 2.220 0.000) 3.208 2.776 ( 2.316 2.220 0.000) 3.208 3.222 ( -2.902 -1.111 0.000) 3.107 3.222 ( -2.902 1.111 0.000) 3.107 3.222 ( 2.902 -1.111 0.000) 3.107 3.222 ( 2.902 1.111 0.000) 3.107 3.923 ( -4.562 -0.251 0.000) 4.569 3.923 ( -4.562 0.251 0.000) 4.569 3.923 ( 4.562 -0.251 0.000) 4.569 3.923 ( 4.562 0.251 0.000) 4.569 4.202 ( -1.345 -0.818 0.000) 1.574 4.202 ( 1.345 -0.818 0.000) 1.574 4.202 ( -1.345 0.818 0.000) 1.574 4.202 ( 1.345 0.818 0.000) 1.574 4.310 ( -2.357 -0.973 0.000) 2.550 4.310 ( -2.357 0.973 0.000) 2.550 4.310 ( 2.357 -0.973 0.000) 2.550 4.310 ( 2.357 0.973 0.000) 2.550 5.170 ( -7.988 -10.334 0.000) 13.061 5.170 ( 7.988 -10.334 0.000) 13.061 5.170 ( -7.988 10.334 0.000) 13.061 5.170 ( 7.988 10.334 0.000) 13.061 11.241 ( -2.975 -4.337 0.000) 5.259 11.241 ( 2.975 -4.337 0.000) 5.259 11.241 ( -2.975 4.337 0.000) 5.259 11.241 ( 2.975 4.337 0.000) 5.259 11.602 ( -6.288 -0.689 0.000) 6.326 11.602 ( -6.288 0.689 0.000) 6.326 11.602 ( 6.288 -0.689 0.000) 6.326 11.602 ( 6.288 0.689 0.000) 6.326 15.524 ( -0.270 -0.975 0.000) 1.011 15.524 ( 0.270 -0.975 0.000) 1.011 15.524 ( -0.270 0.975 0.000) 1.011 15.524 ( 0.270 0.975 0.000) 1.011 15.737 ( -0.661 -1.175 0.000) 1.349 15.737 ( 0.661 -1.175 0.000) 1.349 15.737 ( -0.661 1.175 0.000) 1.349 15.737 ( 0.661 1.175 0.000) 1.349 15.897 ( -1.884 -0.423 0.000) 1.931 15.897 ( -1.884 0.423 0.000) 1.931 15.897 ( 1.884 -0.423 0.000) 1.931 15.897 ( 1.884 0.423 0.000) 1.931 25.965 ( -0.005 -0.144 0.000) 0.144 25.965 ( 0.005 -0.144 0.000) 0.144 25.965 ( -0.005 0.144 0.000) 0.144 25.965 ( 0.005 0.144 0.000) 0.144 28.288 ( -6.277 -2.691 0.000) 6.829 28.288 ( -6.277 2.691 0.000) 6.829 28.288 ( 6.277 -2.691 0.000) 6.829 28.288 ( 6.277 2.691 0.000) 6.829 28.556 ( -0.109 -2.699 0.000) 2.701 28.556 ( 0.109 -2.699 0.000) 2.701 28.556 ( -0.109 2.699 0.000) 2.701 28.556 ( 0.109 2.699 0.000) 2.701 29.720 ( -5.569 -5.001 0.000) 7.485 29.720 ( 5.569 -5.001 0.000) 7.485 29.720 ( -5.569 5.001 0.000) 7.485 29.720 ( 5.569 5.001 0.000) 7.485 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 0.000 16.013) 16.013 0.324 ( 0.000 0.000 16.729) 16.729 0.590 ( 0.000 0.000 29.827) 29.827 0.821 ( 0.000 0.000 2.007) 2.007 1.021 ( 0.000 0.000 -6.817) 6.817 1.228 ( 0.000 0.000 2.350) 2.350 1.242 ( 0.000 0.000 -5.246) 5.246 1.250 ( 0.000 0.000 -3.700) 3.700 1.266 ( 0.000 0.000 0.999) 0.999 1.327 ( 0.000 0.000 -5.590) 5.590 1.422 ( 0.000 0.000 -1.871) 1.871 1.484 ( 0.000 0.000 -3.721) 3.721 1.500 ( 0.000 0.000 -1.725) 1.725 1.520 ( 0.000 0.000 0.179) 0.179 1.583 ( 0.000 0.000 1.096) 1.096 1.784 ( 0.000 0.000 2.750) 2.750 1.823 ( 0.000 0.000 0.783) 0.783 1.834 ( 0.000 0.000 -2.589) 2.589 1.855 ( 0.000 0.000 -2.892) 2.892 1.868 ( 0.000 0.000 2.768) 2.768 1.943 ( 0.000 0.000 3.015) 3.015 1.963 ( 0.000 0.000 -4.353) 4.353 2.034 ( 0.000 0.000 3.595) 3.595 2.049 ( 0.000 0.000 0.639) 0.639 2.053 ( 0.000 0.000 -4.233) 4.233 2.192 ( 0.000 0.000 1.900) 1.900 2.200 ( 0.000 0.000 0.858) 0.858 2.221 ( 0.000 0.000 -2.563) 2.563 2.230 ( 0.000 0.000 -0.137) 0.137 2.264 ( 0.000 0.000 -0.003) 0.003 2.366 ( 0.000 0.000 2.895) 2.895 2.369 ( 0.000 0.000 -0.064) 0.064 2.401 ( 0.000 0.000 1.180) 1.180 2.451 ( 0.000 0.000 6.848) 6.848 2.510 ( 0.000 0.000 0.733) 0.733 2.535 ( 0.000 0.000 2.026) 2.026 2.637 ( 0.000 0.000 -0.339) 0.339 2.686 ( 0.000 0.000 1.645) 1.645 2.757 ( 0.000 0.000 -4.736) 4.736 2.914 ( 0.000 0.000 2.117) 2.117 3.088 ( 0.000 0.000 6.570) 6.570 3.248 ( 0.000 0.000 -1.742) 1.742 3.371 ( 0.000 0.000 0.059) 0.059 3.773 ( 0.000 0.000 -5.802) 5.802 3.796 ( 0.000 0.000 2.230) 2.230 3.900 ( 0.000 0.000 0.349) 0.349 3.917 ( 0.000 0.000 0.562) 0.562 3.967 ( 0.000 0.000 0.721) 0.721 3.984 ( 0.000 0.000 -0.991) 0.991 4.099 ( 0.000 0.000 0.043) 0.043 4.214 ( 0.000 0.000 -0.746) 0.746 4.260 ( 0.000 0.000 -0.637) 0.637 4.269 ( 0.000 0.000 -0.770) 0.770 4.296 ( 0.000 0.000 0.380) 0.380 4.385 ( 0.000 0.000 -2.224) 2.224 4.635 ( 0.000 0.000 -2.077) 2.077 4.850 ( 0.000 0.000 -1.559) 1.559 4.864 ( 0.000 0.000 -0.162) 0.162 4.880 ( 0.000 0.000 -6.975) 6.975 5.542 ( 0.000 0.000 -6.625) 6.625 11.121 ( 0.000 0.000 1.598) 1.598 11.196 ( 0.000 0.000 -2.122) 2.122 11.230 ( 0.000 0.000 -1.971) 1.971 11.354 ( 0.000 0.000 -0.008) 0.008 11.370 ( 0.000 0.000 -0.124) 0.124 11.596 ( 0.000 0.000 -3.299) 3.299 11.607 ( 0.000 0.000 0.174) 0.174 11.669 ( 0.000 0.000 -0.454) 0.454 15.544 ( 0.000 0.000 -0.468) 0.468 15.594 ( 0.000 0.000 0.122) 0.122 15.622 ( 0.000 0.000 0.038) 0.038 15.648 ( 0.000 0.000 1.836) 1.836 15.672 ( 0.000 0.000 0.643) 0.643 15.701 ( 0.000 0.000 1.946) 1.946 15.708 ( 0.000 0.000 -0.072) 0.072 15.727 ( 0.000 0.000 1.802) 1.802 15.732 ( 0.000 0.000 -1.413) 1.413 15.851 ( 0.000 0.000 2.662) 2.662 16.000 ( 0.000 0.000 -0.667) 0.667 16.058 ( 0.000 0.000 -1.023) 1.023 25.966 ( 0.000 0.000 0.145) 0.145 25.969 ( 0.000 0.000 0.079) 0.079 25.971 ( 0.000 0.000 0.579) 0.579 25.976 ( 0.000 0.000 0.306) 0.306 28.071 ( 0.000 0.000 1.983) 1.983 28.127 ( 0.000 0.000 0.921) 0.921 28.497 ( 0.000 0.000 1.393) 1.393 28.581 ( 0.000 0.000 -2.785) 2.785 28.625 ( 0.000 0.000 -0.830) 0.830 28.738 ( 0.000 0.000 -0.429) 0.429 28.890 ( 0.000 0.000 -2.166) 2.166 29.001 ( 0.000 0.000 -0.677) 0.677 29.007 ( 0.000 0.000 -0.949) 0.949 29.291 ( 0.000 0.000 1.983) 1.983 29.472 ( 0.000 0.000 -4.893) 4.893 29.780 ( 0.000 0.000 -3.405) 3.405 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 12.357 0.000 7.256) 14.330 0.496 ( 14.040 0.000 9.928) 17.195 0.836 ( 1.525 0.000 0.907) 1.775 0.925 ( 22.691 0.000 20.426) 30.531 0.983 ( -3.451 0.000 -5.223) 6.260 1.044 ( -13.956 0.000 -1.264) 14.013 1.134 ( -9.347 0.000 2.534) 9.684 1.268 ( 2.645 0.000 -4.756) 5.442 1.339 ( 3.811 0.000 -0.011) 3.811 1.358 ( 0.314 0.000 -6.207) 6.215 1.411 ( -1.549 0.000 -1.913) 2.462 1.443 ( -0.835 0.000 -1.207) 1.468 1.517 ( -0.867 0.000 -1.929) 2.115 1.531 ( 3.345 0.000 -1.533) 3.680 1.681 ( 6.258 0.000 -0.313) 6.266 1.735 ( -2.872 0.000 3.930) 4.867 1.752 ( -5.284 0.000 -0.077) 5.285 1.773 ( -4.963 0.000 0.971) 5.057 1.823 ( -5.165 0.000 3.623) 6.309 1.890 ( 3.017 0.000 -2.525) 3.934 1.957 ( -8.358 0.000 2.187) 8.639 1.974 ( -0.002 0.000 0.144) 0.144 2.029 ( 3.180 0.000 -3.032) 4.394 2.054 ( 2.811 0.000 1.586) 3.228 2.086 ( 1.911 0.000 -2.263) 2.962 2.146 ( -0.801 0.000 1.302) 1.529 2.171 ( -2.057 0.000 -0.066) 2.058 2.232 ( 1.483 0.000 -1.797) 2.330 2.238 ( -2.649 0.000 3.505) 4.393 2.306 ( -0.754 0.000 1.566) 1.738 2.312 ( 0.567 0.000 0.434) 0.714 2.346 ( 0.621 0.000 0.787) 1.002 2.377 ( -2.632 0.000 0.933) 2.793 2.408 ( -0.091 0.000 2.285) 2.286 2.521 ( 1.085 0.000 0.531) 1.208 2.545 ( 0.536 0.000 1.526) 1.617 2.641 ( 1.329 0.000 1.119) 1.737 2.716 ( 1.140 0.000 -0.691) 1.333 2.843 ( 4.654 0.000 -4.141) 6.230 2.943 ( 3.412 0.000 -0.068) 3.412 3.150 ( 2.699 0.000 -0.402) 2.729 3.257 ( -0.729 0.000 0.129) 0.740 3.381 ( 1.543 0.000 0.968) 1.822 3.563 ( -9.185 0.000 6.037) 10.992 3.847 ( 2.792 0.000 -1.451) 3.147 3.900 ( -0.010 0.000 0.262) 0.262 3.921 ( 2.111 0.000 1.195) 2.426 3.924 ( -1.658 0.000 -0.020) 1.658 4.048 ( 3.312 0.000 0.315) 3.327 4.142 ( -2.964 0.000 -1.029) 3.137 4.169 ( -2.990 0.000 0.365) 3.012 4.183 ( -5.333 0.000 1.346) 5.500 4.314 ( 4.184 0.000 -2.040) 4.655 4.351 ( 3.286 0.000 -0.588) 3.338 4.418 ( 2.775 0.000 -0.988) 2.946 4.617 ( -8.394 0.000 1.318) 8.497 4.631 ( 0.092 0.000 -2.316) 2.318 4.813 ( -6.014 0.000 -6.263) 8.683 5.173 ( 14.788 0.000 -5.085) 15.638 5.574 ( -1.933 0.000 -12.796) 12.941 11.104 ( -0.656 0.000 0.571) 0.870 11.137 ( -2.500 0.000 -1.430) 2.881 11.328 ( 6.091 0.000 -2.580) 6.615 11.388 ( 3.222 0.000 0.061) 3.223 11.420 ( 4.358 0.000 -0.254) 4.365 11.559 ( -3.640 0.000 -3.351) 4.948 11.568 ( -3.584 0.000 0.182) 3.589 11.630 ( -3.690 0.000 -0.461) 3.719 15.539 ( -0.041 0.000 -0.045) 0.061 15.568 ( -1.245 0.000 0.785) 1.472 15.623 ( 0.141 0.000 0.249) 0.287 15.649 ( 0.205 0.000 1.743) 1.755 15.656 ( -1.660 0.000 1.187) 2.041 15.671 ( -0.799 0.000 1.793) 1.963 15.732 ( 2.196 0.000 0.023) 2.196 15.786 ( 4.599 0.000 0.346) 4.612 15.802 ( 0.411 0.000 -0.428) 0.594 15.877 ( 3.348 0.000 -0.016) 3.348 15.968 ( -3.004 0.000 -0.530) 3.050 16.010 ( -3.205 0.000 1.333) 3.471 25.966 ( -0.045 0.000 0.168) 0.174 25.968 ( -0.145 0.000 0.389) 0.415 25.972 ( 0.121 0.000 0.187) 0.223 25.976 ( -0.011 0.000 0.284) 0.284 28.132 ( 5.573 0.000 1.674) 5.819 28.274 ( 7.225 0.000 -6.339) 9.611 28.444 ( -4.110 0.000 0.457) 4.135 28.522 ( -3.950 0.000 -3.039) 4.984 28.676 ( 3.855 0.000 0.293) 3.866 28.745 ( 0.708 0.000 -0.459) 0.844 28.827 ( -3.527 0.000 -1.112) 3.698 28.912 ( -6.701 0.000 -0.190) 6.704 29.114 ( 7.674 0.000 -2.302) 8.012 29.382 ( 6.758 0.000 1.390) 6.899 29.418 ( -5.036 0.000 -4.530) 6.774 29.662 ( -7.154 0.000 2.441) 7.559 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -16.886 0.000 -0.232) 16.887 0.715 ( 16.886 0.000 -0.232) 16.887 0.796 ( -11.870 0.000 4.719) 12.774 0.796 ( 11.870 0.000 4.719) 12.774 0.939 ( -4.147 0.000 -2.043) 4.623 0.939 ( 4.147 0.000 -2.043) 4.623 1.323 ( -9.534 0.000 5.229) 10.874 1.323 ( 9.534 0.000 5.229) 10.874 1.325 ( -2.487 0.000 -4.573) 5.206 1.325 ( 2.487 0.000 -4.573) 5.206 1.484 ( -2.451 0.000 -2.798) 3.720 1.484 ( 2.451 0.000 -2.798) 3.720 1.506 ( -16.457 0.000 6.454) 17.678 1.506 ( 16.457 0.000 6.454) 17.678 1.625 ( -5.810 0.000 -0.000) 5.810 1.625 ( 5.810 0.000 -0.000) 5.810 1.705 ( -0.810 0.000 3.046) 3.152 1.705 ( 0.810 0.000 3.046) 3.152 1.837 ( -5.530 0.000 -1.107) 5.640 1.837 ( 5.530 0.000 -1.107) 5.640 1.944 ( -2.232 0.000 -1.150) 2.511 1.944 ( 2.232 0.000 -1.150) 2.511 2.083 ( -1.836 0.000 -1.318) 2.260 2.083 ( 1.836 0.000 -1.318) 2.260 2.121 ( -2.911 0.000 -0.055) 2.912 2.121 ( 2.911 0.000 -0.055) 2.912 2.172 ( -2.453 0.000 3.633) 4.383 2.172 ( 2.453 0.000 3.633) 4.383 2.273 ( -2.348 0.000 -0.926) 2.524 2.273 ( 2.348 0.000 -0.926) 2.524 2.336 ( -1.951 0.000 -1.540) 2.485 2.336 ( 1.951 0.000 -1.540) 2.485 2.390 ( -1.690 0.000 2.691) 3.178 2.390 ( 1.690 0.000 2.691) 3.178 2.544 ( -0.755 0.000 0.827) 1.120 2.544 ( 0.755 0.000 0.827) 1.120 2.691 ( -2.776 0.000 -0.692) 2.861 2.691 ( 2.776 0.000 -0.692) 2.861 2.954 ( -4.351 0.000 -2.368) 4.953 2.954 ( 4.351 0.000 -2.368) 4.953 3.202 ( -3.424 0.000 -1.501) 3.739 3.202 ( 3.424 0.000 -1.501) 3.739 3.437 ( -3.854 0.000 4.255) 5.741 3.437 ( 3.854 0.000 4.255) 5.741 3.903 ( -0.458 0.000 0.093) 0.467 3.903 ( 0.458 0.000 0.093) 0.467 3.921 ( -3.516 0.000 -2.780) 4.482 3.921 ( 3.516 0.000 -2.780) 4.482 4.095 ( -2.380 0.000 4.595) 5.175 4.095 ( 2.380 0.000 4.595) 5.175 4.110 ( -2.802 0.000 0.778) 2.908 4.110 ( 2.802 0.000 0.778) 2.908 4.385 ( -1.022 0.000 -2.002) 2.247 4.385 ( 1.022 0.000 -2.002) 2.247 4.492 ( -4.440 0.000 0.437) 4.462 4.492 ( 4.440 0.000 0.437) 4.462 4.679 ( -5.330 0.000 -4.098) 6.723 4.679 ( 5.330 0.000 -4.098) 6.723 5.438 ( -10.398 0.000 -9.381) 14.004 5.438 ( 10.398 0.000 -9.381) 14.004 11.105 ( -0.746 0.000 -0.765) 1.068 11.105 ( 0.746 0.000 -0.765) 1.068 11.456 ( -5.963 0.000 -3.065) 6.705 11.456 ( 5.963 0.000 -3.065) 6.705 11.475 ( -4.801 0.000 0.118) 4.802 11.475 ( 4.801 0.000 0.118) 4.802 11.529 ( -5.595 0.000 -0.383) 5.608 11.529 ( 5.595 0.000 -0.383) 5.608 15.546 ( -0.776 0.000 0.291) 0.829 15.546 ( 0.776 0.000 0.291) 0.829 15.632 ( -0.742 0.000 0.788) 1.082 15.632 ( 0.742 0.000 0.788) 1.082 15.657 ( -0.569 0.000 1.871) 1.955 15.657 ( 0.569 0.000 1.871) 1.955 15.777 ( -2.012 0.000 0.397) 2.051 15.777 ( 2.012 0.000 0.397) 2.051 15.885 ( -4.721 0.000 -0.159) 4.723 15.885 ( 4.721 0.000 -0.159) 4.723 15.946 ( -3.056 0.000 0.648) 3.124 15.946 ( 3.056 0.000 0.648) 3.124 25.966 ( -0.054 0.000 0.271) 0.276 25.966 ( 0.054 0.000 0.271) 0.276 25.974 ( -0.110 0.000 0.206) 0.233 25.974 ( 0.110 0.000 0.206) 0.233 28.269 ( -6.513 0.000 0.742) 6.555 28.269 ( 6.513 0.000 0.742) 6.555 28.440 ( -3.758 0.000 -4.652) 5.980 28.440 ( 3.758 0.000 -4.652) 5.980 28.771 ( -1.918 0.000 -0.602) 2.010 28.771 ( 1.918 0.000 -0.602) 2.010 28.777 ( -5.876 0.000 0.425) 5.891 28.777 ( 5.876 0.000 0.425) 5.891 29.280 ( -7.897 0.000 -3.582) 8.671 29.280 ( 7.897 0.000 -3.582) 8.671 29.523 ( -6.645 0.000 1.807) 6.886 29.523 ( 6.645 0.000 1.807) 6.886 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 9.811 8.946) 13.277 0.473 ( 0.000 13.018 10.738) 16.875 0.767 ( 0.000 8.598 9.566) 12.862 0.916 ( 0.000 12.479 13.077) 18.076 1.035 ( 0.000 1.015 -5.948) 6.034 1.201 ( 0.000 -2.806 0.598) 2.869 1.238 ( 0.000 -1.700 -0.868) 1.909 1.241 ( 0.000 0.341 -3.210) 3.228 1.279 ( 0.000 2.428 -2.502) 3.486 1.313 ( 0.000 -2.270 -2.095) 3.089 1.409 ( 0.000 -2.084 -2.799) 3.489 1.485 ( 0.000 -1.633 -1.792) 2.424 1.510 ( 0.000 0.764 -2.047) 2.185 1.535 ( 0.000 4.172 -2.976) 5.124 1.614 ( 0.000 2.156 -0.425) 2.197 1.672 ( 0.000 -4.452 3.775) 5.837 1.806 ( 0.000 -4.435 -0.110) 4.436 1.813 ( 0.000 -3.853 1.839) 4.269 1.834 ( 0.000 -2.909 -0.836) 3.027 1.942 ( 0.000 4.060 -0.521) 4.093 1.960 ( 0.000 -0.445 -3.113) 3.144 1.987 ( 0.000 1.954 2.856) 3.460 1.990 ( 0.000 -1.356 -3.271) 3.541 2.045 ( 0.000 2.614 -0.539) 2.669 2.082 ( 0.000 1.257 -3.920) 4.117 2.181 ( 0.000 -3.380 -2.897) 4.452 2.184 ( 0.000 1.553 0.722) 1.713 2.202 ( 0.000 -0.481 2.211) 2.263 2.273 ( 0.000 -0.367 1.633) 1.674 2.316 ( 0.000 7.051 0.196) 7.054 2.356 ( 0.000 1.873 2.947) 3.491 2.394 ( 0.000 -0.424 0.735) 0.848 2.442 ( 0.000 3.641 1.349) 3.883 2.495 ( 0.000 -1.109 1.030) 1.514 2.522 ( 0.000 4.005 0.866) 4.098 2.642 ( 0.000 9.066 1.912) 9.266 2.685 ( 0.000 4.650 -0.118) 4.652 2.716 ( 0.000 3.972 1.998) 4.447 2.779 ( 0.000 -0.255 -1.708) 1.727 2.877 ( 0.000 -1.792 2.318) 2.930 3.094 ( 0.000 0.752 5.324) 5.377 3.223 ( 0.000 -2.022 -1.541) 2.542 3.365 ( 0.000 -0.660 0.764) 1.009 3.551 ( 0.000 -10.039 7.060) 12.273 3.787 ( 0.000 -0.709 1.925) 2.051 3.850 ( 0.000 -1.149 1.562) 1.939 3.971 ( 0.000 -0.195 -1.184) 1.200 3.985 ( 0.000 1.599 0.236) 1.616 4.101 ( 0.000 5.180 -5.928) 7.872 4.106 ( 0.000 0.451 -0.880) 0.989 4.203 ( 0.000 -1.803 -0.710) 1.937 4.227 ( 0.000 -0.290 0.565) 0.635 4.280 ( 0.000 -0.913 1.881) 2.091 4.304 ( 0.000 1.688 -0.294) 1.713 4.361 ( 0.000 -2.631 -2.315) 3.505 4.581 ( 0.000 -5.034 -0.454) 5.055 4.870 ( 0.000 1.469 -3.396) 3.700 4.878 ( 0.000 1.298 -1.484) 1.972 4.945 ( 0.000 6.579 -7.103) 9.681 5.548 ( 0.000 -1.612 -10.011) 10.140 11.136 ( 0.000 2.383 0.595) 2.456 11.185 ( 0.000 -1.071 -1.817) 2.109 11.210 ( 0.000 -1.836 -1.557) 2.407 11.356 ( 0.000 0.124 -0.011) 0.125 11.371 ( 0.000 -0.053 -0.188) 0.196 11.561 ( 0.000 -3.659 -3.163) 4.836 11.638 ( 0.000 2.859 -0.410) 2.888 11.686 ( 0.000 1.566 -0.828) 1.771 15.542 ( 0.000 0.129 -0.286) 0.314 15.581 ( 0.000 -0.414 0.845) 0.941 15.593 ( 0.000 -0.117 0.128) 0.173 15.652 ( 0.000 0.099 1.370) 1.373 15.667 ( 0.000 -2.472 -0.770) 2.589 15.675 ( 0.000 -0.109 0.937) 0.943 15.680 ( 0.000 -0.867 0.995) 1.320 15.753 ( 0.000 0.752 0.389) 0.847 15.844 ( 0.000 -0.413 1.569) 1.622 15.856 ( 0.000 5.587 -1.373) 5.753 16.002 ( 0.000 0.138 -0.163) 0.214 16.033 ( 0.000 -2.122 0.952) 2.326 25.966 ( 0.000 -0.037 0.144) 0.149 25.969 ( 0.000 -0.061 0.081) 0.101 25.970 ( 0.000 -0.034 0.558) 0.559 25.975 ( 0.000 -0.095 0.325) 0.339 28.074 ( 0.000 0.363 1.943) 1.977 28.123 ( 0.000 -0.391 1.075) 1.144 28.478 ( 0.000 -1.696 1.153) 2.051 28.557 ( 0.000 -2.441 -3.218) 4.039 28.570 ( 0.000 -7.797 7.753) 10.995 28.603 ( 0.000 -2.009 -0.430) 2.055 28.793 ( 0.000 -9.498 2.299) 9.772 28.800 ( 0.000 -7.679 0.686) 7.710 29.246 ( 0.000 11.940 -4.479) 12.753 29.361 ( 0.000 6.153 -3.707) 7.183 29.559 ( 0.000 7.832 -2.625) 8.260 29.921 ( 0.000 5.693 -10.740) 12.155 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 7.849 4.505 10.928) 14.189 0.540 ( 11.140 9.937 5.741) 15.994 0.847 ( 2.351 1.732 0.791) 3.025 0.979 ( -5.225 -1.005 -2.444) 5.855 1.049 ( -11.135 1.244 -1.596) 11.317 1.083 ( 13.573 10.796 13.584) 22.030 1.138 ( -7.853 1.272 1.713) 8.137 1.271 ( 2.296 -0.729 -2.320) 3.345 1.327 ( 4.267 -0.953 -2.697) 5.137 1.349 ( 2.978 0.247 -1.931) 3.558 1.402 ( -0.431 -2.144 -1.991) 2.957 1.456 ( -1.772 0.926 -1.173) 2.318 1.494 ( -0.929 -1.367 -2.960) 3.390 1.574 ( 2.480 4.016 -3.205) 5.705 1.643 ( -1.891 -2.415 3.137) 4.388 1.688 ( 2.567 -1.341 0.031) 2.897 1.755 ( -1.977 -0.572 0.696) 2.173 1.766 ( -2.043 -0.513 0.440) 2.152 1.850 ( 1.194 -2.487 2.336) 3.615 1.921 ( -2.744 2.871 -0.435) 3.995 1.950 ( -4.717 0.966 1.742) 5.120 1.979 ( -0.869 -0.006 -1.727) 1.934 2.039 ( 2.040 0.708 -1.721) 2.761 2.062 ( 2.123 1.197 -1.668) 2.953 2.103 ( 2.047 1.151 -3.984) 4.625 2.133 ( -3.293 2.017 0.801) 3.944 2.192 ( 0.258 0.635 1.999) 2.113 2.215 ( 2.289 -1.859 0.251) 2.960 2.291 ( 1.327 -0.220 0.818) 1.574 2.321 ( -1.615 4.730 2.169) 5.449 2.349 ( -2.396 -1.483 1.094) 3.023 2.360 ( -2.321 3.540 0.503) 4.263 2.395 ( 0.722 6.078 1.971) 6.431 2.483 ( -0.525 3.825 2.195) 4.441 2.560 ( 1.425 1.541 0.932) 2.297 2.589 ( -0.869 7.471 1.128) 7.605 2.646 ( -0.103 1.169 1.128) 1.628 2.742 ( -0.340 2.444 -1.418) 2.846 2.812 ( 2.847 -3.913 -0.470) 4.862 2.932 ( 2.975 -0.623 -0.543) 3.088 3.147 ( 2.770 -0.035 0.204) 2.778 3.236 ( 0.262 -1.789 0.703) 1.940 3.361 ( 0.268 -1.710 1.241) 2.130 3.481 ( -4.952 -5.907 6.503) 10.085 3.823 ( 3.276 -0.778 0.744) 3.448 3.879 ( 2.156 -1.168 0.746) 2.562 3.933 ( -1.161 1.153 -0.212) 1.650 4.017 ( -0.803 4.409 -1.893) 4.865 4.072 ( 1.286 2.510 -0.277) 2.833 4.110 ( -2.360 -2.154 -0.683) 3.267 4.163 ( -3.122 0.412 0.279) 3.162 4.213 ( -2.223 1.769 1.983) 3.464 4.323 ( 2.981 0.172 -1.238) 3.232 4.327 ( 3.168 -1.575 0.236) 3.546 4.390 ( 2.424 -2.684 -1.036) 3.762 4.543 ( -3.643 -4.679 0.468) 5.948 4.711 ( -2.954 5.393 -2.384) 6.595 4.877 ( -5.894 6.457 -6.755) 11.048 5.145 ( 13.064 -2.842 -5.587) 14.490 5.523 ( -3.595 -4.846 -11.275) 12.788 11.127 ( -0.651 2.455 -0.017) 2.540 11.137 ( -1.770 0.091 -1.239) 2.163 11.296 ( 5.327 -2.963 -2.062) 6.435 11.404 ( 3.536 0.752 -0.587) 3.663 11.413 ( 3.786 -0.399 -0.363) 3.824 11.534 ( -2.124 -2.436 -3.154) 4.516 11.599 ( -3.546 2.879 -0.470) 4.591 11.649 ( -3.516 1.669 -0.927) 4.001 15.531 ( -0.298 -0.618 0.524) 0.863 15.565 ( -1.232 -0.098 0.948) 1.558 15.586 ( -0.398 -1.518 0.722) 1.728 15.617 ( -1.752 -1.923 1.054) 2.806 15.670 ( 0.874 0.806 0.990) 1.548 15.696 ( 0.525 0.768 0.555) 1.084 15.733 ( 2.218 -0.907 -0.307) 2.416 15.770 ( 2.008 -0.180 1.121) 2.307 15.831 ( 0.125 1.263 0.321) 1.309 15.890 ( 2.103 1.330 -0.345) 2.512 15.970 ( -2.956 0.121 -0.065) 2.959 15.993 ( -2.808 -1.523 1.787) 3.660 25.965 ( -0.037 -0.024 0.168) 0.173 25.968 ( -0.137 -0.016 0.363) 0.389 25.971 ( 0.097 -0.094 0.185) 0.229 25.974 ( -0.026 -0.115 0.286) 0.309 28.135 ( 5.461 0.298 1.671) 5.718 28.249 ( 7.932 -2.311 -4.107) 9.226 28.421 ( -4.410 -1.950 1.120) 4.951 28.500 ( -3.735 -2.179 -2.373) 4.932 28.603 ( 2.591 -6.122 4.377) 7.959 28.662 ( 3.560 -4.107 -0.023) 5.435 28.729 ( -3.337 -7.433 2.031) 8.397 28.808 ( -1.926 -7.798 1.002) 8.095 29.260 ( 2.976 10.789 -4.073) 11.910 29.430 ( 3.215 5.364 -4.903) 7.947 29.524 ( -1.516 8.191 -1.240) 8.422 29.791 ( -9.260 7.567 -4.839) 12.900 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -13.404 -1.029 4.827) 14.284 0.717 ( 13.404 -1.029 4.827) 14.284 0.811 ( -11.530 3.825 2.285) 12.360 0.811 ( 11.530 3.825 2.285) 12.360 0.960 ( -4.951 1.823 -1.193) 5.409 0.960 ( 4.951 1.823 -1.193) 5.409 1.292 ( -2.257 -1.871 0.636) 2.999 1.292 ( 2.257 -1.871 0.636) 2.999 1.378 ( -1.446 0.998 -2.712) 3.232 1.378 ( 1.446 0.998 -2.712) 3.232 1.458 ( -0.941 -1.572 -2.091) 2.780 1.458 ( 0.941 -1.572 -2.091) 2.780 1.531 ( -8.824 2.133 2.794) 9.498 1.531 ( 8.824 2.133 2.794) 9.498 1.660 ( -5.565 3.915 0.304) 6.811 1.660 ( 5.565 3.915 0.304) 6.811 1.732 ( -5.830 3.251 3.995) 7.779 1.732 ( 5.830 3.251 3.995) 7.779 1.843 ( -3.520 0.317 -1.609) 3.883 1.843 ( 3.520 0.317 -1.609) 3.883 1.937 ( -1.947 -0.767 1.636) 2.656 1.937 ( 1.947 -0.767 1.636) 2.656 2.071 ( -0.904 0.216 -0.721) 1.177 2.071 ( 0.904 0.216 -0.721) 1.177 2.109 ( -0.490 0.561 -2.241) 2.361 2.109 ( 0.490 0.561 -2.241) 2.361 2.234 ( -2.082 2.092 1.113) 3.155 2.234 ( 2.082 2.092 1.113) 3.155 2.292 ( -1.931 1.652 1.484) 2.943 2.292 ( 1.931 1.652 1.484) 2.943 2.325 ( -1.081 -0.232 -0.145) 1.115 2.325 ( 1.081 -0.232 -0.145) 1.115 2.452 ( -2.510 5.866 2.793) 6.965 2.452 ( 2.510 5.866 2.793) 6.965 2.580 ( -0.843 3.564 0.477) 3.694 2.580 ( 0.843 3.564 0.477) 3.694 2.692 ( -3.273 0.368 -1.138) 3.484 2.692 ( 3.273 0.368 -1.138) 3.484 2.915 ( -4.933 -3.997 -1.278) 6.477 2.915 ( 4.933 -3.997 -1.278) 6.477 3.202 ( -2.924 0.096 -0.698) 3.008 3.202 ( 2.924 0.096 -0.698) 3.008 3.396 ( -2.989 -3.712 4.332) 6.440 3.396 ( 2.989 -3.712 4.332) 6.440 3.895 ( -2.027 0.074 -0.804) 2.182 3.895 ( 2.027 0.074 -0.804) 2.182 3.948 ( -4.097 0.769 -0.800) 4.245 3.948 ( 4.097 0.769 -0.800) 4.245 4.085 ( -2.853 1.104 1.312) 3.328 4.085 ( 2.853 1.104 1.312) 3.328 4.155 ( -2.877 3.136 2.923) 5.163 4.155 ( 2.877 3.136 2.923) 5.163 4.368 ( -0.197 -1.832 -1.351) 2.285 4.368 ( 0.197 -1.832 -1.351) 2.285 4.458 ( -4.036 -3.154 0.385) 5.137 4.458 ( 4.036 -3.154 0.385) 5.137 4.745 ( -5.416 6.447 -4.957) 9.771 4.745 ( 5.416 6.447 -4.957) 9.771 5.384 ( -9.597 -5.294 -9.240) 14.335 5.384 ( 9.597 -5.294 -9.240) 14.335 11.119 ( -0.100 1.519 -0.732) 1.690 11.119 ( 0.100 1.519 -0.732) 1.690 11.403 ( -4.303 -4.189 -1.977) 6.322 11.403 ( 4.303 -4.189 -1.977) 6.322 11.507 ( -4.959 2.576 -0.713) 5.633 11.507 ( 4.959 2.576 -0.713) 5.633 11.556 ( -4.615 1.770 -1.356) 5.125 11.556 ( 4.615 1.770 -1.356) 5.125 15.539 ( -0.979 -0.730 0.681) 1.399 15.539 ( 0.979 -0.730 0.681) 1.399 15.591 ( -0.815 -2.220 1.433) 2.765 15.591 ( 0.815 -2.220 1.433) 2.765 15.689 ( -0.845 1.635 0.798) 2.006 15.689 ( 0.845 1.635 0.798) 2.006 15.772 ( -1.522 -0.548 0.396) 1.665 15.772 ( 1.522 -0.548 0.396) 1.665 15.888 ( -4.114 0.254 -0.082) 4.123 15.888 ( 4.114 0.254 -0.082) 4.123 15.940 ( -2.234 -0.662 1.094) 2.574 15.940 ( 2.234 -0.662 1.094) 2.574 25.965 ( -0.055 -0.011 0.257) 0.263 25.965 ( 0.055 -0.011 0.257) 0.263 25.973 ( -0.102 -0.126 0.196) 0.254 25.973 ( 0.102 -0.126 0.196) 0.254 28.268 ( -6.336 -0.032 0.898) 6.400 28.268 ( 6.336 -0.032 0.898) 6.400 28.415 ( -4.453 -2.555 -4.025) 6.524 28.415 ( 4.453 -2.555 -4.025) 6.524 28.662 ( -2.991 -6.967 2.980) 8.147 28.662 ( 2.991 -6.967 2.980) 8.147 28.740 ( -3.839 -4.891 0.299) 6.225 28.740 ( 3.839 -4.891 0.299) 6.225 29.365 ( -6.097 7.963 -4.063) 10.821 29.365 ( 6.097 7.963 -4.063) 10.821 29.615 ( -7.491 6.786 -1.900) 10.285 29.615 ( 7.491 6.786 -1.900) 10.285 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 14.990 -0.481) 14.998 0.737 ( 0.000 13.773 5.017) 14.658 0.866 ( 0.000 4.258 0.141) 4.260 1.032 ( 0.000 -1.764 -0.137) 1.770 1.109 ( 0.000 -7.525 -4.242) 8.638 1.140 ( 0.000 0.668 6.129) 6.165 1.236 ( 0.000 2.308 -0.069) 2.309 1.263 ( 0.000 2.244 0.186) 2.252 1.300 ( 0.000 6.446 4.959) 8.133 1.305 ( 0.000 -2.333 -4.630) 5.184 1.381 ( 0.000 3.395 -0.607) 3.449 1.431 ( 0.000 -3.385 -0.914) 3.507 1.528 ( 0.000 1.186 -1.048) 1.583 1.604 ( 0.000 0.065 -1.302) 1.303 1.625 ( 0.000 -2.245 -2.465) 3.334 1.644 ( 0.000 -0.354 3.757) 3.774 1.702 ( 0.000 -3.662 2.375) 4.365 1.732 ( 0.000 -4.302 0.448) 4.325 1.801 ( 0.000 1.685 -0.590) 1.786 1.954 ( 0.000 0.281 0.404) 0.492 1.957 ( 0.000 -2.565 -2.306) 3.449 1.976 ( 0.000 -0.557 0.485) 0.738 1.995 ( 0.000 1.025 -6.140) 6.225 2.084 ( 0.000 -3.159 -4.175) 5.236 2.116 ( 0.000 2.351 -2.536) 3.459 2.172 ( 0.000 3.153 2.422) 3.976 2.204 ( 0.000 1.848 1.464) 2.358 2.222 ( 0.000 2.049 0.361) 2.081 2.279 ( 0.000 1.036 2.355) 2.573 2.347 ( 0.000 -2.206 1.179) 2.502 2.399 ( 0.000 2.463 2.241) 3.330 2.420 ( 0.000 -0.431 0.149) 0.456 2.470 ( 0.000 -0.268 1.858) 1.877 2.523 ( 0.000 5.336 1.792) 5.629 2.593 ( 0.000 3.196 2.107) 3.828 2.672 ( 0.000 -8.401 3.359) 9.047 2.784 ( 0.000 4.853 0.146) 4.855 2.788 ( 0.000 5.650 0.258) 5.656 2.826 ( 0.000 6.304 1.711) 6.532 2.909 ( 0.000 2.485 2.137) 3.278 3.124 ( 0.000 2.521 2.576) 3.605 3.194 ( 0.000 -0.960 -0.967) 1.363 3.352 ( 0.000 -0.470 2.249) 2.298 3.427 ( 0.000 -4.538 5.773) 7.343 3.781 ( 0.000 0.257 1.445) 1.467 3.825 ( 0.000 -1.500 1.525) 2.139 3.965 ( 0.000 -0.199 0.023) 0.200 4.003 ( 0.000 -0.605 -0.187) 0.633 4.112 ( 0.000 1.169 -2.278) 2.560 4.157 ( 0.000 1.446 -4.661) 4.880 4.192 ( 0.000 0.832 -0.618) 1.037 4.238 ( 0.000 1.233 1.856) 2.228 4.269 ( 0.000 -0.714 2.302) 2.410 4.293 ( 0.000 -3.942 -2.723) 4.791 4.334 ( 0.000 1.759 0.386) 1.801 4.474 ( 0.000 -5.654 1.501) 5.850 4.894 ( 0.000 0.975 -5.097) 5.190 4.900 ( 0.000 0.814 -3.865) 3.950 5.109 ( 0.000 10.113 -7.505) 12.594 5.465 ( 0.000 -6.871 -9.392) 11.637 11.163 ( 0.000 -0.945 -1.274) 1.586 11.173 ( 0.000 -1.468 -1.097) 1.833 11.216 ( 0.000 5.523 -1.086) 5.629 11.359 ( 0.000 0.208 -0.027) 0.210 11.368 ( 0.000 -0.195 -0.140) 0.239 11.465 ( 0.000 -6.220 -2.769) 6.808 11.695 ( 0.000 2.639 -1.314) 2.948 11.717 ( 0.000 1.341 -1.476) 1.995 15.555 ( 0.000 1.022 -0.523) 1.148 15.588 ( 0.000 -0.487 -0.029) 0.488 15.588 ( 0.000 0.597 0.052) 0.600 15.619 ( 0.000 -1.819 -0.962) 2.058 15.654 ( 0.000 -0.839 0.629) 1.049 15.660 ( 0.000 -0.094 1.042) 1.046 15.690 ( 0.000 1.094 1.124) 1.568 15.748 ( 0.000 -1.205 1.854) 2.211 15.850 ( 0.000 1.217 0.276) 1.248 15.909 ( 0.000 0.363 0.488) 0.608 15.997 ( 0.000 -1.161 1.428) 1.840 16.002 ( 0.000 -0.247 0.557) 0.609 25.965 ( 0.000 -0.005 0.130) 0.130 25.967 ( 0.000 -0.086 0.086) 0.122 25.970 ( 0.000 0.005 0.512) 0.512 25.973 ( 0.000 -0.115 0.385) 0.402 28.084 ( 0.000 0.702 1.860) 1.988 28.113 ( 0.000 -0.665 1.434) 1.581 28.450 ( 0.000 -0.931 1.121) 1.457 28.483 ( 0.000 -2.468 2.379) 3.428 28.520 ( 0.000 -1.051 -0.698) 1.262 28.565 ( 0.000 -1.629 0.091) 1.632 28.648 ( 0.000 -5.715 4.039) 6.998 28.656 ( 0.000 -6.725 2.376) 7.133 29.437 ( 0.000 7.713 -6.661) 10.191 29.477 ( 0.000 5.072 -7.413) 8.982 29.719 ( 0.000 8.356 -2.102) 8.616 29.943 ( 0.000 -2.304 -6.956) 7.328 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 1.016 11.028 3.967) 11.763 0.759 ( 3.918 10.000 4.034) 11.472 0.891 ( -0.664 2.796 -0.026) 2.874 0.938 ( -5.597 -1.784 3.047) 6.618 1.041 ( -6.225 -3.676 -2.181) 7.552 1.163 ( -2.679 0.399 -0.772) 2.816 1.221 ( 1.286 2.058 2.195) 3.273 1.229 ( -1.815 -2.032 0.098) 2.726 1.298 ( 1.692 -1.139 -2.641) 3.337 1.344 ( -0.414 -2.282 -1.395) 2.707 1.412 ( 0.028 -1.506 -0.185) 1.518 1.478 ( 9.298 8.327 3.661) 13.007 1.494 ( -3.012 -0.218 -2.708) 4.056 1.603 ( 0.142 -0.517 3.464) 3.505 1.665 ( 2.026 2.129 0.201) 2.946 1.682 ( 3.953 1.355 -1.869) 4.578 1.748 ( 1.976 -0.902 0.780) 2.308 1.755 ( 3.588 -0.961 -1.109) 3.877 1.796 ( -0.308 -0.082 0.509) 0.601 1.936 ( -2.658 -2.694 -1.788) 4.186 1.950 ( -0.135 1.117 2.143) 2.420 2.004 ( 0.021 2.273 -3.085) 3.832 2.036 ( 3.831 -1.726 -3.349) 5.373 2.090 ( -0.780 2.392 -1.081) 2.738 2.117 ( 2.870 -2.226 -3.827) 5.276 2.175 ( -2.865 1.784 0.708) 3.449 2.199 ( 0.686 1.222 0.456) 1.473 2.217 ( 0.199 1.733 1.244) 2.142 2.293 ( 1.500 0.958 2.819) 3.333 2.318 ( -2.136 -1.624 1.169) 2.927 2.369 ( -0.680 2.121 3.655) 4.280 2.437 ( -3.107 1.776 1.668) 3.948 2.493 ( 3.990 1.410 0.613) 4.276 2.553 ( 1.938 5.752 2.000) 6.391 2.597 ( -0.049 2.179 2.047) 2.990 2.677 ( 0.142 -6.505 1.543) 6.687 2.707 ( -3.400 4.935 0.641) 6.027 2.750 ( -2.170 6.681 1.313) 7.146 2.808 ( -0.800 2.504 -0.421) 2.662 2.912 ( -2.319 -2.230 0.611) 3.274 3.161 ( 2.858 1.611 1.501) 3.608 3.208 ( 1.240 -0.921 0.797) 1.738 3.330 ( -1.720 -1.272 2.119) 3.011 3.385 ( -3.438 -4.226 5.506) 7.746 3.821 ( 3.651 0.425 0.883) 3.780 3.856 ( 2.743 -1.215 0.983) 3.157 3.956 ( -0.534 1.192 0.145) 1.314 4.026 ( -1.971 -2.605 -0.762) 3.354 4.102 ( 0.686 3.062 -1.198) 3.359 4.146 ( 1.104 2.935 -1.533) 3.491 4.184 ( -1.551 1.737 -0.165) 2.335 4.243 ( 0.537 1.383 2.314) 2.749 4.291 ( 1.451 -2.240 0.814) 2.790 4.306 ( 1.230 -2.810 -1.516) 3.421 4.352 ( 1.404 -0.177 0.561) 1.522 4.449 ( -2.355 -4.997 1.701) 5.780 4.827 ( 0.138 6.768 -4.905) 8.360 5.031 ( -3.122 7.134 -8.053) 11.202 5.076 ( 6.337 -2.214 -6.072) 9.051 5.403 ( -5.558 -7.766 -9.701) 13.613 11.146 ( -0.028 0.994 -0.950) 1.375 11.195 ( -1.500 4.533 -0.833) 4.847 11.233 ( 3.763 -3.296 -1.325) 5.174 11.374 ( -0.915 -3.195 -0.623) 3.381 11.428 ( 5.690 0.993 -1.108) 5.881 11.482 ( 2.844 -2.497 -2.431) 4.498 11.655 ( -3.644 2.604 -1.435) 4.703 11.679 ( -3.561 1.252 -1.612) 4.104 15.530 ( -1.167 0.574 0.629) 1.445 15.562 ( -1.871 -0.826 0.574) 2.124 15.568 ( -1.325 -0.086 0.769) 1.534 15.588 ( -1.751 -1.123 0.789) 2.225 15.682 ( 1.934 0.523 0.515) 2.069 15.707 ( 2.137 -0.172 -0.137) 2.148 15.714 ( 2.118 0.002 0.270) 2.135 15.760 ( 0.705 -1.137 1.388) 1.928 15.854 ( 0.697 1.436 0.155) 1.604 15.909 ( 0.056 0.056 0.633) 0.638 15.964 ( -2.464 -1.090 1.624) 3.146 15.969 ( -2.902 -0.265 0.593) 2.974 25.965 ( -0.012 0.018 0.154) 0.155 25.968 ( -0.057 -0.004 0.239) 0.246 25.969 ( -0.006 -0.082 0.268) 0.280 25.972 ( -0.060 -0.143 0.311) 0.348 28.145 ( 5.351 0.807 1.646) 5.657 28.202 ( 7.133 -2.331 -0.226) 7.508 28.395 ( -4.388 -0.496 1.494) 4.662 28.451 ( -3.331 -2.755 -0.683) 4.377 28.538 ( 1.482 -1.030 1.999) 2.693 28.590 ( 1.360 -3.050 0.538) 3.383 28.613 ( -1.331 -4.413 2.995) 5.497 28.668 ( -0.376 -6.462 2.078) 6.798 29.449 ( 2.335 8.525 -5.808) 10.577 29.538 ( 4.301 4.507 -7.132) 9.469 29.673 ( -3.644 7.335 -2.090) 8.453 29.856 ( -7.223 -0.401 -5.833) 9.293 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -8.011 2.634 6.022) 10.362 0.719 ( 8.011 2.634 6.022) 10.362 0.888 ( -5.827 0.404 -0.717) 5.885 0.888 ( 5.827 0.404 -0.717) 5.885 1.018 ( -6.958 5.958 1.591) 9.297 1.018 ( 6.958 5.958 1.591) 9.297 1.243 ( -0.390 -3.252 0.536) 3.319 1.243 ( 0.390 -3.252 0.536) 3.319 1.337 ( -0.957 -2.738 -1.950) 3.495 1.337 ( 0.957 -2.738 -1.950) 3.495 1.413 ( -2.781 -4.042 -0.907) 4.989 1.413 ( 2.781 -4.042 -0.907) 4.989 1.613 ( -2.089 5.797 0.375) 6.173 1.613 ( 2.089 5.797 0.375) 6.173 1.730 ( -2.087 3.010 -1.623) 4.006 1.730 ( 2.087 3.010 -1.623) 4.006 1.782 ( -4.111 -0.086 2.258) 4.691 1.782 ( 4.111 -0.086 2.258) 4.691 1.848 ( -4.773 -0.200 -1.713) 5.075 1.848 ( 4.773 -0.200 -1.713) 5.075 1.961 ( -2.381 4.404 2.010) 5.395 1.961 ( 2.381 4.404 2.010) 5.395 2.089 ( -1.124 0.679 -1.362) 1.892 2.089 ( 1.124 0.679 -1.362) 1.892 2.132 ( -0.388 1.422 -3.354) 3.663 2.132 ( 0.388 1.422 -3.354) 3.663 2.222 ( -2.090 -2.171 0.142) 3.017 2.222 ( 2.090 -2.171 0.142) 3.017 2.309 ( -1.995 1.450 3.178) 4.023 2.309 ( 1.995 1.450 3.178) 4.023 2.364 ( -2.024 2.580 3.608) 4.876 2.364 ( 2.024 2.580 3.608) 4.876 2.550 ( -1.579 3.337 2.153) 4.273 2.550 ( 1.579 3.337 2.153) 4.273 2.642 ( -3.389 1.198 -0.498) 3.629 2.642 ( 3.389 1.198 -0.498) 3.629 2.720 ( -2.166 2.943 -0.131) 3.657 2.720 ( 2.166 2.943 -0.131) 3.657 2.825 ( -4.157 -4.316 0.406) 6.006 2.825 ( 4.157 -4.316 0.406) 6.006 3.214 ( -1.624 1.393 1.093) 2.403 3.214 ( 1.624 1.393 1.093) 2.403 3.321 ( -1.876 -3.892 3.969) 5.867 3.321 ( 1.876 -3.892 3.969) 5.867 3.905 ( -2.145 0.803 -0.602) 2.368 3.905 ( 2.145 0.803 -0.602) 2.368 3.941 ( -2.953 -0.959 0.416) 3.132 3.941 ( 2.953 -0.959 0.416) 3.132 4.135 ( -1.763 3.498 -0.387) 3.937 4.135 ( 1.763 3.498 -0.387) 3.937 4.214 ( -2.788 2.538 3.055) 4.853 4.214 ( 2.788 2.538 3.055) 4.853 4.321 ( -0.565 -2.483 -0.953) 2.718 4.321 ( 0.565 -2.483 -0.953) 2.718 4.390 ( -2.720 -3.672 1.390) 4.776 4.390 ( 2.720 -3.672 1.390) 4.776 4.900 ( -6.201 9.524 -6.831) 13.260 4.900 ( 6.201 9.524 -6.831) 13.260 5.255 ( -8.447 -8.110 -8.951) 14.739 5.255 ( 8.447 -8.110 -8.951) 14.739 11.162 ( -1.402 3.020 -0.778) 3.419 11.162 ( 1.402 3.020 -0.778) 3.419 11.317 ( -3.926 -4.745 -1.353) 6.305 11.317 ( 3.926 -4.745 -1.353) 6.305 11.554 ( -5.880 2.099 -1.635) 6.454 11.554 ( 5.880 2.099 -1.635) 6.454 11.580 ( -5.553 0.682 -1.842) 5.890 11.580 ( 5.553 0.682 -1.842) 5.890 15.529 ( -0.992 -0.064 1.296) 1.634 15.529 ( 0.992 -0.064 1.296) 1.634 15.560 ( -0.624 -1.250 1.223) 1.857 15.560 ( 0.624 -1.250 1.223) 1.857 15.715 ( -0.837 1.202 0.277) 1.491 15.715 ( 0.837 1.202 0.277) 1.491 15.757 ( -1.188 -1.001 0.219) 1.569 15.757 ( 1.188 -1.001 0.219) 1.569 15.895 ( -3.046 0.525 0.305) 3.106 15.895 ( 3.046 0.525 0.305) 3.106 15.924 ( -1.023 -0.924 1.313) 1.904 15.924 ( 1.023 -0.924 1.313) 1.904 25.966 ( -0.067 0.051 0.229) 0.244 25.966 ( 0.067 0.051 0.229) 0.244 25.970 ( -0.093 -0.165 0.190) 0.268 25.970 ( 0.093 -0.165 0.190) 0.268 28.273 ( -6.003 0.683 1.194) 6.158 28.273 ( 6.003 0.683 1.194) 6.158 28.354 ( -5.661 -3.435 -1.107) 6.714 28.354 ( 5.661 -3.435 -1.107) 6.714 28.570 ( -1.578 -2.363 2.820) 4.003 28.570 ( 1.578 -2.363 2.820) 4.003 28.640 ( -1.997 -4.949 0.856) 5.405 28.640 ( 1.997 -4.949 0.856) 5.405 29.532 ( -4.825 8.749 -4.726) 11.052 29.532 ( 4.825 8.749 -4.726) 11.052 29.700 ( -6.768 1.474 -4.720) 8.382 29.700 ( 6.768 1.474 -4.720) 8.382 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 -8.172 -0.015) 8.172 0.875 ( 0.000 8.172 -0.015) 8.172 0.943 ( 0.000 -4.398 -4.404) 6.223 0.943 ( 0.000 4.398 -4.404) 6.223 1.037 ( 0.000 -6.035 5.561) 8.207 1.037 ( 0.000 6.035 5.561) 8.207 1.253 ( 0.000 -1.524 -3.930) 4.216 1.253 ( 0.000 1.524 -3.930) 4.216 1.333 ( 0.000 -4.109 -1.539) 4.388 1.333 ( 0.000 4.109 -1.539) 4.388 1.482 ( 0.000 -2.904 -0.751) 3.000 1.482 ( 0.000 2.904 -0.751) 3.000 1.534 ( 0.000 -2.125 4.660) 5.122 1.534 ( 0.000 2.125 4.660) 5.122 1.588 ( 0.000 -0.776 3.980) 4.055 1.588 ( 0.000 0.776 3.980) 4.055 1.697 ( 0.000 -0.435 -2.265) 2.306 1.697 ( 0.000 0.435 -2.265) 2.306 1.876 ( 0.000 -4.899 -2.635) 5.563 1.876 ( 0.000 4.899 -2.635) 5.563 1.972 ( 0.000 -0.892 1.387) 1.649 1.972 ( 0.000 0.892 1.387) 1.649 2.022 ( 0.000 -2.344 -4.792) 5.335 2.022 ( 0.000 2.344 -4.792) 5.335 2.166 ( 0.000 -2.374 1.969) 3.084 2.166 ( 0.000 2.374 1.969) 3.084 2.242 ( 0.000 -0.009 -1.282) 1.282 2.242 ( 0.000 0.009 -1.282) 1.282 2.316 ( 0.000 -1.733 1.244) 2.133 2.316 ( 0.000 1.733 1.244) 2.133 2.401 ( 0.000 -0.587 3.008) 3.065 2.401 ( 0.000 0.587 3.008) 3.065 2.523 ( 0.000 -6.042 2.950) 6.724 2.523 ( 0.000 6.042 2.950) 6.724 2.609 ( 0.000 -1.919 2.040) 2.801 2.609 ( 0.000 1.919 2.040) 2.801 2.838 ( 0.000 -0.325 -0.025) 0.326 2.838 ( 0.000 0.325 -0.025) 0.326 2.914 ( 0.000 -2.325 1.917) 3.013 2.914 ( 0.000 2.325 1.917) 3.013 3.173 ( 0.000 -1.871 0.749) 2.016 3.173 ( 0.000 1.871 0.749) 2.016 3.363 ( 0.000 -2.078 3.958) 4.470 3.363 ( 0.000 2.078 3.958) 4.470 3.797 ( 0.000 -1.334 1.428) 1.955 3.797 ( 0.000 1.334 1.428) 1.955 3.974 ( 0.000 -1.392 0.459) 1.465 3.974 ( 0.000 1.392 0.459) 1.465 4.155 ( 0.000 -2.018 -3.450) 3.997 4.155 ( 0.000 2.018 -3.450) 3.997 4.218 ( 0.000 -2.289 -2.036) 3.063 4.218 ( 0.000 2.289 -2.036) 3.063 4.263 ( 0.000 -1.045 2.063) 2.312 4.263 ( 0.000 1.045 2.063) 2.312 4.383 ( 0.000 -3.721 1.570) 4.038 4.383 ( 0.000 3.721 1.570) 4.038 4.906 ( 0.000 -0.231 -5.343) 5.348 4.906 ( 0.000 0.231 -5.343) 5.348 5.303 ( 0.000 -9.936 -8.260) 12.921 5.303 ( 0.000 9.936 -8.260) 12.921 11.156 ( 0.000 -0.242 -0.972) 1.002 11.156 ( 0.000 0.242 -0.972) 1.002 11.337 ( 0.000 -6.738 -2.004) 7.030 11.337 ( 0.000 6.738 -2.004) 7.030 11.364 ( 0.000 -0.024 -0.185) 0.186 11.364 ( 0.000 0.024 -0.185) 0.186 11.726 ( 0.000 -0.552 -1.725) 1.811 11.726 ( 0.000 0.552 -1.725) 1.811 15.574 ( 0.000 -0.929 -0.467) 1.040 15.574 ( 0.000 0.929 -0.467) 1.040 15.598 ( 0.000 -0.568 -0.317) 0.650 15.598 ( 0.000 0.568 -0.317) 0.650 15.652 ( 0.000 -0.461 0.516) 0.692 15.652 ( 0.000 0.461 0.516) 0.692 15.718 ( 0.000 -1.732 1.627) 2.376 15.718 ( 0.000 1.732 1.627) 2.376 15.885 ( 0.000 -2.169 0.821) 2.319 15.885 ( 0.000 2.169 0.821) 2.319 15.994 ( 0.000 -0.429 0.940) 1.034 15.994 ( 0.000 0.429 0.940) 1.034 25.966 ( 0.000 -0.058 0.104) 0.119 25.966 ( 0.000 0.058 0.104) 0.119 25.971 ( 0.000 -0.075 0.456) 0.462 25.971 ( 0.000 0.075 0.456) 0.462 28.099 ( 0.000 -0.794 1.735) 1.908 28.099 ( 0.000 0.794 1.735) 1.908 28.450 ( 0.000 -1.002 0.711) 1.228 28.450 ( 0.000 1.002 0.711) 1.228 28.536 ( 0.000 -2.178 0.849) 2.338 28.536 ( 0.000 2.178 0.849) 2.338 28.585 ( 0.000 -0.430 3.011) 3.042 28.585 ( 0.000 0.430 3.011) 3.042 29.521 ( 0.000 -0.975 -7.760) 7.821 29.521 ( 0.000 0.975 -7.760) 7.821 29.859 ( 0.000 -6.245 -3.841) 7.331 29.859 ( 0.000 6.245 -3.841) 7.331 ======================= Grid point 52 (23/60) ======================= q-point: ( 0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -2.669 -5.830 -0.411) 6.426 0.825 ( -2.669 5.830 -0.411) 6.426 0.900 ( -4.948 -3.639 1.671) 6.366 0.900 ( -4.948 3.639 1.671) 6.366 1.061 ( 3.366 -8.330 2.033) 9.211 1.061 ( 3.366 8.330 2.033) 9.211 1.238 ( -2.502 -0.777 -1.908) 3.241 1.238 ( -2.502 0.777 -1.908) 3.241 1.304 ( -0.301 -2.692 -0.759) 2.814 1.304 ( -0.301 2.692 -0.759) 2.814 1.428 ( -4.982 -4.304 0.205) 6.587 1.428 ( -4.982 4.304 0.205) 6.587 1.621 ( 5.786 -4.798 1.464) 7.658 1.621 ( 5.786 4.798 1.464) 7.658 1.662 ( 6.157 -4.716 3.765) 8.621 1.662 ( 6.157 4.716 3.765) 8.621 1.745 ( 3.467 -0.611 -2.894) 4.558 1.745 ( 3.467 0.611 -2.894) 4.558 1.856 ( -1.687 -4.883 -2.731) 5.844 1.856 ( -1.687 4.883 -2.731) 5.844 1.992 ( 1.979 -2.696 -0.120) 3.347 1.992 ( 1.979 2.696 -0.120) 3.347 2.056 ( 2.605 -3.166 -3.094) 5.136 2.056 ( 2.605 3.166 -3.094) 5.136 2.151 ( -1.321 -3.357 1.511) 3.911 2.151 ( -1.321 3.357 1.511) 3.911 2.228 ( -1.582 -0.813 -1.695) 2.457 2.228 ( -1.582 0.813 -1.695) 2.457 2.311 ( 0.559 -1.042 3.086) 3.304 2.311 ( 0.559 1.042 3.086) 3.304 2.412 ( 0.104 -2.929 3.461) 4.535 2.412 ( 0.104 2.929 3.461) 4.535 2.539 ( 1.867 -4.585 1.166) 5.085 2.539 ( 1.867 4.585 1.166) 5.085 2.631 ( 1.366 -1.349 2.279) 2.979 2.631 ( 1.366 1.349 2.279) 2.979 2.805 ( -3.822 -3.377 -0.334) 5.111 2.805 ( -3.822 3.377 -0.334) 5.111 2.848 ( -4.305 -3.587 1.386) 5.772 2.848 ( -4.305 3.587 1.386) 5.772 3.193 ( 2.084 -1.211 1.512) 2.845 3.193 ( 2.084 1.211 1.512) 2.845 3.328 ( -2.999 -1.464 3.777) 5.040 3.328 ( -2.999 1.464 3.777) 5.040 3.835 ( 3.453 -0.996 0.933) 3.713 3.835 ( 3.453 0.996 0.933) 3.713 3.982 ( -0.716 -1.776 0.312) 1.940 3.982 ( -0.716 1.776 0.312) 1.940 4.161 ( 1.268 -1.932 -2.133) 3.145 4.161 ( 1.268 1.932 -2.133) 3.145 4.225 ( -0.064 -2.898 -0.480) 2.938 4.225 ( -0.064 2.898 -0.480) 2.938 4.272 ( 1.550 -1.426 1.190) 2.419 4.272 ( 1.550 1.426 1.190) 2.419 4.373 ( -1.249 -2.602 1.959) 3.488 4.373 ( -1.249 2.602 1.959) 3.488 4.955 ( 4.649 -6.507 -6.555) 10.340 4.955 ( 4.649 6.507 -6.555) 10.340 5.234 ( -6.101 -9.961 -8.473) 14.431 5.234 ( -6.101 9.961 -8.473) 14.431 11.177 ( 1.997 -2.354 -0.974) 3.237 11.177 ( 1.997 2.354 -0.974) 3.237 11.291 ( -2.701 -5.176 -1.066) 5.935 11.291 ( -2.701 5.176 -1.066) 5.935 11.448 ( 5.942 -1.248 -1.493) 6.252 11.448 ( 5.942 1.248 -1.493) 6.252 11.687 ( -3.718 -0.599 -1.850) 4.196 11.687 ( -3.718 0.599 -1.850) 4.196 15.545 ( -1.420 -0.866 0.475) 1.730 15.545 ( -1.420 0.866 0.475) 1.730 15.572 ( -2.009 -0.515 0.839) 2.237 15.572 ( -2.009 0.515 0.839) 2.237 15.693 ( 2.754 -0.686 -0.032) 2.839 15.693 ( 2.754 0.686 -0.032) 2.839 15.734 ( 0.978 -1.410 0.827) 1.905 15.734 ( 0.978 1.410 0.827) 1.905 15.887 ( 0.282 -1.875 0.790) 2.054 15.887 ( 0.282 1.875 0.790) 2.054 15.961 ( -2.723 -0.421 0.979) 2.924 15.961 ( -2.723 0.421 0.979) 2.924 25.966 ( 0.028 -0.086 0.125) 0.154 25.966 ( 0.028 0.086 0.125) 0.154 25.970 ( -0.101 -0.106 0.358) 0.386 25.970 ( -0.101 0.106 0.358) 0.386 28.166 ( 5.804 -1.513 1.341) 6.146 28.166 ( 5.804 1.513 1.341) 6.146 28.406 ( -3.883 -1.670 0.897) 4.321 28.406 ( -3.883 1.670 0.897) 4.321 28.550 ( 1.027 -1.848 0.815) 2.266 28.550 ( 1.027 1.848 0.815) 2.266 28.583 ( -0.301 -2.024 2.402) 3.156 28.583 ( -0.301 2.024 2.402) 3.156 29.559 ( 3.668 -2.606 -6.875) 8.217 29.559 ( 3.668 2.606 -6.875) 8.217 29.796 ( -5.491 -5.388 -4.045) 8.691 29.796 ( -5.491 5.388 -4.045) 8.691 ======================= Grid point 54 (24/60) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -2.006 -6.214 1.856) 6.788 0.813 ( 1.919 -6.207 1.856) 6.756 0.813 ( -1.919 6.207 1.856) 6.756 0.813 ( 2.006 6.214 1.856) 6.788 1.154 ( -4.780 -6.579 0.804) 8.172 1.154 ( 4.148 -6.471 0.804) 7.728 1.154 ( -4.148 6.471 0.804) 7.728 1.154 ( 4.780 6.579 0.804) 8.172 1.336 ( -2.715 -2.753 -0.219) 3.873 1.336 ( 0.393 -2.404 -0.219) 2.445 1.336 ( -0.393 2.404 -0.219) 2.445 1.336 ( 2.715 2.753 -0.219) 3.873 1.712 ( -1.802 -4.147 0.873) 4.606 1.712 ( 1.131 -4.088 0.873) 4.330 1.712 ( -1.131 4.088 0.873) 4.330 1.712 ( 1.802 4.147 0.873) 4.606 1.813 ( -2.637 -2.964 -2.259) 4.566 1.813 ( 2.339 -2.901 -2.259) 4.358 1.813 ( -2.339 2.901 -2.259) 4.358 1.813 ( 2.637 2.964 -2.259) 4.566 2.054 ( -3.144 -4.137 -0.280) 5.204 2.054 ( 2.988 -4.108 -0.280) 5.087 2.054 ( -2.988 4.108 -0.280) 5.087 2.054 ( 3.144 4.137 -0.280) 5.204 2.172 ( -3.013 -2.633 -2.084) 4.512 2.172 ( 0.313 -2.165 -2.084) 3.022 2.172 ( -0.313 2.165 -2.084) 3.022 2.172 ( 3.013 2.633 -2.084) 4.512 2.366 ( -3.531 -2.578 4.589) 6.338 2.366 ( -0.546 -1.898 4.589) 4.996 2.366 ( 0.546 1.898 4.589) 4.996 2.366 ( 3.531 2.578 4.589) 6.338 2.603 ( -3.642 -3.310 1.282) 5.086 2.603 ( 2.273 -2.989 1.282) 3.967 2.603 ( -2.273 2.989 1.282) 3.967 2.603 ( 3.642 3.310 1.282) 5.086 2.775 ( -2.500 -2.119 0.092) 3.278 2.775 ( 1.688 -1.908 0.092) 2.549 2.775 ( -1.688 1.908 0.092) 2.549 2.775 ( 2.500 2.119 0.092) 3.278 3.255 ( -2.518 -2.609 2.870) 4.624 3.255 ( -1.226 -2.366 2.870) 3.916 3.255 ( 1.226 2.366 2.870) 3.916 3.255 ( 2.518 2.609 2.870) 4.624 3.922 ( -4.142 -0.695 0.037) 4.200 3.922 ( -3.902 0.001 0.037) 3.902 3.922 ( 3.902 -0.001 0.037) 3.902 3.922 ( 4.142 0.695 0.037) 4.200 4.203 ( -1.696 -3.292 0.135) 3.706 4.203 ( 1.186 -3.236 0.135) 3.449 4.203 ( -1.186 3.236 0.135) 3.449 4.203 ( 1.696 3.292 0.135) 3.706 4.326 ( -2.087 -2.613 1.579) 3.699 4.326 ( -0.591 -2.414 1.579) 2.944 4.326 ( 0.591 2.414 1.579) 2.944 4.326 ( 2.087 2.613 1.579) 3.699 5.085 ( -7.410 -9.703 -8.234) 14.726 5.085 ( 7.158 -9.655 -8.234) 14.569 5.085 ( -7.158 9.655 -8.234) 14.569 5.085 ( 7.410 9.703 -8.234) 14.726 11.231 ( -2.965 -4.222 -0.980) 5.252 11.231 ( 2.950 -4.220 -0.980) 5.241 11.231 ( -2.950 4.220 -0.980) 5.241 11.231 ( 2.965 4.222 -0.980) 5.252 11.580 ( -6.263 -0.677 -1.946) 6.594 11.580 ( -6.263 0.676 -1.946) 6.593 11.580 ( 6.263 -0.676 -1.946) 6.593 11.580 ( 6.263 0.677 -1.946) 6.594 15.539 ( -0.709 -0.945 1.301) 1.757 15.539 ( 0.279 -0.887 1.301) 1.599 15.539 ( -0.279 0.887 1.301) 1.599 15.539 ( 0.709 0.945 1.301) 1.757 15.737 ( -1.015 -1.146 0.109) 1.535 15.737 ( 0.865 -1.114 0.109) 1.415 15.737 ( -0.865 1.114 0.109) 1.415 15.737 ( 1.015 1.146 0.109) 1.535 15.907 ( -1.940 -0.776 0.880) 2.267 15.907 ( -1.238 0.211 0.880) 1.534 15.907 ( 1.238 -0.211 0.880) 1.534 15.907 ( 1.940 0.776 0.880) 2.267 25.967 ( -0.085 -0.129 0.204) 0.256 25.967 ( 0.077 -0.128 0.204) 0.253 25.967 ( -0.077 0.128 0.204) 0.253 25.967 ( 0.085 0.129 0.204) 0.256 28.299 ( -6.221 -2.142 0.972) 6.651 28.299 ( -5.107 1.197 0.972) 5.335 28.299 ( 5.107 -1.197 0.972) 5.335 28.299 ( 6.221 2.142 0.972) 6.651 28.570 ( -0.862 -2.167 1.344) 2.692 28.570 ( 0.862 -2.167 1.344) 2.692 28.570 ( -0.862 2.167 1.344) 2.692 28.570 ( 0.862 2.167 1.344) 2.692 29.666 ( -5.948 -4.746 -5.124) 9.174 29.666 ( 1.942 -3.824 -5.124) 6.682 29.666 ( -1.942 3.824 -5.124) 6.682 29.666 ( 5.948 4.746 -5.124) 9.174 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 13.691) 13.691 0.647 ( 0.000 0.000 16.222) 16.222 0.866 ( 0.000 0.000 2.105) 2.105 0.889 ( 0.000 0.000 -6.286) 6.286 1.111 ( 0.000 0.000 -6.211) 6.211 1.143 ( 0.000 0.000 25.939) 25.939 1.184 ( 0.000 0.000 -7.898) 7.898 1.187 ( 0.000 0.000 -1.351) 1.351 1.272 ( 0.000 0.000 0.356) 0.356 1.273 ( 0.000 0.000 -0.349) 0.349 1.403 ( 0.000 0.000 0.005) 0.005 1.431 ( 0.000 0.000 -1.171) 1.171 1.466 ( 0.000 0.000 -1.202) 1.202 1.518 ( 0.000 0.000 -0.631) 0.631 1.594 ( 0.000 0.000 0.028) 0.028 1.801 ( 0.000 0.000 -0.808) 0.808 1.817 ( 0.000 0.000 -0.321) 0.321 1.820 ( 0.000 0.000 -1.225) 1.225 1.826 ( 0.000 0.000 1.477) 1.477 1.860 ( 0.000 0.000 -5.752) 5.752 1.893 ( 0.000 0.000 -1.326) 1.326 1.948 ( 0.000 0.000 -5.049) 5.049 1.998 ( 0.000 0.000 1.515) 1.515 2.071 ( 0.000 0.000 1.912) 1.912 2.096 ( 0.000 0.000 2.746) 2.746 2.172 ( 0.000 0.000 -1.435) 1.435 2.218 ( 0.000 0.000 -0.629) 0.629 2.226 ( 0.000 0.000 1.297) 1.297 2.229 ( 0.000 0.000 0.062) 0.062 2.264 ( 0.000 0.000 0.018) 0.018 2.362 ( 0.000 0.000 -0.713) 0.713 2.408 ( 0.000 0.000 -0.663) 0.663 2.430 ( 0.000 0.000 3.338) 3.338 2.529 ( 0.000 0.000 1.232) 1.232 2.571 ( 0.000 0.000 1.365) 1.365 2.597 ( 0.000 0.000 -4.090) 4.090 2.603 ( 0.000 0.000 7.631) 7.631 2.710 ( 0.000 0.000 0.433) 0.433 2.729 ( 0.000 0.000 2.653) 2.653 2.922 ( 0.000 0.000 -1.456) 1.456 3.203 ( 0.000 0.000 -2.418) 2.418 3.228 ( 0.000 0.000 4.802) 4.802 3.399 ( 0.000 0.000 4.241) 4.241 3.650 ( 0.000 0.000 -6.299) 6.299 3.843 ( 0.000 0.000 2.545) 2.545 3.916 ( 0.000 0.000 1.447) 1.447 3.920 ( 0.000 0.000 0.026) 0.026 3.963 ( 0.000 0.000 -0.945) 0.945 3.978 ( 0.000 0.000 0.065) 0.065 4.103 ( 0.000 0.000 0.634) 0.634 4.188 ( 0.000 0.000 -1.908) 1.908 4.267 ( 0.000 0.000 0.905) 0.905 4.269 ( 0.000 0.000 2.267) 2.267 4.306 ( 0.000 0.000 0.648) 0.648 4.327 ( 0.000 0.000 -3.527) 3.527 4.577 ( 0.000 0.000 -3.732) 3.732 4.702 ( 0.000 0.000 -10.553) 10.553 4.818 ( 0.000 0.000 -1.574) 1.574 4.858 ( 0.000 0.000 -0.396) 0.396 5.354 ( 0.000 0.000 -12.458) 12.458 11.149 ( 0.000 0.000 -2.392) 2.392 11.164 ( 0.000 0.000 2.292) 2.292 11.184 ( 0.000 0.000 -2.077) 2.077 11.354 ( 0.000 0.000 0.032) 0.032 11.367 ( 0.000 0.000 -0.205) 0.205 11.512 ( 0.000 0.000 -5.049) 5.049 11.612 ( 0.000 0.000 0.347) 0.347 11.658 ( 0.000 0.000 -0.686) 0.686 15.543 ( 0.000 0.000 0.529) 0.529 15.602 ( 0.000 0.000 0.645) 0.645 15.628 ( 0.000 0.000 0.553) 0.553 15.687 ( 0.000 0.000 0.828) 0.828 15.691 ( 0.000 0.000 1.710) 1.710 15.704 ( 0.000 0.000 -0.450) 0.450 15.713 ( 0.000 0.000 0.137) 0.137 15.751 ( 0.000 0.000 3.065) 3.065 15.765 ( 0.000 0.000 1.925) 1.925 15.894 ( 0.000 0.000 1.513) 1.513 15.979 ( 0.000 0.000 -1.540) 1.540 16.024 ( 0.000 0.000 -2.448) 2.448 25.969 ( 0.000 0.000 0.131) 0.131 25.971 ( 0.000 0.000 0.094) 0.094 25.984 ( 0.000 0.000 0.536) 0.536 25.985 ( 0.000 0.000 0.787) 0.787 28.124 ( 0.000 0.000 3.379) 3.379 28.155 ( 0.000 0.000 1.982) 1.982 28.473 ( 0.000 0.000 -3.823) 3.823 28.502 ( 0.000 0.000 -5.166) 5.166 28.671 ( 0.000 0.000 5.479) 5.479 28.728 ( 0.000 0.000 -0.535) 0.535 28.835 ( 0.000 0.000 -3.233) 3.233 28.986 ( 0.000 0.000 -0.845) 0.845 28.990 ( 0.000 0.000 -0.436) 0.436 29.337 ( 0.000 0.000 2.598) 2.598 29.346 ( 0.000 0.000 -7.626) 7.626 29.691 ( 0.000 0.000 -5.502) 5.502 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 2.314 0.000 15.147) 15.322 0.716 ( 9.300 0.000 11.228) 14.580 0.848 ( -0.636 0.000 -0.486) 0.800 0.885 ( -1.078 0.000 -3.455) 3.619 1.047 ( -11.510 0.000 2.688) 11.820 1.122 ( -0.793 0.000 -5.114) 5.176 1.169 ( -0.577 0.000 -6.285) 6.311 1.268 ( -4.149 0.000 0.398) 4.168 1.285 ( 5.619 0.000 6.474) 8.572 1.348 ( 1.544 0.000 -1.598) 2.222 1.395 ( 10.611 0.000 11.359) 15.544 1.396 ( -0.436 0.000 -2.919) 2.951 1.503 ( -1.633 0.000 -0.388) 1.678 1.512 ( 4.910 0.000 0.066) 4.910 1.656 ( 2.770 0.000 -2.276) 3.586 1.741 ( -3.276 0.000 -0.787) 3.369 1.766 ( -2.291 0.000 0.802) 2.427 1.803 ( -2.286 0.000 0.932) 2.469 1.827 ( -1.649 0.000 -3.302) 3.691 1.866 ( 3.075 0.000 0.071) 3.076 1.961 ( 2.045 0.000 -4.187) 4.660 1.977 ( -2.013 0.000 -0.089) 2.015 1.994 ( 2.406 0.000 -5.382) 5.895 2.059 ( -3.358 0.000 6.954) 7.722 2.088 ( 0.505 0.000 1.836) 1.904 2.153 ( -1.925 0.000 -1.022) 2.180 2.189 ( 0.130 0.000 2.267) 2.270 2.220 ( 1.888 0.000 -0.017) 1.888 2.256 ( 1.370 0.000 -2.159) 2.557 2.315 ( -2.353 0.000 -0.376) 2.382 2.335 ( -4.715 0.000 1.743) 5.027 2.364 ( 4.562 0.000 0.791) 4.630 2.436 ( 1.154 0.000 0.539) 1.273 2.458 ( -9.688 0.000 6.283) 11.547 2.536 ( 0.830 0.000 1.008) 1.306 2.574 ( 0.005 0.000 1.171) 1.171 2.659 ( 1.521 0.000 -1.634) 2.232 2.701 ( 0.736 0.000 1.534) 1.702 2.798 ( 4.793 0.000 -0.896) 4.876 2.936 ( 1.234 0.000 -1.212) 1.730 3.165 ( -0.354 0.000 0.796) 0.871 3.319 ( 1.405 0.000 5.151) 5.339 3.374 ( 0.292 0.000 -0.815) 0.866 3.572 ( -5.725 0.000 -2.906) 6.421 3.852 ( 1.576 0.000 1.919) 2.483 3.913 ( -0.264 0.000 1.201) 1.229 3.924 ( -1.318 0.000 0.256) 1.342 3.935 ( 0.292 0.000 0.700) 0.758 4.049 ( 4.054 0.000 -0.616) 4.101 4.138 ( 1.128 0.000 0.864) 1.421 4.170 ( -1.719 0.000 -0.718) 1.863 4.215 ( -2.091 0.000 1.565) 2.612 4.282 ( 1.998 0.000 -0.510) 2.062 4.334 ( 1.615 0.000 -0.925) 1.861 4.400 ( 4.699 0.000 -0.425) 4.719 4.569 ( -0.532 0.000 -3.903) 3.939 4.650 ( -7.845 0.000 2.060) 8.111 4.655 ( -4.003 0.000 -9.159) 9.996 5.049 ( 9.591 0.000 -7.144) 11.959 5.319 ( -3.337 0.000 -13.736) 14.135 11.109 ( -1.356 0.000 -0.907) 1.632 11.137 ( -2.150 0.000 2.438) 3.251 11.263 ( 5.309 0.000 -3.773) 6.513 11.390 ( 3.335 0.000 0.139) 3.338 11.413 ( 4.127 0.000 -0.384) 4.145 11.474 ( -3.506 0.000 -5.004) 6.110 11.573 ( -3.581 0.000 0.351) 3.598 11.618 ( -3.679 0.000 -0.691) 3.744 15.548 ( 0.520 0.000 0.963) 1.094 15.588 ( -1.097 0.000 1.224) 1.644 15.633 ( 0.581 0.000 0.810) 0.997 15.679 ( 0.020 0.000 1.062) 1.062 15.680 ( -1.464 0.000 1.053) 1.804 15.694 ( -0.472 0.000 0.359) 0.594 15.742 ( 2.437 0.000 1.419) 2.820 15.798 ( 3.582 0.000 1.021) 3.725 15.805 ( 1.991 0.000 0.834) 2.159 15.891 ( 0.729 0.000 0.584) 0.934 15.951 ( -2.609 0.000 -1.244) 2.890 16.003 ( -1.979 0.000 -1.625) 2.561 25.969 ( 0.058 0.000 0.204) 0.212 25.973 ( 0.103 0.000 0.150) 0.182 25.980 ( -0.231 0.000 0.574) 0.619 25.984 ( -0.166 0.000 0.514) 0.540 28.176 ( 4.694 0.000 2.688) 5.409 28.215 ( 4.828 0.000 -0.508) 4.855 28.427 ( -3.888 0.000 -3.095) 4.970 28.453 ( -4.295 0.000 -3.412) 5.486 28.712 ( 3.468 0.000 3.840) 5.175 28.735 ( 0.675 0.000 -0.513) 0.848 28.800 ( -2.350 0.000 -1.585) 2.835 28.918 ( -5.390 0.000 0.664) 5.430 29.061 ( 5.663 0.000 -2.704) 6.275 29.302 ( -4.107 0.000 -6.986) 8.104 29.407 ( 5.553 0.000 0.941) 5.632 29.640 ( -4.390 0.000 -3.607) 5.682 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -11.794 0.000 8.034) 14.271 0.790 ( 11.794 0.000 8.034) 14.271 0.854 ( -1.226 0.000 -1.670) 2.072 0.854 ( 1.226 0.000 -1.670) 2.072 0.953 ( -12.346 0.000 6.246) 13.836 0.953 ( 12.346 0.000 6.246) 13.836 1.198 ( -2.085 0.000 -7.534) 7.817 1.198 ( 2.085 0.000 -7.534) 7.817 1.343 ( -1.266 0.000 -1.368) 1.864 1.343 ( 1.266 0.000 -1.368) 1.864 1.451 ( -3.308 0.000 -1.110) 3.489 1.451 ( 3.308 0.000 -1.110) 3.489 1.588 ( -5.054 0.000 -1.411) 5.247 1.588 ( 5.054 0.000 -1.411) 5.247 1.717 ( -10.892 0.000 6.270) 12.568 1.717 ( 10.892 0.000 6.270) 12.568 1.753 ( -1.325 0.000 1.919) 2.332 1.753 ( 1.325 0.000 1.919) 2.332 1.832 ( -8.918 0.000 3.291) 9.506 1.832 ( 8.918 0.000 3.291) 9.506 1.926 ( -2.715 0.000 -0.694) 2.802 1.926 ( 2.715 0.000 -0.694) 2.802 2.026 ( -0.937 0.000 -4.038) 4.146 2.026 ( 0.937 0.000 -4.038) 4.146 2.116 ( -1.761 0.000 -0.152) 1.767 2.116 ( 1.761 0.000 -0.152) 1.767 2.253 ( -3.816 0.000 3.733) 5.339 2.253 ( 3.816 0.000 3.733) 5.339 2.264 ( -2.291 0.000 -0.423) 2.329 2.264 ( 2.291 0.000 -0.423) 2.329 2.306 ( -3.786 0.000 -0.476) 3.816 2.306 ( 3.786 0.000 -0.476) 3.816 2.432 ( -1.708 0.000 1.533) 2.295 2.432 ( 1.708 0.000 1.533) 2.295 2.561 ( -1.203 0.000 0.842) 1.469 2.561 ( 1.203 0.000 0.842) 1.469 2.687 ( -1.441 0.000 0.475) 1.518 2.687 ( 1.441 0.000 0.475) 1.518 2.910 ( -4.598 0.000 -2.706) 5.335 2.910 ( 4.598 0.000 -2.706) 5.335 3.225 ( -5.876 0.000 3.212) 6.697 3.225 ( 5.876 0.000 3.212) 6.697 3.461 ( -5.006 0.000 -1.051) 5.115 3.461 ( 5.006 0.000 -1.051) 5.115 3.903 ( -2.818 0.000 1.051) 3.008 3.903 ( 2.818 0.000 1.051) 3.008 3.910 ( -0.175 0.000 0.796) 0.815 3.910 ( 0.175 0.000 0.796) 0.815 4.122 ( -2.890 0.000 0.015) 2.890 4.122 ( 2.890 0.000 0.015) 2.890 4.171 ( -2.478 0.000 2.978) 3.874 4.171 ( 2.478 0.000 2.978) 3.874 4.335 ( -2.002 0.000 -2.553) 3.244 4.335 ( 2.002 0.000 -2.553) 3.244 4.509 ( -5.962 0.000 1.513) 6.151 4.509 ( 5.962 0.000 1.513) 6.151 4.579 ( -2.239 0.000 -5.599) 6.030 4.579 ( 2.239 0.000 -5.599) 6.030 5.217 ( -6.583 0.000 -12.509) 14.135 5.217 ( 6.583 0.000 -12.509) 14.135 11.104 ( -0.814 0.000 0.846) 1.174 11.104 ( 0.814 0.000 0.846) 1.174 11.378 ( -5.483 0.000 -4.634) 7.179 11.378 ( 5.483 0.000 -4.634) 7.179 11.479 ( -4.630 0.000 0.211) 4.635 11.479 ( 4.630 0.000 0.211) 4.635 11.520 ( -5.201 0.000 -0.540) 5.229 11.520 ( 5.201 0.000 -0.540) 5.229 15.564 ( -1.060 0.000 1.400) 1.756 15.564 ( 1.060 0.000 1.400) 1.756 15.652 ( -1.175 0.000 1.220) 1.694 15.652 ( 1.175 0.000 1.220) 1.694 15.684 ( -0.401 0.000 0.749) 0.850 15.684 ( 0.401 0.000 0.749) 0.850 15.793 ( -2.191 0.000 1.286) 2.541 15.793 ( 2.191 0.000 1.286) 2.541 15.880 ( -4.005 0.000 -0.395) 4.024 15.880 ( 4.005 0.000 -0.395) 4.024 15.946 ( -3.386 0.000 -0.808) 3.481 15.946 ( 3.386 0.000 -0.808) 3.481 25.972 ( -0.175 0.000 0.349) 0.391 25.972 ( 0.175 0.000 0.349) 0.391 25.980 ( -0.164 0.000 0.314) 0.354 25.980 ( 0.164 0.000 0.314) 0.354 28.281 ( -2.703 0.000 0.232) 2.713 28.281 ( 2.703 0.000 0.232) 2.713 28.364 ( -1.878 0.000 -2.830) 3.396 28.364 ( 1.878 0.000 -2.830) 3.396 28.758 ( -1.605 0.000 -0.631) 1.725 28.758 ( 1.605 0.000 -0.631) 1.725 28.803 ( -5.246 0.000 2.342) 5.745 28.803 ( 5.246 0.000 2.342) 5.745 29.190 ( -6.320 0.000 -5.241) 8.211 29.190 ( 6.320 0.000 -5.241) 8.211 29.530 ( -5.965 0.000 -1.209) 6.086 29.530 ( 5.965 0.000 -1.209) 6.086 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 1.341 14.024) 14.088 0.715 ( 0.000 6.613 13.096) 14.671 0.863 ( 0.000 0.827 3.118) 3.226 0.916 ( 0.000 2.519 -5.581) 6.123 1.133 ( 0.000 1.402 -4.488) 4.702 1.142 ( 0.000 -0.073 -4.387) 4.387 1.197 ( 0.000 1.105 -1.605) 1.949 1.274 ( 0.000 6.748 13.945) 15.492 1.278 ( 0.000 0.633 0.939) 1.132 1.304 ( 0.000 0.541 1.053) 1.184 1.378 ( 0.000 -2.457 -0.082) 2.458 1.440 ( 0.000 2.598 -1.508) 3.004 1.475 ( 0.000 0.823 -1.454) 1.670 1.504 ( 0.000 -0.320 -0.745) 0.810 1.592 ( 0.000 0.533 -0.768) 0.934 1.711 ( 0.000 -4.829 0.587) 4.865 1.786 ( 0.000 -3.409 -0.877) 3.520 1.788 ( 0.000 -0.866 -3.536) 3.640 1.853 ( 0.000 -3.046 0.733) 3.132 1.902 ( 0.000 2.010 -1.146) 2.313 1.932 ( 0.000 3.931 -0.867) 4.026 1.980 ( 0.000 3.329 -3.892) 5.121 2.008 ( 0.000 -2.266 -1.973) 3.004 2.026 ( 0.000 -1.718 -0.451) 1.776 2.049 ( 0.000 -4.216 4.212) 5.959 2.132 ( 0.000 -1.559 -0.850) 1.776 2.191 ( 0.000 1.235 -0.101) 1.239 2.255 ( 0.000 2.559 2.650) 3.684 2.280 ( 0.000 0.700 -0.824) 1.081 2.328 ( 0.000 6.850 0.998) 6.922 2.399 ( 0.000 2.714 -0.011) 2.714 2.404 ( 0.000 -0.117 0.267) 0.291 2.493 ( 0.000 3.783 4.612) 5.965 2.514 ( 0.000 -0.159 0.631) 0.651 2.567 ( 0.000 2.337 2.297) 3.277 2.675 ( 0.000 6.281 -1.224) 6.399 2.695 ( 0.000 6.416 2.990) 7.078 2.751 ( 0.000 3.253 -0.507) 3.292 2.764 ( 0.000 3.995 2.972) 4.980 2.903 ( 0.000 -1.184 -0.092) 1.187 3.192 ( 0.000 -0.803 -1.334) 1.557 3.215 ( 0.000 -1.315 4.703) 4.883 3.397 ( 0.000 -0.181 3.430) 3.435 3.587 ( 0.000 -4.971 -1.753) 5.271 3.832 ( 0.000 -0.932 2.544) 2.709 3.882 ( 0.000 -1.302 1.384) 1.900 3.950 ( 0.000 0.834 -0.680) 1.076 3.985 ( 0.000 0.716 -0.369) 0.806 4.003 ( 0.000 3.027 -3.533) 4.652 4.093 ( 0.000 -0.983 -0.034) 0.983 4.175 ( 0.000 -1.456 -1.948) 2.432 4.256 ( 0.000 1.091 2.573) 2.795 4.290 ( 0.000 -1.889 -2.102) 2.826 4.314 ( 0.000 2.362 1.592) 2.848 4.317 ( 0.000 -0.769 -0.486) 0.909 4.557 ( 0.000 -2.130 -2.088) 2.983 4.761 ( 0.000 5.862 -10.572) 12.089 4.803 ( 0.000 -1.356 -3.089) 3.374 4.849 ( 0.000 -0.783 -1.715) 1.885 5.333 ( 0.000 -2.462 -12.376) 12.618 11.143 ( 0.000 -0.542 -2.165) 2.232 11.166 ( 0.000 0.642 1.684) 1.802 11.171 ( 0.000 -1.211 -1.630) 2.031 11.356 ( 0.000 0.111 0.023) 0.114 11.367 ( 0.000 -0.045 -0.204) 0.209 11.481 ( 0.000 -3.204 -4.750) 5.730 11.631 ( 0.000 1.762 -0.249) 1.779 11.667 ( 0.000 0.871 -1.020) 1.341 15.548 ( 0.000 0.519 0.890) 1.030 15.595 ( 0.000 -1.449 0.675) 1.599 15.601 ( 0.000 -0.133 0.643) 0.656 15.649 ( 0.000 -2.988 -0.655) 3.059 15.695 ( 0.000 0.068 2.384) 2.385 15.696 ( 0.000 0.537 0.967) 1.106 15.712 ( 0.000 -2.007 2.318) 3.066 15.754 ( 0.000 2.011 -0.307) 2.034 15.860 ( 0.000 5.566 1.022) 5.659 15.870 ( 0.000 -1.904 0.841) 2.081 15.994 ( 0.000 1.097 -0.782) 1.347 16.014 ( 0.000 -1.066 -2.320) 2.553 25.969 ( 0.000 -0.034 0.136) 0.141 25.971 ( 0.000 -0.051 0.102) 0.114 25.983 ( 0.000 -0.076 0.529) 0.534 25.984 ( 0.000 -0.086 0.760) 0.764 28.127 ( 0.000 0.303 3.381) 3.394 28.155 ( 0.000 0.022 2.242) 2.242 28.460 ( 0.000 -0.945 -3.020) 3.165 28.479 ( 0.000 -1.855 -4.522) 4.887 28.647 ( 0.000 -2.340 4.847) 5.382 28.663 ( 0.000 -5.493 2.447) 6.013 28.798 ( 0.000 -4.176 -1.028) 4.301 28.848 ( 0.000 -6.878 3.103) 7.546 29.137 ( 0.000 7.850 -6.202) 10.005 29.265 ( 0.000 -0.212 -5.959) 5.963 29.507 ( 0.000 9.203 -2.092) 9.437 29.753 ( 0.000 4.590 -7.060) 8.421 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 2.579 5.867 11.955) 13.565 0.720 ( 8.672 2.046 11.722) 14.724 0.859 ( -0.148 1.278 -0.400) 1.347 0.915 ( -1.114 3.121 -2.389) 4.085 1.060 ( -9.168 1.382 2.538) 9.613 1.139 ( -1.328 0.506 -3.285) 3.579 1.204 ( -0.174 3.072 -4.704) 5.621 1.240 ( -0.847 -1.005 0.818) 1.548 1.284 ( 0.229 -1.752 0.493) 1.835 1.364 ( -1.111 0.845 -2.032) 2.465 1.400 ( 1.021 0.327 -0.959) 1.438 1.413 ( 5.120 -0.599 4.730) 6.996 1.483 ( 1.761 0.137 1.898) 2.592 1.533 ( 3.949 3.059 -0.277) 5.003 1.659 ( 2.444 0.746 -0.719) 2.654 1.680 ( -0.463 -2.913 -1.107) 3.151 1.763 ( -1.104 -1.150 1.455) 2.158 1.787 ( -1.774 -1.216 -0.205) 2.160 1.862 ( 3.021 -0.341 -1.344) 3.324 1.895 ( -3.587 2.293 -0.055) 4.257 1.951 ( 0.215 -0.960 -2.226) 2.433 1.984 ( -0.050 2.532 -4.063) 4.788 2.000 ( 0.543 -3.476 1.173) 3.709 2.016 ( 0.124 0.058 -3.440) 3.442 2.062 ( 1.873 -1.440 2.327) 3.316 2.152 ( -3.012 2.045 1.536) 3.952 2.185 ( 3.215 -0.738 -0.022) 3.299 2.262 ( 0.316 1.498 1.268) 1.988 2.285 ( 1.516 2.586 -0.693) 3.077 2.356 ( -2.371 0.814 -0.010) 2.507 2.374 ( -2.317 2.651 0.281) 3.532 2.402 ( 1.913 4.241 3.869) 6.051 2.445 ( -2.586 5.673 4.112) 7.469 2.530 ( 0.847 3.658 2.377) 4.444 2.582 ( 0.948 2.109 0.646) 2.401 2.616 ( -3.905 6.922 1.618) 8.111 2.669 ( -0.701 1.243 0.486) 1.507 2.723 ( -0.899 2.431 0.584) 2.657 2.821 ( 3.148 1.246 0.828) 3.486 2.919 ( 1.099 -1.006 -1.000) 1.794 3.167 ( 0.405 0.432 1.259) 1.392 3.299 ( 2.631 -2.044 4.301) 5.440 3.368 ( -1.250 -0.432 0.139) 1.330 3.529 ( -4.601 -3.767 -0.699) 5.988 3.852 ( 2.080 -0.075 2.300) 3.102 3.898 ( 0.813 -0.886 1.144) 1.659 3.932 ( -0.608 1.213 0.193) 1.371 3.982 ( -0.871 2.756 -1.292) 3.166 4.059 ( 3.516 0.935 -1.038) 3.783 4.110 ( 1.041 -1.694 0.666) 2.097 4.162 ( -0.137 -0.126 -0.655) 0.681 4.247 ( -0.832 2.338 1.333) 2.817 4.309 ( 1.584 1.778 0.422) 2.418 4.328 ( 1.493 -0.528 -0.218) 1.599 4.372 ( 3.973 -2.419 -0.356) 4.665 4.542 ( -1.779 -2.566 -1.032) 3.288 4.663 ( -5.819 1.941 -2.429) 6.597 4.710 ( -4.376 5.026 -8.942) 11.152 5.010 ( 8.387 -3.814 -7.604) 11.946 5.281 ( -4.537 -3.854 -13.254) 14.530 11.112 ( -0.888 0.360 -1.001) 1.386 11.145 ( -1.702 1.064 1.836) 2.720 11.242 ( 4.784 -2.029 -3.238) 6.123 11.395 ( 2.958 0.045 -0.351) 2.979 11.404 ( 2.712 -0.811 -0.682) 2.912 11.457 ( -0.969 -1.531 -4.231) 4.603 11.591 ( -3.632 1.717 -0.267) 4.026 11.628 ( -3.658 0.876 -1.079) 3.913 15.549 ( 0.304 0.148 1.349) 1.390 15.585 ( -1.003 -0.363 1.151) 1.569 15.602 ( 0.325 -1.773 0.731) 1.945 15.635 ( -1.008 -2.638 0.613) 2.890 15.692 ( 0.387 0.831 1.069) 1.408 15.710 ( 0.214 0.291 0.812) 0.888 15.742 ( 2.123 -0.741 1.358) 2.626 15.788 ( 2.988 0.455 0.648) 3.091 15.842 ( -1.012 0.678 0.844) 1.482 15.893 ( 1.734 1.486 0.098) 2.286 15.964 ( -2.581 0.914 -0.719) 2.831 15.995 ( -1.800 -0.878 -1.284) 2.379 25.969 ( 0.057 -0.027 0.203) 0.213 25.972 ( 0.097 -0.069 0.150) 0.192 25.979 ( -0.246 -0.084 0.558) 0.615 25.982 ( -0.182 -0.112 0.511) 0.554 28.178 ( 4.655 0.291 2.703) 5.390 28.215 ( 4.898 -0.005 0.069) 4.898 28.418 ( -3.774 -0.766 -1.992) 4.336 28.437 ( -3.757 -1.243 -3.279) 5.139 28.674 ( 1.569 -4.403 3.205) 5.667 28.680 ( 2.179 -3.912 1.850) 4.844 28.755 ( -2.462 -4.157 0.281) 4.840 28.836 ( -2.690 -6.385 1.884) 7.180 29.162 ( 3.711 7.921 -5.406) 10.284 29.313 ( 1.891 2.520 -6.695) 7.400 29.492 ( -0.018 6.729 -1.604) 6.917 29.688 ( -5.517 3.725 -5.436) 8.594 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -8.082 3.807 4.467) 9.988 0.838 ( 8.082 3.807 4.467) 9.988 0.871 ( -2.455 0.989 4.642) 5.344 0.871 ( 2.455 0.989 4.642) 5.344 0.968 ( -10.964 2.361 4.285) 12.006 0.968 ( 10.964 2.361 4.285) 12.006 1.231 ( -1.345 2.750 -6.627) 7.300 1.231 ( 1.345 2.750 -6.627) 7.300 1.315 ( -2.048 -2.243 -2.323) 3.824 1.315 ( 2.048 -2.243 -2.323) 3.824 1.439 ( -2.049 -2.387 0.017) 3.146 1.439 ( 2.049 -2.387 0.017) 3.146 1.562 ( -4.191 -0.885 -1.271) 4.468 1.562 ( 4.191 -0.885 -1.271) 4.468 1.686 ( -3.331 -0.073 1.694) 3.738 1.686 ( 3.331 -0.073 1.694) 3.738 1.797 ( -3.741 1.333 -0.872) 4.066 1.797 ( 3.741 1.333 -0.872) 4.066 1.842 ( -6.441 0.285 3.664) 7.416 1.842 ( 6.441 0.285 3.664) 7.416 1.945 ( -2.183 1.510 -0.976) 2.828 1.945 ( 2.183 1.510 -0.976) 2.828 2.026 ( -0.566 0.456 -2.799) 2.892 2.026 ( 0.566 0.456 -2.799) 2.892 2.095 ( -1.820 -0.457 1.157) 2.205 2.095 ( 1.820 -0.457 1.157) 2.205 2.257 ( -2.447 -0.076 0.218) 2.458 2.257 ( 2.447 -0.076 0.218) 2.458 2.316 ( -1.393 2.727 1.916) 3.612 2.316 ( 1.393 2.727 1.916) 3.612 2.342 ( -0.290 4.352 1.789) 4.714 2.342 ( 0.290 4.352 1.789) 4.714 2.501 ( -3.328 6.618 1.951) 7.660 2.501 ( 3.328 6.618 1.951) 7.660 2.590 ( -0.252 2.510 0.577) 2.588 2.590 ( 0.252 2.510 0.577) 2.588 2.687 ( -1.765 0.547 0.701) 1.977 2.687 ( 1.765 0.547 0.701) 1.977 2.898 ( -3.397 -1.433 -0.835) 3.780 2.898 ( 3.397 -1.433 -0.835) 3.780 3.229 ( -5.215 0.605 3.003) 6.049 3.229 ( 5.215 0.605 3.003) 6.049 3.432 ( -4.584 -2.750 -0.234) 5.351 3.432 ( 4.584 -2.750 -0.234) 5.351 3.896 ( -1.343 0.221 1.203) 1.816 3.896 ( 1.343 0.221 1.203) 1.816 3.942 ( -2.025 1.598 0.319) 2.599 3.942 ( 2.025 1.598 0.319) 2.599 4.112 ( -2.075 -0.085 1.209) 2.403 4.112 ( 2.075 -0.085 1.209) 2.403 4.203 ( -3.548 2.976 1.413) 4.842 4.203 ( 3.548 2.976 1.413) 4.842 4.340 ( -0.680 -0.091 -1.053) 1.256 4.340 ( 0.680 -0.091 -1.053) 1.256 4.466 ( -4.856 -3.091 0.508) 5.778 4.466 ( 4.856 -3.091 0.508) 5.778 4.627 ( -2.251 4.127 -6.194) 7.776 4.627 ( 2.251 4.127 -6.194) 7.776 5.165 ( -6.564 -5.220 -12.440) 15.003 5.165 ( 6.564 -5.220 -12.440) 15.003 11.114 ( -0.967 1.139 0.452) 1.561 11.114 ( 0.967 1.139 0.452) 1.561 11.346 ( -4.856 -3.030 -3.748) 6.841 11.346 ( 4.856 -3.030 -3.748) 6.841 11.495 ( -4.919 1.460 -0.407) 5.147 11.495 ( 4.919 1.460 -0.407) 5.147 11.530 ( -5.140 0.827 -1.152) 5.332 11.530 ( 5.140 0.827 -1.152) 5.332 15.563 ( -0.964 -0.176 1.563) 1.844 15.563 ( 0.964 -0.176 1.563) 1.844 15.615 ( -0.894 -2.446 1.021) 2.797 15.615 ( 0.894 -2.446 1.021) 2.797 15.704 ( -0.624 1.123 0.613) 1.424 15.704 ( 0.624 1.123 0.613) 1.424 15.789 ( -2.159 -0.597 1.337) 2.609 15.789 ( 2.159 -0.597 1.337) 2.609 15.883 ( -3.684 0.463 -0.363) 3.731 15.883 ( 3.684 0.463 -0.363) 3.731 15.949 ( -2.259 0.060 -0.348) 2.287 15.949 ( 2.259 0.060 -0.348) 2.287 25.972 ( -0.163 -0.035 0.341) 0.380 25.972 ( 0.163 -0.035 0.341) 0.380 25.978 ( -0.160 -0.134 0.312) 0.375 25.978 ( 0.160 -0.134 0.312) 0.375 28.284 ( -3.035 0.434 0.559) 3.116 28.284 ( 3.035 0.434 0.559) 3.116 28.353 ( -2.246 -0.921 -2.219) 3.289 28.353 ( 2.246 -0.921 -2.219) 3.289 28.703 ( -1.414 -4.724 1.165) 5.067 28.703 ( 1.414 -4.724 1.165) 5.067 28.758 ( -3.803 -4.326 1.778) 6.028 28.758 ( 3.803 -4.326 1.778) 6.028 29.267 ( -5.220 7.249 -5.390) 10.433 29.267 ( 5.220 7.249 -5.390) 10.433 29.562 ( -5.880 2.568 -3.315) 7.222 29.562 ( 5.880 2.568 -3.315) 7.222 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 7.109 7.539) 10.362 0.857 ( 0.000 6.976 6.172) 9.315 0.901 ( 0.000 2.653 2.780) 3.843 0.952 ( 0.000 -0.175 -4.260) 4.264 1.131 ( 0.000 -0.627 2.811) 2.880 1.150 ( 0.000 0.866 -4.212) 4.300 1.226 ( 0.000 -0.499 -2.683) 2.729 1.260 ( 0.000 -3.892 4.599) 6.025 1.266 ( 0.000 -0.570 1.292) 1.413 1.353 ( 0.000 0.038 0.161) 0.166 1.368 ( 0.000 3.079 -0.380) 3.102 1.454 ( 0.000 0.304 -0.587) 0.661 1.497 ( 0.000 1.635 -1.926) 2.526 1.551 ( 0.000 2.012 -4.548) 4.973 1.653 ( 0.000 -1.514 -1.383) 2.050 1.653 ( 0.000 5.141 5.443) 7.488 1.702 ( 0.000 -4.617 -0.443) 4.638 1.764 ( 0.000 -1.182 -3.310) 3.515 1.794 ( 0.000 -3.272 3.460) 4.762 1.890 ( 0.000 -0.891 -3.198) 3.320 1.901 ( 0.000 -5.987 -3.959) 7.177 1.979 ( 0.000 -2.804 -6.105) 6.718 1.988 ( 0.000 0.725 0.722) 1.023 2.022 ( 0.000 0.627 4.152) 4.199 2.069 ( 0.000 5.319 -1.178) 5.448 2.157 ( 0.000 2.405 -0.696) 2.503 2.231 ( 0.000 2.168 0.898) 2.347 2.294 ( 0.000 0.684 4.618) 4.669 2.320 ( 0.000 3.380 2.137) 3.999 2.370 ( 0.000 -1.259 1.232) 1.761 2.434 ( 0.000 2.369 1.386) 2.744 2.447 ( 0.000 2.522 0.936) 2.690 2.516 ( 0.000 0.046 4.099) 4.100 2.566 ( 0.000 4.662 2.440) 5.262 2.646 ( 0.000 3.767 2.812) 4.701 2.737 ( 0.000 -4.789 2.697) 5.496 2.791 ( 0.000 5.175 0.296) 5.183 2.803 ( 0.000 4.553 1.131) 4.691 2.868 ( 0.000 6.016 2.604) 6.555 2.938 ( 0.000 3.813 0.517) 3.848 3.186 ( 0.000 0.127 -0.046) 0.136 3.187 ( 0.000 -1.116 3.208) 3.397 3.398 ( 0.000 0.491 2.106) 2.162 3.498 ( 0.000 -4.367 1.076) 4.497 3.820 ( 0.000 -0.031 2.425) 2.426 3.859 ( 0.000 -1.281 1.819) 2.225 3.964 ( 0.000 0.802 -0.078) 0.806 3.996 ( 0.000 0.056 -0.643) 0.645 4.048 ( 0.000 1.764 -5.839) 6.100 4.076 ( 0.000 -0.454 -1.243) 1.323 4.152 ( 0.000 -0.497 -2.541) 2.590 4.233 ( 0.000 -3.738 -3.117) 4.867 4.287 ( 0.000 1.624 2.703) 3.153 4.309 ( 0.000 -0.108 1.570) 1.574 4.358 ( 0.000 2.668 2.062) 3.372 4.499 ( 0.000 -3.912 0.807) 3.995 4.780 ( 0.000 -0.662 -5.753) 5.791 4.810 ( 0.000 -1.449 -5.205) 5.403 4.928 ( 0.000 9.416 -9.636) 13.473 5.254 ( 0.000 -6.011 -11.527) 13.000 11.132 ( 0.000 -0.444 -1.724) 1.781 11.146 ( 0.000 -1.186 -1.668) 2.046 11.205 ( 0.000 3.561 0.202) 3.567 11.358 ( 0.000 0.166 -0.010) 0.166 11.365 ( 0.000 -0.131 -0.156) 0.204 11.398 ( 0.000 -5.276 -3.800) 6.503 11.667 ( 0.000 1.742 -1.303) 2.175 11.684 ( 0.000 0.750 -1.637) 1.801 15.562 ( 0.000 0.828 1.160) 1.426 15.588 ( 0.000 0.332 -0.025) 0.333 15.591 ( 0.000 -1.117 0.133) 1.125 15.609 ( 0.000 -0.950 0.106) 0.956 15.674 ( 0.000 -1.406 1.379) 1.970 15.687 ( 0.000 -0.917 1.807) 2.026 15.716 ( 0.000 1.381 1.450) 2.003 15.778 ( 0.000 -0.190 0.968) 0.987 15.849 ( 0.000 0.611 -0.499) 0.789 15.926 ( 0.000 0.641 0.887) 1.094 15.993 ( 0.000 -0.423 -1.768) 1.818 16.008 ( 0.000 0.270 -0.088) 0.284 25.968 ( 0.000 -0.011 0.144) 0.145 25.970 ( 0.000 -0.069 0.123) 0.141 25.982 ( 0.000 -0.046 0.543) 0.545 25.982 ( 0.000 -0.074 0.691) 0.695 28.136 ( 0.000 0.584 3.297) 3.349 28.154 ( 0.000 -0.194 2.747) 2.754 28.450 ( 0.000 -0.011 -1.338) 1.338 28.453 ( 0.000 -0.711 -2.642) 2.736 28.578 ( 0.000 -2.640 3.273) 4.205 28.599 ( 0.000 -2.306 3.261) 3.993 28.697 ( 0.000 -5.395 1.485) 5.596 28.726 ( 0.000 -5.941 3.739) 7.020 29.270 ( 0.000 5.694 -9.578) 11.143 29.305 ( 0.000 2.985 -9.414) 9.876 29.667 ( 0.000 7.378 -2.735) 7.869 29.807 ( 0.000 0.645 -6.283) 6.316 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.716 3.548 8.570) 10.406 0.847 ( 0.285 4.439 4.200) 6.118 0.889 ( 0.157 1.908 -0.238) 1.929 1.000 ( 1.264 4.479 1.274) 4.826 1.058 ( -7.454 -1.872 6.706) 10.200 1.139 ( -0.678 1.290 -2.106) 2.561 1.216 ( -0.658 -2.979 -0.990) 3.208 1.242 ( 0.394 -0.601 -1.180) 1.382 1.260 ( 0.402 0.640 0.577) 0.951 1.332 ( -1.556 -2.234 0.443) 2.758 1.390 ( 0.289 -1.052 -1.064) 1.524 1.415 ( -3.479 0.574 -4.409) 5.646 1.528 ( 4.026 4.898 -0.552) 6.364 1.606 ( 2.366 2.782 -3.766) 5.246 1.658 ( 1.250 0.603 -1.130) 1.790 1.695 ( 1.848 1.376 -1.707) 2.867 1.726 ( 2.748 -0.821 3.408) 4.454 1.786 ( -0.653 0.665 0.049) 0.933 1.810 ( 3.794 -3.874 1.538) 5.636 1.868 ( -2.211 -4.925 -4.429) 6.983 1.922 ( 0.851 -1.634 -2.425) 3.046 1.962 ( 1.103 -1.377 -1.853) 2.559 2.017 ( 2.357 1.114 -3.074) 4.031 2.058 ( -0.320 2.011 -1.801) 2.718 2.073 ( 1.907 3.507 1.854) 4.401 2.169 ( 1.142 -0.418 -0.685) 1.395 2.191 ( -3.020 1.641 1.629) 3.804 2.276 ( -1.377 -0.836 1.948) 2.528 2.345 ( 2.033 3.211 2.734) 4.682 2.363 ( 0.229 1.608 3.311) 3.688 2.427 ( -0.907 3.211 1.160) 3.532 2.497 ( -0.364 3.158 5.086) 5.998 2.506 ( 2.974 0.457 0.870) 3.133 2.594 ( 2.113 4.323 2.151) 5.270 2.658 ( 0.394 3.833 2.960) 4.859 2.708 ( -3.101 -0.507 1.162) 3.350 2.728 ( -3.883 4.656 1.555) 6.259 2.788 ( -2.855 4.479 1.877) 5.633 2.820 ( -0.408 0.946 2.746) 2.933 2.922 ( -2.448 0.056 0.535) 2.506 3.188 ( 1.951 1.712 1.286) 2.897 3.253 ( 3.594 -2.264 2.629) 4.995 3.365 ( -2.744 0.338 1.208) 3.017 3.453 ( -3.695 -3.938 1.214) 5.535 3.852 ( 2.751 0.279 2.341) 3.623 3.883 ( 1.984 -0.865 1.726) 2.769 3.958 ( -0.737 1.451 0.003) 1.627 4.004 ( -1.924 -0.536 -1.432) 2.457 4.080 ( 2.505 1.688 -1.064) 3.203 4.111 ( 5.588 1.373 -1.751) 6.014 4.173 ( 1.274 1.274 -0.797) 1.970 4.270 ( 2.340 -1.666 -0.748) 2.968 4.298 ( 1.958 -0.793 2.190) 3.042 4.311 ( -0.408 -0.972 0.801) 1.324 4.372 ( 1.202 2.050 1.563) 2.844 4.483 ( -1.876 -3.515 1.651) 4.313 4.715 ( -2.269 3.611 -5.813) 7.209 4.835 ( -3.935 6.488 -11.071) 13.422 4.926 ( 3.599 -3.306 -8.369) 9.692 5.180 ( -6.342 -6.762 -12.324) 15.422 11.124 ( 0.373 0.999 -1.097) 1.530 11.185 ( -1.076 2.654 -0.099) 2.865 11.198 ( 2.973 -1.940 -2.093) 4.122 11.349 ( -2.443 -4.042 -2.161) 5.194 11.411 ( 4.619 0.607 -0.635) 4.702 11.434 ( 4.091 -0.815 -1.994) 4.624 11.626 ( -3.781 1.684 -1.339) 4.351 11.644 ( -3.739 0.677 -1.721) 4.171 15.554 ( -0.295 0.370 1.634) 1.701 15.579 ( -0.968 -0.249 0.554) 1.142 15.579 ( -0.464 -0.847 0.682) 1.182 15.597 ( -0.893 -1.227 0.319) 1.551 15.702 ( 1.637 -0.061 1.495) 2.218 15.712 ( 1.720 0.027 0.686) 1.852 15.730 ( 1.434 0.166 1.330) 1.963 15.786 ( 0.419 -1.213 1.256) 1.796 15.850 ( 0.679 1.491 -0.632) 1.756 15.924 ( -0.166 0.341 0.581) 0.694 15.971 ( -1.789 -0.495 -0.974) 2.096 15.979 ( -2.624 -0.140 0.119) 2.630 25.969 ( 0.067 0.003 0.198) 0.209 25.971 ( 0.101 -0.084 0.157) 0.204 25.978 ( -0.282 -0.036 0.531) 0.602 25.980 ( -0.225 -0.118 0.503) 0.563 28.188 ( 4.659 0.682 2.649) 5.402 28.213 ( 5.025 -0.294 1.313) 5.202 28.408 ( -3.732 -0.053 -0.365) 3.750 28.421 ( -3.060 -0.336 -1.944) 3.640 28.592 ( 1.123 -2.834 2.578) 3.993 28.615 ( 1.428 -2.929 2.389) 4.040 28.666 ( -1.948 -4.464 1.809) 5.196 28.714 ( -1.683 -6.052 2.446) 6.741 29.308 ( 4.391 6.820 -7.849) 11.287 29.379 ( 5.503 3.173 -8.480) 10.596 29.615 ( -4.349 5.915 -3.215) 8.014 29.734 ( -6.370 0.592 -5.986) 8.761 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -3.969 -0.244 5.686) 6.939 0.866 ( 3.969 -0.244 5.686) 6.939 0.887 ( -5.731 0.462 3.624) 6.796 0.887 ( 5.731 0.462 3.624) 6.796 1.067 ( -5.495 6.838 3.485) 9.439 1.067 ( 5.495 6.838 3.485) 9.439 1.240 ( -1.819 -2.161 -1.072) 3.021 1.240 ( 1.819 -2.161 -1.072) 3.021 1.290 ( -2.959 -0.257 -3.319) 4.454 1.290 ( 2.959 -0.257 -3.319) 4.454 1.378 ( -1.664 -3.061 -0.864) 3.589 1.378 ( 1.664 -3.061 -0.864) 3.589 1.595 ( -2.381 3.974 -3.251) 5.660 1.595 ( 2.381 3.974 -3.251) 5.660 1.699 ( -1.793 0.872 -1.570) 2.538 1.699 ( 1.793 0.872 -1.570) 2.538 1.799 ( -2.543 -1.072 -1.360) 3.076 1.799 ( 2.543 -1.072 -1.360) 3.076 1.823 ( -2.223 -1.896 -0.727) 3.011 1.823 ( 2.223 -1.896 -0.727) 3.011 1.983 ( -5.034 2.299 -1.080) 5.639 1.983 ( 5.034 2.299 -1.080) 5.639 2.028 ( -2.111 -0.199 -3.169) 3.813 2.028 ( 2.111 -0.199 -3.169) 3.813 2.119 ( -2.660 2.252 2.143) 4.092 2.119 ( 2.660 2.252 2.143) 4.092 2.228 ( -3.223 -2.608 0.225) 4.152 2.228 ( 3.223 -2.608 0.225) 4.152 2.391 ( -1.626 4.223 3.741) 5.871 2.391 ( 1.626 4.223 3.741) 5.871 2.422 ( -3.783 3.793 3.221) 6.251 2.422 ( 3.783 3.793 3.221) 6.251 2.596 ( -4.187 2.009 2.353) 5.206 2.596 ( 4.187 2.009 2.353) 5.206 2.645 ( -2.811 3.550 1.054) 4.650 2.645 ( 2.811 3.550 1.054) 4.650 2.733 ( -2.320 3.738 1.310) 4.591 2.733 ( 2.320 3.738 1.310) 4.591 2.852 ( -3.282 -3.364 2.482) 5.315 2.852 ( 3.282 -3.364 2.482) 5.315 3.254 ( -3.669 2.069 2.379) 4.837 3.254 ( 3.669 2.069 2.379) 4.837 3.370 ( -3.824 -3.562 0.861) 5.297 3.370 ( 3.824 -3.562 0.861) 5.297 3.909 ( -1.670 0.991 1.065) 2.215 3.909 ( 1.670 0.991 1.065) 2.215 3.949 ( -2.107 -0.669 0.506) 2.267 3.949 ( 2.107 -0.669 0.506) 2.267 4.141 ( -2.471 2.952 0.938) 3.962 4.141 ( 2.471 2.952 0.938) 3.962 4.256 ( -4.781 0.816 0.602) 4.888 4.256 ( 4.781 0.816 0.602) 4.888 4.323 ( -1.516 -0.175 1.674) 2.265 4.323 ( 1.516 -0.175 1.674) 2.265 4.416 ( -3.653 -2.351 1.166) 4.498 4.416 ( 3.653 -2.351 1.166) 4.498 4.731 ( -3.926 6.947 -9.547) 12.442 4.731 ( 3.926 6.947 -9.547) 12.442 5.038 ( -6.574 -7.859 -12.405) 16.089 5.038 ( 6.574 -7.859 -12.405) 16.089 11.148 ( -1.734 2.461 -0.453) 3.045 11.148 ( 1.734 2.461 -0.453) 3.045 11.278 ( -4.030 -3.931 -2.563) 6.185 11.278 ( 4.030 -3.931 -2.563) 6.185 11.523 ( -5.560 1.340 -1.300) 5.866 11.523 ( 5.560 1.340 -1.300) 5.866 11.543 ( -5.524 0.362 -1.738) 5.803 11.543 ( 5.524 0.362 -1.738) 5.803 15.559 ( -0.762 -0.126 1.567) 1.747 15.559 ( 0.762 -0.126 1.567) 1.747 15.580 ( -0.568 -1.220 0.739) 1.535 15.580 ( 0.568 -1.220 0.739) 1.535 15.724 ( -0.394 1.108 0.701) 1.369 15.724 ( 0.394 1.108 0.701) 1.369 15.771 ( -1.821 -1.188 1.235) 2.501 15.771 ( 1.821 -1.188 1.235) 2.501 15.897 ( -3.196 0.972 -0.165) 3.345 15.897 ( 3.196 0.972 -0.165) 3.345 15.941 ( -0.585 -0.911 0.163) 1.095 15.941 ( 0.585 -0.911 0.163) 1.095 25.971 ( -0.156 0.026 0.325) 0.362 25.971 ( 0.156 0.026 0.325) 0.362 25.975 ( -0.161 -0.162 0.309) 0.384 25.975 ( 0.161 -0.162 0.309) 0.384 28.298 ( -3.879 0.959 1.109) 4.146 28.298 ( 3.879 0.959 1.109) 4.146 28.337 ( -3.478 -0.774 -0.654) 3.622 28.337 ( 3.478 -0.774 -0.654) 3.622 28.619 ( -1.397 -3.310 1.970) 4.098 28.619 ( 1.397 -3.310 1.970) 4.098 28.667 ( -2.301 -4.754 1.707) 5.551 28.667 ( 2.301 -4.754 1.707) 5.551 29.421 ( -4.469 8.121 -5.951) 11.015 29.421 ( 4.469 8.121 -5.951) 11.015 29.592 ( -5.403 -0.055 -5.715) 7.865 29.592 ( 5.403 -0.055 -5.715) 7.865 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 -8.421 -0.744) 8.454 0.855 ( 0.000 8.421 -0.744) 8.454 0.934 ( 0.000 -0.130 3.007) 3.010 0.934 ( 0.000 0.130 3.007) 3.010 1.162 ( 0.000 -1.747 -1.081) 2.055 1.162 ( 0.000 1.747 -1.081) 2.055 1.190 ( 0.000 -0.799 5.664) 5.720 1.190 ( 0.000 0.799 5.664) 5.720 1.304 ( 0.000 -3.170 -1.113) 3.359 1.304 ( 0.000 3.170 -1.113) 3.359 1.444 ( 0.000 -2.936 -2.386) 3.784 1.444 ( 0.000 2.936 -2.386) 3.784 1.541 ( 0.000 -2.784 -1.999) 3.427 1.541 ( 0.000 2.784 -1.999) 3.427 1.643 ( 0.000 -0.770 -2.875) 2.976 1.643 ( 0.000 0.770 -2.875) 2.976 1.725 ( 0.000 -3.706 6.620) 7.586 1.725 ( 0.000 3.706 6.620) 7.586 1.800 ( 0.000 -4.257 -5.151) 6.683 1.800 ( 0.000 4.257 -5.151) 6.683 1.914 ( 0.000 -2.905 -6.051) 6.712 1.914 ( 0.000 2.905 -6.051) 6.712 2.016 ( 0.000 -1.237 2.692) 2.962 2.016 ( 0.000 1.237 2.692) 2.962 2.161 ( 0.000 -2.956 -1.522) 3.324 2.161 ( 0.000 2.956 -1.522) 3.325 2.265 ( 0.000 -2.013 3.180) 3.763 2.265 ( 0.000 2.013 3.180) 3.763 2.365 ( 0.000 -0.530 3.465) 3.505 2.365 ( 0.000 0.530 3.465) 3.505 2.462 ( 0.000 -0.888 2.477) 2.631 2.462 ( 0.000 0.888 2.477) 2.631 2.572 ( 0.000 -5.233 2.982) 6.023 2.572 ( 0.000 5.233 2.982) 6.023 2.675 ( 0.000 -0.004 3.971) 3.971 2.675 ( 0.000 0.004 3.971) 3.971 2.847 ( 0.000 -0.305 0.953) 1.000 2.847 ( 0.000 0.305 0.953) 1.000 2.955 ( 0.000 -2.483 2.053) 3.222 2.955 ( 0.000 2.483 2.053) 3.222 3.185 ( 0.000 -0.415 0.498) 0.648 3.185 ( 0.000 0.415 0.498) 0.648 3.427 ( 0.000 -2.834 1.678) 3.294 3.427 ( 0.000 2.834 1.678) 3.294 3.833 ( 0.000 -1.276 2.201) 2.545 3.833 ( 0.000 1.276 2.201) 2.545 3.983 ( 0.000 -1.113 0.287) 1.150 3.983 ( 0.000 1.113 0.287) 1.150 4.071 ( 0.000 -0.603 -4.927) 4.964 4.071 ( 0.000 0.603 -4.927) 4.964 4.170 ( 0.000 -2.483 -2.380) 3.440 4.170 ( 0.000 2.483 -2.380) 3.440 4.306 ( 0.000 -0.410 2.007) 2.048 4.306 ( 0.000 0.410 2.007) 2.048 4.421 ( 0.000 -3.958 2.189) 4.523 4.421 ( 0.000 3.958 2.189) 4.523 4.783 ( 0.000 -0.952 -6.470) 6.540 4.783 ( 0.000 0.952 -6.470) 6.540 5.109 ( 0.000 -9.109 -10.453) 13.865 5.109 ( 0.000 9.109 -10.453) 13.865 11.131 ( 0.000 -0.334 -1.486) 1.523 11.131 ( 0.000 0.334 -1.486) 1.523 11.293 ( 0.000 -5.470 -2.098) 5.859 11.293 ( 0.000 5.470 -2.098) 5.859 11.362 ( 0.000 -0.182 -0.086) 0.201 11.362 ( 0.000 0.182 -0.086) 0.201 11.688 ( 0.000 -0.437 -1.852) 1.903 11.688 ( 0.000 0.437 -1.852) 1.903 15.574 ( 0.000 -0.549 0.419) 0.690 15.574 ( 0.000 0.549 0.419) 0.690 15.597 ( 0.000 -0.546 0.295) 0.621 15.597 ( 0.000 0.546 0.295) 0.621 15.668 ( 0.000 -0.742 1.191) 1.403 15.668 ( 0.000 0.742 1.191) 1.403 15.749 ( 0.000 -2.025 1.523) 2.534 15.749 ( 0.000 2.025 1.523) 2.534 15.892 ( 0.000 -2.980 -0.501) 3.022 15.892 ( 0.000 2.980 -0.501) 3.022 16.003 ( 0.000 -0.712 -0.101) 0.720 16.003 ( 0.000 0.712 -0.101) 0.720 25.969 ( 0.000 -0.042 0.141) 0.147 25.969 ( 0.000 0.042 0.141) 0.147 25.982 ( 0.000 -0.014 0.608) 0.608 25.982 ( 0.000 0.014 0.608) 0.608 28.147 ( 0.000 -0.548 3.102) 3.150 28.147 ( 0.000 0.548 3.102) 3.150 28.450 ( 0.000 -0.163 -0.772) 0.789 28.450 ( 0.000 0.163 -0.772) 0.789 28.569 ( 0.000 -1.079 2.220) 2.468 28.569 ( 0.000 1.079 2.220) 2.468 28.647 ( 0.000 -1.289 2.979) 3.246 28.647 ( 0.000 1.289 2.979) 3.246 29.332 ( 0.000 -0.723 -10.529) 10.553 29.332 ( 0.000 0.723 -10.529) 10.553 29.775 ( 0.000 -3.916 -4.175) 5.724 29.775 ( 0.000 3.916 -4.175) 5.724 ======================= Grid point 87 (35/60) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -0.090 -4.357 2.080) 4.829 0.838 ( -0.090 4.357 2.080) 4.829 0.948 ( -1.457 -4.114 3.394) 5.529 0.948 ( -1.457 4.114 3.394) 5.529 1.139 ( -0.936 -4.585 4.802) 6.705 1.139 ( -0.936 4.585 4.802) 6.705 1.188 ( 1.370 -2.633 -1.936) 3.544 1.188 ( 1.370 2.633 -1.936) 3.544 1.291 ( -0.984 -2.344 -0.388) 2.572 1.291 ( -0.984 2.344 -0.388) 2.572 1.403 ( -3.327 -1.686 -2.195) 4.327 1.403 ( -3.327 1.686 -2.195) 4.327 1.616 ( 4.034 -2.440 -3.082) 5.633 1.616 ( 4.034 2.440 -3.082) 5.633 1.686 ( 2.248 -1.777 -1.858) 3.415 1.686 ( 2.248 1.777 -1.858) 3.415 1.742 ( 1.979 -2.644 -0.601) 3.357 1.742 ( 1.979 2.644 -0.601) 3.357 1.802 ( 0.544 -1.495 0.222) 1.606 1.802 ( 0.544 1.495 0.222) 1.606 1.921 ( 1.849 -1.738 -4.821) 5.448 1.921 ( 1.849 1.738 -4.821) 5.448 2.049 ( 2.181 -1.617 0.052) 2.716 2.049 ( 2.181 1.617 0.052) 2.716 2.150 ( -1.129 -2.708 -0.762) 3.031 2.150 ( -1.129 2.708 -0.762) 3.031 2.230 ( -2.526 -2.943 2.093) 4.407 2.230 ( -2.526 2.943 2.093) 4.407 2.384 ( 2.010 -0.561 3.658) 4.211 2.384 ( 2.010 0.561 3.658) 4.211 2.479 ( 0.440 -2.007 2.444) 3.193 2.479 ( 0.440 2.007 2.444) 3.193 2.586 ( 1.769 -5.684 4.247) 7.313 2.586 ( 1.769 5.684 4.247) 7.313 2.686 ( 0.642 -0.880 3.024) 3.214 2.686 ( 0.642 0.880 3.024) 3.214 2.808 ( -3.356 -2.331 0.495) 4.116 2.808 ( -3.356 2.331 0.495) 4.116 2.886 ( -5.269 -3.691 2.926) 7.068 2.886 ( -5.269 3.691 2.926) 7.068 3.221 ( 3.198 -1.508 1.059) 3.691 3.221 ( 3.198 1.508 1.059) 3.691 3.390 ( -3.321 -2.482 1.728) 4.491 3.390 ( -3.321 2.482 1.728) 4.491 3.864 ( 2.698 -0.937 2.072) 3.529 3.864 ( 2.698 0.937 2.072) 3.529 3.984 ( -1.428 -1.295 -0.298) 1.951 3.984 ( -1.428 1.295 -0.298) 1.951 4.116 ( 4.842 -1.376 -2.244) 5.511 4.116 ( 4.842 1.376 -2.244) 5.511 4.212 ( 2.784 -2.897 -0.615) 4.065 4.212 ( 2.784 2.897 -0.615) 4.065 4.301 ( 0.368 -0.252 1.460) 1.527 4.301 ( 0.368 0.252 1.460) 1.527 4.419 ( -0.744 -3.020 2.570) 4.035 4.419 ( -0.744 3.020 2.570) 4.035 4.798 ( 1.831 -5.045 -8.605) 10.141 4.798 ( 1.831 5.045 -8.605) 10.141 5.031 ( -6.823 -8.777 -11.270) 15.830 5.031 ( -6.823 8.777 -11.270) 15.830 11.152 ( 1.991 -1.959 -1.491) 3.166 11.152 ( 1.991 1.959 -1.491) 3.166 11.263 ( -2.404 -4.628 -1.591) 5.453 11.263 ( -2.404 4.628 -1.591) 5.453 11.422 ( 4.988 -0.575 -1.054) 5.131 11.422 ( 4.988 0.575 -1.054) 5.131 11.647 ( -3.849 -0.467 -1.904) 4.320 11.647 ( -3.849 0.467 -1.904) 4.320 15.563 ( -0.573 -0.638 1.103) 1.397 15.563 ( -0.573 0.638 1.103) 1.397 15.583 ( -1.049 -0.455 0.320) 1.188 15.583 ( -1.049 0.455 0.320) 1.188 15.704 ( 2.582 -0.469 1.201) 2.886 15.704 ( 2.582 0.469 1.201) 2.886 15.754 ( 0.238 -1.830 1.179) 2.190 15.754 ( 0.238 1.830 1.179) 2.190 15.894 ( 0.386 -2.601 -0.387) 2.658 15.894 ( 0.386 2.601 -0.387) 2.658 15.974 ( -2.539 -0.472 0.168) 2.588 15.974 ( -2.539 0.472 0.168) 2.588 25.969 ( 0.089 -0.059 0.180) 0.210 25.969 ( 0.089 0.059 0.180) 0.210 25.978 ( -0.273 -0.059 0.508) 0.580 25.978 ( -0.273 0.059 0.508) 0.580 28.202 ( 4.884 -0.779 2.294) 5.452 28.202 ( 4.884 0.779 2.294) 5.452 28.415 ( -3.348 -0.511 -0.168) 3.391 28.415 ( -3.348 0.511 -0.168) 3.391 28.578 ( 0.847 -1.021 1.823) 2.254 28.578 ( 0.847 1.021 1.823) 2.254 28.632 ( -1.327 -1.794 2.287) 3.196 28.632 ( -1.327 1.794 2.287) 3.196 29.395 ( 5.735 -1.944 -8.989) 10.838 29.395 ( 5.735 1.944 -8.989) 10.838 29.706 ( -6.249 -3.435 -4.623) 8.499 29.706 ( -6.249 3.435 -4.623) 8.499 ======================= Grid point 89 (36/60) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -3.500 -1.073 4.395) 5.720 0.875 ( -2.821 0.283 4.395) 5.230 0.875 ( 2.821 -0.283 4.395) 5.230 0.875 ( 3.500 1.073 4.395) 5.720 1.177 ( -2.483 -4.445 1.325) 5.261 1.177 ( 2.048 -4.389 1.325) 5.021 1.177 ( -2.048 4.389 1.325) 5.021 1.177 ( 2.483 4.445 1.325) 5.261 1.317 ( -3.358 -2.955 -1.179) 4.626 1.317 ( 0.243 -2.435 -1.179) 2.716 1.317 ( -0.243 2.435 -1.179) 2.716 1.317 ( 3.358 2.955 -1.179) 4.626 1.680 ( -0.995 -3.602 -4.882) 6.148 1.680 ( -0.092 -3.568 -4.882) 6.048 1.680 ( 0.092 3.568 -4.882) 6.048 1.680 ( 0.995 3.602 -4.882) 6.148 1.789 ( -1.796 -1.092 -0.065) 2.103 1.789 ( 0.464 -0.664 -0.065) 0.813 1.789 ( -0.464 0.664 -0.065) 0.813 1.789 ( 1.796 1.092 -0.065) 2.103 2.018 ( -5.291 -1.072 -2.954) 6.154 2.018 ( -5.123 0.843 -2.954) 5.973 2.018 ( 5.123 -0.843 -2.954) 5.973 2.018 ( 5.291 1.072 -2.954) 6.154 2.170 ( -2.761 -3.117 1.582) 4.454 2.170 ( 1.356 -2.876 1.582) 3.551 2.170 ( -1.356 2.876 1.582) 3.551 2.170 ( 2.761 3.117 1.582) 4.454 2.448 ( -3.305 -1.393 2.927) 4.629 2.448 ( -3.026 1.224 2.927) 4.384 2.448 ( 3.026 -1.224 2.927) 4.384 2.448 ( 3.305 1.393 2.927) 4.629 2.649 ( -3.905 -3.110 3.390) 6.034 2.649 ( 3.856 -3.094 3.390) 5.994 2.649 ( -3.856 3.094 3.390) 5.994 2.649 ( 3.905 3.110 3.390) 6.034 2.793 ( -2.767 -2.585 2.307) 4.434 2.793 ( 1.365 -2.288 2.307) 3.524 2.793 ( -1.365 2.288 2.307) 3.524 2.793 ( 2.767 2.585 2.307) 4.434 3.305 ( -4.041 -3.039 1.616) 5.308 3.305 ( -0.110 -2.271 1.616) 2.790 3.305 ( 0.110 2.271 1.616) 2.790 3.305 ( 4.041 3.039 1.616) 5.308 3.930 ( -3.055 -0.987 0.752) 3.298 3.930 ( -2.350 -0.142 0.752) 2.472 3.930 ( 2.350 0.142 0.752) 2.472 3.930 ( 3.055 0.987 0.752) 3.298 4.209 ( -2.886 -3.862 0.587) 4.857 4.209 ( 2.548 -3.802 0.587) 4.614 4.209 ( -2.548 3.802 0.587) 4.614 4.209 ( 2.886 3.862 0.587) 4.857 4.366 ( -3.399 -2.683 2.307) 4.906 4.366 ( -1.463 -2.201 2.307) 3.508 4.366 ( 1.463 2.201 2.307) 3.508 4.366 ( 3.399 2.683 2.307) 4.906 4.881 ( -6.083 -8.466 -11.817) 15.758 4.881 ( 5.156 -8.311 -11.817) 15.340 4.881 ( -5.156 8.311 -11.817) 15.340 4.881 ( 6.083 8.466 -11.817) 15.758 11.206 ( -2.945 -3.569 -1.491) 4.861 11.206 ( 2.913 -3.563 -1.491) 4.837 11.206 ( -2.913 3.563 -1.491) 4.837 11.206 ( 2.945 3.569 -1.491) 4.861 11.541 ( -6.007 -0.504 -1.781) 6.286 11.541 ( -6.004 0.493 -1.781) 6.282 11.541 ( 6.004 -0.493 -1.781) 6.282 11.541 ( 6.007 0.504 -1.781) 6.286 15.563 ( -0.558 -0.598 1.037) 1.321 15.563 ( 0.333 -0.555 1.037) 1.222 15.563 ( -0.333 0.555 1.037) 1.222 15.563 ( 0.558 0.598 1.037) 1.321 15.747 ( -1.118 -1.268 1.021) 1.975 15.747 ( 0.740 -1.197 1.021) 1.738 15.747 ( -0.740 1.197 1.021) 1.738 15.747 ( 1.118 1.268 1.021) 1.975 15.919 ( -2.125 -1.244 0.100) 2.464 15.919 ( -0.131 -0.649 0.100) 0.670 15.919 ( 0.131 0.649 0.100) 0.670 15.919 ( 2.125 1.244 0.100) 2.464 25.973 ( -0.217 -0.103 0.313) 0.395 25.973 ( -0.104 -0.039 0.313) 0.333 25.973 ( 0.104 0.039 0.313) 0.333 25.973 ( 0.217 0.103 0.313) 0.395 28.319 ( -5.574 -1.017 0.899) 5.737 28.319 ( -5.306 0.551 0.899) 5.409 28.319 ( 5.306 -0.551 0.899) 5.409 28.319 ( 5.574 1.017 0.899) 5.737 28.602 ( -1.362 -1.569 1.623) 2.636 28.602 ( 1.147 -1.525 1.623) 2.505 28.602 ( -1.147 1.525 1.623) 2.505 28.602 ( 1.362 1.569 1.623) 2.636 29.547 ( -7.227 -4.298 -6.305) 10.510 29.547 ( -2.899 -2.741 -6.305) 7.461 29.547 ( 2.899 2.741 -6.305) 7.461 29.547 ( 7.227 4.298 -6.305) 10.510 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 0.000 -2.836) 2.836 0.817 ( 0.000 0.000 4.457) 4.457 0.880 ( 0.000 0.000 1.186) 1.186 0.935 ( 0.000 0.000 12.702) 12.702 1.014 ( 0.000 0.000 -3.718) 3.718 1.086 ( 0.000 0.000 -0.688) 0.688 1.230 ( 0.000 0.000 5.563) 5.563 1.231 ( 0.000 0.000 -3.019) 3.019 1.231 ( 0.000 0.000 -4.143) 4.143 1.400 ( 0.000 0.000 -1.415) 1.415 1.423 ( 0.000 0.000 2.096) 2.096 1.470 ( 0.000 0.000 1.237) 1.237 1.501 ( 0.000 0.000 -0.685) 0.685 1.524 ( 0.000 0.000 2.564) 2.564 1.672 ( 0.000 0.000 15.410) 15.410 1.748 ( 0.000 0.000 -5.310) 5.310 1.762 ( 0.000 0.000 -4.634) 4.634 1.808 ( 0.000 0.000 1.203) 1.203 1.837 ( 0.000 0.000 2.262) 2.262 1.842 ( 0.000 0.000 0.144) 0.144 1.863 ( 0.000 0.000 -0.068) 0.068 1.913 ( 0.000 0.000 1.867) 1.867 1.976 ( 0.000 0.000 -3.337) 3.337 2.078 ( 0.000 0.000 -2.308) 2.308 2.144 ( 0.000 0.000 2.326) 2.326 2.156 ( 0.000 0.000 -4.760) 4.760 2.175 ( 0.000 0.000 1.085) 1.085 2.227 ( 0.000 0.000 -1.044) 1.044 2.245 ( 0.000 0.000 0.575) 0.575 2.262 ( 0.000 0.000 -0.289) 0.289 2.344 ( 0.000 0.000 -0.837) 0.837 2.377 ( 0.000 0.000 -2.155) 2.155 2.472 ( 0.000 0.000 0.446) 0.446 2.509 ( 0.000 0.000 -4.180) 4.180 2.554 ( 0.000 0.000 1.252) 1.252 2.584 ( 0.000 0.000 0.040) 0.040 2.715 ( 0.000 0.000 3.627) 3.627 2.741 ( 0.000 0.000 1.864) 1.864 2.787 ( 0.000 0.000 3.106) 3.106 2.873 ( 0.000 0.000 -2.815) 2.815 3.177 ( 0.000 0.000 0.116) 0.116 3.243 ( 0.000 0.000 -1.543) 1.543 3.489 ( 0.000 0.000 2.376) 2.376 3.547 ( 0.000 0.000 -3.872) 3.872 3.907 ( 0.000 0.000 3.548) 3.548 3.929 ( 0.000 0.000 0.892) 0.892 3.947 ( 0.000 0.000 0.210) 0.210 3.968 ( 0.000 0.000 -0.892) 0.892 3.968 ( 0.000 0.000 3.061) 3.061 4.131 ( 0.000 0.000 2.232) 2.232 4.138 ( 0.000 0.000 -3.496) 3.496 4.255 ( 0.000 0.000 -3.706) 3.706 4.309 ( 0.000 0.000 3.215) 3.215 4.324 ( 0.000 0.000 1.314) 1.314 4.383 ( 0.000 0.000 10.352) 10.352 4.494 ( 0.000 0.000 -4.602) 4.602 4.506 ( 0.000 0.000 -8.584) 8.584 4.787 ( 0.000 0.000 -2.038) 2.038 4.850 ( 0.000 0.000 -0.343) 0.343 5.074 ( 0.000 0.000 -15.510) 15.510 11.113 ( 0.000 0.000 -1.116) 1.116 11.134 ( 0.000 0.000 -2.008) 2.008 11.233 ( 0.000 0.000 3.804) 3.804 11.356 ( 0.000 0.000 0.112) 0.112 11.363 ( 0.000 0.000 -0.225) 0.225 11.410 ( 0.000 0.000 -5.201) 5.201 11.621 ( 0.000 0.000 0.495) 0.495 11.644 ( 0.000 0.000 -0.696) 0.696 15.564 ( 0.000 0.000 1.537) 1.537 15.612 ( 0.000 0.000 0.060) 0.060 15.644 ( 0.000 0.000 1.068) 1.068 15.690 ( 0.000 0.000 -0.978) 0.978 15.690 ( 0.000 0.000 -0.189) 0.189 15.699 ( 0.000 0.000 0.259) 0.259 15.758 ( 0.000 0.000 2.863) 2.863 15.797 ( 0.000 0.000 1.217) 1.217 15.816 ( 0.000 0.000 3.490) 3.490 15.909 ( 0.000 0.000 0.219) 0.219 15.939 ( 0.000 0.000 -2.517) 2.517 15.967 ( 0.000 0.000 -3.172) 3.172 25.971 ( 0.000 0.000 0.090) 0.090 25.973 ( 0.000 0.000 0.034) 0.034 25.995 ( 0.000 0.000 0.503) 0.503 25.998 ( 0.000 0.000 0.454) 0.454 28.199 ( 0.000 0.000 4.222) 4.222 28.206 ( 0.000 0.000 3.336) 3.336 28.382 ( 0.000 0.000 -4.982) 4.982 28.392 ( 0.000 0.000 -5.829) 5.829 28.722 ( 0.000 0.000 -0.007) 0.007 28.774 ( 0.000 0.000 -2.774) 2.774 28.796 ( 0.000 0.000 6.519) 6.519 28.962 ( 0.000 0.000 -1.838) 1.838 29.002 ( 0.000 0.000 1.936) 1.936 29.195 ( 0.000 0.000 -7.450) 7.450 29.393 ( 0.000 0.000 3.235) 3.235 29.577 ( 0.000 0.000 -5.949) 5.949 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.535 0.000 -1.736) 1.817 0.835 ( 0.537 0.000 0.590) 0.798 0.922 ( 0.445 0.000 13.863) 13.870 0.924 ( 3.936 0.000 1.399) 4.177 1.017 ( 0.469 0.000 -3.349) 3.381 1.068 ( -0.137 0.000 -0.202) 0.244 1.158 ( -6.497 0.000 8.130) 10.407 1.279 ( 1.019 0.000 -3.673) 3.812 1.290 ( 2.747 0.000 -2.148) 3.487 1.319 ( -0.417 0.000 0.686) 0.803 1.368 ( -6.388 0.000 2.138) 6.736 1.486 ( -2.170 0.000 -1.484) 2.629 1.489 ( 2.304 0.000 -0.451) 2.348 1.546 ( 1.812 0.000 -3.632) 4.059 1.698 ( -2.345 0.000 -1.962) 3.057 1.716 ( -0.743 0.000 -4.017) 4.085 1.791 ( 5.981 0.000 8.919) 10.739 1.793 ( -1.499 0.000 1.952) 2.461 1.822 ( 0.095 0.000 1.590) 1.593 1.869 ( -0.230 0.000 -3.535) 3.542 1.871 ( 1.060 0.000 -0.006) 1.060 1.946 ( 1.346 0.000 1.322) 1.887 1.949 ( -1.810 0.000 -2.809) 3.342 2.128 ( -2.639 0.000 2.114) 3.381 2.144 ( 5.179 0.000 0.225) 5.184 2.155 ( -0.683 0.000 1.290) 1.459 2.188 ( 3.091 0.000 -2.221) 3.806 2.212 ( 1.233 0.000 -0.793) 1.466 2.240 ( 0.934 0.000 2.350) 2.529 2.285 ( -2.284 0.000 -2.628) 3.482 2.370 ( -5.554 0.000 2.012) 5.907 2.382 ( 4.994 0.000 1.168) 5.129 2.431 ( 2.693 0.000 -0.912) 2.844 2.539 ( -4.448 0.000 -0.944) 4.547 2.558 ( 0.362 0.000 1.107) 1.165 2.585 ( -0.140 0.000 0.012) 0.141 2.646 ( 0.331 0.000 3.098) 3.116 2.745 ( -1.382 0.000 2.160) 2.565 2.768 ( 0.307 0.000 -2.244) 2.265 2.890 ( -0.487 0.000 -3.524) 3.558 3.194 ( 2.624 0.000 2.416) 3.567 3.310 ( 4.838 0.000 -2.876) 5.629 3.436 ( -4.577 0.000 3.199) 5.584 3.513 ( -3.071 0.000 -2.572) 4.006 3.911 ( 1.482 0.000 3.629) 3.920 3.934 ( -0.264 0.000 1.095) 1.126 3.957 ( -0.802 0.000 3.197) 3.296 3.965 ( 1.481 0.000 1.920) 2.425 4.016 ( 3.322 0.000 -2.546) 4.186 4.129 ( -1.056 0.000 -3.622) 3.773 4.167 ( 2.218 0.000 1.991) 2.981 4.232 ( -0.948 0.000 -0.186) 0.966 4.307 ( 0.094 0.000 2.740) 2.742 4.328 ( 0.013 0.000 0.678) 0.678 4.443 ( 4.890 0.000 6.335) 8.003 4.482 ( -0.942 0.000 -5.395) 5.477 4.493 ( -0.964 0.000 -6.151) 6.226 4.695 ( -6.089 0.000 2.418) 6.551 4.909 ( 3.136 0.000 -7.052) 7.718 5.036 ( -3.122 0.000 -14.784) 15.110 11.105 ( 0.483 0.000 0.623) 0.788 11.189 ( 2.936 0.000 -2.356) 3.764 11.200 ( -1.711 0.000 2.564) 3.083 11.374 ( -3.350 0.000 -5.150) 6.144 11.393 ( 3.487 0.000 0.231) 3.495 11.406 ( 3.876 0.000 -0.386) 3.895 11.581 ( -3.595 0.000 0.491) 3.628 11.605 ( -3.656 0.000 -0.693) 3.721 15.573 ( 0.832 0.000 1.569) 1.776 15.609 ( -0.437 0.000 0.593) 0.736 15.653 ( 0.865 0.000 1.171) 1.456 15.686 ( -0.167 0.000 -0.145) 0.222 15.689 ( -0.250 0.000 -0.168) 0.301 15.695 ( -0.330 0.000 -0.026) 0.331 15.784 ( 1.974 0.000 2.467) 3.160 15.826 ( 2.265 0.000 1.050) 2.497 15.829 ( 1.361 0.000 2.086) 2.490 15.893 ( -0.953 0.000 -0.160) 0.967 15.919 ( -1.870 0.000 -2.019) 2.752 15.957 ( -1.120 0.000 -2.817) 3.031 25.973 ( 0.182 0.000 0.154) 0.238 25.975 ( 0.207 0.000 0.057) 0.215 25.991 ( -0.360 0.000 0.440) 0.568 25.993 ( -0.403 0.000 0.370) 0.547 28.232 ( 2.781 0.000 2.958) 4.060 28.232 ( 2.500 0.000 2.108) 3.270 28.354 ( -2.194 0.000 -3.797) 4.385 28.378 ( -1.834 0.000 -4.302) 4.676 28.729 ( 0.752 0.000 0.086) 0.757 28.769 ( -0.588 0.000 -1.601) 1.706 28.811 ( 1.512 0.000 5.505) 5.708 28.927 ( -2.997 0.000 -0.088) 2.998 29.028 ( 2.464 0.000 -0.200) 2.472 29.166 ( -2.693 0.000 -6.554) 7.086 29.424 ( 2.709 0.000 1.167) 2.950 29.551 ( -2.324 0.000 -4.960) 5.477 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -1.423 0.000 -0.626) 1.555 0.820 ( 1.423 0.000 -0.626) 1.555 0.998 ( -2.492 0.000 -5.414) 5.960 0.998 ( 2.492 0.000 -5.414) 5.960 0.999 ( -6.883 0.000 12.314) 14.107 0.999 ( 6.883 0.000 12.314) 14.107 1.159 ( -8.364 0.000 6.724) 10.732 1.159 ( 8.364 0.000 6.724) 10.732 1.308 ( -1.657 0.000 -2.325) 2.855 1.308 ( 1.657 0.000 -2.325) 2.855 1.414 ( -4.544 0.000 -3.276) 5.601 1.414 ( 4.544 0.000 -3.276) 5.601 1.544 ( -2.454 0.000 -2.280) 3.350 1.544 ( 2.454 0.000 -2.280) 3.350 1.698 ( -1.547 0.000 -5.016) 5.249 1.698 ( 1.547 0.000 -5.016) 5.249 1.795 ( -1.574 0.000 2.807) 3.219 1.795 ( 1.574 0.000 2.807) 3.219 1.837 ( -1.754 0.000 -4.592) 4.916 1.837 ( 1.754 0.000 -4.592) 4.916 1.907 ( -2.191 0.000 -1.565) 2.693 1.907 ( 2.191 0.000 -1.565) 2.693 2.080 ( -9.104 0.000 8.226) 12.269 2.080 ( 9.104 0.000 8.226) 12.269 2.122 ( -1.660 0.000 0.632) 1.776 2.122 ( 1.660 0.000 0.632) 1.776 2.246 ( -1.713 0.000 -1.346) 2.178 2.246 ( 1.713 0.000 -1.346) 2.178 2.272 ( -4.665 0.000 -1.638) 4.944 2.272 ( 4.665 0.000 -1.638) 4.944 2.371 ( -8.708 0.000 6.801) 11.049 2.371 ( 8.708 0.000 6.801) 11.049 2.451 ( -1.240 0.000 0.573) 1.366 2.451 ( 1.240 0.000 0.573) 1.366 2.572 ( -0.975 0.000 0.266) 1.011 2.572 ( 0.975 0.000 0.266) 1.011 2.700 ( -2.512 0.000 0.523) 2.566 2.700 ( 2.512 0.000 0.523) 2.566 2.828 ( -4.593 0.000 -5.654) 7.285 2.828 ( 4.593 0.000 -5.654) 7.285 3.295 ( -6.230 0.000 3.094) 6.956 3.295 ( 6.230 0.000 3.094) 6.956 3.432 ( -4.442 0.000 -1.328) 4.636 3.432 ( 4.442 0.000 -1.328) 4.636 3.940 ( -0.729 0.000 2.328) 2.439 3.940 ( 0.729 0.000 2.328) 2.439 3.955 ( -2.146 0.000 3.712) 4.288 3.955 ( 2.146 0.000 3.712) 4.288 4.086 ( -3.059 0.000 -3.747) 4.837 4.086 ( 3.059 0.000 -3.747) 4.837 4.209 ( -1.928 0.000 1.035) 2.188 4.209 ( 1.928 0.000 1.035) 2.188 4.318 ( -0.829 0.000 1.114) 1.389 4.318 ( 0.829 0.000 1.114) 1.389 4.476 ( -0.492 0.000 -4.818) 4.843 4.476 ( 0.492 0.000 -4.818) 4.843 4.564 ( -6.444 0.000 4.467) 7.841 4.564 ( 6.444 0.000 4.467) 7.841 4.969 ( -3.026 0.000 -12.507) 12.868 4.969 ( 3.026 0.000 -12.507) 12.868 11.138 ( -2.546 0.000 2.573) 3.620 11.138 ( 2.546 0.000 2.573) 3.620 11.286 ( -4.803 0.000 -4.673) 6.701 11.286 ( 4.803 0.000 -4.673) 6.701 11.483 ( -3.705 0.000 0.224) 3.712 11.483 ( 3.705 0.000 0.224) 3.712 11.510 ( -3.995 0.000 -0.425) 4.018 11.510 ( 3.995 0.000 -0.425) 4.018 15.593 ( -0.966 0.000 1.368) 1.675 15.593 ( 0.966 0.000 1.368) 1.675 15.675 ( -1.042 0.000 0.991) 1.438 15.675 ( 1.042 0.000 0.991) 1.438 15.688 ( -0.298 0.000 -0.266) 0.399 15.688 ( 0.298 0.000 -0.266) 0.399 15.827 ( -1.913 0.000 2.124) 2.858 15.827 ( 1.913 0.000 2.124) 2.858 15.871 ( -2.494 0.000 -0.452) 2.535 15.871 ( 2.494 0.000 -0.452) 2.535 15.917 ( -2.591 0.000 -2.036) 3.296 15.917 ( 2.591 0.000 -2.036) 3.296 25.978 ( -0.147 0.000 0.233) 0.276 25.978 ( 0.147 0.000 0.233) 0.276 25.985 ( -0.144 0.000 0.243) 0.282 25.985 ( 0.144 0.000 0.243) 0.282 28.282 ( -1.112 0.000 0.167) 1.125 28.282 ( 1.112 0.000 0.167) 1.125 28.324 ( -1.939 0.000 -1.534) 2.472 28.324 ( 1.939 0.000 -1.534) 2.472 28.750 ( -1.104 0.000 -0.172) 1.117 28.750 ( 1.104 0.000 -0.172) 1.117 28.860 ( -3.126 0.000 2.953) 4.300 28.860 ( 3.126 0.000 2.953) 4.300 29.095 ( -3.724 0.000 -3.949) 5.428 29.095 ( 3.724 0.000 -3.949) 5.428 29.490 ( -3.376 0.000 -2.351) 4.114 29.490 ( 3.376 0.000 -2.351) 4.114 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 2.586 -2.278) 3.446 0.841 ( 0.000 2.188 5.072) 5.524 0.899 ( 0.000 1.296 3.075) 3.337 0.958 ( 0.000 2.233 9.251) 9.517 1.068 ( 0.000 5.190 -1.508) 5.405 1.070 ( 0.000 -0.040 -0.371) 0.373 1.204 ( 0.000 -1.595 0.329) 1.629 1.269 ( 0.000 2.418 0.149) 2.422 1.272 ( 0.000 3.023 -3.477) 4.608 1.387 ( 0.000 -1.371 -1.152) 1.791 1.417 ( 0.000 -0.446 3.520) 3.548 1.464 ( 0.000 -0.481 0.542) 0.725 1.468 ( 0.000 -2.785 0.326) 2.804 1.503 ( 0.000 -1.775 0.414) 1.823 1.656 ( 0.000 -0.399 6.981) 6.993 1.710 ( 0.000 -4.137 -0.697) 4.195 1.715 ( 0.000 -1.535 -2.882) 3.265 1.810 ( 0.000 -1.837 -3.252) 3.735 1.813 ( 0.000 -1.362 2.512) 2.858 1.904 ( 0.000 -0.720 -2.782) 2.874 1.906 ( 0.000 4.282 -1.659) 4.592 1.923 ( 0.000 0.082 1.857) 1.859 1.953 ( 0.000 -0.936 -4.206) 4.309 2.001 ( 0.000 -5.584 -0.605) 5.616 2.153 ( 0.000 -0.101 5.189) 5.190 2.155 ( 0.000 0.526 1.976) 2.045 2.180 ( 0.000 3.443 0.052) 3.443 2.268 ( 0.000 3.236 0.396) 3.260 2.292 ( 0.000 4.037 1.029) 4.166 2.326 ( 0.000 4.254 -1.950) 4.680 2.374 ( 0.000 3.057 -1.870) 3.583 2.418 ( 0.000 6.702 0.597) 6.728 2.503 ( 0.000 -0.131 -1.221) 1.228 2.567 ( 0.000 7.680 0.890) 7.732 2.597 ( 0.000 1.214 1.928) 2.278 2.648 ( 0.000 7.463 -0.862) 7.513 2.736 ( 0.000 2.318 1.096) 2.564 2.764 ( 0.000 2.420 1.125) 2.669 2.824 ( 0.000 3.733 2.769) 4.648 2.876 ( 0.000 0.552 -2.067) 2.140 3.183 ( 0.000 0.548 0.528) 0.761 3.239 ( 0.000 -0.395 -0.998) 1.073 3.469 ( 0.000 -2.047 2.117) 2.944 3.529 ( 0.000 -1.971 -3.287) 3.833 3.888 ( 0.000 -1.523 2.827) 3.211 3.904 ( 0.000 -1.315 0.936) 1.614 3.952 ( 0.000 0.404 0.460) 0.612 3.971 ( 0.000 0.264 -0.884) 0.923 3.979 ( 0.000 0.155 1.450) 1.458 4.112 ( 0.000 -1.786 1.572) 2.380 4.130 ( 0.000 -0.919 -2.641) 2.797 4.227 ( 0.000 -2.451 -3.456) 4.237 4.326 ( 0.000 1.159 3.922) 4.090 4.327 ( 0.000 0.101 0.933) 0.938 4.375 ( 0.000 0.218 4.322) 4.328 4.500 ( 0.000 0.419 -3.600) 3.624 4.585 ( 0.000 7.032 -4.881) 8.559 4.755 ( 0.000 -3.108 -2.068) 3.733 4.823 ( 0.000 -2.516 -0.783) 2.635 5.067 ( 0.000 -0.834 -14.420) 14.444 11.110 ( 0.000 -0.308 -1.084) 1.127 11.128 ( 0.000 -0.634 -1.832) 1.939 11.224 ( 0.000 -0.625 3.412) 3.469 11.357 ( 0.000 0.084 0.093) 0.125 11.363 ( 0.000 -0.009 -0.202) 0.202 11.386 ( 0.000 -2.454 -4.813) 5.402 11.630 ( 0.000 0.902 0.152) 0.914 11.649 ( 0.000 0.464 -0.798) 0.924 15.574 ( 0.000 0.936 1.533) 1.796 15.611 ( 0.000 -2.008 0.995) 2.241 15.611 ( 0.000 -0.432 0.075) 0.438 15.641 ( 0.000 -2.363 -0.130) 2.367 15.710 ( 0.000 0.599 0.457) 0.753 15.725 ( 0.000 1.631 -0.212) 1.645 15.760 ( 0.000 -2.169 2.361) 3.206 15.761 ( 0.000 -0.011 1.878) 1.878 15.875 ( 0.000 -2.251 -0.149) 2.255 15.884 ( 0.000 4.626 1.271) 4.797 15.957 ( 0.000 -1.173 -3.139) 3.351 15.970 ( 0.000 1.885 -1.671) 2.519 25.971 ( 0.000 -0.023 0.096) 0.099 25.972 ( 0.000 -0.032 0.043) 0.054 25.994 ( 0.000 -0.099 0.488) 0.498 25.996 ( 0.000 -0.127 0.442) 0.460 28.202 ( 0.000 0.275 4.218) 4.227 28.211 ( 0.000 0.396 3.450) 3.472 28.384 ( 0.000 0.441 -4.416) 4.438 28.387 ( 0.000 -0.125 -4.852) 4.853 28.694 ( 0.000 -3.127 1.223) 3.358 28.750 ( 0.000 -3.837 2.427) 4.540 28.772 ( 0.000 -1.696 1.186) 2.070 28.897 ( 0.000 -5.440 1.181) 5.567 29.034 ( 0.000 2.939 -3.322) 4.435 29.144 ( 0.000 -2.344 -6.056) 6.493 29.494 ( 0.000 7.783 0.877) 7.832 29.631 ( 0.000 4.626 -5.539) 7.217 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.428 2.408 -1.279) 2.760 0.860 ( 0.221 2.531 1.552) 2.977 0.942 ( 4.578 1.173 8.066) 9.349 0.963 ( 1.316 3.561 5.256) 6.483 1.049 ( 0.211 1.487 1.135) 1.882 1.083 ( 0.155 4.064 -2.755) 4.912 1.200 ( -4.331 3.191 5.287) 7.543 1.256 ( 1.956 -1.190 -1.272) 2.619 1.290 ( -3.151 -0.819 -1.564) 3.611 1.323 ( -3.038 0.135 0.961) 3.189 1.377 ( -1.224 0.439 0.330) 1.342 1.456 ( 1.250 -3.350 0.817) 3.668 1.478 ( -1.181 -0.579 -1.727) 2.171 1.528 ( 2.556 -0.986 -3.196) 4.210 1.667 ( -0.936 -4.141 0.766) 4.314 1.695 ( 0.852 -1.734 1.388) 2.379 1.710 ( -0.907 -0.210 -4.813) 4.902 1.793 ( 1.236 -3.943 -0.273) 4.141 1.846 ( -3.417 0.040 -5.973) 6.881 1.878 ( 1.363 1.004 3.255) 3.669 1.905 ( -1.708 0.856 -1.251) 2.284 1.940 ( 0.558 -0.154 -3.059) 3.113 1.963 ( 2.238 1.340 1.542) 3.030 2.030 ( 1.281 -5.812 0.633) 5.985 2.108 ( 1.092 0.058 2.690) 2.904 2.198 ( 2.175 0.658 1.758) 2.873 2.205 ( -0.832 0.527 2.535) 2.719 2.259 ( 1.975 5.879 -0.561) 6.227 2.275 ( -1.572 2.183 -0.914) 2.841 2.341 ( 0.354 4.114 -1.499) 4.393 2.377 ( 0.208 2.063 1.324) 2.460 2.459 ( 3.390 6.972 2.355) 8.103 2.531 ( -1.286 6.384 2.347) 6.922 2.558 ( 1.351 1.626 0.026) 2.114 2.578 ( -1.072 3.895 0.611) 4.086 2.644 ( -2.561 5.394 0.448) 5.988 2.688 ( -0.589 3.144 2.356) 3.973 2.758 ( -2.078 1.956 2.364) 3.705 2.807 ( 0.729 4.176 -2.600) 4.973 2.893 ( 0.049 0.275 -1.867) 1.887 3.200 ( 2.420 0.598 2.191) 3.319 3.302 ( 4.645 -0.878 -2.360) 5.284 3.418 ( -4.434 -1.787 2.850) 5.566 3.493 ( -3.095 -1.997 -2.202) 4.291 3.907 ( 1.968 0.034 2.770) 3.398 3.923 ( 0.634 -1.318 1.368) 2.003 3.948 ( 0.351 0.519 1.639) 1.755 3.986 ( 0.411 0.597 1.646) 1.799 4.024 ( 4.217 0.949 -2.199) 4.850 4.119 ( 0.594 -1.477 -1.210) 2.000 4.155 ( 2.116 -0.146 1.113) 2.395 4.244 ( 0.547 0.966 -1.866) 2.171 4.330 ( 0.476 0.159 0.803) 0.946 4.343 ( 0.771 2.624 2.724) 3.860 4.401 ( 2.866 -2.791 2.585) 4.762 4.503 ( 0.646 0.904 -2.901) 3.107 4.534 ( -4.163 4.431 -4.269) 7.428 4.673 ( -5.553 -2.111 1.213) 6.063 4.868 ( 2.345 -4.030 -6.654) 8.124 5.011 ( -4.629 -2.497 -14.063) 15.014 11.105 ( 0.645 0.077 0.392) 0.758 11.178 ( 3.589 -1.096 -2.972) 4.787 11.195 ( -2.340 -0.296 3.038) 3.846 11.349 ( -3.030 -2.354 -4.333) 5.788 11.397 ( 3.676 0.312 0.060) 3.690 11.409 ( 3.838 0.181 -0.728) 3.910 11.590 ( -3.650 0.853 0.151) 3.751 11.609 ( -3.687 0.431 -0.807) 3.798 15.579 ( 0.496 0.501 1.502) 1.659 15.605 ( -0.504 -0.492 0.666) 0.969 15.616 ( 0.505 -2.358 0.845) 2.555 15.639 ( -0.221 -2.717 -0.082) 2.727 15.708 ( -0.058 1.151 0.529) 1.268 15.721 ( -0.286 1.264 0.084) 1.299 15.780 ( 1.764 -0.929 2.189) 2.960 15.803 ( 3.350 -0.397 1.156) 3.566 15.860 ( -1.370 -1.369 0.677) 2.051 15.891 ( 0.662 2.971 0.048) 3.045 15.936 ( -1.731 0.328 -2.136) 2.769 15.959 ( -1.185 0.416 -2.065) 2.417 25.973 ( 0.174 -0.028 0.154) 0.234 25.974 ( 0.193 -0.053 0.068) 0.212 25.989 ( -0.366 -0.108 0.430) 0.575 25.992 ( -0.402 -0.126 0.364) 0.557 28.235 ( 2.966 0.290 2.944) 4.189 28.239 ( 2.456 0.597 2.254) 3.386 28.358 ( -2.064 0.617 -3.413) 4.036 28.373 ( -1.759 -0.150 -3.536) 3.953 28.699 ( 0.526 -3.263 1.008) 3.455 28.744 ( -1.414 -2.576 -1.002) 3.105 28.762 ( 0.764 -4.471 4.494) 6.385 28.864 ( -3.114 -5.617 0.306) 6.430 29.080 ( 4.554 4.817 -2.129) 6.962 29.186 ( 2.348 2.118 -5.954) 6.742 29.475 ( -1.018 4.707 0.169) 4.819 29.585 ( -4.005 3.004 -4.918) 7.018 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -1.292 2.300 0.179) 2.644 0.844 ( 1.292 2.300 0.179) 2.644 1.006 ( -1.293 2.803 1.179) 3.304 1.006 ( 1.293 2.803 1.179) 3.304 1.088 ( -1.792 5.455 6.124) 8.395 1.088 ( 1.792 5.455 6.124) 8.395 1.148 ( -7.496 -0.305 4.149) 8.573 1.148 ( 7.496 -0.305 4.149) 8.573 1.282 ( -0.786 -2.179 -1.426) 2.720 1.282 ( 0.786 -2.179 -1.426) 2.720 1.422 ( -3.074 -0.079 -2.807) 4.163 1.422 ( 3.074 -0.079 -2.807) 4.163 1.523 ( -3.315 -1.686 -1.540) 4.025 1.523 ( 3.315 -1.686 -1.540) 4.025 1.683 ( -1.664 -2.058 -1.301) 2.949 1.683 ( 1.664 -2.058 -1.301) 2.949 1.742 ( -4.314 -1.537 -6.576) 8.013 1.742 ( 4.314 -1.537 -6.576) 8.013 1.838 ( -2.799 -1.799 -0.358) 3.346 1.838 ( 2.799 -1.799 -0.358) 3.346 1.924 ( -1.579 1.072 -0.929) 2.122 1.924 ( 1.579 1.072 -0.929) 2.122 2.035 ( -2.025 -2.448 1.558) 3.538 2.035 ( 2.025 -2.448 1.558) 3.538 2.147 ( -2.639 2.047 3.857) 5.102 2.147 ( 2.639 2.047 3.857) 5.102 2.241 ( -1.848 -0.047 -0.891) 2.052 2.241 ( 1.848 -0.047 -0.891) 2.052 2.323 ( -2.450 2.764 -1.860) 4.136 2.323 ( 2.450 2.764 -1.860) 4.136 2.434 ( -5.794 5.772 6.862) 10.676 2.434 ( 5.794 5.772 6.862) 10.676 2.532 ( -3.139 7.741 1.232) 8.444 2.532 ( 3.139 7.741 1.232) 8.444 2.600 ( -1.481 2.452 0.657) 2.939 2.600 ( 1.481 2.452 0.657) 2.939 2.708 ( -1.925 1.235 1.388) 2.675 2.708 ( 1.925 1.235 1.388) 2.675 2.857 ( -3.046 2.716 -3.770) 5.556 2.857 ( 3.046 2.716 -3.770) 5.556 3.292 ( -5.771 -0.277 2.697) 6.377 3.292 ( 5.771 -0.277 2.697) 6.377 3.413 ( -4.416 -1.939 -1.145) 4.957 3.413 ( 4.416 -1.939 -1.145) 4.957 3.930 ( -0.158 -0.325 1.701) 1.739 3.930 ( 0.158 -0.325 1.701) 1.739 3.972 ( -1.612 0.644 2.576) 3.106 3.972 ( 1.612 0.644 2.576) 3.106 4.113 ( -2.979 2.536 -1.264) 4.111 4.113 ( 2.979 2.536 -1.264) 4.111 4.207 ( -3.634 0.861 -0.258) 3.744 4.207 ( 3.634 0.861 -0.258) 3.744 4.345 ( -0.644 2.052 1.529) 2.639 4.345 ( 0.644 2.052 1.529) 2.639 4.461 ( -2.554 -1.466 -2.285) 3.727 4.461 ( 2.554 -1.466 -2.285) 3.727 4.559 ( -4.915 -0.192 1.151) 5.052 4.559 ( 4.915 -0.192 1.151) 5.052 4.921 ( -3.396 -4.896 -12.180) 13.560 4.921 ( 3.396 -4.896 -12.180) 13.560 11.139 ( -2.436 0.209 2.067) 3.202 11.139 ( 2.436 0.209 2.067) 3.202 11.267 ( -4.479 -1.847 -4.111) 6.354 11.267 ( 4.479 -1.847 -4.111) 6.354 11.491 ( -3.856 0.736 -0.049) 3.926 11.491 ( 3.856 0.736 -0.049) 3.926 11.513 ( -4.059 0.280 -0.585) 4.110 11.513 ( 4.059 0.280 -0.585) 4.110 15.592 ( -0.715 -0.201 1.247) 1.451 15.592 ( 0.715 -0.201 1.247) 1.451 15.630 ( -0.666 -2.836 0.471) 2.951 15.630 ( 0.666 -2.836 0.471) 2.951 15.713 ( -0.468 1.388 0.334) 1.502 15.713 ( 0.468 1.388 0.334) 1.502 15.822 ( -2.061 -0.816 1.831) 2.875 15.822 ( 2.061 -0.816 1.831) 2.875 15.876 ( -2.951 0.626 -0.267) 3.029 15.876 ( 2.951 0.626 -0.267) 3.029 15.927 ( -1.515 0.599 -1.817) 2.440 15.927 ( 1.515 0.599 -1.817) 2.440 25.977 ( -0.138 -0.038 0.236) 0.276 25.977 ( 0.138 -0.038 0.236) 0.276 25.984 ( -0.145 -0.137 0.242) 0.314 25.984 ( 0.145 -0.137 0.242) 0.314 28.291 ( -0.875 0.908 0.271) 1.290 28.291 ( 0.875 0.908 0.271) 1.290 28.322 ( -1.534 -0.048 -1.169) 1.929 28.322 ( 1.534 -0.048 -1.169) 1.929 28.716 ( -1.104 -3.316 0.386) 3.516 28.716 ( 1.104 -3.316 0.386) 3.516 28.799 ( -2.692 -5.223 1.853) 6.161 28.799 ( 2.692 -5.223 1.853) 6.161 29.177 ( -3.547 7.225 -3.384) 8.731 29.177 ( 3.547 7.225 -3.384) 8.731 29.497 ( -3.496 0.580 -2.917) 4.590 29.497 ( 3.496 0.580 -2.917) 4.590 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 0.678 8.986) 9.012 0.874 ( 0.000 2.140 -1.075) 2.395 0.931 ( 0.000 2.823 -0.443) 2.857 0.998 ( 0.000 1.409 5.200) 5.388 1.103 ( 0.000 2.380 0.468) 2.426 1.152 ( 0.000 -0.965 0.654) 1.166 1.194 ( 0.000 4.706 -1.534) 4.949 1.305 ( 0.000 -0.372 -1.349) 1.400 1.308 ( 0.000 1.124 0.543) 1.248 1.358 ( 0.000 -1.429 -1.168) 1.846 1.416 ( 0.000 0.797 6.282) 6.332 1.436 ( 0.000 0.097 0.921) 0.926 1.467 ( 0.000 1.240 -0.829) 1.492 1.476 ( 0.000 -0.454 -1.712) 1.771 1.632 ( 0.000 -3.792 -0.286) 3.802 1.650 ( 0.000 -1.199 -0.417) 1.270 1.688 ( 0.000 -1.478 -3.312) 3.627 1.762 ( 0.000 -3.904 -5.435) 6.692 1.777 ( 0.000 -1.689 1.142) 2.039 1.822 ( 0.000 -4.051 -6.439) 7.607 1.860 ( 0.000 -3.404 0.530) 3.445 1.895 ( 0.000 -4.710 0.002) 4.710 1.986 ( 0.000 1.705 -1.701) 2.409 1.989 ( 0.000 2.548 -3.580) 4.394 2.167 ( 0.000 1.780 6.624) 6.859 2.184 ( 0.000 1.732 3.475) 3.883 2.258 ( 0.000 4.098 1.577) 4.391 2.336 ( 0.000 0.819 -0.992) 1.286 2.377 ( 0.000 5.274 3.128) 6.132 2.394 ( 0.000 2.884 1.349) 3.185 2.439 ( 0.000 4.312 -0.122) 4.313 2.486 ( 0.000 0.193 3.568) 3.573 2.599 ( 0.000 8.036 0.486) 8.051 2.615 ( 0.000 1.064 4.429) 4.555 2.697 ( 0.000 4.812 3.289) 5.829 2.777 ( 0.000 5.775 -1.538) 5.976 2.786 ( 0.000 -1.566 2.849) 3.251 2.808 ( 0.000 4.566 -1.328) 4.756 2.908 ( 0.000 4.705 0.728) 4.761 2.924 ( 0.000 4.506 -2.247) 5.035 3.194 ( 0.000 0.570 1.150) 1.284 3.228 ( 0.000 -0.881 0.868) 1.236 3.423 ( 0.000 -2.189 0.515) 2.249 3.476 ( 0.000 -3.438 -2.572) 4.293 3.868 ( 0.000 -0.268 2.223) 2.239 3.896 ( 0.000 0.079 1.620) 1.622 3.956 ( 0.000 0.173 -0.878) 0.895 3.974 ( 0.000 -0.034 -0.571) 0.572 3.976 ( 0.000 0.182 -1.214) 1.228 4.060 ( 0.000 -3.546 -1.151) 3.728 4.119 ( 0.000 0.073 -0.416) 0.423 4.177 ( 0.000 -2.634 -2.573) 3.682 4.328 ( 0.000 0.075 0.507) 0.512 4.333 ( 0.000 -0.091 1.559) 1.562 4.409 ( 0.000 2.779 2.906) 4.021 4.499 ( 0.000 -0.877 -0.904) 1.259 4.692 ( 0.000 -2.805 -3.124) 4.199 4.697 ( 0.000 1.197 -5.183) 5.319 4.808 ( 0.000 4.334 -1.865) 4.718 5.032 ( 0.000 -3.279 -10.994) 11.472 11.104 ( 0.000 -0.229 -1.038) 1.063 11.114 ( 0.000 -0.729 -1.421) 1.597 11.224 ( 0.000 0.950 1.634) 1.890 11.326 ( 0.000 -3.606 -3.472) 5.006 11.359 ( 0.000 0.122 0.042) 0.129 11.362 ( 0.000 -0.050 -0.134) 0.143 11.649 ( 0.000 0.930 -0.521) 1.067 11.658 ( 0.000 0.403 -0.982) 1.062 15.586 ( 0.000 -0.511 0.188) 0.545 15.590 ( 0.000 -1.155 -0.125) 1.161 15.595 ( 0.000 0.993 1.638) 1.916 15.619 ( 0.000 -0.448 0.641) 0.782 15.706 ( 0.000 -1.106 1.842) 2.149 15.728 ( 0.000 -1.410 2.238) 2.645 15.744 ( 0.000 0.956 1.283) 1.600 15.780 ( 0.000 2.072 -0.956) 2.282 15.836 ( 0.000 -1.579 -0.317) 1.610 15.920 ( 0.000 -2.735 -2.693) 3.838 15.959 ( 0.000 3.010 -0.126) 3.013 15.996 ( 0.000 0.768 -1.050) 1.301 25.971 ( 0.000 -0.006 0.103) 0.103 25.972 ( 0.000 -0.041 0.067) 0.079 25.992 ( 0.000 -0.048 0.449) 0.451 25.994 ( 0.000 -0.128 0.422) 0.441 28.207 ( 0.000 0.294 3.836) 3.848 28.216 ( 0.000 0.044 3.352) 3.352 28.400 ( 0.000 1.505 -2.719) 3.108 28.407 ( 0.000 1.829 -2.809) 3.352 28.626 ( 0.000 -3.079 1.794) 3.563 28.661 ( 0.000 -4.605 1.871) 4.971 28.716 ( 0.000 -3.480 1.405) 3.753 28.780 ( 0.000 -6.385 1.384) 6.533 29.104 ( 0.000 3.815 -6.303) 7.367 29.141 ( 0.000 1.245 -6.794) 6.907 29.631 ( 0.000 6.166 -0.625) 6.198 29.706 ( 0.000 2.510 -4.148) 4.848 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.405 2.321 0.522) 2.414 0.918 ( 2.372 1.870 5.545) 6.314 0.944 ( 2.036 1.223 5.604) 6.086 1.026 ( 2.601 1.915 0.608) 3.286 1.092 ( 0.006 2.549 -0.622) 2.623 1.174 ( 1.086 3.265 2.652) 4.344 1.217 ( 0.731 -0.235 -1.111) 1.350 1.258 ( -2.395 -0.370 1.479) 2.839 1.277 ( -5.174 0.615 4.375) 6.803 1.335 ( -5.121 1.534 -2.161) 5.766 1.357 ( -0.766 -3.068 1.076) 3.340 1.395 ( 1.117 -1.690 1.445) 2.488 1.487 ( 0.834 2.079 -2.453) 3.321 1.530 ( 1.882 1.026 -3.750) 4.320 1.613 ( -0.506 -1.522 -2.427) 2.909 1.657 ( -1.095 -2.582 -3.105) 4.184 1.714 ( 2.824 -0.161 -3.259) 4.315 1.727 ( -0.229 -3.140 -2.734) 4.170 1.797 ( -1.920 -2.628 -3.741) 4.959 1.851 ( 1.346 -3.956 -1.404) 4.408 1.881 ( 2.114 -1.153 -0.275) 2.423 1.941 ( 2.684 -3.415 0.157) 4.346 1.969 ( 0.302 2.532 -1.570) 2.995 2.007 ( 0.397 1.393 -2.534) 2.919 2.147 ( 0.158 3.068 4.699) 5.615 2.184 ( 0.485 0.154 2.245) 2.302 2.245 ( -1.079 1.704 3.116) 3.712 2.295 ( -3.134 0.193 -0.103) 3.142 2.369 ( -0.522 4.685 -0.972) 4.813 2.401 ( -0.092 2.279 -0.278) 2.297 2.461 ( 2.279 4.965 3.293) 6.379 2.524 ( 1.540 -1.697 0.922) 2.470 2.613 ( 0.427 3.109 4.774) 5.713 2.617 ( 1.709 7.258 1.560) 7.618 2.703 ( -0.611 4.739 1.959) 5.165 2.738 ( -3.083 3.485 1.295) 4.830 2.750 ( -1.349 4.102 0.929) 4.417 2.817 ( -0.457 2.336 2.163) 3.216 2.890 ( -0.958 3.415 2.093) 4.118 2.922 ( -0.401 3.664 -0.851) 3.783 3.214 ( 2.304 0.927 1.525) 2.915 3.276 ( 3.896 -1.915 -0.428) 4.362 3.382 ( -3.647 -1.399 0.839) 3.995 3.442 ( -2.978 -3.207 -1.770) 4.721 3.900 ( 1.964 -0.308 2.040) 2.848 3.923 ( 1.863 0.366 2.007) 2.762 3.953 ( -0.251 0.104 -0.210) 0.344 3.984 ( -0.071 -0.535 -0.375) 0.657 4.052 ( 6.779 1.864 -1.232) 7.138 4.095 ( 4.980 -0.562 -0.409) 5.028 4.169 ( 3.354 1.494 0.621) 3.724 4.243 ( 4.888 -1.341 -1.916) 5.419 4.323 ( -0.411 -0.824 0.630) 1.116 4.342 ( 1.569 -1.708 1.438) 2.729 4.411 ( 0.098 2.986 2.455) 3.867 4.506 ( 0.649 -0.965 0.019) 1.163 4.626 ( -6.298 1.381 -3.011) 7.116 4.654 ( -3.957 3.258 -5.498) 7.517 4.784 ( -1.258 -3.228 -5.523) 6.520 4.944 ( -7.481 -4.631 -11.510) 14.487 11.110 ( 1.164 0.483 -0.220) 1.279 11.152 ( 2.951 -1.554 -2.148) 3.967 11.200 ( -2.098 1.075 1.391) 2.737 11.294 ( -2.747 -3.219 -3.089) 5.239 11.403 ( 4.053 0.307 -0.152) 4.068 11.410 ( 4.172 -0.036 -0.617) 4.217 11.608 ( -3.774 0.875 -0.511) 3.908 11.618 ( -3.776 0.349 -0.991) 3.920 15.583 ( -0.139 -0.823 0.406) 0.929 15.587 ( -0.419 0.078 1.184) 1.258 15.589 ( -0.140 -0.992 0.244) 1.031 15.604 ( -0.949 -1.026 0.404) 1.455 15.730 ( 1.129 1.021 1.190) 1.932 15.738 ( 0.504 0.612 1.827) 1.992 15.761 ( 1.742 -0.662 1.682) 2.510 15.806 ( 2.475 0.116 0.588) 2.546 15.831 ( -0.138 -0.594 -0.874) 1.066 15.915 ( -0.307 -2.058 -2.246) 3.062 15.945 ( -1.233 2.064 -0.407) 2.438 15.971 ( -2.301 0.463 -0.826) 2.488 25.972 ( 0.165 -0.007 0.148) 0.222 25.973 ( 0.177 -0.055 0.096) 0.208 25.987 ( -0.390 -0.062 0.401) 0.563 25.989 ( -0.406 -0.131 0.356) 0.555 28.242 ( 3.137 0.465 2.785) 4.220 28.249 ( 2.962 0.395 2.237) 3.732 28.380 ( -1.953 1.440 -2.117) 3.220 28.384 ( -2.164 1.464 -1.916) 3.240 28.629 ( 0.421 -3.138 1.484) 3.497 28.667 ( 0.650 -4.706 1.341) 4.937 28.684 ( -2.176 -3.297 1.349) 4.175 28.748 ( -2.709 -6.106 0.574) 6.704 29.180 ( 6.983 5.025 -4.391) 9.659 29.233 ( 7.143 2.198 -6.063) 9.623 29.570 ( -5.444 4.643 -1.131) 7.244 29.635 ( -6.350 1.623 -4.127) 7.746 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -1.980 3.429 2.151) 4.506 0.899 ( 1.980 3.429 2.151) 4.506 1.035 ( -3.565 -1.679 4.570) 6.034 1.035 ( 3.565 -1.679 4.570) 6.034 1.138 ( -3.919 2.993 3.096) 5.823 1.138 ( 3.919 2.993 3.096) 5.823 1.212 ( -1.541 3.547 0.984) 3.990 1.212 ( 1.541 3.547 0.984) 3.990 1.245 ( -0.914 -0.548 -0.432) 1.150 1.245 ( 0.914 -0.548 -0.432) 1.150 1.384 ( -2.578 -3.368 -0.144) 4.244 1.384 ( 2.578 -3.368 -0.144) 4.244 1.519 ( -2.201 1.391 -3.314) 4.214 1.519 ( 2.201 1.391 -3.314) 4.214 1.634 ( -1.349 -3.229 -4.701) 5.860 1.634 ( 1.349 -3.229 -4.701) 5.860 1.739 ( -2.855 0.818 -4.771) 5.620 1.739 ( 2.855 0.818 -4.771) 5.620 1.799 ( -3.912 -1.782 -1.055) 4.426 1.799 ( 3.912 -1.782 -1.055) 4.426 1.940 ( -2.473 1.064 -1.568) 3.115 1.940 ( 2.473 1.064 -1.568) 3.115 2.004 ( -0.977 -1.279 -0.417) 1.662 2.004 ( 0.977 -1.279 -0.417) 1.662 2.187 ( -2.003 1.779 4.299) 5.066 2.187 ( 2.003 1.779 4.299) 5.066 2.233 ( -1.990 -0.612 0.419) 2.123 2.233 ( 1.990 -0.612 0.419) 2.123 2.383 ( -1.513 3.811 -2.843) 4.990 2.383 ( 1.513 3.811 -2.843) 4.990 2.509 ( -2.179 0.100 2.992) 3.703 2.509 ( 2.179 0.100 2.992) 3.703 2.648 ( -2.651 4.115 1.931) 5.262 2.648 ( 2.651 4.115 1.931) 5.262 2.675 ( -2.865 5.002 2.501) 6.284 2.675 ( 2.865 5.002 2.501) 6.284 2.774 ( -2.635 5.554 3.460) 7.054 2.774 ( 2.635 5.554 3.460) 7.054 2.901 ( -1.430 1.025 1.384) 2.239 2.901 ( 1.430 1.025 1.384) 2.239 3.291 ( -4.634 0.379 1.272) 4.821 3.291 ( 4.634 0.379 1.272) 4.821 3.365 ( -4.280 -2.927 -0.891) 5.261 3.365 ( 4.280 -2.927 -0.891) 5.261 3.931 ( -1.055 0.436 0.784) 1.384 3.931 ( 1.055 0.436 0.784) 1.384 3.966 ( -1.322 -1.059 1.187) 2.069 3.966 ( 1.322 -1.059 1.187) 2.069 4.168 ( -3.198 3.195 1.851) 4.885 4.168 ( 3.198 3.195 1.851) 4.885 4.248 ( -5.920 1.847 -1.078) 6.294 4.248 ( 5.920 1.847 -1.078) 6.294 4.371 ( -4.561 1.059 2.667) 5.389 4.371 ( 4.561 1.059 2.667) 5.389 4.437 ( -6.219 -0.820 0.869) 6.332 4.437 ( 6.219 -0.820 0.869) 6.332 4.574 ( -3.185 2.387 -5.174) 6.528 4.574 ( 3.185 2.387 -5.174) 6.528 4.801 ( -4.222 -7.384 -11.397) 14.221 4.801 ( 4.222 -7.384 -11.397) 14.221 11.150 ( -2.472 1.035 0.710) 2.772 11.150 ( 2.472 1.035 0.710) 2.772 11.224 ( -3.761 -2.517 -2.779) 5.310 11.224 ( 3.761 -2.517 -2.779) 5.310 11.506 ( -4.153 0.736 -0.516) 4.249 11.506 ( 4.153 0.736 -0.516) 4.249 11.518 ( -4.218 0.125 -0.803) 4.295 11.518 ( 4.218 0.125 -0.803) 4.295 15.583 ( -0.057 -0.796 0.790) 1.123 15.583 ( 0.057 -0.796 0.790) 1.123 15.590 ( -0.369 -1.154 0.313) 1.251 15.590 ( 0.369 -1.154 0.313) 1.251 15.741 ( -0.214 1.684 0.980) 1.960 15.741 ( 0.214 1.684 0.980) 1.960 15.801 ( -1.649 -1.241 1.629) 2.629 15.801 ( 1.649 -1.241 1.629) 2.629 15.890 ( -3.473 0.841 -0.431) 3.599 15.890 ( 3.473 0.841 -0.431) 3.599 15.928 ( -0.780 -0.557 -1.394) 1.692 15.928 ( 0.780 -0.557 -1.394) 1.692 25.977 ( -0.136 0.020 0.239) 0.276 25.977 ( 0.136 0.020 0.239) 0.276 25.981 ( -0.149 -0.164 0.240) 0.327 25.981 ( 0.149 -0.164 0.240) 0.327 28.313 ( -0.580 1.306 0.537) 1.527 28.313 ( 0.580 1.306 0.537) 1.527 28.328 ( -0.406 0.618 -0.332) 0.811 28.328 ( 0.406 0.618 -0.332) 0.811 28.647 ( -1.300 -3.244 0.938) 3.619 28.647 ( 1.300 -3.244 0.938) 3.619 28.695 ( -2.062 -5.251 0.911) 5.714 28.695 ( 2.062 -5.251 0.911) 5.714 29.325 ( -3.395 7.690 -3.474) 9.096 29.325 ( 3.395 7.690 -3.474) 9.096 29.497 ( -3.605 -1.043 -3.671) 5.250 29.497 ( 3.605 -1.043 -3.671) 5.250 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 -0.697 3.517) 3.585 0.887 ( 0.000 0.697 3.517) 3.585 0.989 ( 0.000 -2.507 0.870) 2.654 0.989 ( 0.000 2.507 0.870) 2.654 1.128 ( 0.000 -0.558 1.262) 1.380 1.128 ( 0.000 0.558 1.262) 1.380 1.277 ( 0.000 -2.496 -1.905) 3.140 1.277 ( 0.000 2.496 -1.905) 3.140 1.322 ( 0.000 -1.681 2.388) 2.920 1.322 ( 0.000 1.681 2.388) 2.920 1.441 ( 0.000 -0.893 4.085) 4.181 1.441 ( 0.000 0.893 4.085) 4.181 1.491 ( 0.000 -0.566 -2.310) 2.378 1.491 ( 0.000 0.566 -2.310) 2.378 1.604 ( 0.000 -2.145 -0.628) 2.235 1.604 ( 0.000 2.145 -0.628) 2.235 1.686 ( 0.000 -2.525 -5.642) 6.181 1.686 ( 0.000 2.525 -5.642) 6.181 1.774 ( 0.000 -1.503 -4.742) 4.974 1.774 ( 0.000 1.503 -4.742) 4.974 1.837 ( 0.000 -0.978 1.821) 2.067 1.837 ( 0.000 0.978 1.821) 2.067 2.007 ( 0.000 -0.337 -3.691) 3.706 2.007 ( 0.000 0.337 -3.691) 3.706 2.197 ( 0.000 -0.674 4.997) 5.042 2.197 ( 0.000 0.674 4.997) 5.042 2.320 ( 0.000 -2.277 1.489) 2.721 2.320 ( 0.000 2.277 1.489) 2.721 2.421 ( 0.000 -0.317 1.782) 1.810 2.421 ( 0.000 0.317 1.782) 1.810 2.493 ( 0.000 -0.107 1.604) 1.607 2.493 ( 0.000 0.107 1.604) 1.607 2.662 ( 0.000 -2.438 4.882) 5.457 2.662 ( 0.000 2.438 4.882) 5.457 2.744 ( 0.000 -1.131 3.891) 4.052 2.744 ( 0.000 1.131 3.891) 4.052 2.848 ( 0.000 -1.044 -1.570) 1.885 2.848 ( 0.000 1.044 -1.570) 1.885 2.972 ( 0.000 -0.758 -1.217) 1.433 2.972 ( 0.000 0.758 -1.217) 1.433 3.207 ( 0.000 -1.009 2.119) 2.347 3.207 ( 0.000 1.009 2.119) 2.347 3.417 ( 0.000 -1.955 -2.021) 2.812 3.417 ( 0.000 1.955 -2.021) 2.812 3.880 ( 0.000 -1.357 2.523) 2.865 3.880 ( 0.000 1.357 2.523) 2.865 3.976 ( 0.000 -0.335 -2.171) 2.197 3.976 ( 0.000 0.335 -2.171) 2.197 3.992 ( 0.000 -3.137 -1.540) 3.495 3.992 ( 0.000 3.137 -1.540) 3.495 4.135 ( 0.000 -1.649 -1.106) 1.986 4.135 ( 0.000 1.649 -1.106) 1.986 4.330 ( 0.000 -0.160 0.427) 0.456 4.330 ( 0.000 0.160 0.427) 0.456 4.463 ( 0.000 -2.714 1.879) 3.301 4.463 ( 0.000 2.714 1.879) 3.301 4.674 ( 0.000 -0.958 -4.481) 4.582 4.674 ( 0.000 0.958 -4.481) 4.582 4.937 ( 0.000 -6.696 -6.449) 9.296 4.937 ( 0.000 6.696 -6.449) 9.296 11.104 ( 0.000 -0.263 -1.111) 1.142 11.104 ( 0.000 0.263 -1.111) 1.142 11.262 ( 0.000 -2.944 -1.097) 3.141 11.262 ( 0.000 2.944 -1.097) 3.141 11.361 ( 0.000 -0.102 -0.042) 0.110 11.361 ( 0.000 0.102 -0.042) 0.110 11.660 ( 0.000 -0.242 -0.959) 0.989 11.660 ( 0.000 0.242 -0.959) 0.989 15.581 ( 0.000 -0.077 0.181) 0.197 15.581 ( 0.000 0.077 0.181) 0.197 15.610 ( 0.000 -0.626 0.806) 1.021 15.610 ( 0.000 0.626 0.806) 1.021 15.702 ( 0.000 -0.899 2.237) 2.411 15.702 ( 0.000 0.899 2.237) 2.411 15.775 ( 0.000 -1.948 1.117) 2.246 15.775 ( 0.000 1.948 1.117) 2.246 15.859 ( 0.000 -3.281 -2.656) 4.221 15.859 ( 0.000 3.281 -2.656) 4.221 15.996 ( 0.000 -0.902 -0.498) 1.030 15.996 ( 0.000 0.902 -0.498) 1.030 25.971 ( 0.000 -0.026 0.094) 0.097 25.971 ( 0.000 0.026 0.094) 0.097 25.992 ( 0.000 -0.052 0.420) 0.423 25.992 ( 0.000 0.052 0.420) 0.423 28.213 ( 0.000 -0.276 3.350) 3.361 28.213 ( 0.000 0.276 3.350) 3.361 28.427 ( 0.000 -0.493 -1.477) 1.557 28.427 ( 0.000 0.493 -1.477) 1.557 28.604 ( 0.000 -1.022 1.194) 1.572 28.604 ( 0.000 1.022 1.194) 1.572 28.691 ( 0.000 -1.951 1.395) 2.398 28.691 ( 0.000 1.951 1.395) 2.398 29.151 ( 0.000 -0.832 -7.148) 7.196 29.151 ( 0.000 0.832 -7.148) 7.196 29.711 ( 0.000 -2.080 -2.234) 3.052 29.711 ( 0.000 2.080 -2.234) 3.052 ======================= Grid point 122 (47/60) ======================= q-point: ( 0.25 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 2.097 -1.370 4.569) 5.211 0.906 ( 2.097 1.370 4.569) 5.211 1.010 ( 0.842 -3.214 1.640) 3.706 1.010 ( 0.842 3.214 1.640) 3.706 1.144 ( 0.999 -3.298 0.512) 3.484 1.144 ( 0.999 3.298 0.512) 3.484 1.256 ( -0.793 -1.169 1.590) 2.127 1.256 ( -0.793 1.169 1.590) 2.127 1.293 ( -3.404 -2.395 2.657) 4.938 1.293 ( -3.404 2.395 2.657) 4.938 1.373 ( -1.997 -1.727 -0.431) 2.675 1.373 ( -1.997 1.727 -0.431) 2.675 1.538 ( 1.730 -1.615 -3.519) 4.241 1.538 ( 1.730 1.615 -3.519) 4.241 1.606 ( -2.971 -1.669 -6.213) 7.086 1.606 ( -2.971 1.669 -6.213) 7.086 1.698 ( 4.590 -1.498 -1.357) 5.015 1.698 ( 4.590 1.498 -1.357) 5.015 1.791 ( -0.184 -1.751 -2.913) 3.403 1.791 ( -0.184 1.751 -2.913) 3.403 1.886 ( 3.984 -1.753 0.980) 4.462 1.886 ( 3.984 1.754 0.980) 4.462 2.008 ( -0.136 -1.149 -3.368) 3.561 2.008 ( -0.136 1.149 -3.368) 3.561 2.187 ( -0.300 -0.758 3.873) 3.958 2.187 ( -0.300 0.758 3.873) 3.958 2.279 ( -2.914 -1.849 2.159) 4.071 2.279 ( -2.914 1.849 2.159) 4.071 2.423 ( 0.546 -0.808 0.467) 1.081 2.423 ( 0.546 0.808 0.467) 1.081 2.499 ( -0.400 -0.390 -0.043) 0.560 2.499 ( -0.400 0.390 -0.043) 0.560 2.682 ( 1.318 -1.891 3.447) 4.147 2.682 ( 1.318 1.891 3.447) 4.147 2.748 ( -0.664 -1.510 3.516) 3.883 2.748 ( -0.664 1.510 3.516) 3.883 2.817 ( -0.431 -1.968 1.159) 2.324 2.817 ( -0.431 1.968 1.159) 2.324 2.951 ( -2.518 -1.585 2.403) 3.824 2.951 ( -2.518 1.585 2.403) 3.824 3.237 ( 2.880 -1.726 0.983) 3.499 3.237 ( 2.880 1.726 0.983) 3.499 3.388 ( -2.745 -2.022 -1.459) 3.708 3.388 ( -2.745 2.022 -1.459) 3.708 3.909 ( 1.895 -1.098 2.222) 3.120 3.909 ( 1.895 1.098 2.222) 3.120 3.968 ( -0.751 -1.058 -1.203) 1.769 3.968 ( -0.751 1.058 -1.203) 1.769 4.084 ( 8.051 -1.204 -0.871) 8.187 4.084 ( 8.051 1.204 -0.871) 8.187 4.206 ( 6.016 -2.233 0.011) 6.417 4.206 ( 6.016 2.233 0.011) 6.417 4.319 ( -0.729 -0.685 0.206) 1.021 4.319 ( -0.729 0.685 0.206) 1.021 4.467 ( 0.098 -2.791 2.160) 3.531 4.467 ( 0.098 2.791 2.160) 3.531 4.651 ( -1.806 -2.490 -5.967) 6.713 4.651 ( -1.806 2.490 -5.967) 6.713 4.838 ( -8.743 -6.345 -7.619) 13.219 4.838 ( -8.743 6.345 -7.619) 13.219 11.125 ( 2.000 -1.145 -1.103) 2.555 11.125 ( 2.000 1.145 -1.103) 2.555 11.236 ( -2.264 -2.664 -1.028) 3.644 11.236 ( -2.264 2.664 -1.028) 3.644 11.408 ( 4.250 -0.196 -0.385) 4.272 11.408 ( 4.250 0.196 -0.385) 4.272 11.619 ( -3.838 -0.248 -0.949) 3.962 11.619 ( -3.838 0.248 -0.949) 3.962 15.578 ( -0.245 -0.152 0.285) 0.406 15.578 ( -0.245 0.152 0.285) 0.406 15.591 ( -1.094 -0.313 0.553) 1.265 15.591 ( -1.094 0.313 0.553) 1.265 15.740 ( 2.534 -0.482 2.370) 3.503 15.740 ( 2.534 0.482 2.370) 3.503 15.777 ( 0.124 -2.047 1.165) 2.359 15.777 ( 0.124 2.047 1.165) 2.359 15.866 ( 0.902 -2.864 -2.423) 3.858 15.866 ( 0.902 2.864 -2.423) 3.858 15.970 ( -2.348 -0.619 -0.401) 2.461 15.970 ( -2.348 0.619 -0.401) 2.461 25.973 ( 0.168 -0.033 0.128) 0.214 25.973 ( 0.168 0.033 0.128) 0.214 25.987 ( -0.408 -0.050 0.369) 0.552 25.987 ( -0.408 0.050 0.369) 0.552 28.250 ( 3.351 -0.280 2.416) 4.140 28.250 ( 3.351 0.280 2.416) 4.140 28.402 ( -2.386 -0.318 -1.006) 2.609 28.402 ( -2.386 0.318 -1.006) 2.609 28.608 ( 0.414 -1.086 1.021) 1.547 28.608 ( 0.414 1.086 1.021) 1.547 28.663 ( -2.102 -1.948 0.859) 2.992 28.663 ( -2.102 1.948 0.859) 2.992 29.245 ( 8.146 -1.391 -5.743) 10.063 29.245 ( 8.146 1.391 -5.743) 10.063 29.634 ( -7.118 -1.867 -2.582) 7.798 29.634 ( -7.118 1.867 -2.582) 7.798 ======================= Grid point 124 (48/60) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -3.669 -4.061 4.850) 7.313 0.971 ( 3.325 -3.987 4.850) 7.104 0.971 ( -3.325 3.987 4.850) 7.104 0.971 ( 3.669 4.061 4.850) 7.313 1.194 ( -3.849 -2.334 0.635) 4.545 1.194 ( 1.311 -1.474 0.635) 2.072 1.194 ( -1.311 1.474 0.635) 2.072 1.194 ( 3.849 2.334 0.635) 4.545 1.312 ( -3.486 -4.329 0.311) 5.567 1.312 ( 3.268 -4.287 0.311) 5.399 1.312 ( -3.268 4.287 0.311) 5.399 1.312 ( 3.486 4.329 0.311) 5.567 1.567 ( -0.634 -3.420 -5.516) 6.521 1.567 ( 0.292 -3.409 -5.516) 6.491 1.567 ( -0.292 3.409 -5.516) 6.491 1.567 ( 0.634 3.420 -5.516) 6.521 1.767 ( -1.981 -1.729 -2.313) 3.502 1.767 ( 1.840 -1.690 -2.313) 3.405 1.767 ( -1.840 1.690 -2.313) 3.405 1.767 ( 1.981 1.729 -2.313) 3.502 1.972 ( -3.193 -1.884 -1.360) 3.949 1.972 ( -1.093 -1.141 -1.360) 2.084 1.972 ( 1.093 1.141 -1.360) 2.084 1.972 ( 3.193 1.884 -1.360) 3.949 2.216 ( -2.634 -1.149 2.751) 3.979 2.216 ( -1.553 -0.435 2.751) 3.189 2.216 ( 1.553 0.435 2.751) 3.189 2.216 ( 2.634 1.149 2.751) 3.979 2.460 ( -1.502 -3.870 -1.207) 4.324 2.460 ( -0.145 -3.798 -1.207) 3.987 2.460 ( 0.145 3.798 -1.207) 3.987 2.460 ( 1.502 3.870 -1.207) 4.324 2.710 ( -1.736 -1.262 2.170) 3.052 2.710 ( 1.653 -1.233 2.170) 2.993 2.710 ( -1.653 1.233 2.170) 2.993 2.710 ( 1.736 1.262 2.170) 3.052 2.874 ( -3.702 -3.774 5.145) 7.377 2.874 ( 0.762 -3.311 5.145) 6.166 2.874 ( -0.762 3.311 5.145) 6.166 2.874 ( 3.702 3.774 5.145) 7.377 3.314 ( -4.052 -2.134 -0.389) 4.596 3.314 ( 0.855 -0.794 -0.389) 1.230 3.314 ( -0.855 0.794 -0.389) 1.230 3.314 ( 4.052 2.134 -0.389) 4.596 3.945 ( -1.472 -0.980 0.604) 1.869 3.945 ( 0.972 -0.809 0.604) 1.402 3.945 ( -0.972 0.809 0.604) 1.402 3.945 ( 1.472 0.980 0.604) 1.869 4.229 ( -4.513 -2.974 1.466) 5.600 4.229 ( 4.477 -2.960 1.466) 5.564 4.229 ( -4.477 2.960 1.466) 5.564 4.229 ( 4.513 2.974 1.466) 5.600 4.410 ( -7.089 -2.187 2.195) 7.737 4.410 ( -6.033 1.149 2.195) 6.522 4.410 ( 6.033 -1.149 2.195) 6.522 4.410 ( 7.089 2.187 2.195) 7.737 4.662 ( -4.293 -6.514 -9.745) 12.483 4.662 ( 1.973 -6.229 -9.745) 11.733 4.662 ( -1.973 6.229 -9.745) 11.733 4.662 ( 4.293 6.514 -9.745) 12.483 11.179 ( -2.980 -2.059 -1.060) 3.774 11.179 ( 2.971 -2.055 -1.060) 3.765 11.179 ( -2.971 2.055 -1.060) 3.765 11.179 ( 2.980 2.059 -1.060) 3.774 11.516 ( -5.653 -0.251 -0.799) 5.714 11.516 ( -5.648 0.221 -0.799) 5.708 11.516 ( 5.648 -0.221 -0.799) 5.708 11.516 ( 5.653 0.251 -0.799) 5.714 15.577 ( -0.231 -0.282 0.372) 0.521 15.577 ( 0.085 -0.261 0.372) 0.463 15.577 ( -0.085 0.261 0.372) 0.463 15.577 ( 0.231 0.282 0.372) 0.521 15.774 ( -0.669 -1.663 1.545) 2.366 15.774 ( 0.644 -1.660 1.545) 2.358 15.774 ( -0.644 1.660 1.545) 2.358 15.774 ( 0.669 1.663 1.545) 2.366 15.909 ( -2.974 -1.117 -0.965) 3.320 15.909 ( -1.962 0.003 -0.965) 2.187 15.909 ( 1.962 -0.003 -0.965) 2.187 15.909 ( 2.974 1.117 -0.965) 3.320 25.978 ( -0.364 -0.077 0.239) 0.442 25.978 ( -0.332 -0.021 0.239) 0.409 25.978 ( 0.332 0.021 0.239) 0.409 25.978 ( 0.364 0.077 0.239) 0.442 28.332 ( -4.027 -0.293 0.490) 4.067 28.332 ( -3.992 0.126 0.490) 4.024 28.332 ( 3.992 -0.126 0.490) 4.024 28.332 ( 4.027 0.293 0.490) 4.067 28.625 ( -1.354 -1.471 0.706) 2.120 28.625 ( 1.324 -1.464 0.706) 2.096 28.625 ( -1.324 1.464 0.706) 2.096 28.625 ( 1.354 1.471 0.706) 2.120 29.445 ( -8.659 -3.722 -3.768) 10.150 29.445 ( -6.533 -2.404 -3.768) 7.916 29.445 ( 6.533 2.404 -3.768) 7.916 29.445 ( 8.659 3.722 -3.768) 10.150 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 -1.879) 1.879 0.787 ( 0.000 0.000 1.879) 1.879 0.955 ( 0.000 0.000 -3.088) 3.088 0.955 ( 0.000 0.000 3.088) 3.088 1.131 ( 0.000 0.000 -7.575) 7.575 1.131 ( 0.000 0.000 7.575) 7.575 1.138 ( 0.000 0.000 -4.714) 4.714 1.138 ( 0.000 0.000 4.714) 4.714 1.343 ( 0.000 0.000 -4.433) 4.433 1.343 ( 0.000 0.000 4.433) 4.433 1.488 ( 0.000 0.000 -3.952) 3.952 1.488 ( 0.000 0.000 3.952) 3.952 1.492 ( 0.000 0.000 -0.680) 0.680 1.492 ( 0.000 0.000 0.680) 0.680 1.693 ( 0.000 0.000 -0.897) 0.897 1.693 ( 0.000 0.000 0.897) 0.897 1.833 ( 0.000 0.000 -1.054) 1.054 1.833 ( 0.000 0.000 1.054) 1.054 1.881 ( 0.000 0.000 -0.871) 0.871 1.881 ( 0.000 0.000 0.871) 0.871 1.899 ( 0.000 0.000 -3.935) 3.935 1.899 ( 0.000 0.000 3.935) 3.935 1.990 ( 0.000 0.000 -5.668) 5.668 1.990 ( 0.000 0.000 5.668) 5.668 2.146 ( 0.000 0.000 -5.693) 5.693 2.146 ( 0.000 0.000 5.693) 5.693 2.181 ( 0.000 0.000 -1.008) 1.008 2.181 ( 0.000 0.000 1.008) 1.008 2.252 ( 0.000 0.000 -0.494) 0.494 2.252 ( 0.000 0.000 0.494) 0.494 2.343 ( 0.000 0.000 -0.935) 0.935 2.343 ( 0.000 0.000 0.935) 0.935 2.466 ( 0.000 0.000 -0.095) 0.095 2.466 ( 0.000 0.000 0.095) 0.095 2.576 ( 0.000 0.000 -0.854) 0.854 2.576 ( 0.000 0.000 0.854) 0.854 2.754 ( 0.000 0.000 -0.713) 0.713 2.754 ( 0.000 0.000 0.713) 0.713 2.833 ( 0.000 0.000 -1.574) 1.574 2.833 ( 0.000 0.000 1.574) 1.574 3.203 ( 0.000 0.000 -2.127) 2.127 3.203 ( 0.000 0.000 2.127) 2.127 3.505 ( 0.000 0.000 -0.692) 0.692 3.505 ( 0.000 0.000 0.692) 0.692 3.942 ( 0.000 0.000 -0.044) 0.044 3.942 ( 0.000 0.000 0.044) 0.044 3.952 ( 0.000 0.000 -0.585) 0.585 3.952 ( 0.000 0.000 0.585) 0.585 4.052 ( 0.000 0.000 -4.925) 4.925 4.052 ( 0.000 0.000 4.925) 4.925 4.186 ( 0.000 0.000 -3.296) 3.296 4.186 ( 0.000 0.000 3.296) 3.296 4.358 ( 0.000 0.000 -0.960) 0.960 4.358 ( 0.000 0.000 0.960) 0.960 4.415 ( 0.000 0.000 -1.701) 1.701 4.415 ( 0.000 0.000 1.701) 1.701 4.649 ( 0.000 0.000 -14.124) 14.124 4.649 ( 0.000 0.000 14.124) 14.124 4.864 ( 0.000 0.000 -3.266) 3.266 4.864 ( 0.000 0.000 3.266) 3.266 11.108 ( 0.000 0.000 -0.590) 0.590 11.108 ( 0.000 0.000 0.590) 0.590 11.314 ( 0.000 0.000 -4.597) 4.597 11.314 ( 0.000 0.000 4.597) 4.597 11.359 ( 0.000 0.000 -0.188) 0.188 11.359 ( 0.000 0.000 0.188) 0.188 11.631 ( 0.000 0.000 -0.610) 0.610 11.631 ( 0.000 0.000 0.610) 0.610 15.596 ( 0.000 0.000 -1.520) 1.520 15.596 ( 0.000 0.000 1.520) 1.520 15.667 ( 0.000 0.000 -1.254) 1.254 15.667 ( 0.000 0.000 1.254) 1.254 15.696 ( 0.000 0.000 -0.521) 0.521 15.696 ( 0.000 0.000 0.521) 0.521 15.801 ( 0.000 0.000 -1.122) 1.122 15.801 ( 0.000 0.000 1.122) 1.122 15.883 ( 0.000 0.000 -3.262) 3.262 15.883 ( 0.000 0.000 3.262) 3.262 15.918 ( 0.000 0.000 -1.364) 1.364 15.918 ( 0.000 0.000 1.364) 1.364 25.973 ( 0.000 0.000 -0.038) 0.038 25.973 ( 0.000 0.000 0.038) 0.038 26.001 ( 0.000 0.000 -0.107) 0.107 26.001 ( 0.000 0.000 0.107) 0.107 28.285 ( 0.000 0.000 -2.353) 2.353 28.285 ( 0.000 0.000 2.353) 2.353 28.287 ( 0.000 0.000 -2.263) 2.263 28.287 ( 0.000 0.000 2.263) 2.263 28.733 ( 0.000 0.000 -1.323) 1.323 28.733 ( 0.000 0.000 1.323) 1.323 28.904 ( 0.000 0.000 -4.317) 4.317 28.904 ( 0.000 0.000 4.317) 4.317 29.070 ( 0.000 0.000 -5.086) 5.086 29.070 ( 0.000 0.000 5.086) 5.086 29.470 ( 0.000 0.000 -4.796) 4.796 29.470 ( 0.000 0.000 4.796) 4.796 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 1.520 0.000 -2.300) 2.757 0.805 ( 1.520 0.000 2.300) 2.757 0.937 ( -1.396 0.000 -3.188) 3.481 0.937 ( -1.396 0.000 3.188) 3.481 1.147 ( 1.814 0.000 -8.928) 9.110 1.147 ( 1.814 0.000 8.928) 9.110 1.187 ( 4.416 0.000 -7.202) 8.448 1.187 ( 4.416 0.000 7.202) 8.448 1.312 ( -3.568 0.000 -3.643) 5.099 1.312 ( -3.568 0.000 3.643) 5.099 1.438 ( -4.856 0.000 -3.489) 5.980 1.438 ( -4.856 0.000 3.489) 5.980 1.489 ( 1.248 0.000 -1.123) 1.678 1.489 ( 1.248 0.000 1.123) 1.678 1.646 ( -2.792 0.000 -1.459) 3.151 1.646 ( -2.792 0.000 1.459) 3.151 1.835 ( 0.563 0.000 -1.623) 1.718 1.835 ( 0.563 0.000 1.623) 1.718 1.847 ( -3.540 0.000 -1.121) 3.713 1.847 ( -3.540 0.000 1.121) 3.713 1.886 ( -1.088 0.000 -2.800) 3.004 1.886 ( -1.088 0.000 2.800) 3.004 2.067 ( 6.522 0.000 -6.604) 9.281 2.067 ( 6.522 0.000 6.604) 9.281 2.163 ( -2.256 0.000 -1.367) 2.638 2.163 ( -2.256 0.000 1.367) 2.638 2.226 ( -0.267 0.000 -2.877) 2.889 2.226 ( -0.267 0.000 2.877) 2.889 2.228 ( 4.802 0.000 -3.681) 6.051 2.228 ( 4.802 0.000 3.681) 6.051 2.408 ( 3.973 0.000 -1.373) 4.204 2.408 ( 3.973 0.000 1.373) 4.204 2.448 ( -0.429 0.000 -5.922) 5.937 2.448 ( -0.429 0.000 5.922) 5.937 2.577 ( -0.019 0.000 -0.790) 0.790 2.577 ( -0.019 0.000 0.790) 0.790 2.721 ( -2.197 0.000 -2.745) 3.516 2.721 ( -2.197 0.000 2.745) 3.516 2.807 ( -3.005 0.000 -4.402) 5.330 2.807 ( -3.005 0.000 4.402) 5.330 3.251 ( 4.259 0.000 -3.145) 5.294 3.251 ( 4.259 0.000 3.145) 5.294 3.474 ( -2.840 0.000 -1.539) 3.230 3.474 ( -2.840 0.000 1.540) 3.230 3.966 ( 1.337 0.000 -2.235) 2.604 3.966 ( 1.337 0.000 2.235) 2.604 3.969 ( 2.218 0.000 -1.815) 2.866 3.969 ( 2.218 0.000 1.815) 2.866 4.039 ( -1.245 0.000 -4.941) 5.096 4.039 ( -1.245 0.000 4.941) 5.096 4.208 ( 1.279 0.000 -1.959) 2.339 4.208 ( 1.279 0.000 1.959) 2.339 4.353 ( -0.350 0.000 -0.639) 0.729 4.353 ( -0.350 0.000 0.639) 0.729 4.413 ( -0.134 0.000 -1.385) 1.391 4.413 ( -0.134 0.000 1.385) 1.391 4.644 ( 0.134 0.000 -11.392) 11.393 4.644 ( 0.134 0.000 11.392) 11.393 4.834 ( -2.593 0.000 -3.761) 4.569 4.834 ( -2.593 0.000 3.761) 4.569 11.134 ( 2.411 0.000 -2.261) 3.305 11.134 ( 2.411 0.000 2.261) 3.305 11.279 ( -3.158 0.000 -4.534) 5.525 11.279 ( -3.158 0.000 4.534) 5.525 11.399 ( 3.664 0.000 -0.320) 3.678 11.399 ( 3.664 0.000 0.320) 3.678 11.592 ( -3.624 0.000 -0.602) 3.674 11.592 ( -3.624 0.000 0.602) 3.674 15.602 ( 0.478 0.000 -1.160) 1.255 15.602 ( 0.478 0.000 1.160) 1.255 15.676 ( 0.690 0.000 -1.044) 1.252 15.676 ( 0.690 0.000 1.044) 1.252 15.689 ( -0.487 0.000 -0.445) 0.659 15.689 ( -0.487 0.000 0.445) 0.659 15.825 ( 2.060 0.000 -1.407) 2.495 15.825 ( 2.060 0.000 1.407) 2.495 15.875 ( -0.634 0.000 -2.451) 2.531 15.875 ( -0.634 0.000 2.451) 2.531 15.907 ( -1.116 0.000 -1.945) 2.242 15.907 ( -1.116 0.000 1.945) 2.242 25.975 ( 0.241 0.000 -0.055) 0.247 25.975 ( 0.241 0.000 0.055) 0.247 25.996 ( -0.452 0.000 -0.084) 0.460 25.996 ( -0.452 0.000 0.084) 0.460 28.285 ( 0.172 0.000 -3.192) 3.197 28.285 ( 0.172 0.000 3.192) 3.197 28.297 ( 0.574 0.000 -3.725) 3.769 28.297 ( 0.574 0.000 3.725) 3.769 28.741 ( 0.599 0.000 -1.099) 1.252 28.741 ( 0.599 0.000 1.099) 1.252 28.899 ( -0.419 0.000 -3.102) 3.130 28.899 ( -0.419 0.000 3.102) 3.130 29.062 ( -0.622 0.000 -3.721) 3.773 29.062 ( -0.622 0.000 3.721) 3.773 29.466 ( -0.287 0.000 -3.400) 3.412 29.466 ( -0.287 0.000 3.400) 3.412 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.916 ( -0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 -0.000) 0.000 1.206 ( -0.000 0.000 0.000) 0.000 1.226 ( -0.000 0.000 -0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.282 ( -0.000 0.000 -0.000) 0.000 1.282 ( 0.000 0.000 -0.000) 0.000 1.336 ( -0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.791 ( -0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.859 ( -1.464 0.000 -3.260) 3.574 1.859 ( 1.464 0.000 -3.260) 3.574 1.859 ( -1.464 0.000 3.260) 3.573 1.859 ( 1.464 0.000 3.260) 3.573 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.217 ( -0.000 0.000 -0.000) 0.000 2.217 ( -0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 -0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.574 ( -0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.748 ( -0.000 0.000 -0.000) 0.000 2.748 ( -0.000 0.000 0.000) 0.000 3.326 ( -0.000 0.000 0.000) 0.000 3.326 ( -0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.998 ( -0.000 0.000 -0.000) 0.000 3.998 ( 0.000 0.000 -0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.008 ( -0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.349 ( -0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 -0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 11.196 ( -0.000 0.000 -0.000) 0.000 11.196 ( -0.000 0.000 0.000) 0.000 11.207 ( 0.000 0.000 -0.000) 0.000 11.207 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.505 ( -0.000 0.000 0.000) 0.000 11.505 ( 0.000 0.000 0.000) 0.000 15.609 ( -0.000 0.000 0.000) 0.000 15.609 ( 0.000 0.000 0.000) 0.000 15.683 ( 0.000 0.000 0.000) 0.000 15.683 ( -0.000 0.000 0.000) 0.000 15.685 ( -0.000 0.000 0.000) 0.000 15.685 ( 0.000 0.000 0.000) 0.000 15.866 ( 0.000 0.000 0.000) 0.000 15.866 ( -0.000 0.000 0.000) 0.000 15.867 ( 0.000 0.000 0.000) 0.000 15.867 ( 0.000 0.000 0.000) 0.000 15.878 ( -0.000 0.000 -0.000) 0.000 15.878 ( 0.000 0.000 0.000) 0.000 25.980 ( 0.000 0.000 0.000) 0.000 25.980 ( 0.000 0.000 0.000) 0.000 25.988 ( -0.000 0.000 0.000) 0.000 25.988 ( -0.000 0.000 0.000) 0.000 28.288 ( 0.000 0.000 -0.000) 0.000 28.288 ( 0.000 0.000 0.000) 0.000 28.304 ( -0.000 0.000 0.000) 0.000 28.304 ( 0.000 0.000 0.000) 0.000 28.749 ( 0.000 0.000 0.000) 0.000 28.749 ( 0.000 0.000 0.000) 0.000 28.893 ( 0.000 0.000 0.000) 0.000 28.893 ( 0.000 0.000 0.000) 0.000 29.054 ( -0.000 0.000 0.000) 0.000 29.054 ( 0.000 0.000 0.000) 0.000 29.462 ( -0.000 0.000 0.000) 0.000 29.462 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 2.893 -1.703) 3.357 0.817 ( 0.000 2.893 1.703) 3.357 0.997 ( 0.000 3.632 -2.857) 4.621 0.997 ( 0.000 3.632 2.857) 4.621 1.119 ( 0.000 -0.220 -2.068) 2.080 1.119 ( 0.000 -0.220 2.068) 2.080 1.173 ( 0.000 2.293 -4.239) 4.819 1.173 ( 0.000 2.293 4.239) 4.819 1.335 ( 0.000 -0.658 -4.039) 4.092 1.335 ( 0.000 -0.658 4.039) 4.092 1.463 ( 0.000 -1.498 -0.889) 1.742 1.463 ( 0.000 -1.498 0.889) 1.742 1.497 ( 0.000 -0.108 -1.539) 1.543 1.497 ( 0.000 -0.108 1.539) 1.543 1.685 ( 0.000 -1.197 -0.656) 1.365 1.685 ( 0.000 -1.197 0.656) 1.365 1.784 ( 0.000 -4.420 -3.872) 5.876 1.784 ( 0.000 -4.420 3.872) 5.876 1.815 ( 0.000 -5.275 -0.796) 5.335 1.815 ( 0.000 -5.275 0.796) 5.335 1.907 ( 0.000 0.331 -1.259) 1.302 1.907 ( 0.000 0.331 1.259) 1.302 1.974 ( 0.000 -1.220 -2.352) 2.649 1.974 ( 0.000 -1.220 2.352) 2.649 2.176 ( 0.000 3.802 -0.171) 3.806 2.176 ( 0.000 3.802 0.171) 3.806 2.260 ( 0.000 0.464 -3.782) 3.810 2.260 ( 0.000 0.464 3.782) 3.810 2.299 ( 0.000 7.015 -1.269) 7.129 2.299 ( 0.000 7.015 1.269) 7.129 2.369 ( 0.000 5.786 -3.055) 6.543 2.369 ( 0.000 5.786 3.055) 6.543 2.532 ( 0.000 4.439 -3.075) 5.400 2.532 ( 0.000 4.439 3.075) 5.400 2.635 ( 0.000 6.624 -1.129) 6.719 2.635 ( 0.000 6.624 1.129) 6.719 2.759 ( 0.000 0.695 -1.505) 1.658 2.759 ( 0.000 0.695 1.505) 1.658 2.854 ( 0.000 1.812 -0.429) 1.862 2.854 ( 0.000 1.812 0.429) 1.862 3.208 ( 0.000 0.546 -1.791) 1.872 3.208 ( 0.000 0.546 1.791) 1.872 3.487 ( 0.000 -1.911 -0.903) 2.114 3.487 ( 0.000 -1.911 0.903) 2.114 3.915 ( 0.000 -1.817 -0.005) 1.817 3.915 ( 0.000 -1.817 0.005) 1.817 3.959 ( 0.000 0.306 -0.397) 0.501 3.959 ( 0.000 0.306 0.397) 0.501 4.049 ( 0.000 -0.912 -4.677) 4.765 4.049 ( 0.000 -0.912 4.677) 4.765 4.164 ( 0.000 -1.810 -2.986) 3.491 4.164 ( 0.000 -1.810 2.986) 3.491 4.354 ( 0.000 -0.758 -1.556) 1.731 4.354 ( 0.000 -0.758 1.556) 1.731 4.428 ( 0.000 1.567 -3.340) 3.690 4.428 ( 0.000 1.567 3.340) 3.690 4.670 ( 0.000 1.285 -8.662) 8.757 4.670 ( 0.000 1.285 8.662) 8.757 4.845 ( 0.000 -1.181 -5.196) 5.329 4.845 ( 0.000 -1.181 5.196) 5.329 11.104 ( 0.000 -0.378 -0.502) 0.628 11.104 ( 0.000 -0.378 0.502) 0.628 11.298 ( 0.000 -1.574 -4.202) 4.487 11.298 ( 0.000 -1.574 4.202) 4.487 11.359 ( 0.000 0.042 -0.163) 0.168 11.359 ( 0.000 0.042 0.163) 0.168 11.636 ( 0.000 0.482 -0.495) 0.691 11.636 ( 0.000 0.482 0.495) 0.691 15.600 ( 0.000 0.058 -1.042) 1.044 15.600 ( 0.000 0.058 1.042) 1.044 15.633 ( 0.000 -1.881 -0.952) 2.108 15.633 ( 0.000 -1.881 0.952) 2.108 15.716 ( 0.000 1.306 -0.272) 1.334 15.716 ( 0.000 1.306 0.272) 1.334 15.789 ( 0.000 -1.545 -0.020) 1.545 15.789 ( 0.000 -1.545 0.020) 1.545 15.882 ( 0.000 -0.383 -1.304) 1.359 15.882 ( 0.000 -0.383 1.304) 1.359 15.936 ( 0.000 1.824 -1.414) 2.308 15.936 ( 0.000 1.824 1.414) 2.308 25.972 ( 0.000 -0.020 -0.036) 0.041 25.972 ( 0.000 -0.020 0.036) 0.041 26.000 ( 0.000 -0.127 -0.099) 0.161 26.000 ( 0.000 -0.127 0.099) 0.161 28.275 ( 0.000 -0.906 -0.082) 0.910 28.275 ( 0.000 -0.906 0.082) 0.910 28.308 ( 0.000 2.210 -0.062) 2.211 28.308 ( 0.000 2.210 0.062) 2.211 28.721 ( 0.000 -2.047 -1.703) 2.662 28.721 ( 0.000 -2.047 1.703) 2.662 28.861 ( 0.000 -4.142 -4.221) 5.914 28.861 ( 0.000 -4.142 4.221) 5.914 29.045 ( 0.000 -1.139 -3.702) 3.873 29.045 ( 0.000 -1.139 3.702) 3.873 29.540 ( 0.000 5.945 -3.713) 7.010 29.540 ( 0.000 5.945 3.713) 7.010 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 1.563 2.987 -2.256) 4.057 0.836 ( 1.563 2.987 2.256) 4.057 0.980 ( -1.489 3.882 -2.902) 5.070 0.980 ( -1.489 3.882 2.902) 5.070 1.149 ( 2.526 -0.155 -2.228) 3.372 1.149 ( 2.526 -0.155 2.228) 3.372 1.194 ( 2.649 0.916 -1.226) 3.060 1.194 ( 2.649 0.916 1.226) 3.060 1.322 ( -2.196 0.777 -2.745) 3.600 1.322 ( -2.196 0.777 2.745) 3.600 1.432 ( -4.797 -0.294 -3.168) 5.757 1.432 ( -4.797 -0.294 3.168) 5.757 1.474 ( 1.339 -1.471 -1.430) 2.450 1.474 ( 1.339 -1.471 1.430) 2.450 1.657 ( -2.063 0.382 -1.285) 2.460 1.657 ( -2.063 0.382 1.285) 2.460 1.731 ( -2.901 -5.843 -4.342) 7.836 1.731 ( -2.901 -5.843 4.342) 7.836 1.842 ( -0.032 -3.269 -4.195) 5.318 1.842 ( -0.032 -3.269 4.195) 5.318 1.911 ( 0.312 1.440 -0.695) 1.629 1.911 ( 0.312 1.440 0.695) 1.629 2.013 ( 2.905 -3.307 -2.168) 4.907 2.013 ( 2.905 -3.307 2.168) 4.907 2.181 ( 1.509 2.341 -4.222) 5.058 2.181 ( 1.509 2.341 4.222) 5.058 2.239 ( -1.275 0.365 -2.367) 2.714 2.239 ( -1.275 0.365 2.367) 2.714 2.293 ( -0.376 4.888 -3.183) 5.845 2.293 ( -0.376 4.888 3.183) 5.845 2.449 ( 5.015 4.971 -4.063) 8.146 2.449 ( 5.015 4.971 4.063) 8.146 2.544 ( 0.880 6.421 -1.581) 6.671 2.544 ( 0.880 6.421 1.581) 6.671 2.624 ( -0.736 5.736 -2.495) 6.298 2.624 ( -0.736 5.736 2.495) 6.298 2.737 ( -0.982 1.683 -2.710) 3.338 2.737 ( -0.982 1.683 2.710) 3.338 2.834 ( -2.459 2.804 -4.021) 5.484 2.834 ( -2.459 2.804 4.021) 5.484 3.250 ( 3.773 -0.098 -2.782) 4.689 3.250 ( 3.773 -0.098 2.782) 4.689 3.456 ( -2.839 -1.912 -1.624) 3.789 3.456 ( -2.839 -1.912 1.624) 3.789 3.939 ( 1.360 -1.505 -0.437) 2.075 3.939 ( 1.360 -1.505 0.437) 2.075 3.978 ( 1.755 0.339 -1.490) 2.327 3.978 ( 1.755 0.339 1.490) 2.327 4.057 ( 1.389 0.893 -4.307) 4.613 4.057 ( 1.389 0.893 4.307) 4.613 4.197 ( 1.825 -0.548 -2.544) 3.179 4.197 ( 1.825 -0.548 2.544) 3.179 4.362 ( 0.889 -0.069 -2.110) 2.290 4.362 ( 0.889 -0.069 2.110) 2.290 4.424 ( -0.461 1.507 -3.257) 3.618 4.424 ( -0.461 1.507 3.257) 3.618 4.641 ( -1.913 -0.381 -8.263) 8.490 4.641 ( -1.913 -0.381 8.263) 8.490 4.804 ( -3.506 -2.657 -3.870) 5.859 4.804 ( -3.506 -2.657 3.870) 5.859 11.129 ( 2.304 -0.477 -1.951) 3.057 11.129 ( 2.304 -0.477 1.951) 3.057 11.265 ( -2.921 -1.320 -4.049) 5.164 11.265 ( -2.921 -1.320 4.049) 5.164 11.401 ( 3.765 0.162 -0.280) 3.779 11.401 ( 3.765 0.162 0.280) 3.779 11.597 ( -3.666 0.442 -0.491) 3.725 11.597 ( -3.666 0.442 0.491) 3.725 15.602 ( 0.219 -0.173 -0.824) 0.870 15.602 ( 0.219 -0.173 0.824) 0.870 15.633 ( 0.022 -2.468 -0.647) 2.551 15.633 ( 0.022 -2.468 0.647) 2.551 15.716 ( 0.032 1.581 -0.410) 1.633 15.716 ( 0.032 1.581 0.410) 1.633 15.814 ( 2.032 -1.317 -0.866) 2.572 15.814 ( 2.032 -1.317 0.866) 2.572 15.878 ( -0.277 -0.102 -1.815) 1.838 15.878 ( -0.277 -0.102 1.815) 1.838 15.922 ( -1.278 1.562 -1.475) 2.499 15.922 ( -1.278 1.562 1.475) 2.499 25.975 ( 0.229 -0.034 -0.048) 0.236 25.975 ( 0.229 -0.034 0.048) 0.236 25.995 ( -0.449 -0.125 -0.080) 0.473 25.995 ( -0.449 -0.125 0.080) 0.473 28.285 ( 0.784 -0.344 -1.242) 1.508 28.285 ( 0.784 -0.344 1.242) 1.508 28.309 ( -0.022 1.652 -1.621) 2.314 28.309 ( -0.022 1.652 1.621) 2.314 28.721 ( -0.029 -2.454 -1.218) 2.740 28.721 ( -0.029 -2.454 1.218) 2.740 28.837 ( -1.607 -5.385 -2.886) 6.317 28.837 ( -1.607 -5.385 2.886) 6.317 29.094 ( 3.713 2.862 -3.204) 5.679 29.094 ( 3.713 2.862 3.204) 5.679 29.506 ( -2.768 3.659 -2.993) 5.478 29.506 ( -2.768 3.659 2.993) 5.478 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 3.158 0.000) 3.158 0.860 ( 0.000 3.158 0.000) 3.158 0.956 ( -0.000 3.650 0.000) 3.650 0.956 ( 0.000 3.650 0.000) 3.650 1.202 ( -0.000 -0.598 -0.000) 0.598 1.202 ( -0.000 -0.598 0.000) 0.598 1.237 ( -0.000 0.984 0.000) 0.984 1.237 ( 0.000 0.984 0.000) 0.984 1.290 ( -0.000 0.913 -0.000) 0.913 1.290 ( 0.000 0.913 0.000) 0.913 1.337 ( 0.000 -0.028 0.000) 0.028 1.337 ( -0.000 -0.028 0.000) 0.028 1.514 ( 0.000 -0.681 0.000) 0.681 1.514 ( 0.000 -0.681 0.000) 0.681 1.625 ( 0.000 0.002 0.000) 0.002 1.625 ( 0.000 0.002 0.000) 0.002 1.686 ( 0.000 -5.164 0.000) 5.164 1.686 ( 0.000 -5.164 0.000) 5.164 1.843 ( 0.000 -2.332 0.000) 2.332 1.843 ( 0.000 -2.332 0.000) 2.332 1.910 ( 0.000 1.563 0.000) 1.563 1.910 ( 0.000 1.563 0.000) 1.563 2.049 ( -0.000 -4.339 0.000) 4.339 2.049 ( -0.000 -4.339 0.000) 4.339 2.193 ( 0.000 1.908 0.000) 1.908 2.193 ( 0.000 1.908 0.000) 1.908 2.251 ( -0.000 1.185 -0.000) 1.185 2.251 ( -0.000 1.185 0.000) 1.185 2.277 ( 0.000 1.785 0.000) 1.785 2.277 ( 0.000 1.785 0.000) 1.785 2.521 ( -0.000 6.949 0.000) 6.949 2.521 ( 0.000 6.949 0.000) 6.949 2.535 ( -0.000 3.248 -0.000) 3.248 2.535 ( 0.000 3.248 -0.000) 3.248 2.622 ( 0.000 4.700 0.000) 4.700 2.622 ( -0.000 4.700 0.000) 4.700 2.760 ( -0.000 2.217 -0.000) 2.217 2.760 ( 0.000 2.217 0.000) 2.217 2.763 ( 0.000 6.033 -0.000) 6.033 2.763 ( -0.000 6.033 0.000) 6.033 3.319 ( -0.000 -0.740 0.000) 0.740 3.319 ( -0.000 -0.740 0.000) 0.740 3.400 ( 0.000 -1.847 0.000) 1.847 3.400 ( 0.000 -1.847 0.000) 1.847 3.953 ( -0.000 -1.685 0.000) 1.685 3.953 ( 0.000 -1.685 0.000) 1.685 3.998 ( -0.000 -0.329 0.000) 0.329 3.998 ( 0.000 -0.329 0.000) 0.329 4.096 ( -0.000 5.731 0.000) 5.731 4.096 ( 0.000 5.731 0.000) 5.731 4.205 ( 0.000 -0.490 0.000) 0.490 4.205 ( -0.000 -0.490 0.000) 0.490 4.379 ( -0.000 2.540 -0.000) 2.540 4.379 ( 0.000 2.540 -0.000) 2.540 4.412 ( -0.000 -0.008 0.000) 0.008 4.412 ( 0.000 -0.008 0.000) 0.008 4.628 ( -0.000 -2.860 0.000) 2.860 4.628 ( 0.000 -2.860 0.000) 2.860 4.748 ( 0.000 -4.361 -0.000) 4.361 4.748 ( -0.000 -4.361 0.000) 4.361 11.188 ( -0.000 -0.717 -0.000) 0.717 11.188 ( 0.000 -0.717 0.000) 0.717 11.197 ( -0.000 -0.918 0.000) 0.918 11.197 ( 0.000 -0.918 0.000) 0.918 11.491 ( -0.000 0.495 0.000) 0.495 11.491 ( 0.000 0.495 0.000) 0.495 11.507 ( -0.000 0.175 0.000) 0.175 11.507 ( 0.000 0.175 0.000) 0.175 15.605 ( -0.000 -0.387 0.000) 0.387 15.605 ( 0.000 -0.387 0.000) 0.387 15.633 ( 0.000 -2.943 0.000) 2.943 15.633 ( 0.000 -2.943 0.000) 2.943 15.716 ( 0.000 1.704 0.000) 1.704 15.716 ( 0.000 1.704 0.000) 1.704 15.843 ( -0.000 -1.427 0.000) 1.427 15.843 ( 0.000 -1.427 0.000) 1.427 15.887 ( -0.000 1.467 0.000) 1.467 15.887 ( 0.000 1.467 0.000) 1.467 15.889 ( -0.000 0.378 -0.000) 0.378 15.889 ( 0.000 0.378 -0.000) 0.378 25.980 ( 0.000 -0.034 0.000) 0.034 25.980 ( 0.000 -0.034 0.000) 0.034 25.987 ( -0.000 -0.138 0.000) 0.138 25.987 ( -0.000 -0.138 0.000) 0.138 28.297 ( -0.000 0.963 -0.000) 0.963 28.297 ( 0.000 0.963 0.000) 0.963 28.306 ( -0.000 0.355 0.000) 0.355 28.306 ( 0.000 0.355 0.000) 0.355 28.720 ( 0.000 -2.877 0.000) 2.877 28.720 ( -0.000 -2.877 0.000) 2.877 28.818 ( 0.000 -6.038 0.000) 6.038 28.818 ( 0.000 -6.038 0.000) 6.038 29.145 ( 0.000 7.448 0.000) 7.448 29.145 ( 0.000 7.448 0.000) 7.448 29.466 ( -0.000 0.205 0.000) 0.205 29.466 ( 0.000 0.205 0.000) 0.205 ======================= Grid point 160 (55/60) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 3.899 -1.897) 4.336 0.884 ( 0.000 3.899 1.897) 4.336 1.024 ( 0.000 -1.973 -4.005) 4.465 1.024 ( 0.000 -1.973 4.005) 4.465 1.144 ( 0.000 3.038 -2.655) 4.034 1.144 ( 0.000 3.038 2.655) 4.034 1.214 ( 0.000 1.765 -5.262) 5.550 1.214 ( 0.000 1.765 5.262) 5.550 1.327 ( 0.000 -0.194 -2.047) 2.056 1.327 ( 0.000 -0.194 2.047) 2.056 1.455 ( 0.000 1.286 -0.505) 1.381 1.455 ( 0.000 1.286 0.505) 1.381 1.491 ( 0.000 -0.521 -0.862) 1.007 1.491 ( 0.000 -0.521 0.862) 1.007 1.649 ( 0.000 -1.855 -0.825) 2.030 1.649 ( 0.000 -1.855 0.825) 2.030 1.686 ( 0.000 -4.723 -2.778) 5.479 1.686 ( 0.000 -4.723 2.778) 5.479 1.736 ( 0.000 -4.237 -1.386) 4.458 1.736 ( 0.000 -4.237 1.386) 4.458 1.889 ( 0.000 -1.552 -1.253) 1.995 1.889 ( 0.000 -1.552 1.253) 1.995 1.954 ( 0.000 -0.618 -0.460) 0.770 1.954 ( 0.000 -0.618 0.460) 0.770 2.252 ( 0.000 3.328 -1.704) 3.739 2.252 ( 0.000 3.328 1.704) 3.739 2.280 ( 0.000 1.710 -3.632) 4.014 2.280 ( 0.000 1.710 3.632) 4.014 2.402 ( 0.000 3.816 -0.567) 3.858 2.402 ( 0.000 3.816 0.567) 3.858 2.490 ( 0.000 4.210 -3.469) 5.455 2.490 ( 0.000 4.210 3.469) 5.455 2.630 ( 0.000 6.240 -2.482) 6.715 2.630 ( 0.000 6.240 2.482) 6.715 2.766 ( 0.000 4.827 -1.161) 4.964 2.766 ( 0.000 4.827 1.161) 4.964 2.797 ( 0.000 3.386 -4.504) 5.635 2.797 ( 0.000 3.386 4.504) 5.635 2.890 ( 0.000 2.220 -1.370) 2.608 2.890 ( 0.000 2.220 1.370) 2.608 3.223 ( 0.000 1.039 -1.240) 1.618 3.223 ( 0.000 1.039 1.240) 1.618 3.435 ( 0.000 -3.383 -1.207) 3.592 3.435 ( 0.000 -3.383 1.207) 3.592 3.897 ( 0.000 0.268 -0.855) 0.896 3.897 ( 0.000 0.268 0.855) 0.896 3.960 ( 0.000 -0.386 -0.399) 0.555 3.960 ( 0.000 -0.386 0.399) 0.555 4.010 ( 0.000 -2.649 -3.500) 4.389 4.010 ( 0.000 -2.649 3.500) 4.389 4.135 ( 0.000 -1.067 -1.681) 1.991 4.135 ( 0.000 -1.067 1.681) 1.991 4.338 ( 0.000 -0.677 -0.576) 0.889 4.338 ( 0.000 -0.677 0.576) 0.889 4.464 ( 0.000 1.833 -2.545) 3.136 4.464 ( 0.000 1.833 2.545) 3.136 4.657 ( 0.000 -2.398 -0.475) 2.445 4.657 ( 0.000 -2.398 0.475) 2.445 4.852 ( 0.000 1.694 -6.436) 6.656 4.852 ( 0.000 1.694 6.436) 6.656 11.096 ( 0.000 -0.373 -0.282) 0.467 11.096 ( 0.000 -0.373 0.282) 0.467 11.266 ( 0.000 -1.473 -2.662) 3.042 11.266 ( 0.000 -1.473 2.662) 3.042 11.360 ( 0.000 0.040 -0.096) 0.104 11.360 ( 0.000 0.040 0.096) 0.104 11.646 ( 0.000 0.474 -0.248) 0.535 11.646 ( 0.000 0.474 0.248) 0.535 15.588 ( 0.000 -0.713 -0.089) 0.719 15.588 ( 0.000 -0.713 0.089) 0.719 15.621 ( 0.000 -0.053 -0.679) 0.681 15.621 ( 0.000 -0.053 0.679) 0.681 15.745 ( 0.000 0.940 -2.169) 2.364 15.745 ( 0.000 0.940 2.169) 2.364 15.757 ( 0.000 -0.335 -0.259) 0.424 15.757 ( 0.000 -0.335 0.259) 0.424 15.857 ( 0.000 -2.237 -2.658) 3.473 15.857 ( 0.000 -2.237 2.658) 3.473 15.973 ( 0.000 1.686 -1.123) 2.026 15.973 ( 0.000 1.686 1.123) 2.026 25.972 ( 0.000 -0.015 -0.025) 0.029 25.972 ( 0.000 -0.015 0.025) 0.029 25.997 ( 0.000 -0.104 -0.064) 0.122 25.997 ( 0.000 -0.104 0.064) 0.122 28.259 ( 0.000 -0.645 -0.186) 0.671 28.259 ( 0.000 -0.645 0.186) 0.671 28.365 ( 0.000 3.411 -0.272) 3.422 28.365 ( 0.000 3.411 0.272) 3.422 28.656 ( 0.000 -3.805 -1.345) 4.035 28.656 ( 0.000 -3.805 1.345) 4.035 28.766 ( 0.000 -5.345 -2.552) 5.923 28.766 ( 0.000 -5.345 2.552) 5.923 29.057 ( 0.000 1.823 -1.436) 2.321 29.057 ( 0.000 1.823 1.436) 2.321 29.645 ( 0.000 4.456 -2.026) 4.895 29.645 ( 0.000 4.456 2.026) 4.895 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 1.968 4.262 -2.813) 5.473 0.907 ( 1.968 4.262 2.813) 5.473 1.037 ( 0.456 0.420 -2.325) 2.406 1.037 ( 0.456 0.420 2.325) 2.406 1.147 ( 0.909 1.083 -5.474) 5.654 1.147 ( 0.909 1.083 5.474) 5.654 1.221 ( 1.274 1.546 -2.761) 3.411 1.221 ( 1.274 1.546 2.761) 3.411 1.331 ( -1.094 0.053 -0.894) 1.414 1.331 ( -1.094 0.053 0.894) 1.414 1.421 ( -4.738 -1.630 -3.683) 6.219 1.421 ( -4.738 -1.630 3.683) 6.219 1.461 ( 0.462 1.214 -2.490) 2.808 1.461 ( 0.462 1.214 2.490) 2.808 1.595 ( -2.523 -5.242 -0.990) 5.902 1.595 ( -2.523 -5.242 0.990) 5.902 1.690 ( 0.789 0.041 -2.092) 2.236 1.690 ( 0.789 0.041 2.092) 2.236 1.779 ( 0.419 -2.709 -3.309) 4.297 1.779 ( 0.419 -2.709 3.309) 4.297 1.914 ( 1.904 -0.867 -2.001) 2.895 1.914 ( 1.904 -0.867 2.001) 2.895 1.972 ( 1.592 -0.991 -1.144) 2.197 1.972 ( 1.592 -0.991 1.144) 2.197 2.223 ( -0.537 1.983 -0.652) 2.156 2.223 ( -0.537 1.983 0.652) 2.156 2.271 ( -1.069 2.059 -1.147) 2.588 2.271 ( -1.069 2.059 1.147) 2.588 2.370 ( -2.558 3.853 -2.217) 5.129 2.370 ( -2.558 3.853 2.217) 5.129 2.514 ( 1.550 0.333 -1.889) 2.466 2.514 ( 1.550 0.333 1.889) 2.466 2.652 ( 1.140 5.340 -2.012) 5.819 2.652 ( 1.140 5.340 2.012) 5.819 2.732 ( -2.272 3.723 -0.817) 4.437 2.732 ( -2.272 3.723 0.817) 4.437 2.815 ( 1.822 5.731 -4.950) 7.789 2.815 ( 1.822 5.731 4.950) 7.789 2.901 ( 0.047 4.113 -2.226) 4.676 2.901 ( 0.047 4.113 2.226) 4.677 3.249 ( 2.559 0.142 -1.909) 3.196 3.249 ( 2.559 0.142 1.909) 3.196 3.406 ( -2.615 -3.119 -1.651) 4.393 3.406 ( -2.615 -3.119 1.651) 4.393 3.926 ( 1.328 0.212 -0.776) 1.553 3.926 ( 1.328 0.212 0.776) 1.553 3.972 ( 0.655 -1.164 -1.078) 1.716 3.972 ( 0.655 -1.164 1.078) 1.716 4.068 ( 6.558 0.664 -2.273) 6.973 4.068 ( 6.558 0.664 2.273) 6.973 4.199 ( 4.662 0.596 -2.275) 5.222 4.199 ( 4.662 0.596 2.275) 5.222 4.340 ( 0.750 -1.806 -1.059) 2.223 4.340 ( 0.750 -1.806 1.059) 2.223 4.465 ( 0.026 2.293 -2.983) 3.763 4.465 ( 0.026 2.293 2.983) 3.763 4.619 ( -3.467 -2.179 -0.661) 4.148 4.619 ( -3.467 -2.179 0.661) 4.148 4.765 ( -7.543 -0.914 -5.241) 9.230 4.765 ( -7.543 -0.914 5.241) 9.230 11.119 ( 2.107 -0.464 -1.120) 2.431 11.119 ( 2.107 -0.464 1.120) 2.431 11.239 ( -2.477 -1.216 -2.482) 3.712 11.239 ( -2.477 -1.216 2.482) 3.712 11.403 ( 3.948 0.117 -0.162) 3.953 11.403 ( 3.948 0.117 0.162) 3.953 11.606 ( -3.760 0.426 -0.249) 3.792 11.606 ( -3.760 0.426 0.249) 3.792 15.587 ( 0.009 -0.954 -0.199) 0.974 15.587 ( 0.009 -0.954 0.199) 0.974 15.606 ( -0.954 -0.725 -0.367) 1.253 15.606 ( -0.954 -0.725 0.367) 1.253 15.752 ( 0.109 2.277 -0.675) 2.377 15.752 ( 0.109 2.277 0.675) 2.377 15.789 ( 2.754 -0.873 -1.370) 3.198 15.789 ( 2.754 -0.873 1.370) 3.198 15.857 ( 0.365 -1.978 -2.897) 3.526 15.857 ( 0.365 -1.978 2.897) 3.526 15.953 ( -1.963 1.288 -0.851) 2.498 15.953 ( -1.963 1.288 0.851) 2.498 25.974 ( 0.211 -0.025 -0.030) 0.215 25.974 ( 0.211 -0.025 0.030) 0.215 25.992 ( -0.452 -0.106 -0.055) 0.467 25.992 ( -0.452 -0.106 0.055) 0.467 28.280 ( 1.779 -0.108 -0.202) 1.793 28.280 ( 1.779 -0.108 0.202) 1.793 28.354 ( -1.067 2.780 -0.283) 2.991 28.354 ( -1.067 2.780 0.283) 2.991 28.655 ( -0.003 -3.622 -1.212) 3.820 28.655 ( -0.003 -3.622 1.212) 3.820 28.730 ( -2.328 -5.316 -2.110) 6.175 28.730 ( -2.328 -5.316 2.110) 6.175 29.155 ( 7.984 3.056 -1.669) 8.710 29.155 ( 7.984 3.056 1.669) 8.710 29.577 ( -6.192 3.166 -1.797) 7.183 29.577 ( -6.192 3.166 1.797) 7.183 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 4.903 0.000) 4.903 0.939 ( -0.000 4.903 0.000) 4.903 1.028 ( 0.000 3.136 0.000) 3.136 1.028 ( 0.000 3.136 0.000) 3.136 1.184 ( -0.000 -0.792 0.000) 0.792 1.184 ( -0.000 -0.792 0.000) 0.792 1.248 ( -0.000 -0.359 0.000) 0.359 1.248 ( 0.000 -0.359 0.000) 0.359 1.303 ( 0.000 0.169 -0.000) 0.169 1.303 ( -0.000 0.169 0.000) 0.169 1.329 ( -0.000 -1.091 -0.000) 1.091 1.329 ( 0.000 -1.091 0.000) 1.091 1.498 ( 0.000 -0.608 0.000) 0.608 1.498 ( -0.000 -0.608 0.000) 0.608 1.562 ( -0.000 -3.745 0.000) 3.745 1.562 ( 0.000 -3.745 0.000) 3.745 1.690 ( 0.000 2.458 0.000) 2.458 1.690 ( -0.000 2.458 0.000) 2.458 1.780 ( 0.000 -3.214 0.000) 3.214 1.780 ( -0.000 -3.214 0.000) 3.214 1.928 ( 0.000 1.078 0.000) 1.078 1.928 ( -0.000 1.078 0.000) 1.078 2.001 ( 0.000 -1.792 0.000) 1.792 2.001 ( -0.000 -1.792 0.000) 1.792 2.235 ( -0.000 1.374 0.000) 1.374 2.235 ( 0.000 1.374 0.000) 1.374 2.258 ( 0.000 -0.165 0.000) 0.165 2.258 ( 0.000 -0.165 0.000) 0.165 2.329 ( -0.000 4.814 0.000) 4.814 2.329 ( 0.000 4.814 0.000) 4.814 2.533 ( 0.000 -3.275 0.000) 3.275 2.533 ( 0.000 -3.275 0.000) 3.275 2.659 ( 0.000 6.169 0.000) 6.169 2.659 ( -0.000 6.169 0.000) 6.169 2.707 ( -0.000 3.374 0.000) 3.374 2.707 ( 0.000 3.374 0.000) 3.374 2.853 ( -0.000 6.367 -0.000) 6.367 2.853 ( 0.000 6.367 0.000) 6.367 2.885 ( -0.000 5.685 0.000) 5.685 2.885 ( 0.000 5.685 0.000) 5.685 3.303 ( -0.000 -0.710 0.000) 0.710 3.303 ( 0.000 -0.710 0.000) 0.710 3.353 ( 0.000 -2.928 0.000) 2.928 3.353 ( 0.000 -2.928 0.000) 2.928 3.939 ( -0.000 0.029 0.000) 0.029 3.939 ( 0.000 0.029 0.000) 0.029 3.978 ( -0.000 -1.571 0.000) 1.571 3.978 ( 0.000 -1.571 0.000) 1.571 4.207 ( -0.000 5.138 -0.000) 5.138 4.207 ( 0.000 5.138 -0.000) 5.138 4.218 ( -0.000 1.767 0.000) 1.767 4.218 ( 0.000 1.767 0.000) 1.767 4.414 ( -0.000 0.648 -0.000) 0.648 4.414 ( 0.000 0.648 -0.000) 0.648 4.425 ( -0.000 2.074 0.000) 2.074 4.425 ( 0.000 2.074 0.000) 2.074 4.567 ( -0.000 -2.989 0.000) 2.989 4.567 ( 0.000 -2.989 0.000) 2.989 4.643 ( 0.000 -6.241 -0.000) 6.241 4.643 ( -0.000 -6.241 0.000) 6.241 11.174 ( -0.000 -0.639 -0.000) 0.639 11.174 ( 0.000 -0.639 -0.000) 0.639 11.179 ( -0.000 -0.896 0.000) 0.896 11.179 ( 0.000 -0.896 0.000) 0.896 11.501 ( -0.000 0.519 0.000) 0.519 11.501 ( 0.000 0.519 0.000) 0.519 11.510 ( -0.000 0.070 0.000) 0.070 11.510 ( 0.000 0.070 0.000) 0.070 15.589 ( -0.000 -1.463 0.000) 1.463 15.589 ( 0.000 -1.463 0.000) 1.463 15.593 ( -0.000 -0.847 0.000) 0.847 15.593 ( 0.000 -0.847 0.000) 0.847 15.753 ( 0.000 2.174 0.000) 2.174 15.753 ( 0.000 2.174 0.000) 2.174 15.820 ( 0.000 -1.116 0.000) 1.116 15.820 ( 0.000 -1.116 0.000) 1.116 15.891 ( -0.000 -0.049 0.000) 0.049 15.891 ( 0.000 -0.049 0.000) 0.049 15.903 ( -0.000 0.088 -0.000) 0.088 15.903 ( 0.000 0.088 -0.000) 0.088 25.980 ( -0.000 0.022 0.000) 0.022 25.980 ( 0.000 0.022 0.000) 0.022 25.984 ( -0.000 -0.165 0.000) 0.165 25.984 ( 0.000 -0.165 0.000) 0.165 28.321 ( -0.000 1.130 -0.000) 1.130 28.321 ( 0.000 1.130 -0.000) 1.130 28.322 ( -0.000 1.441 0.000) 1.441 28.322 ( 0.000 1.441 0.000) 1.441 28.656 ( 0.000 -3.223 0.000) 3.223 28.656 ( 0.000 -3.223 0.000) 3.223 28.702 ( -0.000 -5.631 0.000) 5.631 28.702 ( 0.000 -5.631 0.000) 5.631 29.292 ( -0.000 7.496 0.000) 7.496 29.292 ( 0.000 7.496 0.000) 7.496 29.460 ( -0.000 -1.197 0.000) 1.197 29.460 ( 0.000 -1.197 0.000) 1.197 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 -0.000 -0.000) 0.000 0.954 ( 0.000 0.000 -0.000) 0.000 0.964 ( 0.000 -0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 -0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 -0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 -0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 -0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 -0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 -0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 -0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 11.092 ( 0.000 0.000 0.000) 0.000 11.092 ( 0.000 0.000 0.000) 0.000 11.251 ( 0.000 0.000 0.000) 0.000 11.251 ( 0.000 0.000 0.000) 0.000 11.361 ( 0.000 0.000 -0.000) 0.000 11.361 ( 0.000 0.000 0.000) 0.000 11.651 ( 0.000 0.000 0.000) 0.000 11.651 ( 0.000 0.000 0.000) 0.000 15.582 ( 0.000 0.000 0.000) 0.000 15.582 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 0.000 0.000) 0.000 15.735 ( 0.000 0.000 0.000) 0.000 15.735 ( 0.000 0.000 0.000) 0.000 15.794 ( 0.000 -0.000 -0.000) 0.000 15.794 ( 0.000 0.000 0.000) 0.000 15.813 ( 0.000 0.000 0.000) 0.000 15.813 ( 0.000 0.000 0.000) 0.000 15.990 ( 0.000 0.000 0.000) 0.000 15.990 ( 0.000 0.000 0.000) 0.000 25.972 ( 0.000 0.000 0.000) 0.000 25.972 ( 0.000 0.000 0.000) 0.000 25.996 ( 0.000 0.000 0.000) 0.000 25.996 ( 0.000 0.000 0.000) 0.000 28.253 ( 0.000 0.000 0.000) 0.000 28.253 ( 0.000 0.000 0.000) 0.000 28.407 ( 0.000 0.000 0.000) 0.000 28.407 ( 0.000 0.000 0.000) 0.000 28.615 ( 0.000 0.000 0.000) 0.000 28.615 ( 0.000 0.000 0.000) 0.000 28.703 ( 0.000 0.000 0.000) 0.000 28.703 ( 0.000 0.000 0.000) 0.000 29.079 ( 0.000 0.000 0.000) 0.000 29.079 ( 0.000 0.000 0.000) 0.000 29.689 ( 0.000 0.000 0.000) 0.000 29.689 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 174 (59/60) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 2.214 -0.000 0.000) 2.214 0.979 ( 2.214 0.000 0.000) 2.214 0.999 ( 2.915 -0.000 0.000) 2.915 0.999 ( 2.915 0.000 0.000) 2.915 1.176 ( -0.453 0.000 0.000) 0.453 1.176 ( -0.453 0.000 0.000) 0.453 1.237 ( 0.923 0.000 0.000) 0.923 1.237 ( 0.923 0.000 0.000) 0.923 1.330 ( -1.592 0.000 0.000) 1.592 1.330 ( -1.592 0.000 0.000) 1.592 1.394 ( -5.211 0.000 0.000) 5.211 1.394 ( -5.211 0.000 0.000) 5.211 1.508 ( 0.390 -0.000 0.000) 0.390 1.508 ( 0.390 0.000 0.000) 0.390 1.515 ( -3.313 -0.000 0.000) 3.313 1.515 ( -3.313 0.000 0.000) 3.313 1.693 ( 2.680 0.000 0.000) 2.680 1.693 ( 2.680 0.000 0.000) 2.680 1.749 ( 1.525 0.000 -0.000) 1.525 1.749 ( 1.525 0.000 0.000) 1.525 1.902 ( 2.752 0.000 0.000) 2.752 1.902 ( 2.752 0.000 0.000) 2.752 1.965 ( 1.110 0.000 0.000) 1.110 1.965 ( 1.110 0.000 0.000) 1.110 2.247 ( -1.779 0.000 0.000) 1.779 2.247 ( -1.779 0.000 0.000) 1.779 2.287 ( -1.395 0.000 0.000) 1.395 2.287 ( -1.395 0.000 0.000) 1.395 2.431 ( -0.701 -0.000 0.000) 0.701 2.431 ( -0.701 0.000 0.000) 0.701 2.490 ( -2.472 0.000 0.000) 2.472 2.490 ( -2.472 0.000 0.000) 2.472 2.712 ( 0.261 0.000 0.000) 0.261 2.712 ( 0.261 0.000 0.000) 0.261 2.767 ( -2.097 0.000 0.000) 2.097 2.767 ( -2.097 0.000 0.000) 2.097 2.872 ( 3.080 0.000 0.000) 3.080 2.872 ( 3.080 0.000 0.000) 3.080 2.955 ( 0.979 0.000 0.000) 0.979 2.955 ( 0.979 0.000 0.000) 0.979 3.254 ( 1.613 -0.000 0.000) 1.613 3.254 ( 1.613 0.000 0.000) 1.613 3.366 ( -2.253 -0.000 0.000) 2.253 3.366 ( -2.253 0.000 0.000) 2.253 3.942 ( 0.509 -0.000 0.000) 0.509 3.942 ( 0.509 0.000 0.000) 0.509 3.944 ( 0.840 -0.000 -0.000) 0.840 3.944 ( 0.840 0.000 0.000) 0.840 4.078 ( 9.173 0.000 0.000) 9.173 4.078 ( 9.173 0.000 0.000) 9.173 4.208 ( 7.869 0.000 0.000) 7.869 4.208 ( 7.869 0.000 0.000) 7.869 4.317 ( -1.561 -0.000 0.000) 1.561 4.317 ( -1.561 0.000 0.000) 1.561 4.492 ( 1.002 0.000 0.000) 1.002 4.492 ( 1.002 0.000 0.000) 1.002 4.587 ( -3.655 0.000 0.000) 3.655 4.587 ( -3.655 0.000 0.000) 3.655 4.761 ( -10.284 0.000 0.000) 10.284 4.761 ( -10.284 0.000 0.000) 10.284 11.114 ( 2.015 0.000 0.000) 2.015 11.114 ( 2.015 0.000 0.000) 2.015 11.226 ( -2.267 0.000 0.000) 2.267 11.226 ( -2.267 0.000 0.000) 2.267 11.405 ( 4.027 0.000 -0.000) 4.027 11.405 ( 4.027 0.000 0.000) 4.027 11.610 ( -3.812 0.000 0.000) 3.812 11.610 ( -3.812 0.000 0.000) 3.812 15.580 ( -0.184 0.000 0.000) 0.184 15.580 ( -0.184 0.000 0.000) 0.184 15.597 ( -1.308 0.000 0.000) 1.308 15.597 ( -1.308 0.000 0.000) 1.308 15.773 ( 1.817 0.000 0.000) 1.817 15.773 ( 1.817 0.000 0.000) 1.817 15.807 ( -0.553 -0.000 -0.000) 0.553 15.807 ( -0.553 0.000 -0.000) 0.553 15.814 ( 2.741 -0.000 0.000) 2.741 15.814 ( 2.741 0.000 0.000) 2.741 15.965 ( -2.383 0.000 0.000) 2.383 15.965 ( -2.383 0.000 0.000) 2.383 25.974 ( 0.206 0.000 0.000) 0.206 25.974 ( 0.206 0.000 0.000) 0.206 25.991 ( -0.457 0.000 0.000) 0.457 25.991 ( -0.457 0.000 0.000) 0.457 28.279 ( 2.348 0.000 0.000) 2.348 28.279 ( 2.348 0.000 0.000) 2.348 28.388 ( -1.795 0.000 0.000) 1.795 28.388 ( -1.795 0.000 0.000) 1.795 28.617 ( 0.266 0.000 0.000) 0.266 28.617 ( 0.266 0.000 0.000) 0.266 28.669 ( -2.333 0.000 0.000) 2.333 28.669 ( -2.333 0.000 0.000) 2.333 29.187 ( 9.212 0.000 0.000) 9.212 29.187 ( 9.212 0.000 0.000) 9.212 29.608 ( -7.479 0.000 0.000) 7.479 29.608 ( -7.479 0.000 0.000) 7.479 ======================= Grid point 178 (60/60) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.262 -3.433 0.000) 3.443 1.026 ( -0.262 -3.433 0.000) 3.443 1.026 ( 0.262 3.433 0.000) 3.443 1.026 ( 0.262 3.433 0.000) 3.443 1.210 ( -2.294 -2.706 0.000) 3.548 1.210 ( -2.294 -2.706 0.000) 3.548 1.210 ( 2.294 2.706 -0.000) 3.548 1.210 ( 2.294 2.706 0.000) 3.548 1.306 ( -2.369 -0.264 0.000) 2.383 1.306 ( -2.369 -0.264 0.000) 2.383 1.306 ( 2.369 0.264 0.000) 2.383 1.306 ( 2.369 0.264 0.000) 2.383 1.509 ( -0.087 -1.819 0.000) 1.821 1.509 ( -0.087 -1.819 0.000) 1.821 1.509 ( 0.087 1.819 0.000) 1.821 1.509 ( 0.087 1.819 0.000) 1.821 1.734 ( -0.694 -1.933 0.000) 2.054 1.734 ( -0.694 -1.933 0.000) 2.054 1.734 ( 0.694 1.933 0.000) 2.054 1.734 ( 0.694 1.933 0.000) 2.054 1.961 ( -0.786 -2.097 0.000) 2.239 1.961 ( -0.786 -2.097 0.000) 2.239 1.961 ( 0.786 2.097 0.000) 2.239 1.961 ( 0.786 2.097 0.000) 2.239 2.250 ( -1.422 -0.309 0.000) 1.455 2.250 ( -1.422 -0.309 0.000) 1.455 2.250 ( 1.422 0.309 0.000) 1.455 2.250 ( 1.422 0.309 0.000) 1.455 2.439 ( -0.259 -6.000 0.000) 6.006 2.439 ( -0.259 -6.000 0.000) 6.006 2.439 ( 0.259 6.000 0.000) 6.006 2.439 ( 0.259 6.000 0.000) 6.006 2.730 ( -0.738 -1.030 0.000) 1.267 2.730 ( -0.738 -1.030 0.000) 1.267 2.730 ( 0.738 1.030 0.000) 1.267 2.730 ( 0.738 1.030 0.000) 1.267 2.935 ( -2.001 -0.707 0.000) 2.122 2.935 ( -2.001 -0.707 0.000) 2.122 2.935 ( 2.001 0.707 0.000) 2.122 2.935 ( 2.001 0.707 0.000) 2.122 3.306 ( -2.309 -0.985 0.000) 2.510 3.306 ( -2.309 -0.985 0.000) 2.510 3.306 ( 2.309 0.985 0.000) 2.510 3.306 ( 2.309 0.985 0.000) 2.510 3.950 ( -0.007 -1.164 0.000) 1.164 3.950 ( -0.007 -1.164 0.000) 1.164 3.950 ( 0.007 1.164 0.000) 1.164 3.950 ( 0.007 1.164 0.000) 1.164 4.250 ( -5.503 -0.138 0.000) 5.504 4.250 ( -5.503 -0.138 0.000) 5.504 4.250 ( 5.503 0.138 0.000) 5.504 4.250 ( 5.503 0.138 0.000) 5.504 4.443 ( -12.359 -0.158 0.000) 12.360 4.443 ( -12.359 -0.158 0.000) 12.360 4.443 ( 12.359 0.158 0.000) 12.360 4.443 ( 12.359 0.158 0.000) 12.360 4.548 ( -4.489 -1.434 0.000) 4.712 4.548 ( -4.489 -1.434 0.000) 4.712 4.548 ( 4.489 1.434 0.000) 4.712 4.548 ( 4.489 1.434 0.000) 4.712 11.168 ( -3.006 -0.011 0.000) 3.006 11.168 ( -3.006 -0.011 0.000) 3.006 11.168 ( 3.006 0.011 0.000) 3.006 11.168 ( 3.006 0.011 0.000) 3.006 11.509 ( -5.506 -0.020 -0.000) 5.506 11.509 ( -5.506 -0.020 0.000) 5.506 11.509 ( 5.506 0.020 0.000) 5.506 11.509 ( 5.506 0.020 0.000) 5.506 15.580 ( -0.159 -0.289 0.000) 0.330 15.580 ( -0.159 -0.289 0.000) 0.330 15.580 ( 0.159 0.289 0.000) 0.330 15.580 ( 0.159 0.289 0.000) 0.330 15.793 ( -0.135 -1.817 0.000) 1.822 15.793 ( -0.135 -1.817 0.000) 1.822 15.793 ( 0.135 1.817 -0.000) 1.822 15.793 ( 0.135 1.817 0.000) 1.822 15.896 ( -4.005 -0.153 0.000) 4.008 15.896 ( -4.005 -0.153 0.000) 4.008 15.896 ( 4.005 0.153 0.000) 4.008 15.896 ( 4.005 0.153 0.000) 4.008 25.981 ( -0.421 -0.046 0.000) 0.424 25.981 ( -0.421 -0.046 0.000) 0.424 25.981 ( 0.421 0.046 0.000) 0.424 25.981 ( 0.421 0.046 0.000) 0.424 28.337 ( -2.904 -0.018 0.000) 2.904 28.337 ( -2.904 -0.018 0.000) 2.904 28.337 ( 2.904 0.018 0.000) 2.904 28.337 ( 2.904 0.018 0.000) 2.904 28.631 ( -0.542 -1.114 0.000) 1.239 28.631 ( -0.542 -1.114 0.000) 1.239 28.631 ( 0.542 1.114 0.000) 1.239 28.631 ( 0.542 1.114 0.000) 1.239 29.408 ( -8.649 -2.844 0.000) 9.104 29.408 ( -8.649 -2.844 0.000) 9.104 29.408 ( 8.649 2.844 0.000) 9.104 29.408 ( 8.649 2.844 0.000) 9.104 =================== 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 3/18432 10.0 24.962 15.934 17.962 0.000 0.000 -0.000 3/18432 20.0 5.085 3.039 3.671 0.000 0.000 -0.000 3/18432 30.0 2.487 1.521 1.835 0.000 0.000 -0.000 3/18432 40.0 1.619 1.018 1.218 0.000 0.000 -0.000 3/18432 50.0 1.204 0.773 0.921 0.000 0.000 -0.000 3/18432 60.0 0.965 0.629 0.748 0.000 0.000 -0.000 3/18432 70.0 0.810 0.534 0.635 0.000 0.000 -0.000 3/18432 80.0 0.701 0.466 0.554 0.000 0.000 -0.000 3/18432 90.0 0.621 0.415 0.493 0.000 0.000 -0.000 3/18432 100.0 0.558 0.374 0.445 0.000 0.000 -0.000 3/18432 110.0 0.508 0.342 0.406 0.000 0.000 -0.000 3/18432 120.0 0.466 0.315 0.374 0.000 0.000 -0.000 3/18432 130.0 0.432 0.292 0.346 0.000 0.000 -0.000 3/18432 140.0 0.402 0.272 0.323 0.000 0.000 -0.000 3/18432 150.0 0.377 0.256 0.303 0.000 0.000 -0.000 3/18432 160.0 0.355 0.241 0.285 0.000 0.000 -0.000 3/18432 170.0 0.336 0.229 0.270 0.000 0.000 -0.000 3/18432 180.0 0.319 0.217 0.256 0.000 0.000 -0.000 3/18432 190.0 0.304 0.208 0.244 0.000 0.000 -0.000 3/18432 200.0 0.290 0.199 0.233 0.000 0.000 -0.000 3/18432 210.0 0.278 0.192 0.223 0.000 0.000 -0.000 3/18432 220.0 0.267 0.185 0.214 0.000 0.000 -0.000 3/18432 230.0 0.257 0.179 0.206 0.000 0.000 -0.000 3/18432 240.0 0.249 0.173 0.199 0.000 0.000 -0.000 3/18432 250.0 0.240 0.168 0.192 0.000 0.000 -0.000 3/18432 260.0 0.233 0.164 0.186 0.000 0.000 -0.000 3/18432 270.0 0.226 0.160 0.181 0.000 0.000 -0.000 3/18432 280.0 0.220 0.156 0.176 0.000 0.000 -0.000 3/18432 290.0 0.214 0.153 0.171 0.000 0.000 -0.000 3/18432 300.0 0.209 0.150 0.166 0.000 0.000 -0.000 3/18432 310.0 0.203 0.147 0.162 0.000 0.000 -0.000 3/18432 320.0 0.199 0.144 0.158 0.000 0.000 -0.000 3/18432 330.0 0.194 0.141 0.155 0.000 0.000 -0.000 3/18432 340.0 0.190 0.139 0.151 0.000 0.000 -0.000 3/18432 350.0 0.186 0.137 0.148 0.000 0.000 -0.000 3/18432 360.0 0.182 0.134 0.145 0.000 0.000 -0.000 3/18432 370.0 0.178 0.132 0.142 0.000 0.000 -0.000 3/18432 380.0 0.175 0.130 0.139 0.000 0.000 -0.000 3/18432 390.0 0.172 0.128 0.136 0.000 0.000 -0.000 3/18432 400.0 0.168 0.126 0.134 0.000 0.000 -0.000 3/18432 410.0 0.165 0.125 0.131 0.000 0.000 -0.000 3/18432 420.0 0.162 0.123 0.129 0.000 0.000 -0.000 3/18432 430.0 0.160 0.121 0.127 0.000 0.000 -0.000 3/18432 440.0 0.157 0.119 0.125 0.000 0.000 -0.000 3/18432 450.0 0.154 0.118 0.123 0.000 0.000 -0.000 3/18432 460.0 0.152 0.116 0.120 0.000 0.000 -0.000 3/18432 470.0 0.149 0.115 0.119 0.000 0.000 -0.000 3/18432 480.0 0.147 0.113 0.117 0.000 0.000 -0.000 3/18432 490.0 0.145 0.112 0.115 0.000 0.000 -0.000 3/18432 500.0 0.142 0.110 0.113 0.000 0.000 -0.000 3/18432 510.0 0.140 0.109 0.111 0.000 0.000 -0.000 3/18432 520.0 0.138 0.108 0.110 0.000 0.000 -0.000 3/18432 530.0 0.136 0.106 0.108 0.000 0.000 -0.000 3/18432 540.0 0.134 0.105 0.106 0.000 0.000 -0.000 3/18432 550.0 0.132 0.104 0.105 0.000 0.000 -0.000 3/18432 560.0 0.130 0.102 0.103 0.000 0.000 -0.000 3/18432 570.0 0.129 0.101 0.102 0.000 0.000 -0.000 3/18432 580.0 0.127 0.100 0.101 0.000 0.000 -0.000 3/18432 590.0 0.125 0.099 0.099 0.000 0.000 -0.000 3/18432 600.0 0.123 0.098 0.098 0.000 0.000 -0.000 3/18432 610.0 0.122 0.097 0.097 0.000 0.000 -0.000 3/18432 620.0 0.120 0.096 0.095 0.000 0.000 -0.000 3/18432 630.0 0.119 0.094 0.094 0.000 0.000 -0.000 3/18432 640.0 0.117 0.093 0.093 0.000 0.000 -0.000 3/18432 650.0 0.116 0.092 0.092 0.000 0.000 -0.000 3/18432 660.0 0.114 0.091 0.090 0.000 0.000 -0.000 3/18432 670.0 0.113 0.090 0.089 0.000 0.000 -0.000 3/18432 680.0 0.112 0.089 0.088 0.000 0.000 -0.000 3/18432 690.0 0.110 0.088 0.087 0.000 0.000 -0.000 3/18432 700.0 0.109 0.087 0.086 0.000 0.000 -0.000 3/18432 710.0 0.108 0.086 0.085 0.000 0.000 -0.000 3/18432 720.0 0.106 0.086 0.084 0.000 0.000 -0.000 3/18432 730.0 0.105 0.085 0.083 0.000 0.000 -0.000 3/18432 740.0 0.104 0.084 0.082 0.000 0.000 -0.000 3/18432 750.0 0.103 0.083 0.081 0.000 0.000 -0.000 3/18432 760.0 0.102 0.082 0.080 0.000 0.000 -0.000 3/18432 770.0 0.100 0.081 0.079 0.000 0.000 -0.000 3/18432 780.0 0.099 0.080 0.079 0.000 0.000 -0.000 3/18432 790.0 0.098 0.080 0.078 0.000 0.000 -0.000 3/18432 800.0 0.097 0.079 0.077 0.000 0.000 -0.000 3/18432 810.0 0.096 0.078 0.076 0.000 0.000 -0.000 3/18432 820.0 0.095 0.077 0.075 0.000 0.000 -0.000 3/18432 830.0 0.094 0.077 0.074 0.000 0.000 -0.000 3/18432 840.0 0.093 0.076 0.074 0.000 0.000 -0.000 3/18432 850.0 0.092 0.075 0.073 0.000 0.000 -0.000 3/18432 860.0 0.091 0.074 0.072 0.000 0.000 -0.000 3/18432 870.0 0.090 0.074 0.071 0.000 0.000 -0.000 3/18432 880.0 0.089 0.073 0.071 0.000 0.000 -0.000 3/18432 890.0 0.089 0.072 0.070 0.000 0.000 -0.000 3/18432 900.0 0.088 0.072 0.069 0.000 0.000 -0.000 3/18432 910.0 0.087 0.071 0.069 0.000 0.000 -0.000 3/18432 920.0 0.086 0.070 0.068 0.000 0.000 -0.000 3/18432 930.0 0.085 0.070 0.067 0.000 0.000 -0.000 3/18432 940.0 0.084 0.069 0.067 0.000 0.000 -0.000 3/18432 950.0 0.084 0.068 0.066 0.000 0.000 -0.000 3/18432 960.0 0.083 0.068 0.065 0.000 0.000 -0.000 3/18432 970.0 0.082 0.067 0.065 0.000 0.000 -0.000 3/18432 980.0 0.081 0.067 0.064 0.000 0.000 -0.000 3/18432 990.0 0.081 0.066 0.064 0.000 0.000 -0.000 3/18432 1000.0 0.080 0.066 0.063 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m468.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:20:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|