----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:28:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424374120000000 5.525866164999999 8.171140769999999 b 4.424374120000000 -5.525866164999999 8.171140769999999 c 4.424374120000000 5.525866164999999 -8.171140769999999 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *3 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 4 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 *5 Se 0.47241725777332 0.55436126372066 0.33442172940536 78.960 6 Se 0.02758274222668 0.36200447163204 0.08194400594734 78.960 7 Se 0.28006046568471 0.94563873627934 0.91805599405266 78.960 8 Se 0.21993953431529 0.13799552836796 0.66557827059463 78.960 9 Se 0.52758274222668 0.44563873627934 0.66557827059463 78.960 10 Se 0.97241725777332 0.63799552836796 0.91805599405266 78.960 11 Se 0.71993953431529 0.05436126372066 0.08194400594734 78.960 12 Se 0.78006046568471 0.86200447163204 0.33442172940536 78.960 *13 Se 0.28407054444315 0.37759037176052 0.42734073468266 78.960 14 Se 0.21592945555685 0.64327019023951 0.09351982731737 78.960 15 Se 0.54975036292213 0.12240962823948 0.90648017268263 78.960 16 Se 0.95024963707787 0.85672980976049 0.57265926531734 78.960 17 Se 0.71592945555685 0.62240962823948 0.57265926531734 78.960 18 Se 0.78407054444315 0.35672980976049 0.90648017268263 78.960 19 Se 0.45024963707787 0.87759037176052 0.09351982731737 78.960 20 Se 0.04975036292213 0.14327019023951 0.42734073468266 78.960 *21 Se 0.36573965524190 0.91421233402789 0.27995198926979 78.960 22 Se 0.13426034475810 0.41421233402789 0.54847267878600 78.960 23 Se 0.86573965524190 0.58578766597211 0.45152732121400 78.960 24 Se 0.63426034475810 0.08578766597211 0.72004801073021 78.960 *25 Au 0.88137036637631 0.75000000000000 0.13137036637631 196.967 26 Au 0.61862963362369 0.75000000000000 0.86862963362369 196.967 27 Au 0.11862963362369 0.25000000000000 0.86862963362369 196.967 28 Au 0.38137036637631 0.25000000000000 0.13137036637631 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.848748240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.051732329999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.342281539999998 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *3 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 4 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 7 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 3 8 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 4 *9 Se 0.70818286767635 0.62623886172901 0.84617839604431 78.960 > 5 10 Se 0.70818286767635 0.37376113827099 0.65382160395569 78.960 > 6 11 Se 0.29181713232365 0.62623886172901 0.65382160395569 78.960 > 7 12 Se 0.29181713232365 0.37376113827099 0.84617839604431 78.960 > 8 13 Se 0.29181713232365 0.37376113827099 0.15382160395569 78.960 > 9 14 Se 0.29181713232365 0.62623886172901 0.34617839604431 78.960 > 10 15 Se 0.70818286767635 0.37376113827099 0.34617839604431 78.960 > 11 16 Se 0.70818286767635 0.62623886172901 0.15382160395569 78.960 > 12 *17 Se 0.26043028100001 0.16691045368264 0.11716009076051 78.960 > 13 18 Se 0.76043028100001 0.33308954631736 0.88283990923949 78.960 > 14 19 Se 0.23956971899998 0.66691045368264 0.88283990923949 78.960 > 15 20 Se 0.73956971899999 0.83308954631736 0.11716009076051 78.960 > 16 21 Se 0.73956971899999 0.83308954631736 0.88283990923949 78.960 > 17 22 Se 0.23956971899998 0.66691045368264 0.11716009076051 78.960 > 18 23 Se 0.76043028100001 0.33308954631736 0.11716009076051 78.960 > 19 24 Se 0.26043028100001 0.16691045368264 0.88283990923949 78.960 > 20 *25 Se 0.91421233402789 0.36573965524190 0.00000000000000 78.960 > 21 26 Se 0.41421233402789 0.13426034475810 0.00000000000000 78.960 > 22 27 Se 0.58578766597211 0.86573965524190 0.00000000000000 78.960 > 23 28 Se 0.08578766597211 0.63426034475810 0.00000000000000 78.960 > 24 29 Se 0.20818286767635 0.12623886172901 0.34617839604431 78.960 > 5 30 Se 0.20818286767635 0.87376113827099 0.15382160395569 78.960 > 6 31 Se 0.79181713232365 0.12623886172901 0.15382160395569 78.960 > 7 32 Se 0.79181713232365 0.87376113827099 0.34617839604431 78.960 > 8 33 Se 0.79181713232365 0.87376113827099 0.65382160395569 78.960 > 9 34 Se 0.79181713232365 0.12623886172901 0.84617839604431 78.960 > 10 35 Se 0.20818286767635 0.87376113827099 0.84617839604431 78.960 > 11 36 Se 0.20818286767635 0.12623886172901 0.65382160395569 78.960 > 12 37 Se 0.76043028100001 0.66691045368264 0.61716009076051 78.960 > 13 38 Se 0.26043028100001 0.83308954631736 0.38283990923949 78.960 > 14 39 Se 0.73956971899999 0.16691045368264 0.38283990923949 78.960 > 15 40 Se 0.23956971899998 0.33308954631736 0.61716009076051 78.960 > 16 41 Se 0.23956971899998 0.33308954631736 0.38283990923949 78.960 > 17 42 Se 0.73956971899999 0.16691045368264 0.61716009076051 78.960 > 18 43 Se 0.26043028100001 0.83308954631736 0.61716009076051 78.960 > 19 44 Se 0.76043028100001 0.66691045368264 0.38283990923949 78.960 > 20 45 Se 0.41421233402789 0.86573965524190 0.50000000000000 78.960 > 21 46 Se 0.91421233402789 0.63426034475810 0.50000000000000 78.960 > 22 47 Se 0.08578766597211 0.36573965524190 0.50000000000000 78.960 > 23 48 Se 0.58578766597211 0.13426034475810 0.50000000000000 78.960 > 24 *49 Au 0.50000000000000 0.63137036637631 0.25000000000000 196.967 > 25 50 Au 0.50000000000000 0.36862963362369 0.25000000000000 196.967 > 26 51 Au 0.50000000000000 0.36862963362369 0.75000000000000 196.967 > 27 52 Au 0.50000000000000 0.63137036637631 0.75000000000000 196.967 > 28 53 Au 0.00000000000000 0.13137036637631 0.75000000000000 196.967 > 25 54 Au 0.00000000000000 0.86862963362369 0.75000000000000 196.967 > 26 55 Au 0.00000000000000 0.86862963362369 0.25000000000000 196.967 > 27 56 Au 0.00000000000000 0.13137036637631 0.25000000000000 196.967 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.697496480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.051732329999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.342281539999998 Atomic positions (fractional): *1 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *5 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 3 6 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 3 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 4 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 4 9 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 10 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 2 12 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 2 13 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 3 14 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 3 15 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 4 16 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 4 *17 Se 0.35409143383817 0.62623886172901 0.84617839604431 78.960 > 5 18 Se 0.85409143383817 0.62623886172901 0.84617839604431 78.960 > 5 19 Se 0.35409143383817 0.37376113827099 0.65382160395569 78.960 > 6 20 Se 0.85409143383817 0.37376113827099 0.65382160395569 78.960 > 6 21 Se 0.14590856616182 0.62623886172901 0.65382160395569 78.960 > 7 22 Se 0.64590856616183 0.62623886172901 0.65382160395569 78.960 > 7 23 Se 0.14590856616182 0.37376113827099 0.84617839604431 78.960 > 8 24 Se 0.64590856616183 0.37376113827099 0.84617839604431 78.960 > 8 25 Se 0.14590856616182 0.37376113827099 0.15382160395569 78.960 > 9 26 Se 0.64590856616183 0.37376113827099 0.15382160395569 78.960 > 9 27 Se 0.14590856616182 0.62623886172901 0.34617839604431 78.960 > 10 28 Se 0.64590856616183 0.62623886172901 0.34617839604431 78.960 > 10 29 Se 0.35409143383817 0.37376113827099 0.34617839604431 78.960 > 11 30 Se 0.85409143383817 0.37376113827099 0.34617839604431 78.960 > 11 31 Se 0.35409143383817 0.62623886172901 0.15382160395569 78.960 > 12 32 Se 0.85409143383817 0.62623886172901 0.15382160395569 78.960 > 12 *33 Se 0.13021514050001 0.16691045368264 0.11716009076051 78.960 > 13 34 Se 0.63021514050001 0.16691045368264 0.11716009076051 78.960 > 13 35 Se 0.38021514050001 0.33308954631736 0.88283990923949 78.960 > 14 36 Se 0.88021514050001 0.33308954631736 0.88283990923949 78.960 > 14 37 Se 0.11978485949999 0.66691045368264 0.88283990923949 78.960 > 15 38 Se 0.61978485949999 0.66691045368264 0.88283990923949 78.960 > 15 39 Se 0.36978485949999 0.83308954631736 0.11716009076051 78.960 > 16 40 Se 0.86978485949999 0.83308954631736 0.11716009076051 78.960 > 16 41 Se 0.36978485949999 0.83308954631736 0.88283990923949 78.960 > 17 42 Se 0.86978485949999 0.83308954631736 0.88283990923949 78.960 > 17 43 Se 0.11978485949999 0.66691045368264 0.11716009076051 78.960 > 18 44 Se 0.61978485949999 0.66691045368264 0.11716009076051 78.960 > 18 45 Se 0.38021514050001 0.33308954631736 0.11716009076051 78.960 > 19 46 Se 0.88021514050001 0.33308954631736 0.11716009076051 78.960 > 19 47 Se 0.13021514050001 0.16691045368264 0.88283990923949 78.960 > 20 48 Se 0.63021514050001 0.16691045368264 0.88283990923949 78.960 > 20 *49 Se 0.45710616701395 0.36573965524190 0.00000000000000 78.960 > 21 50 Se 0.95710616701395 0.36573965524190 0.00000000000000 78.960 > 21 51 Se 0.20710616701395 0.13426034475810 0.00000000000000 78.960 > 22 52 Se 0.70710616701395 0.13426034475810 0.00000000000000 78.960 > 22 53 Se 0.29289383298605 0.86573965524190 0.00000000000000 78.960 > 23 54 Se 0.79289383298605 0.86573965524190 0.00000000000000 78.960 > 23 55 Se 0.04289383298605 0.63426034475810 0.00000000000000 78.960 > 24 56 Se 0.54289383298605 0.63426034475810 0.00000000000000 78.960 > 24 57 Se 0.10409143383817 0.12623886172901 0.34617839604431 78.960 > 5 58 Se 0.60409143383817 0.12623886172901 0.34617839604431 78.960 > 5 59 Se 0.10409143383817 0.87376113827099 0.15382160395569 78.960 > 6 60 Se 0.60409143383817 0.87376113827099 0.15382160395569 78.960 > 6 61 Se 0.39590856616183 0.12623886172901 0.15382160395569 78.960 > 7 62 Se 0.89590856616183 0.12623886172901 0.15382160395569 78.960 > 7 63 Se 0.39590856616183 0.87376113827099 0.34617839604431 78.960 > 8 64 Se 0.89590856616183 0.87376113827099 0.34617839604431 78.960 > 8 65 Se 0.39590856616183 0.87376113827099 0.65382160395569 78.960 > 9 66 Se 0.89590856616183 0.87376113827099 0.65382160395569 78.960 > 9 67 Se 0.39590856616183 0.12623886172901 0.84617839604431 78.960 > 10 68 Se 0.89590856616183 0.12623886172901 0.84617839604431 78.960 > 10 69 Se 0.10409143383817 0.87376113827099 0.84617839604431 78.960 > 11 70 Se 0.60409143383817 0.87376113827099 0.84617839604431 78.960 > 11 71 Se 0.10409143383817 0.12623886172901 0.65382160395569 78.960 > 12 72 Se 0.60409143383817 0.12623886172901 0.65382160395569 78.960 > 12 73 Se 0.38021514050001 0.66691045368264 0.61716009076051 78.960 > 13 74 Se 0.88021514050001 0.66691045368264 0.61716009076051 78.960 > 13 75 Se 0.13021514050001 0.83308954631736 0.38283990923949 78.960 > 14 76 Se 0.63021514050001 0.83308954631736 0.38283990923949 78.960 > 14 77 Se 0.36978485949999 0.16691045368264 0.38283990923949 78.960 > 15 78 Se 0.86978485949999 0.16691045368264 0.38283990923949 78.960 > 15 79 Se 0.11978485949999 0.33308954631736 0.61716009076051 78.960 > 16 80 Se 0.61978485949999 0.33308954631736 0.61716009076051 78.960 > 16 81 Se 0.11978485949999 0.33308954631736 0.38283990923949 78.960 > 17 82 Se 0.61978485949999 0.33308954631736 0.38283990923949 78.960 > 17 83 Se 0.36978485949999 0.16691045368264 0.61716009076051 78.960 > 18 84 Se 0.86978485949999 0.16691045368264 0.61716009076051 78.960 > 18 85 Se 0.13021514050001 0.83308954631736 0.61716009076051 78.960 > 19 86 Se 0.63021514050001 0.83308954631736 0.61716009076051 78.960 > 19 87 Se 0.38021514050001 0.66691045368264 0.38283990923949 78.960 > 20 88 Se 0.88021514050001 0.66691045368264 0.38283990923949 78.960 > 20 89 Se 0.20710616701395 0.86573965524190 0.50000000000000 78.960 > 21 90 Se 0.70710616701395 0.86573965524190 0.50000000000000 78.960 > 21 91 Se 0.45710616701395 0.63426034475810 0.50000000000000 78.960 > 22 92 Se 0.95710616701395 0.63426034475810 0.50000000000000 78.960 > 22 93 Se 0.04289383298605 0.36573965524190 0.50000000000000 78.960 > 23 94 Se 0.54289383298605 0.36573965524190 0.50000000000000 78.960 > 23 95 Se 0.29289383298605 0.13426034475810 0.50000000000000 78.960 > 24 96 Se 0.79289383298605 0.13426034475810 0.50000000000000 78.960 > 24 *97 Au 0.25000000000000 0.63137036637631 0.25000000000000 196.967 > 25 98 Au 0.75000000000000 0.63137036637631 0.25000000000000 196.967 > 25 99 Au 0.25000000000000 0.36862963362369 0.25000000000000 196.967 > 26 100 Au 0.75000000000000 0.36862963362369 0.25000000000000 196.967 > 26 101 Au 0.25000000000000 0.36862963362369 0.75000000000000 196.967 > 27 102 Au 0.75000000000000 0.36862963362369 0.75000000000000 196.967 > 27 103 Au 0.25000000000000 0.63137036637631 0.75000000000000 196.967 > 28 104 Au 0.75000000000000 0.63137036637631 0.75000000000000 196.967 > 28 105 Au 0.00000000000000 0.13137036637631 0.75000000000000 196.967 > 25 106 Au 0.50000000000000 0.13137036637631 0.75000000000000 196.967 > 25 107 Au 0.00000000000000 0.86862963362369 0.75000000000000 196.967 > 26 108 Au 0.50000000000000 0.86862963362369 0.75000000000000 196.967 > 26 109 Au 0.00000000000000 0.86862963362369 0.25000000000000 196.967 > 27 110 Au 0.50000000000000 0.86862963362369 0.25000000000000 196.967 > 27 111 Au 0.00000000000000 0.13137036637631 0.25000000000000 196.967 > 28 112 Au 0.50000000000000 0.13137036637631 0.25000000000000 196.967 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4729004 0.0000000 0.0000000 0.0000000 10.8282572 0.0000000 0.0000000 0.0000000 10.7831456 -------------------------- Born effective charges -------------------------- 1 K 1.2357228 -0.0723241 0.0000000 -0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 2 K 1.2357228 0.0723241 0.0000000 0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 3 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 4 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 5 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 6 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 7 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 8 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 9 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 10 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 11 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 12 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 13 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 14 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 15 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 16 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 17 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 18 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 19 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 20 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 21 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 22 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 23 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 24 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 25 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 26 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 27 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 28 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1911 Number of blocks in projector: 1911 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: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 255 Use standard eigh solver. Tree of FC basis block matrices: - (1911, 1875), data: False |-- (255, 249), data: True |-- (255, 249), data: True |-- (255, 249), data: True |-- (364, 360), data: True |-- (378, 372), data: True |-- (404, 396), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.083 Solver_block: 200 / 480 - Time: 3.092 Solver_block: 300 / 480 - Time: 3.073 Solver_block: 400 / 480 - Time: 3.080 Solver_block: 480 / 480 - Time: 2.529 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.185 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xz) 0.00000000 (xz) Permutation basis: 336/336 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1911 Number of blocks in projector: 1911 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: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 255 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 255 Use standard eigh solver. Tree of FC basis block matrices: - (1911, 1875), data: False |-- (255, 249), data: True |-- (255, 249), data: True |-- (255, 249), data: True |-- (364, 360), data: True |-- (378, 372), data: True |-- (404, 396), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:28:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:28:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424374120000000 5.525866164999999 8.171140769999999 b 4.424374120000000 -5.525866164999999 8.171140769999999 c 4.424374120000000 5.525866164999999 -8.171140769999999 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 4 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 5 Se 0.47241725777332 0.55436126372066 0.33442172940536 78.960 6 Se 0.02758274222668 0.36200447163204 0.08194400594734 78.960 7 Se 0.28006046568471 0.94563873627934 0.91805599405266 78.960 8 Se 0.21993953431529 0.13799552836796 0.66557827059463 78.960 9 Se 0.52758274222668 0.44563873627934 0.66557827059463 78.960 10 Se 0.97241725777332 0.63799552836796 0.91805599405266 78.960 11 Se 0.71993953431529 0.05436126372066 0.08194400594734 78.960 12 Se 0.78006046568471 0.86200447163204 0.33442172940536 78.960 13 Se 0.28407054444315 0.37759037176052 0.42734073468266 78.960 14 Se 0.21592945555685 0.64327019023951 0.09351982731737 78.960 15 Se 0.54975036292213 0.12240962823948 0.90648017268263 78.960 16 Se 0.95024963707787 0.85672980976049 0.57265926531734 78.960 17 Se 0.71592945555685 0.62240962823948 0.57265926531734 78.960 18 Se 0.78407054444315 0.35672980976049 0.90648017268263 78.960 19 Se 0.45024963707787 0.87759037176052 0.09351982731737 78.960 20 Se 0.04975036292213 0.14327019023951 0.42734073468266 78.960 21 Se 0.36573965524190 0.91421233402789 0.27995198926979 78.960 22 Se 0.13426034475810 0.41421233402789 0.54847267878600 78.960 23 Se 0.86573965524190 0.58578766597211 0.45152732121400 78.960 24 Se 0.63426034475810 0.08578766597211 0.72004801073021 78.960 25 Au 0.88137036637631 0.75000000000000 0.13137036637631 196.967 26 Au 0.61862963362369 0.75000000000000 0.86862963362369 196.967 27 Au 0.11862963362369 0.25000000000000 0.86862963362369 196.967 28 Au 0.38137036637631 0.25000000000000 0.13137036637631 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.697496480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.051732329999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.342281539999998 Atomic positions (fractional): 1 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 5 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 7 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 7 9 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 10 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 3 12 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 3 13 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 14 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 15 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 7 16 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 7 17 Se 0.35409143383817 0.62623886172901 0.84617839604431 78.960 > 17 18 Se 0.85409143383817 0.62623886172901 0.84617839604431 78.960 > 17 19 Se 0.35409143383817 0.37376113827099 0.65382160395569 78.960 > 19 20 Se 0.85409143383817 0.37376113827099 0.65382160395569 78.960 > 19 21 Se 0.14590856616182 0.62623886172901 0.65382160395569 78.960 > 21 22 Se 0.64590856616183 0.62623886172901 0.65382160395569 78.960 > 21 23 Se 0.14590856616182 0.37376113827099 0.84617839604431 78.960 > 23 24 Se 0.64590856616183 0.37376113827099 0.84617839604431 78.960 > 23 25 Se 0.14590856616182 0.37376113827099 0.15382160395569 78.960 > 25 26 Se 0.64590856616183 0.37376113827099 0.15382160395569 78.960 > 25 27 Se 0.14590856616182 0.62623886172901 0.34617839604431 78.960 > 27 28 Se 0.64590856616183 0.62623886172901 0.34617839604431 78.960 > 27 29 Se 0.35409143383817 0.37376113827099 0.34617839604431 78.960 > 29 30 Se 0.85409143383817 0.37376113827099 0.34617839604431 78.960 > 29 31 Se 0.35409143383817 0.62623886172901 0.15382160395569 78.960 > 31 32 Se 0.85409143383817 0.62623886172901 0.15382160395569 78.960 > 31 33 Se 0.13021514050001 0.16691045368264 0.11716009076051 78.960 > 33 34 Se 0.63021514050001 0.16691045368264 0.11716009076051 78.960 > 33 35 Se 0.38021514050001 0.33308954631736 0.88283990923949 78.960 > 35 36 Se 0.88021514050001 0.33308954631736 0.88283990923949 78.960 > 35 37 Se 0.11978485949999 0.66691045368264 0.88283990923949 78.960 > 37 38 Se 0.61978485949999 0.66691045368264 0.88283990923949 78.960 > 37 39 Se 0.36978485949999 0.83308954631736 0.11716009076051 78.960 > 39 40 Se 0.86978485949999 0.83308954631736 0.11716009076051 78.960 > 39 41 Se 0.36978485949999 0.83308954631736 0.88283990923949 78.960 > 41 42 Se 0.86978485949999 0.83308954631736 0.88283990923949 78.960 > 41 43 Se 0.11978485949999 0.66691045368264 0.11716009076051 78.960 > 43 44 Se 0.61978485949999 0.66691045368264 0.11716009076051 78.960 > 43 45 Se 0.38021514050001 0.33308954631736 0.11716009076051 78.960 > 45 46 Se 0.88021514050001 0.33308954631736 0.11716009076051 78.960 > 45 47 Se 0.13021514050001 0.16691045368264 0.88283990923949 78.960 > 47 48 Se 0.63021514050001 0.16691045368264 0.88283990923949 78.960 > 47 49 Se 0.45710616701395 0.36573965524190 0.00000000000000 78.960 > 49 50 Se 0.95710616701395 0.36573965524190 0.00000000000000 78.960 > 49 51 Se 0.20710616701395 0.13426034475810 0.00000000000000 78.960 > 51 52 Se 0.70710616701395 0.13426034475810 0.00000000000000 78.960 > 51 53 Se 0.29289383298605 0.86573965524190 0.00000000000000 78.960 > 53 54 Se 0.79289383298605 0.86573965524190 0.00000000000000 78.960 > 53 55 Se 0.04289383298605 0.63426034475810 0.00000000000000 78.960 > 55 56 Se 0.54289383298605 0.63426034475810 0.00000000000000 78.960 > 55 57 Se 0.10409143383817 0.12623886172901 0.34617839604431 78.960 > 17 58 Se 0.60409143383817 0.12623886172901 0.34617839604431 78.960 > 17 59 Se 0.10409143383817 0.87376113827099 0.15382160395569 78.960 > 19 60 Se 0.60409143383817 0.87376113827099 0.15382160395569 78.960 > 19 61 Se 0.39590856616183 0.12623886172901 0.15382160395569 78.960 > 21 62 Se 0.89590856616183 0.12623886172901 0.15382160395569 78.960 > 21 63 Se 0.39590856616183 0.87376113827099 0.34617839604431 78.960 > 23 64 Se 0.89590856616183 0.87376113827099 0.34617839604431 78.960 > 23 65 Se 0.39590856616183 0.87376113827099 0.65382160395569 78.960 > 25 66 Se 0.89590856616183 0.87376113827099 0.65382160395569 78.960 > 25 67 Se 0.39590856616183 0.12623886172901 0.84617839604431 78.960 > 27 68 Se 0.89590856616183 0.12623886172901 0.84617839604431 78.960 > 27 69 Se 0.10409143383817 0.87376113827099 0.84617839604431 78.960 > 29 70 Se 0.60409143383817 0.87376113827099 0.84617839604431 78.960 > 29 71 Se 0.10409143383817 0.12623886172901 0.65382160395569 78.960 > 31 72 Se 0.60409143383817 0.12623886172901 0.65382160395569 78.960 > 31 73 Se 0.38021514050001 0.66691045368264 0.61716009076051 78.960 > 33 74 Se 0.88021514050001 0.66691045368264 0.61716009076051 78.960 > 33 75 Se 0.13021514050001 0.83308954631736 0.38283990923949 78.960 > 35 76 Se 0.63021514050001 0.83308954631736 0.38283990923949 78.960 > 35 77 Se 0.36978485949999 0.16691045368264 0.38283990923949 78.960 > 37 78 Se 0.86978485949999 0.16691045368264 0.38283990923949 78.960 > 37 79 Se 0.11978485949999 0.33308954631736 0.61716009076051 78.960 > 39 80 Se 0.61978485949999 0.33308954631736 0.61716009076051 78.960 > 39 81 Se 0.11978485949999 0.33308954631736 0.38283990923949 78.960 > 41 82 Se 0.61978485949999 0.33308954631736 0.38283990923949 78.960 > 41 83 Se 0.36978485949999 0.16691045368264 0.61716009076051 78.960 > 43 84 Se 0.86978485949999 0.16691045368264 0.61716009076051 78.960 > 43 85 Se 0.13021514050001 0.83308954631736 0.61716009076051 78.960 > 45 86 Se 0.63021514050001 0.83308954631736 0.61716009076051 78.960 > 45 87 Se 0.38021514050001 0.66691045368264 0.38283990923949 78.960 > 47 88 Se 0.88021514050001 0.66691045368264 0.38283990923949 78.960 > 47 89 Se 0.20710616701395 0.86573965524190 0.50000000000000 78.960 > 49 90 Se 0.70710616701395 0.86573965524190 0.50000000000000 78.960 > 49 91 Se 0.45710616701395 0.63426034475810 0.50000000000000 78.960 > 51 92 Se 0.95710616701395 0.63426034475810 0.50000000000000 78.960 > 51 93 Se 0.04289383298605 0.36573965524190 0.50000000000000 78.960 > 53 94 Se 0.54289383298605 0.36573965524190 0.50000000000000 78.960 > 53 95 Se 0.29289383298605 0.13426034475810 0.50000000000000 78.960 > 55 96 Se 0.79289383298605 0.13426034475810 0.50000000000000 78.960 > 55 97 Au 0.25000000000000 0.63137036637631 0.25000000000000 196.967 > 97 98 Au 0.75000000000000 0.63137036637631 0.25000000000000 196.967 > 97 99 Au 0.25000000000000 0.36862963362369 0.25000000000000 196.967 > 99 100 Au 0.75000000000000 0.36862963362369 0.25000000000000 196.967 > 99 101 Au 0.25000000000000 0.36862963362369 0.75000000000000 196.967 > 101 102 Au 0.75000000000000 0.36862963362369 0.75000000000000 196.967 > 101 103 Au 0.25000000000000 0.63137036637631 0.75000000000000 196.967 > 103 104 Au 0.75000000000000 0.63137036637631 0.75000000000000 196.967 > 103 105 Au 0.00000000000000 0.13137036637631 0.75000000000000 196.967 > 97 106 Au 0.50000000000000 0.13137036637631 0.75000000000000 196.967 > 97 107 Au 0.00000000000000 0.86862963362369 0.75000000000000 196.967 > 99 108 Au 0.50000000000000 0.86862963362369 0.75000000000000 196.967 > 99 109 Au 0.00000000000000 0.86862963362369 0.25000000000000 196.967 > 101 110 Au 0.50000000000000 0.86862963362369 0.25000000000000 196.967 > 101 111 Au 0.00000000000000 0.13137036637631 0.25000000000000 196.967 > 103 112 Au 0.50000000000000 0.13137036637631 0.25000000000000 196.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4729004 0.0000000 0.0000000 0.0000000 10.8282572 0.0000000 0.0000000 0.0000000 10.7831456 -------------------------- Born effective charges -------------------------- 1 K 1.2357228 -0.0723241 0.0000000 -0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 2 K 1.2357228 0.0723241 0.0000000 0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 3 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 4 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 5 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 6 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 7 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 8 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 9 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 10 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 11 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 12 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 13 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 14 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 15 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 16 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 17 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 18 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 19 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 20 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 21 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 22 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 23 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 24 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 25 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 26 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 27 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 28 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:29:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:29:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.424374120000000 5.525866164999999 8.171140769999999 b 4.424374120000000 -5.525866164999999 8.171140769999999 c 4.424374120000000 5.525866164999999 -8.171140769999999 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 4 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 5 Se 0.47241725777332 0.55436126372066 0.33442172940536 78.960 6 Se 0.02758274222668 0.36200447163204 0.08194400594734 78.960 7 Se 0.28006046568471 0.94563873627934 0.91805599405266 78.960 8 Se 0.21993953431529 0.13799552836796 0.66557827059463 78.960 9 Se 0.52758274222668 0.44563873627934 0.66557827059463 78.960 10 Se 0.97241725777332 0.63799552836796 0.91805599405266 78.960 11 Se 0.71993953431529 0.05436126372066 0.08194400594734 78.960 12 Se 0.78006046568471 0.86200447163204 0.33442172940536 78.960 13 Se 0.28407054444315 0.37759037176052 0.42734073468266 78.960 14 Se 0.21592945555685 0.64327019023951 0.09351982731737 78.960 15 Se 0.54975036292213 0.12240962823948 0.90648017268263 78.960 16 Se 0.95024963707787 0.85672980976049 0.57265926531734 78.960 17 Se 0.71592945555685 0.62240962823948 0.57265926531734 78.960 18 Se 0.78407054444315 0.35672980976049 0.90648017268263 78.960 19 Se 0.45024963707787 0.87759037176052 0.09351982731737 78.960 20 Se 0.04975036292213 0.14327019023951 0.42734073468266 78.960 21 Se 0.36573965524190 0.91421233402789 0.27995198926979 78.960 22 Se 0.13426034475810 0.41421233402789 0.54847267878600 78.960 23 Se 0.86573965524190 0.58578766597211 0.45152732121400 78.960 24 Se 0.63426034475810 0.08578766597211 0.72004801073021 78.960 25 Au 0.88137036637631 0.75000000000000 0.13137036637631 196.967 26 Au 0.61862963362369 0.75000000000000 0.86862963362369 196.967 27 Au 0.11862963362369 0.25000000000000 0.86862963362369 196.967 28 Au 0.38137036637631 0.25000000000000 0.13137036637631 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.697496480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.051732329999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.342281539999998 Atomic positions (fractional): 1 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 5 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 7 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 7 9 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 10 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 3 12 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 3 13 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 14 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 15 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 7 16 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 7 17 Se 0.35409143383817 0.62623886172901 0.84617839604431 78.960 > 17 18 Se 0.85409143383817 0.62623886172901 0.84617839604431 78.960 > 17 19 Se 0.35409143383817 0.37376113827099 0.65382160395569 78.960 > 19 20 Se 0.85409143383817 0.37376113827099 0.65382160395569 78.960 > 19 21 Se 0.14590856616182 0.62623886172901 0.65382160395569 78.960 > 21 22 Se 0.64590856616183 0.62623886172901 0.65382160395569 78.960 > 21 23 Se 0.14590856616182 0.37376113827099 0.84617839604431 78.960 > 23 24 Se 0.64590856616183 0.37376113827099 0.84617839604431 78.960 > 23 25 Se 0.14590856616182 0.37376113827099 0.15382160395569 78.960 > 25 26 Se 0.64590856616183 0.37376113827099 0.15382160395569 78.960 > 25 27 Se 0.14590856616182 0.62623886172901 0.34617839604431 78.960 > 27 28 Se 0.64590856616183 0.62623886172901 0.34617839604431 78.960 > 27 29 Se 0.35409143383817 0.37376113827099 0.34617839604431 78.960 > 29 30 Se 0.85409143383817 0.37376113827099 0.34617839604431 78.960 > 29 31 Se 0.35409143383817 0.62623886172901 0.15382160395569 78.960 > 31 32 Se 0.85409143383817 0.62623886172901 0.15382160395569 78.960 > 31 33 Se 0.13021514050001 0.16691045368264 0.11716009076051 78.960 > 33 34 Se 0.63021514050001 0.16691045368264 0.11716009076051 78.960 > 33 35 Se 0.38021514050001 0.33308954631736 0.88283990923949 78.960 > 35 36 Se 0.88021514050001 0.33308954631736 0.88283990923949 78.960 > 35 37 Se 0.11978485949999 0.66691045368264 0.88283990923949 78.960 > 37 38 Se 0.61978485949999 0.66691045368264 0.88283990923949 78.960 > 37 39 Se 0.36978485949999 0.83308954631736 0.11716009076051 78.960 > 39 40 Se 0.86978485949999 0.83308954631736 0.11716009076051 78.960 > 39 41 Se 0.36978485949999 0.83308954631736 0.88283990923949 78.960 > 41 42 Se 0.86978485949999 0.83308954631736 0.88283990923949 78.960 > 41 43 Se 0.11978485949999 0.66691045368264 0.11716009076051 78.960 > 43 44 Se 0.61978485949999 0.66691045368264 0.11716009076051 78.960 > 43 45 Se 0.38021514050001 0.33308954631736 0.11716009076051 78.960 > 45 46 Se 0.88021514050001 0.33308954631736 0.11716009076051 78.960 > 45 47 Se 0.13021514050001 0.16691045368264 0.88283990923949 78.960 > 47 48 Se 0.63021514050001 0.16691045368264 0.88283990923949 78.960 > 47 49 Se 0.45710616701395 0.36573965524190 0.00000000000000 78.960 > 49 50 Se 0.95710616701395 0.36573965524190 0.00000000000000 78.960 > 49 51 Se 0.20710616701395 0.13426034475810 0.00000000000000 78.960 > 51 52 Se 0.70710616701395 0.13426034475810 0.00000000000000 78.960 > 51 53 Se 0.29289383298605 0.86573965524190 0.00000000000000 78.960 > 53 54 Se 0.79289383298605 0.86573965524190 0.00000000000000 78.960 > 53 55 Se 0.04289383298605 0.63426034475810 0.00000000000000 78.960 > 55 56 Se 0.54289383298605 0.63426034475810 0.00000000000000 78.960 > 55 57 Se 0.10409143383817 0.12623886172901 0.34617839604431 78.960 > 17 58 Se 0.60409143383817 0.12623886172901 0.34617839604431 78.960 > 17 59 Se 0.10409143383817 0.87376113827099 0.15382160395569 78.960 > 19 60 Se 0.60409143383817 0.87376113827099 0.15382160395569 78.960 > 19 61 Se 0.39590856616183 0.12623886172901 0.15382160395569 78.960 > 21 62 Se 0.89590856616183 0.12623886172901 0.15382160395569 78.960 > 21 63 Se 0.39590856616183 0.87376113827099 0.34617839604431 78.960 > 23 64 Se 0.89590856616183 0.87376113827099 0.34617839604431 78.960 > 23 65 Se 0.39590856616183 0.87376113827099 0.65382160395569 78.960 > 25 66 Se 0.89590856616183 0.87376113827099 0.65382160395569 78.960 > 25 67 Se 0.39590856616183 0.12623886172901 0.84617839604431 78.960 > 27 68 Se 0.89590856616183 0.12623886172901 0.84617839604431 78.960 > 27 69 Se 0.10409143383817 0.87376113827099 0.84617839604431 78.960 > 29 70 Se 0.60409143383817 0.87376113827099 0.84617839604431 78.960 > 29 71 Se 0.10409143383817 0.12623886172901 0.65382160395569 78.960 > 31 72 Se 0.60409143383817 0.12623886172901 0.65382160395569 78.960 > 31 73 Se 0.38021514050001 0.66691045368264 0.61716009076051 78.960 > 33 74 Se 0.88021514050001 0.66691045368264 0.61716009076051 78.960 > 33 75 Se 0.13021514050001 0.83308954631736 0.38283990923949 78.960 > 35 76 Se 0.63021514050001 0.83308954631736 0.38283990923949 78.960 > 35 77 Se 0.36978485949999 0.16691045368264 0.38283990923949 78.960 > 37 78 Se 0.86978485949999 0.16691045368264 0.38283990923949 78.960 > 37 79 Se 0.11978485949999 0.33308954631736 0.61716009076051 78.960 > 39 80 Se 0.61978485949999 0.33308954631736 0.61716009076051 78.960 > 39 81 Se 0.11978485949999 0.33308954631736 0.38283990923949 78.960 > 41 82 Se 0.61978485949999 0.33308954631736 0.38283990923949 78.960 > 41 83 Se 0.36978485949999 0.16691045368264 0.61716009076051 78.960 > 43 84 Se 0.86978485949999 0.16691045368264 0.61716009076051 78.960 > 43 85 Se 0.13021514050001 0.83308954631736 0.61716009076051 78.960 > 45 86 Se 0.63021514050001 0.83308954631736 0.61716009076051 78.960 > 45 87 Se 0.38021514050001 0.66691045368264 0.38283990923949 78.960 > 47 88 Se 0.88021514050001 0.66691045368264 0.38283990923949 78.960 > 47 89 Se 0.20710616701395 0.86573965524190 0.50000000000000 78.960 > 49 90 Se 0.70710616701395 0.86573965524190 0.50000000000000 78.960 > 49 91 Se 0.45710616701395 0.63426034475810 0.50000000000000 78.960 > 51 92 Se 0.95710616701395 0.63426034475810 0.50000000000000 78.960 > 51 93 Se 0.04289383298605 0.36573965524190 0.50000000000000 78.960 > 53 94 Se 0.54289383298605 0.36573965524190 0.50000000000000 78.960 > 53 95 Se 0.29289383298605 0.13426034475810 0.50000000000000 78.960 > 55 96 Se 0.79289383298605 0.13426034475810 0.50000000000000 78.960 > 55 97 Au 0.25000000000000 0.63137036637631 0.25000000000000 196.967 > 97 98 Au 0.75000000000000 0.63137036637631 0.25000000000000 196.967 > 97 99 Au 0.25000000000000 0.36862963362369 0.25000000000000 196.967 > 99 100 Au 0.75000000000000 0.36862963362369 0.25000000000000 196.967 > 99 101 Au 0.25000000000000 0.36862963362369 0.75000000000000 196.967 > 101 102 Au 0.75000000000000 0.36862963362369 0.75000000000000 196.967 > 101 103 Au 0.25000000000000 0.63137036637631 0.75000000000000 196.967 > 103 104 Au 0.75000000000000 0.63137036637631 0.75000000000000 196.967 > 103 105 Au 0.00000000000000 0.13137036637631 0.75000000000000 196.967 > 97 106 Au 0.50000000000000 0.13137036637631 0.75000000000000 196.967 > 97 107 Au 0.00000000000000 0.86862963362369 0.75000000000000 196.967 > 99 108 Au 0.50000000000000 0.86862963362369 0.75000000000000 196.967 > 99 109 Au 0.00000000000000 0.86862963362369 0.25000000000000 196.967 > 101 110 Au 0.50000000000000 0.86862963362369 0.25000000000000 196.967 > 101 111 Au 0.00000000000000 0.13137036637631 0.25000000000000 196.967 > 103 112 Au 0.50000000000000 0.13137036637631 0.25000000000000 196.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4729004 0.0000000 0.0000000 0.0000000 10.8282572 0.0000000 0.0000000 0.0000000 10.7831456 -------------------------- Born effective charges -------------------------- 1 K 1.2357228 -0.0723241 0.0000000 -0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 2 K 1.2357228 0.0723241 0.0000000 0.1009538 1.4511816 0.0000000 0.0000000 0.0000000 1.3338705 3 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 4 K 1.4676161 0.0000000 0.0000000 0.0000000 1.5663233 0.0000000 0.0000000 0.0000000 1.2809949 5 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 6 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 7 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 8 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 9 Se -0.7474211 0.0265494 0.1962171 0.1489758 -1.4065289 0.0609849 -0.0420264 -0.5744645 -0.8712969 10 Se -0.7474211 -0.0265494 -0.1962171 -0.1489758 -1.4065289 0.0609849 0.0420264 -0.5744645 -0.8712969 11 Se -0.7474211 -0.0265494 0.1962171 -0.1489758 -1.4065289 -0.0609849 -0.0420264 0.5744645 -0.8712969 12 Se -0.7474211 0.0265494 -0.1962171 0.1489758 -1.4065289 -0.0609849 0.0420264 0.5744645 -0.8712969 13 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 14 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 15 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 16 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 17 Se 0.3487279 0.2658703 -0.8991325 -0.3199175 0.4975527 0.1749171 -0.7217236 0.5910435 0.4756574 18 Se 0.3487279 -0.2658703 0.8991325 0.3199175 0.4975527 0.1749171 0.7217236 0.5910435 0.4756574 19 Se 0.3487279 -0.2658703 -0.8991325 0.3199175 0.4975527 -0.1749171 -0.7217236 -0.5910435 0.4756574 20 Se 0.3487279 0.2658703 0.8991325 -0.3199175 0.4975527 -0.1749171 0.7217236 -0.5910435 0.4756574 21 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 22 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 23 Se -0.6230763 -0.4455651 0.0000000 0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 24 Se -0.6230763 0.4455651 0.0000000 -0.4303362 0.0652981 0.0000000 0.0000000 0.0000000 -0.5983192 25 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 26 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 27 Au 0.0687933 0.0000000 -0.8277434 0.0000000 0.2439018 0.0000000 -1.3328074 0.0000000 0.0821655 28 Au 0.0687933 0.0000000 0.8277434 0.0000000 0.2439018 0.0000000 1.3328074 0.0000000 0.0821655 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- 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 ... Generalized regular grid: [ 1 3 60 ] Grid generation matrix: [ 0 6 6 ] [ 5 0 5 ] [ 3 3 0 ] 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: 0.45, Number of G-points: 297, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 0.431 ( 0.000 0.000 0.000) 0.000 0.434 ( 0.000 0.000 0.000) 0.000 0.448 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.715 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 6.379 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.095 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 3.586 -0.000 5.380) 6.465 0.342 ( 4.143 -0.000 3.741) 5.582 0.436 ( 4.591 -0.000 -1.369) 4.791 0.470 ( 6.794 -0.000 -4.044) 7.907 0.527 ( 5.632 -0.000 -0.362) 5.644 0.608 ( -0.830 -0.000 2.630) 2.758 0.696 ( -0.124 -0.000 3.464) 3.466 0.775 ( 4.515 -0.000 -0.057) 4.515 0.917 ( -2.264 0.000 -1.983) 3.009 0.928 ( 0.327 -0.000 5.438) 5.448 0.943 ( -0.694 -0.000 4.777) 4.828 0.955 ( 2.066 0.000 -5.182) 5.579 1.027 ( 1.500 0.000 -2.147) 2.619 1.154 ( 0.195 -0.000 1.290) 1.305 1.171 ( -1.030 -0.000 2.778) 2.962 1.208 ( -2.137 0.000 -1.078) 2.393 1.256 ( -0.210 0.000 -3.506) 3.513 1.262 ( -2.491 0.000 0.987) 2.679 1.349 ( 0.758 0.000 -0.680) 1.018 1.390 ( -0.143 0.000 -0.621) 0.638 1.448 ( -3.668 0.000 0.731) 3.740 1.475 ( -0.745 0.000 -2.805) 2.902 1.571 ( 0.626 -0.000 -0.230) 0.667 1.611 ( -1.757 0.000 -0.643) 1.871 1.637 ( 0.921 -0.000 4.677) 4.767 1.691 ( 1.432 0.000 -1.316) 1.945 1.758 ( -2.184 -0.000 3.599) 4.210 1.835 ( -1.004 0.000 -4.590) 4.699 1.913 ( -1.081 -0.000 2.959) 3.150 1.989 ( 1.910 -0.000 2.970) 3.531 2.018 ( -1.930 0.000 1.075) 2.209 2.024 ( -0.778 0.000 -1.060) 1.315 2.071 ( -1.494 0.000 -1.429) 2.068 2.144 ( -2.021 0.000 -0.000) 2.021 2.180 ( -1.451 -0.000 3.279) 3.585 2.243 ( 2.230 0.000 -4.119) 4.684 2.384 ( -0.414 0.000 -4.288) 4.308 2.455 ( -4.157 0.000 -1.021) 4.280 2.572 ( 2.914 -0.000 2.742) 4.001 2.592 ( 0.428 0.000 -0.866) 0.966 2.624 ( -0.588 -0.000 3.523) 3.572 2.749 ( -0.870 0.000 -8.474) 8.519 2.883 ( 4.422 -0.000 -2.225) 4.950 2.974 ( -1.121 0.000 0.917) 1.448 2.986 ( 1.983 0.000 -4.792) 5.186 3.013 ( 0.018 -0.000 3.210) 3.210 3.146 ( 5.574 -0.000 -2.392) 6.065 3.229 ( 0.197 -0.000 3.249) 3.255 3.239 ( -3.081 0.000 2.314) 3.853 3.332 ( -3.075 0.000 -3.166) 4.413 3.377 ( 2.053 -0.000 4.825) 5.244 3.381 ( 0.506 -0.000 2.450) 2.502 3.525 ( 1.750 -0.000 1.771) 2.490 3.595 ( -0.337 -0.000 1.128) 1.177 3.708 ( 2.755 -0.000 0.267) 2.768 3.766 ( 1.995 -0.000 -0.757) 2.134 3.788 ( -1.193 0.000 -0.322) 1.236 3.842 ( -3.773 0.000 0.909) 3.881 4.328 ( -1.077 -0.000 3.223) 3.398 4.456 ( -2.402 0.000 -6.491) 6.922 5.760 ( 1.091 -0.000 -0.107) 1.096 5.810 ( -0.898 0.000 -0.525) 1.041 5.825 ( 1.510 -0.000 0.376) 1.556 5.890 ( -0.880 0.000 -0.419) 0.975 6.434 ( 0.869 -0.000 3.441) 3.549 6.462 ( 0.115 -0.000 2.630) 2.632 6.540 ( -0.433 0.000 -3.319) 3.347 6.544 ( -0.513 0.000 -3.067) 3.110 6.659 ( 0.412 -0.000 0.597) 0.725 6.662 ( 0.291 0.000 -0.524) 0.600 6.665 ( -0.483 -0.000 0.715) 0.863 6.685 ( -0.041 0.000 -0.603) 0.605 7.051 ( 0.508 -0.000 1.497) 1.581 7.084 ( 0.213 0.000 -1.219) 1.237 7.084 ( -0.892 -0.000 0.891) 1.261 7.109 ( -0.367 0.000 -1.818) 1.855 7.292 ( 0.692 -0.000 0.197) 0.720 7.306 ( 0.841 -0.000 0.356) 0.913 7.321 ( -0.526 0.000 -0.390) 0.655 7.351 ( -1.247 0.000 0.640) 1.402 7.454 ( -0.404 -0.000 0.387) 0.559 7.467 ( 0.044 0.000 -1.327) 1.328 7.518 ( 0.593 -0.000 -0.352) 0.689 7.526 ( -0.286 -0.000 0.982) 1.022 ======================= Grid point 3 (3/42) ======================= q-point: ( 0.18 0.15 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 2.883 5.885 1.941) 6.835 0.307 ( 3.134 5.489 5.006) 8.063 0.400 ( 4.218 0.534 0.716) 4.311 0.434 ( -0.853 3.809 1.428) 4.157 0.488 ( 2.526 5.098 -2.880) 6.377 0.603 ( 0.588 -0.101 2.975) 3.034 0.684 ( 1.259 2.016 4.864) 5.413 0.704 ( 6.126 4.524 1.753) 7.815 0.835 ( 2.998 -0.695 0.176) 3.082 0.916 ( 1.624 0.613 -2.489) 3.034 0.985 ( -2.292 0.806 0.157) 2.434 1.029 ( -0.634 1.005 -1.169) 1.667 1.080 ( -3.947 1.827 6.071) 7.468 1.143 ( 0.268 1.412 1.119) 1.821 1.198 ( -2.127 -0.859 0.166) 2.300 1.226 ( -0.424 0.505 -1.354) 1.506 1.239 ( 2.741 0.138 -3.190) 4.208 1.313 ( -2.067 -0.157 2.178) 3.007 1.342 ( -0.205 -1.367 -0.342) 1.424 1.374 ( 0.002 -0.055 -1.473) 1.474 1.454 ( -2.145 -3.052 2.015) 4.240 1.510 ( -0.019 -1.190 -0.778) 1.422 1.564 ( -0.705 -1.645 0.245) 1.806 1.603 ( 0.797 -0.529 3.336) 3.471 1.621 ( -1.947 -2.235 1.418) 3.285 1.667 ( 0.492 -0.811 -6.438) 6.508 1.797 ( -1.270 0.944 -2.045) 2.586 1.888 ( 1.571 2.520 3.323) 4.456 1.924 ( -1.148 -1.012 2.379) 2.829 1.949 ( -0.482 0.344 1.885) 1.976 1.996 ( 0.618 -1.677 1.091) 2.094 2.084 ( -1.622 1.195 -2.979) 3.596 2.139 ( -4.592 0.098 -4.323) 6.308 2.207 ( -0.227 -0.226 -3.527) 3.542 2.225 ( -3.575 -1.129 6.297) 7.328 2.235 ( 0.493 5.190 1.732) 5.493 2.344 ( 1.367 -2.444 -4.534) 5.329 2.492 ( 4.100 -1.152 0.022) 4.259 2.525 ( -2.437 1.546 -0.862) 3.012 2.603 ( 0.368 -0.480 -1.188) 1.334 2.634 ( -1.673 -0.343 -2.601) 3.112 2.755 ( -0.885 -1.117 -6.887) 7.033 2.834 ( 2.728 0.801 -1.571) 3.249 2.896 ( 5.297 0.398 -4.997) 7.293 2.980 ( -0.454 0.455 0.602) 0.880 3.034 ( 0.430 2.652 1.599) 3.126 3.085 ( 1.510 0.707 -0.593) 1.770 3.139 ( 3.668 -3.390 2.121) 5.427 3.312 ( -0.480 3.507 7.458) 8.256 3.360 ( 0.562 2.681 2.793) 3.912 3.405 ( -3.784 -0.659 5.178) 6.447 3.446 ( -2.439 0.826 -1.358) 2.911 3.495 ( -0.362 -2.228 -1.929) 2.969 3.564 ( -0.104 -0.955 0.992) 1.381 3.666 ( 2.783 -1.153 0.224) 3.021 3.707 ( 1.575 0.741 -0.850) 1.937 3.822 ( -0.031 0.690 -0.222) 0.725 3.883 ( -2.850 -3.184 1.253) 4.454 4.355 ( -1.406 0.236 3.344) 3.636 4.449 ( 0.593 -1.309 -4.640) 4.858 5.750 ( 0.591 0.789 -0.284) 1.026 5.808 ( 0.783 0.940 0.016) 1.224 5.820 ( -0.382 -0.537 -0.757) 1.004 5.890 ( -0.270 -1.141 0.069) 1.174 6.423 ( 0.499 0.334 3.307) 3.361 6.462 ( 0.023 0.161 2.376) 2.382 6.542 ( -0.357 -0.733 -2.911) 3.023 6.547 ( -0.150 -0.351 -3.077) 3.101 6.651 ( 0.337 -0.028 0.661) 0.742 6.659 ( 0.062 0.002 -0.551) 0.555 6.675 ( -0.259 0.084 0.634) 0.690 6.684 ( 0.166 0.144 -0.546) 0.589 7.044 ( 0.253 -0.024 1.364) 1.387 7.077 ( -0.097 -0.458 -1.052) 1.151 7.096 ( -0.424 -0.315 0.319) 0.617 7.101 ( 0.450 -0.285 -0.829) 0.985 7.304 ( 0.382 1.516 0.255) 1.584 7.322 ( -0.060 3.279 -0.372) 3.301 7.345 ( -0.297 1.572 -0.319) 1.631 7.383 ( -0.846 1.080 0.877) 1.628 7.446 ( -0.004 -1.669 -0.792) 1.848 7.455 ( -0.223 -1.069 -0.608) 1.250 7.491 ( 0.352 -1.885 -0.317) 1.944 7.512 ( -0.157 -1.966 1.213) 2.316 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.18 -0.52 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.759 2.799 -1.762) 3.393 0.418 ( -0.743 1.112 -0.440) 1.408 0.499 ( -5.182 -1.922 -1.666) 5.772 0.517 ( 5.030 -1.482 -0.468) 5.265 0.570 ( -0.114 0.881 0.891) 1.258 0.593 ( -0.595 -0.095 2.106) 2.191 0.703 ( -0.984 0.920 -3.732) 3.967 0.821 ( 2.096 1.041 4.549) 5.116 0.856 ( 1.511 2.115 -4.525) 5.219 0.942 ( -2.555 -0.412 1.643) 3.066 1.018 ( 0.114 2.058 3.630) 4.174 1.019 ( -2.548 0.154 3.926) 4.683 1.098 ( -3.865 0.255 -3.121) 4.974 1.119 ( 0.863 -0.669 -2.064) 2.335 1.154 ( 0.366 0.390 0.196) 0.570 1.166 ( 1.699 0.333 1.941) 2.601 1.229 ( 1.133 0.021 -0.292) 1.170 1.273 ( -1.305 1.209 1.941) 2.633 1.329 ( 2.199 -1.879 -1.074) 3.085 1.356 ( -1.522 -2.526 1.523) 3.319 1.407 ( -0.638 1.260 -2.828) 3.161 1.474 ( 0.931 0.490 2.762) 2.955 1.555 ( 0.905 -3.547 -5.255) 6.405 1.596 ( 0.702 1.925 -1.252) 2.401 1.677 ( -1.728 0.703 1.868) 2.640 1.692 ( 0.019 -3.868 3.517) 5.228 1.767 ( -0.843 3.756 -1.219) 4.038 1.831 ( -0.176 2.889 2.035) 3.538 1.922 ( -0.088 0.673 -2.819) 2.900 1.958 ( 1.825 -0.640 -2.932) 3.513 2.010 ( -1.141 -2.942 1.865) 3.666 2.021 ( -0.159 1.069 -0.270) 1.114 2.059 ( -1.759 0.738 -1.905) 2.696 2.154 ( -0.141 -1.344 -2.595) 2.926 2.180 ( 2.184 2.616 5.073) 6.111 2.248 ( 0.282 -1.315 4.454) 4.652 2.361 ( -0.803 -0.253 -1.699) 1.896 2.406 ( 2.106 2.374 0.946) 3.312 2.591 ( 0.224 -1.714 -4.620) 4.932 2.600 ( -0.068 -1.982 -4.320) 4.753 2.637 ( -0.620 2.674 -0.812) 2.863 2.737 ( 1.819 1.967 6.858) 7.363 2.925 ( 2.959 -0.666 -1.921) 3.590 2.949 ( -0.265 -1.461 -0.081) 1.487 2.996 ( -0.717 1.946 0.615) 2.164 3.010 ( 0.045 0.201 1.433) 1.448 3.150 ( 2.381 -1.488 -3.247) 4.293 3.224 ( 2.494 1.669 -4.594) 5.487 3.262 ( -4.190 -0.230 7.006) 8.166 3.299 ( -0.608 1.916 2.381) 3.116 3.407 ( -0.894 -0.448 -2.124) 2.348 3.459 ( -2.126 1.783 2.337) 3.628 3.537 ( 0.966 -3.868 -1.447) 4.241 3.551 ( -2.310 -2.852 -0.954) 3.792 3.731 ( -1.386 -1.540 -1.885) 2.801 3.761 ( 0.799 -0.288 0.538) 1.005 3.791 ( -0.716 1.113 -0.927) 1.616 3.820 ( 1.240 1.644 1.945) 2.833 4.318 ( -0.310 -0.238 -3.294) 3.317 4.397 ( 1.332 -1.105 3.732) 4.114 5.783 ( -0.876 0.100 -0.276) 0.924 5.790 ( 1.194 0.168 0.349) 1.255 5.854 ( -1.288 -0.123 -0.423) 1.361 5.865 ( 1.217 -0.234 0.561) 1.360 6.451 ( -0.733 -0.083 -3.226) 3.309 6.465 ( -0.184 -0.009 -2.962) 2.967 6.527 ( 0.497 -0.267 3.410) 3.457 6.536 ( 0.391 0.095 3.290) 3.314 6.658 ( 0.381 0.180 -0.785) 0.891 6.665 ( -0.088 0.112 -0.572) 0.590 6.673 ( -0.560 0.160 0.407) 0.710 6.680 ( 0.358 -0.025 0.591) 0.692 7.058 ( -0.197 -0.361 -1.195) 1.264 7.068 ( 0.271 0.027 -1.496) 1.521 7.082 ( -0.035 -0.589 0.935) 1.106 7.100 ( 0.284 0.159 1.377) 1.414 7.325 ( -0.112 1.908 -0.037) 1.912 7.327 ( -0.105 1.760 0.100) 1.766 7.343 ( -0.640 1.795 -0.115) 1.910 7.345 ( 0.556 1.775 -0.014) 1.860 7.434 ( 0.408 -1.356 -0.698) 1.579 7.452 ( 0.010 -1.477 0.927) 1.744 7.501 ( 0.349 -1.931 -0.511) 2.028 7.511 ( -0.628 -2.039 0.404) 2.172 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.18 -0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( -5.629 7.344 0.000) 9.253 0.237 ( -4.931 5.653 0.000) 7.501 0.372 ( 2.556 6.033 -0.000) 6.553 0.422 ( -2.583 -0.588 0.000) 2.649 0.520 ( -4.691 9.421 0.000) 10.524 0.543 ( -0.913 3.685 0.000) 3.796 0.621 ( -4.936 0.890 0.000) 5.016 0.778 ( -7.027 5.063 0.000) 8.661 0.835 ( -2.190 1.446 0.000) 2.625 0.898 ( -2.560 -2.020 0.000) 3.261 0.920 ( 3.649 0.357 -0.000) 3.666 1.068 ( 0.599 0.378 -0.000) 0.709 1.079 ( 1.415 0.527 -0.000) 1.510 1.116 ( 1.274 3.409 -0.000) 3.640 1.192 ( 3.108 -0.910 -0.000) 3.238 1.222 ( 1.537 1.143 -0.000) 1.915 1.301 ( -1.037 0.453 0.000) 1.132 1.312 ( -0.683 0.944 0.000) 1.166 1.319 ( 0.800 -2.604 -0.000) 2.724 1.407 ( 0.571 0.631 -0.000) 0.850 1.421 ( 1.552 -5.845 -0.000) 6.047 1.498 ( -1.561 -4.911 0.000) 5.153 1.540 ( 2.657 -3.662 -0.000) 4.524 1.568 ( 0.536 -0.924 -0.000) 1.068 1.636 ( -1.123 2.443 0.000) 2.689 1.721 ( 2.225 2.959 -0.000) 3.702 1.808 ( -1.164 0.863 0.000) 1.450 1.871 ( 0.958 3.972 -0.000) 4.086 1.920 ( 2.296 -2.245 -0.000) 3.211 1.922 ( -0.866 -0.280 0.000) 0.910 1.983 ( 0.359 -3.094 -0.000) 3.115 2.102 ( -0.058 -1.722 -0.000) 1.723 2.143 ( 0.881 1.704 -0.000) 1.918 2.165 ( 3.077 -0.309 -0.000) 3.093 2.248 ( -1.215 -0.181 0.000) 1.228 2.257 ( 6.126 4.919 -0.000) 7.856 2.432 ( -3.200 -1.624 0.000) 3.589 2.470 ( 0.653 -2.142 -0.000) 2.239 2.544 ( 2.193 0.174 -0.000) 2.200 2.580 ( 2.346 -1.658 -0.000) 2.873 2.685 ( 2.434 2.177 -0.000) 3.266 2.822 ( -4.763 -2.682 0.000) 5.466 2.854 ( -2.367 -4.556 0.000) 5.134 2.939 ( 0.619 3.222 -0.000) 3.281 3.011 ( -1.478 2.793 0.000) 3.160 3.056 ( 1.106 -0.512 -0.000) 1.219 3.071 ( -1.677 1.373 0.000) 2.167 3.118 ( -1.135 -1.133 0.000) 1.603 3.187 ( -5.173 1.995 0.000) 5.544 3.322 ( 0.240 2.839 0.000) 2.849 3.337 ( 2.203 2.093 -0.000) 3.039 3.451 ( 0.701 0.844 -0.000) 1.097 3.527 ( -1.086 -3.553 0.000) 3.715 3.565 ( 2.602 1.066 -0.000) 2.812 3.659 ( -2.317 -3.659 0.000) 4.331 3.728 ( 0.371 2.783 -0.000) 2.808 3.824 ( -0.425 0.944 0.000) 1.035 3.848 ( 1.406 -1.265 -0.000) 1.892 4.315 ( 1.151 0.145 -0.000) 1.160 4.513 ( -1.851 -4.868 0.000) 5.208 5.754 ( -0.479 0.608 0.000) 0.774 5.808 ( -0.670 1.047 0.000) 1.244 5.831 ( 0.804 -0.658 -0.000) 1.039 5.890 ( 0.082 -1.111 -0.000) 1.114 6.386 ( -0.397 0.375 0.000) 0.546 6.435 ( 0.074 0.170 -0.000) 0.185 6.571 ( -0.128 -0.499 0.000) 0.515 6.585 ( 0.154 -0.196 -0.000) 0.249 6.644 ( -0.349 -0.149 0.000) 0.379 6.663 ( 0.145 0.008 -0.000) 0.145 6.664 ( -0.137 0.153 0.000) 0.206 6.692 ( -0.128 0.220 0.000) 0.255 7.028 ( -0.211 -0.020 0.000) 0.212 7.081 ( 0.572 -0.657 -0.000) 0.871 7.096 ( 0.084 -0.407 -0.000) 0.416 7.114 ( -0.950 -1.020 0.000) 1.393 7.300 ( -0.406 1.269 0.000) 1.333 7.339 ( 1.118 3.425 -0.000) 3.603 7.350 ( 0.165 1.701 0.000) 1.709 7.363 ( 0.476 1.397 -0.000) 1.476 7.450 ( 0.407 -1.176 -0.000) 1.245 7.474 ( 0.109 -1.759 -0.000) 1.762 7.489 ( -0.113 -1.741 -0.000) 1.744 7.496 ( -0.316 -1.891 0.000) 1.917 ======================= Grid point 6 (6/42) ======================= q-point: ( 0.37 0.30 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 0.964 0.987 1.560) 2.082 0.405 ( 1.006 -0.998 0.691) 1.577 0.507 ( 0.536 1.509 -2.376) 2.865 0.527 ( 0.020 -0.444 -3.055) 3.087 0.568 ( 1.728 1.086 0.931) 2.243 0.595 ( 0.307 -0.211 3.034) 3.057 0.702 ( 1.183 -0.379 -1.804) 2.190 0.789 ( 1.851 0.597 4.175) 4.606 0.892 ( 0.245 1.307 -0.862) 1.585 0.955 ( 0.972 -1.163 3.915) 4.198 1.024 ( -4.231 0.942 -0.136) 4.336 1.070 ( -0.196 -0.250 -2.813) 2.831 1.091 ( 0.082 1.232 0.523) 1.341 1.122 ( -0.450 -1.797 2.461) 3.080 1.151 ( -1.489 -0.691 -1.285) 2.085 1.206 ( -0.257 1.942 1.484) 2.458 1.217 ( 0.493 -0.325 0.075) 0.595 1.294 ( -0.571 -0.965 1.502) 1.875 1.334 ( -1.935 0.522 -3.670) 4.182 1.385 ( -1.121 1.184 -0.042) 1.631 1.433 ( -1.250 -0.917 -1.874) 2.432 1.461 ( 0.019 -1.670 -4.460) 4.762 1.486 ( 1.110 0.290 0.990) 1.515 1.591 ( -0.448 -2.401 5.061) 5.620 1.614 ( 1.054 0.754 -0.330) 1.337 1.697 ( 1.695 -0.839 3.349) 3.846 1.815 ( 0.826 2.926 -0.972) 3.192 1.891 ( 1.844 -0.608 1.908) 2.722 1.934 ( -0.985 -0.335 -2.587) 2.788 1.946 ( -1.535 0.138 -4.964) 5.198 2.000 ( -1.132 -1.175 2.483) 2.971 2.053 ( -3.279 -0.550 -4.631) 5.701 2.110 ( 0.622 -0.735 0.518) 1.093 2.119 ( -0.882 2.883 4.583) 5.485 2.175 ( -1.921 -1.086 4.823) 5.304 2.240 ( -1.886 -0.563 3.087) 3.661 2.407 ( 1.268 2.021 -8.093) 8.437 2.453 ( 0.240 4.187 -0.474) 4.220 2.520 ( 1.261 -1.536 -3.413) 3.949 2.566 ( -1.581 -2.739 -4.312) 5.348 2.665 ( 2.823 1.718 3.700) 4.961 2.723 ( 3.368 1.816 6.330) 7.397 2.861 ( 0.983 -1.226 -3.386) 3.733 2.937 ( 2.019 1.878 1.759) 3.271 3.020 ( -0.042 -0.160 -0.761) 0.779 3.028 ( 0.787 1.715 0.736) 2.026 3.105 ( 0.850 0.878 -2.700) 2.964 3.213 ( 0.936 -0.775 -2.250) 2.557 3.296 ( -0.292 -0.270 0.802) 0.895 3.370 ( -1.823 0.298 1.516) 2.390 3.408 ( -0.758 1.057 -2.420) 2.747 3.453 ( -0.840 -2.923 0.600) 3.100 3.495 ( -0.729 -0.305 3.566) 3.653 3.525 ( -1.244 -3.060 1.780) 3.752 3.740 ( -0.141 -1.393 -1.370) 1.959 3.747 ( 0.580 -0.412 0.602) 0.932 3.796 ( 1.133 0.690 -0.975) 1.647 3.824 ( 0.226 0.722 0.955) 1.218 4.331 ( -1.497 -0.175 -3.202) 3.539 4.395 ( -1.773 0.135 2.815) 3.330 5.781 ( 0.649 1.008 0.233) 1.221 5.789 ( -0.138 -0.580 -0.393) 0.714 5.848 ( 0.798 0.776 0.350) 1.167 5.860 ( -0.373 -1.025 -0.169) 1.104 6.450 ( 0.130 -0.565 -3.119) 3.172 6.469 ( -0.278 -0.207 -2.868) 2.889 6.518 ( 0.295 0.301 3.395) 3.421 6.535 ( 0.098 0.305 3.123) 3.140 6.654 ( 0.385 0.190 -0.660) 0.788 6.669 ( 0.068 0.094 -0.442) 0.457 6.671 ( 0.256 -0.082 0.170) 0.318 6.685 ( -0.370 0.065 0.552) 0.668 7.050 ( 0.304 -0.104 -1.192) 1.234 7.066 ( 0.003 -0.206 -0.292) 0.358 7.080 ( -0.479 -0.047 -0.153) 0.505 7.100 ( 0.133 0.085 1.039) 1.050 7.359 ( 0.378 2.536 0.451) 2.604 7.375 ( -0.399 2.746 -0.125) 2.778 7.387 ( 0.137 2.221 0.055) 2.226 7.392 ( 0.347 -1.265 -0.611) 1.447 7.401 ( -0.691 2.138 -0.420) 2.286 7.420 ( -0.146 -1.971 0.291) 1.997 7.450 ( 0.229 -2.789 0.044) 2.799 7.471 ( -0.529 -3.437 0.456) 3.507 ======================= Grid point 7 (7/42) ======================= q-point: ( 0.37 -0.37 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -1.908 1.431 0.000) 2.385 0.423 ( -0.763 4.368 0.000) 4.434 0.448 ( -0.526 3.239 0.000) 3.281 0.471 ( -2.860 -0.908 0.000) 3.001 0.563 ( -0.314 -0.120 0.000) 0.336 0.603 ( -0.067 1.236 0.000) 1.238 0.703 ( 0.018 2.212 0.000) 2.212 0.862 ( -1.244 -2.429 0.000) 2.729 0.938 ( -0.766 1.616 0.000) 1.788 0.949 ( -6.090 0.741 0.000) 6.135 1.029 ( -4.205 1.977 0.000) 4.646 1.047 ( 3.330 0.971 -0.000) 3.468 1.059 ( 2.122 0.443 -0.000) 2.167 1.099 ( 4.047 0.051 -0.000) 4.047 1.149 ( 1.817 2.646 -0.000) 3.210 1.212 ( 1.917 -2.792 -0.000) 3.387 1.241 ( 0.261 2.075 -0.000) 2.091 1.303 ( 1.422 -2.466 -0.000) 2.847 1.319 ( -1.468 -2.201 0.000) 2.646 1.338 ( 0.361 2.647 -0.000) 2.672 1.420 ( 0.232 -1.533 -0.000) 1.550 1.441 ( 1.761 -1.564 -0.000) 2.355 1.460 ( -2.257 -0.339 0.000) 2.282 1.596 ( -1.928 2.238 0.000) 2.954 1.700 ( -2.230 1.152 0.000) 2.510 1.723 ( 1.448 -0.345 -0.000) 1.489 1.808 ( 1.332 0.630 -0.000) 1.473 1.824 ( 0.914 -0.638 -0.000) 1.115 1.924 ( 1.372 0.772 -0.000) 1.575 1.926 ( -1.067 -1.269 0.000) 1.658 1.993 ( -1.043 1.762 0.000) 2.048 2.057 ( 4.545 -0.853 -0.000) 4.624 2.073 ( -0.186 -1.300 0.000) 1.314 2.188 ( -0.216 3.794 0.000) 3.800 2.261 ( -0.947 -1.282 0.000) 1.594 2.279 ( 0.153 1.901 0.000) 1.907 2.393 ( 1.669 -2.764 -0.000) 3.229 2.412 ( 0.274 -2.875 -0.000) 2.888 2.488 ( 2.518 -2.223 -0.000) 3.358 2.497 ( 1.818 -0.511 -0.000) 1.888 2.730 ( -0.179 4.760 0.000) 4.764 2.832 ( -1.884 -4.466 0.000) 4.847 2.845 ( -2.299 -1.806 0.000) 2.923 2.973 ( -0.670 0.356 0.000) 0.759 3.037 ( 0.116 -0.250 -0.000) 0.275 3.068 ( -0.621 -1.022 0.000) 1.195 3.080 ( 2.359 2.030 -0.000) 3.112 3.129 ( -4.156 -2.510 0.000) 4.855 3.296 ( -0.647 2.706 0.000) 2.782 3.323 ( -4.202 2.425 0.000) 4.852 3.410 ( -0.371 -0.378 0.000) 0.530 3.452 ( 2.337 -1.925 -0.000) 3.028 3.518 ( 4.834 1.453 -0.000) 5.047 3.518 ( -1.243 2.443 0.000) 2.741 3.651 ( -1.156 0.537 0.000) 1.275 3.765 ( -1.036 0.655 0.000) 1.226 3.793 ( 1.394 -1.254 -0.000) 1.875 3.855 ( -1.309 0.140 0.000) 1.316 4.294 ( 1.087 0.108 -0.000) 1.093 4.444 ( 2.029 -1.883 -0.000) 2.768 5.775 ( -0.368 0.562 0.000) 0.672 5.804 ( 0.215 -0.930 -0.000) 0.955 5.840 ( -0.355 0.957 0.000) 1.021 5.869 ( -0.138 -0.989 0.000) 0.998 6.404 ( -0.535 0.469 0.000) 0.712 6.435 ( 0.308 0.105 -0.000) 0.326 6.565 ( -0.142 -0.384 0.000) 0.409 6.579 ( -0.024 -0.247 -0.000) 0.248 6.647 ( -0.181 -0.067 0.000) 0.193 6.660 ( 0.079 -0.053 -0.000) 0.096 6.673 ( -0.401 0.245 0.000) 0.470 6.693 ( 0.267 -0.010 -0.000) 0.267 7.034 ( -0.381 0.017 0.000) 0.382 7.058 ( 0.670 -0.324 -0.000) 0.744 7.085 ( 0.169 -0.346 -0.000) 0.385 7.115 ( -0.264 -0.205 0.000) 0.334 7.342 ( -0.641 2.090 0.000) 2.186 7.377 ( 0.376 2.301 -0.000) 2.332 7.388 ( 0.163 2.208 0.000) 2.214 7.400 ( 0.590 3.072 -0.000) 3.128 7.412 ( 0.512 -1.628 -0.000) 1.707 7.431 ( 0.121 -2.031 -0.000) 2.035 7.449 ( 0.025 -2.564 -0.000) 2.564 7.456 ( -0.404 -3.114 0.000) 3.140 ======================= Grid point 8 (8/42) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 3.077 2.981) 4.284 0.373 ( 0.000 4.640 6.992) 8.392 0.400 ( -0.000 2.652 -1.813) 3.212 0.501 ( 0.000 2.221 -0.259) 2.237 0.541 ( -0.000 2.272 -2.576) 3.435 0.596 ( -0.000 -1.372 -8.138) 8.253 0.673 ( 0.000 2.505 2.521) 3.554 0.769 ( -0.000 -2.890 -2.172) 3.615 0.828 ( 0.000 7.935 7.395) 10.846 0.917 ( 0.000 1.163 1.605) 1.982 1.036 ( -0.000 2.114 -3.203) 3.838 1.037 ( 0.000 -1.003 2.620) 2.806 1.143 ( 0.000 1.993 5.379) 5.736 1.177 ( -0.000 0.995 -1.284) 1.624 1.203 ( -0.000 0.415 -4.577) 4.596 1.233 ( -0.000 2.466 -1.602) 2.941 1.261 ( -0.000 1.829 -0.712) 1.963 1.283 ( 0.000 -4.133 2.033) 4.606 1.333 ( -0.000 -0.999 0.140) 1.009 1.357 ( -0.000 -1.354 -1.302) 1.878 1.435 ( 0.000 -0.915 4.694) 4.783 1.457 ( 0.000 -1.300 2.497) 2.815 1.563 ( 0.000 -2.662 4.212) 4.983 1.571 ( -0.000 0.687 -1.019) 1.229 1.611 ( -0.000 -1.388 -1.745) 2.230 1.657 ( -0.000 0.293 -7.384) 7.390 1.830 ( -0.000 1.282 -4.576) 4.752 1.851 ( -0.000 -3.165 -0.052) 3.165 1.944 ( 0.000 -0.693 2.250) 2.355 1.963 ( 0.000 0.829 0.121) 0.837 1.984 ( 0.000 2.542 7.858) 8.258 2.106 ( -0.000 -0.116 -2.897) 2.900 2.148 ( -0.000 -2.304 -2.280) 3.241 2.218 ( 0.000 -2.915 4.196) 5.109 2.252 ( -0.000 2.373 -0.414) 2.409 2.298 ( 0.000 -0.606 0.157) 0.626 2.304 ( -0.000 2.065 -2.213) 3.027 2.413 ( -0.000 -1.414 -2.837) 3.170 2.566 ( 0.000 -1.833 0.719) 1.969 2.607 ( 0.000 1.901 1.711) 2.558 2.631 ( -0.000 -1.468 -5.842) 6.023 2.727 ( -0.000 -3.230 -2.665) 4.188 2.797 ( 0.000 -2.231 5.582) 6.011 2.857 ( -0.000 2.167 -6.075) 6.449 3.032 ( -0.000 3.354 -1.761) 3.789 3.038 ( -0.000 -3.173 0.354) 3.193 3.082 ( 0.000 1.582 -0.144) 1.588 3.085 ( -0.000 1.660 -1.939) 2.553 3.330 ( 0.000 -0.120 8.402) 8.403 3.426 ( 0.000 -0.868 5.652) 5.718 3.440 ( -0.000 -0.867 -2.767) 2.900 3.477 ( -0.000 0.245 -0.111) 0.269 3.479 ( 0.000 6.915 3.069) 7.566 3.588 ( 0.000 -4.203 1.602) 4.498 3.602 ( -0.000 2.220 -1.359) 2.603 3.695 ( -0.000 0.165 -6.400) 6.402 3.829 ( 0.000 0.451 0.220) 0.502 3.848 ( 0.000 -2.489 1.022) 2.690 4.375 ( 0.000 0.102 3.651) 3.652 4.443 ( -0.000 0.438 -2.780) 2.814 5.766 ( 0.000 1.353 0.020) 1.353 5.801 ( -0.000 -1.770 -0.533) 1.849 5.830 ( 0.000 1.980 -0.209) 1.991 5.863 ( -0.000 -1.931 0.079) 1.932 6.429 ( 0.000 0.785 3.095) 3.193 6.466 ( 0.000 0.277 2.017) 2.036 6.527 ( -0.000 -0.970 -2.563) 2.740 6.543 ( -0.000 -0.388 -2.868) 2.894 6.647 ( 0.000 -0.038 0.669) 0.670 6.660 ( -0.000 0.144 -0.599) 0.616 6.675 ( 0.000 -0.234 0.929) 0.958 6.687 ( -0.000 0.320 -0.732) 0.799 7.040 ( 0.000 -0.018 1.424) 1.424 7.073 ( -0.000 -0.281 -1.166) 1.199 7.092 ( 0.000 0.042 0.044) 0.061 7.095 ( 0.000 -0.284 0.072) 0.293 7.337 ( 0.000 2.404 0.612) 2.481 7.384 ( 0.000 2.610 -0.079) 2.611 7.390 ( 0.000 3.026 -0.357) 3.047 7.403 ( -0.000 -2.799 -1.015) 2.978 7.422 ( 0.000 2.710 0.123) 2.713 7.432 ( -0.000 -1.918 -0.240) 1.933 7.442 ( -0.000 -3.050 -0.176) 3.055 7.467 ( 0.000 -2.835 0.846) 2.958 ======================= Grid point 9 (9/42) ======================= q-point: (-0.45 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 1.579 2.439 -0.000) 2.905 0.433 ( 0.318 -1.166 -0.000) 1.208 0.465 ( 0.741 -1.341 -0.000) 1.533 0.481 ( -0.238 0.455 0.000) 0.513 0.583 ( 0.289 -0.519 -0.000) 0.594 0.609 ( 0.352 -0.563 -0.000) 0.664 0.713 ( 1.313 -0.063 -0.000) 1.314 0.844 ( -2.981 -4.669 0.000) 5.540 0.963 ( 0.117 -1.139 -0.000) 1.145 1.017 ( 2.262 3.582 -0.000) 4.236 1.018 ( -1.583 0.361 0.000) 1.624 1.021 ( -0.533 -0.888 0.000) 1.036 1.054 ( 1.768 1.103 -0.000) 2.084 1.084 ( 0.677 0.095 -0.000) 0.684 1.144 ( 1.388 0.565 -0.000) 1.498 1.183 ( -1.310 -1.144 0.000) 1.739 1.233 ( -0.482 0.366 0.000) 0.605 1.297 ( 0.973 1.194 -0.000) 1.541 1.309 ( -1.861 -1.969 0.000) 2.710 1.359 ( 2.175 1.217 -0.000) 2.492 1.400 ( -1.670 -1.473 0.000) 2.226 1.423 ( -0.383 1.791 0.000) 1.832 1.490 ( 0.739 0.806 -0.000) 1.094 1.640 ( 2.521 -2.663 -0.000) 3.667 1.693 ( -1.827 2.498 0.000) 3.095 1.731 ( 0.256 -1.550 -0.000) 1.571 1.792 ( -0.111 -1.606 -0.000) 1.610 1.829 ( 1.409 1.530 -0.000) 2.080 1.896 ( -1.170 -0.777 0.000) 1.405 1.937 ( 0.006 1.508 0.000) 1.508 1.994 ( -1.056 -1.444 0.000) 1.789 2.020 ( 1.742 0.357 -0.000) 1.778 2.074 ( -0.168 1.054 0.000) 1.067 2.183 ( -0.521 -5.715 -0.000) 5.739 2.276 ( 0.273 1.943 -0.000) 1.963 2.281 ( -0.084 -2.475 -0.000) 2.477 2.369 ( -0.641 2.065 0.000) 2.162 2.397 ( -0.927 2.530 0.000) 2.694 2.451 ( -1.162 0.327 0.000) 1.207 2.484 ( 0.451 1.641 -0.000) 1.702 2.732 ( 0.102 -6.079 -0.000) 6.080 2.846 ( -0.050 5.652 0.000) 5.652 2.856 ( -1.241 -1.170 0.000) 1.706 2.964 ( -1.763 -3.292 0.000) 3.734 3.036 ( -0.069 0.122 0.000) 0.140 3.050 ( 0.225 0.450 -0.000) 0.503 3.087 ( 0.913 1.480 -0.000) 1.739 3.166 ( -2.257 -1.272 0.000) 2.591 3.330 ( 2.372 -1.763 -0.000) 2.955 3.389 ( 1.511 -0.774 -0.000) 1.698 3.393 ( -2.341 -0.165 0.000) 2.347 3.436 ( 1.329 3.711 -0.000) 3.942 3.462 ( 1.426 1.861 -0.000) 2.345 3.535 ( 0.401 -1.162 -0.000) 1.229 3.667 ( 1.108 1.067 -0.000) 1.538 3.771 ( -0.698 -0.016 0.000) 0.698 3.785 ( 0.704 0.007 -0.000) 0.704 3.869 ( -0.519 -0.847 0.000) 0.993 4.284 ( 0.036 -0.048 -0.000) 0.060 4.413 ( -0.664 0.945 0.000) 1.155 5.781 ( 0.273 -0.043 -0.000) 0.276 5.797 ( -0.545 -0.128 0.000) 0.560 5.848 ( 0.513 0.051 -0.000) 0.516 5.866 ( -0.434 0.183 0.000) 0.471 6.414 ( 0.365 0.018 -0.000) 0.365 6.430 ( -0.026 0.045 0.000) 0.052 6.565 ( -0.139 0.090 0.000) 0.166 6.578 ( -0.167 -0.057 0.000) 0.177 6.648 ( -0.079 -0.067 0.000) 0.103 6.659 ( -0.049 -0.057 0.000) 0.076 6.682 ( 0.439 -0.189 -0.000) 0.478 6.686 ( -0.377 0.098 0.000) 0.389 7.040 ( 0.118 0.127 -0.000) 0.174 7.049 ( -0.145 0.069 0.000) 0.160 7.083 ( -0.063 0.296 0.000) 0.302 7.116 ( -0.104 -0.015 0.000) 0.106 7.355 ( 0.731 -1.870 -0.000) 2.007 7.372 ( -0.101 -2.538 -0.000) 2.540 7.386 ( 0.044 -1.818 -0.000) 1.819 7.393 ( -0.252 -2.992 -0.000) 3.003 7.399 ( -0.812 0.946 0.000) 1.247 7.428 ( -0.209 1.926 0.000) 1.938 7.450 ( 0.109 2.768 0.000) 2.770 7.465 ( 0.551 3.346 -0.000) 3.391 ======================= Grid point 10 (10/42) ======================= q-point: (-0.45 -0.22 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -0.486 -0.726 -0.023) 0.874 0.385 ( -0.298 -1.315 -0.665) 1.503 0.498 ( -0.600 -0.726 0.870) 1.282 0.512 ( -1.197 1.642 1.588) 2.579 0.534 ( -1.264 -2.532 -1.103) 3.038 0.569 ( -2.308 -3.180 -5.845) 7.043 0.697 ( 1.085 2.092 2.483) 3.423 0.760 ( -1.701 -0.529 -4.546) 4.883 0.892 ( 0.380 0.879 3.646) 3.770 0.944 ( -0.332 0.442 -3.119) 3.168 1.034 ( -2.882 -2.169 -0.367) 3.625 1.060 ( 0.919 0.109 -1.786) 2.012 1.126 ( 2.979 -1.821 2.417) 4.247 1.174 ( 2.279 -0.151 -2.323) 3.258 1.176 ( 0.908 1.176 -0.388) 1.535 1.215 ( 0.819 -1.966 2.328) 3.155 1.228 ( 1.972 1.995 -1.423) 3.146 1.309 ( 0.643 1.505 -1.697) 2.358 1.343 ( -0.597 0.437 2.451) 2.560 1.378 ( -1.652 0.026 -2.033) 2.620 1.443 ( -0.419 2.023 1.944) 2.836 1.458 ( -0.270 0.942 4.913) 5.009 1.495 ( 2.013 -1.448 1.580) 2.940 1.596 ( -0.336 -1.145 -1.416) 1.852 1.606 ( 0.207 2.620 -2.259) 3.465 1.674 ( -0.130 1.906 -4.558) 4.942 1.799 ( -1.090 -3.215 -0.212) 3.402 1.868 ( -0.727 1.813 -1.571) 2.506 1.942 ( 0.520 0.599 1.145) 1.393 1.978 ( 0.845 0.437 5.604) 5.684 2.010 ( 0.558 1.818 -0.614) 1.999 2.081 ( 0.489 0.184 -0.669) 0.849 2.126 ( 0.305 -1.092 -2.204) 2.479 2.151 ( 2.743 -1.763 1.752) 3.701 2.227 ( 3.311 0.005 -4.484) 5.574 2.272 ( 1.150 -0.929 1.013) 1.792 2.364 ( -2.370 0.638 5.561) 6.079 2.444 ( -2.372 -0.039 -2.422) 3.391 2.503 ( 0.604 -3.048 3.410) 4.613 2.599 ( 1.697 0.515 4.623) 4.952 2.624 ( -0.916 -0.149 -3.029) 3.168 2.673 ( -1.470 -2.748 -5.006) 5.897 2.804 ( -4.718 -2.147 4.458) 6.837 2.899 ( -1.885 -1.247 -1.118) 2.522 2.992 ( -0.819 -2.221 0.322) 2.389 3.050 ( 1.720 0.844 -0.652) 2.023 3.089 ( -0.594 -0.608 0.672) 1.084 3.171 ( -3.703 2.107 -3.863) 5.751 3.334 ( 2.780 -0.001 6.675) 7.231 3.384 ( 0.937 1.252 2.939) 3.329 3.432 ( 1.718 -0.551 0.598) 1.901 3.473 ( 0.162 0.960 -1.075) 1.450 3.503 ( 0.430 -0.006 -3.285) 3.313 3.577 ( 4.013 3.471 -5.051) 7.325 3.674 ( -5.298 1.363 1.541) 5.684 3.721 ( -2.069 -0.848 -3.536) 4.184 3.812 ( 1.150 -0.181 1.469) 1.874 3.835 ( 1.135 1.194 0.124) 1.652 4.360 ( 1.287 -0.083 3.541) 3.769 4.430 ( 1.623 -0.236 -2.852) 3.290 5.770 ( -0.470 -1.692 -0.040) 1.756 5.790 ( 0.026 1.061 0.407) 1.137 5.834 ( -0.630 -1.538 -0.123) 1.667 5.866 ( 0.213 1.760 -0.144) 1.779 6.447 ( -0.087 0.947 3.053) 3.198 6.472 ( 0.022 0.374 2.064) 2.098 6.513 ( -0.209 -0.673 -2.726) 2.816 6.534 ( -0.007 -0.489 -2.743) 2.786 6.648 ( -0.233 -0.153 0.608) 0.669 6.664 ( -0.197 0.129 -0.592) 0.637 6.670 ( -0.036 -0.302 0.896) 0.946 6.690 ( 0.160 0.089 -0.614) 0.641 7.044 ( -0.269 0.082 1.425) 1.452 7.068 ( 0.160 0.108 -0.615) 0.645 7.088 ( 0.309 -0.085 0.172) 0.363 7.097 ( -0.146 0.109 -0.343) 0.389 7.353 ( -0.257 -2.796 -0.596) 2.870 7.379 ( 0.122 -3.013 0.264) 3.027 7.385 ( -0.112 1.587 0.657) 1.721 7.388 ( -0.028 -2.226 -0.166) 2.233 7.416 ( 0.783 -1.567 0.187) 1.762 7.423 ( 0.102 1.872 0.215) 1.887 7.445 ( -0.296 2.467 -0.129) 2.489 7.480 ( 0.358 3.479 -0.606) 3.550 ======================= Grid point 11 (11/42) ======================= q-point: (-0.45 0.12 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( -0.137 -3.734 -1.698) 4.105 0.399 ( 0.063 -2.211 1.331) 2.581 0.422 ( 4.331 -3.531 -5.541) 7.870 0.502 ( 0.105 -2.650 -1.748) 3.176 0.550 ( 1.000 -1.394 2.334) 2.897 0.589 ( 0.143 0.444 3.119) 3.153 0.697 ( 0.584 0.568 0.389) 0.902 0.768 ( 0.945 -0.383 2.588) 2.782 0.850 ( 2.533 -2.757 -3.769) 5.313 0.933 ( 0.683 -1.073 -0.172) 1.284 1.023 ( 0.340 -2.435 -0.489) 2.507 1.053 ( 0.730 -1.372 0.126) 1.559 1.111 ( -3.197 -1.857 -3.847) 5.336 1.169 ( -1.962 -0.887 1.103) 2.420 1.190 ( -1.318 -0.399 1.713) 2.198 1.216 ( -1.195 2.239 2.390) 3.487 1.259 ( 0.196 -2.247 1.289) 2.598 1.271 ( -0.933 3.472 -1.618) 3.943 1.333 ( 0.404 -0.583 -1.580) 1.732 1.383 ( 1.413 -0.116 1.820) 2.307 1.422 ( -1.251 -0.124 -4.711) 4.876 1.470 ( 0.993 2.185 -2.590) 3.531 1.528 ( -2.757 1.891 -1.717) 3.759 1.588 ( 1.257 0.632 -1.360) 1.957 1.612 ( 0.644 0.143 2.589) 2.672 1.651 ( -0.453 0.084 6.162) 6.179 1.817 ( -0.885 -0.985 2.106) 2.488 1.875 ( 1.820 1.827 2.517) 3.604 1.944 ( 0.065 0.438 -4.179) 4.202 1.960 ( -1.862 -1.380 -6.762) 7.148 1.978 ( 0.835 -0.905 0.156) 1.241 2.084 ( -1.847 0.459 1.780) 2.606 2.143 ( -1.061 0.413 4.145) 4.298 2.190 ( -2.171 1.988 -3.324) 4.440 2.215 ( -3.436 -0.908 3.283) 4.838 2.287 ( -1.060 1.145 3.071) 3.444 2.330 ( 2.660 -2.523 -4.236) 5.602 2.469 ( 4.139 1.605 1.079) 4.569 2.553 ( -1.890 0.581 -1.713) 2.616 2.576 ( -1.804 0.126 -1.647) 2.446 2.634 ( 0.600 0.209 4.911) 4.952 2.720 ( 0.135 2.463 5.240) 5.791 2.832 ( 2.160 0.757 -2.900) 3.694 2.902 ( 4.069 0.022 3.115) 5.124 3.009 ( -1.041 -2.041 1.227) 2.599 3.055 ( -0.090 1.941 0.568) 2.025 3.088 ( 2.232 -0.361 -2.801) 3.600 3.127 ( 2.906 -2.462 2.740) 4.692 3.331 ( -0.677 -0.007 -7.953) 7.982 3.383 ( -3.061 0.718 -4.381) 5.393 3.435 ( -0.975 -1.656 -1.560) 2.475 3.456 ( 0.786 0.569 1.742) 1.995 3.486 ( -1.541 -3.565 2.408) 4.570 3.545 ( -2.994 1.303 2.255) 3.969 3.645 ( 3.428 -0.533 -2.934) 4.544 3.731 ( 2.478 -0.525 3.018) 3.941 3.826 ( -0.249 0.573 -0.023) 0.626 3.832 ( -1.383 1.523 -0.428) 2.101 4.359 ( -1.464 -0.163 -3.461) 3.762 4.435 ( -1.000 0.392 3.162) 3.339 5.769 ( 0.321 -1.176 -0.071) 1.221 5.800 ( -0.047 1.480 0.517) 1.569 5.833 ( 0.353 -1.666 0.062) 1.704 5.864 ( 0.082 1.662 0.015) 1.664 6.433 ( 0.343 -0.670 -3.193) 3.281 6.466 ( -0.009 -0.282 -2.211) 2.229 6.527 ( -0.018 0.828 2.796) 2.917 6.542 ( -0.089 0.355 2.982) 3.004 6.650 ( 0.277 0.069 -0.647) 0.707 6.661 ( 0.184 -0.178 0.566) 0.621 6.674 ( -0.103 0.149 -0.874) 0.892 6.687 ( -0.005 -0.204 0.695) 0.725 7.043 ( 0.289 0.024 -1.354) 1.385 7.069 ( -0.252 0.268 0.642) 0.740 7.091 ( -0.356 0.201 -0.226) 0.467 7.098 ( 0.295 0.135 0.616) 0.696 7.339 ( 0.286 -2.360 -0.595) 2.450 7.383 ( -0.112 -2.382 -0.063) 2.385 7.386 ( -0.207 -3.221 0.414) 3.254 7.404 ( 0.052 2.404 0.821) 2.541 7.417 ( -0.466 -2.402 -0.001) 2.447 7.428 ( -0.370 1.867 0.248) 1.920 7.445 ( 0.289 2.934 0.170) 2.953 7.465 ( -0.216 2.922 -0.798) 3.037 ======================= Grid point 12 (12/42) ======================= q-point: (-0.27 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -3.890 0.607 -2.659) 4.751 0.401 ( -1.354 -1.757 -0.090) 2.220 0.452 ( -1.100 -3.382 -0.758) 3.636 0.503 ( -2.964 -3.058 0.883) 4.350 0.546 ( -3.663 -1.538 -2.253) 4.567 0.605 ( 0.019 0.281 0.281) 0.397 0.725 ( 2.026 3.313 3.489) 5.221 0.794 ( -0.757 0.936 -1.918) 2.265 0.853 ( 0.435 -2.355 -0.611) 2.472 0.966 ( -0.749 -0.769 -2.067) 2.330 1.010 ( 0.627 -0.428 -3.660) 3.738 1.045 ( -1.851 -2.389 -0.668) 3.095 1.091 ( -0.783 0.382 -0.429) 0.971 1.134 ( 2.183 0.339 -3.505) 4.143 1.148 ( 1.072 -2.167 3.440) 4.204 1.201 ( 2.532 2.333 1.236) 3.658 1.224 ( 0.598 0.109 -1.579) 1.693 1.300 ( 0.076 -0.970 1.929) 2.161 1.336 ( 2.827 1.743 -1.726) 3.743 1.386 ( 1.017 1.200 -0.439) 1.633 1.424 ( 1.162 -1.739 -0.788) 2.235 1.461 ( 0.444 0.481 -0.077) 0.659 1.533 ( -1.466 2.778 4.754) 5.698 1.583 ( -0.632 -1.371 1.338) 2.017 1.672 ( -0.932 3.697 -2.391) 4.501 1.705 ( 0.630 0.730 -3.063) 3.211 1.755 ( -0.777 -2.294 -0.461) 2.465 1.883 ( 2.780 -3.892 -2.726) 5.506 1.915 ( 0.429 0.311 4.156) 4.189 1.963 ( 1.164 1.666 1.191) 2.356 2.020 ( 0.654 0.016 -0.956) 1.158 2.066 ( 3.594 1.250 -0.636) 3.858 2.089 ( 1.358 0.008 3.295) 3.564 2.133 ( -2.115 0.777 -1.075) 2.497 2.173 ( 1.608 -1.146 -2.699) 3.344 2.230 ( -1.267 -2.532 -0.368) 2.855 2.371 ( 0.192 -0.038 1.212) 1.228 2.407 ( 1.808 -0.831 1.013) 2.233 2.562 ( -3.005 2.000 4.164) 5.511 2.601 ( 0.099 0.978 5.249) 5.340 2.633 ( -0.647 -0.852 -1.111) 1.542 2.678 ( -3.878 -2.874 -4.853) 6.845 2.857 ( -3.777 -2.090 1.734) 4.652 2.914 ( -3.873 -0.454 2.128) 4.442 2.994 ( -0.886 -0.650 -0.958) 1.458 3.038 ( 1.744 0.941 0.074) 1.983 3.094 ( -2.540 -0.153 2.140) 3.325 3.204 ( 1.106 -1.479 4.199) 4.587 3.295 ( 1.115 -0.114 -2.294) 2.553 3.357 ( 1.095 -0.977 -2.363) 2.782 3.425 ( 2.507 2.185 -2.148) 3.959 3.488 ( 0.803 -0.760 -3.695) 3.857 3.514 ( -0.776 2.971 0.010) 3.070 3.591 ( 1.567 3.623 -1.718) 4.305 3.732 ( -0.457 0.118 -0.397) 0.617 3.762 ( -4.194 -2.268 -1.981) 5.163 3.782 ( 1.948 0.170 2.688) 3.324 3.827 ( 2.277 1.079 0.449) 2.560 4.336 ( 1.317 0.294 3.803) 4.035 4.396 ( 1.124 0.187 -2.875) 3.093 5.765 ( -1.305 -0.697 -0.024) 1.480 5.797 ( 0.605 0.297 0.463) 0.818 5.838 ( -1.537 -0.383 -0.437) 1.643 5.876 ( 1.065 0.695 0.202) 1.288 6.460 ( 0.298 0.577 2.967) 3.037 6.472 ( 0.508 0.029 3.077) 3.119 6.515 ( -0.695 -0.009 -3.542) 3.609 6.529 ( -0.325 -0.301 -2.965) 2.998 6.650 ( -0.358 -0.214 0.673) 0.792 6.666 ( -0.078 -0.161 0.784) 0.804 6.673 ( -0.383 0.063 -0.558) 0.680 6.683 ( 0.491 -0.123 -0.443) 0.673 7.052 ( -0.462 0.159 1.345) 1.430 7.072 ( 0.225 0.369 0.670) 0.797 7.082 ( 0.072 0.118 -0.492) 0.511 7.099 ( 0.105 -0.041 -0.696) 0.705 7.318 ( -0.700 -2.030 -0.040) 2.148 7.328 ( -0.062 -1.787 -0.356) 1.823 7.339 ( 0.179 -2.127 -0.083) 2.136 7.368 ( 1.429 -1.139 0.058) 1.828 7.428 ( -0.257 1.509 0.881) 1.766 7.452 ( -0.063 1.297 -0.385) 1.354 7.494 ( -0.425 1.822 0.205) 1.882 7.523 ( 0.588 2.102 -0.576) 2.257 ======================= Grid point 13 (13/42) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -0.000 -8.817 -3.761) 9.586 0.261 ( -0.000 -7.264 -5.921) 9.372 0.360 ( 0.000 -1.905 1.724) 2.569 0.453 ( 0.000 -2.245 0.579) 2.319 0.459 ( 0.000 -5.896 1.050) 5.988 0.603 ( -0.000 -6.765 -9.772) 11.885 0.627 ( 0.000 2.043 4.602) 5.036 0.664 ( -0.000 -6.053 -10.020) 11.707 0.809 ( 0.000 1.426 -0.002) 1.426 0.894 ( 0.000 -1.286 1.021) 1.642 1.006 ( 0.000 -1.025 4.492) 4.607 1.052 ( -0.000 0.832 -2.690) 2.816 1.117 ( -0.000 -1.127 -7.616) 7.699 1.140 ( -0.000 -2.031 -1.088) 2.304 1.201 ( 0.000 -0.026 5.931) 5.931 1.218 ( 0.000 0.057 0.746) 0.749 1.232 ( 0.000 -1.159 0.741) 1.376 1.337 ( -0.000 1.364 -0.670) 1.520 1.342 ( -0.000 -0.341 -1.360) 1.402 1.371 ( 0.000 0.718 1.407) 1.579 1.485 ( -0.000 3.874 -1.487) 4.149 1.497 ( -0.000 2.464 -0.770) 2.581 1.577 ( 0.000 1.380 0.430) 1.445 1.592 ( -0.000 0.662 -3.827) 3.884 1.658 ( 0.000 -0.051 7.694) 7.694 1.663 ( -0.000 4.327 -2.129) 4.822 1.796 ( 0.000 -2.314 4.920) 5.437 1.867 ( -0.000 -2.322 -4.743) 5.281 1.940 ( -0.000 -0.819 -2.545) 2.674 1.955 ( -0.000 -0.616 -2.932) 2.996 1.994 ( 0.000 3.970 0.095) 3.971 2.098 ( 0.000 -1.198 2.926) 3.162 2.192 ( 0.000 2.313 2.392) 3.328 2.209 ( -0.000 -2.501 -1.060) 2.717 2.238 ( 0.000 -4.619 7.478) 8.789 2.275 ( -0.000 2.724 -8.726) 9.141 2.307 ( 0.000 0.263 2.621) 2.634 2.445 ( 0.000 2.072 2.703) 3.406 2.556 ( 0.000 -1.897 0.843) 2.075 2.604 ( 0.000 1.032 0.225) 1.056 2.645 ( 0.000 -0.331 6.514) 6.522 2.775 ( 0.000 1.652 6.518) 6.724 2.801 ( -0.000 -1.779 -1.194) 2.143 2.834 ( 0.000 0.123 7.804) 7.805 2.985 ( -0.000 -1.646 -3.101) 3.511 3.031 ( -0.000 -2.750 -0.708) 2.840 3.062 ( 0.000 -0.573 2.149) 2.224 3.103 ( -0.000 3.614 -2.239) 4.252 3.310 ( -0.000 -5.747 -8.237) 10.044 3.355 ( -0.000 -1.425 -5.640) 5.817 3.458 ( 0.000 0.416 0.230) 0.475 3.477 ( -0.000 2.428 -6.110) 6.574 3.491 ( 0.000 2.054 1.700) 2.666 3.571 ( 0.000 -1.183 0.785) 1.420 3.630 ( 0.000 -0.913 2.236) 2.415 3.688 ( 0.000 0.891 1.186) 1.483 3.823 ( -0.000 -0.274 -0.051) 0.278 3.915 ( -0.000 4.770 -1.155) 4.908 4.370 ( -0.000 -0.302 -3.520) 3.533 4.433 ( 0.000 -0.537 2.678) 2.732 5.745 ( 0.000 -0.894 0.388) 0.974 5.801 ( -0.000 -1.170 0.091) 1.173 5.824 ( 0.000 0.667 0.980) 1.185 5.893 ( -0.000 1.254 -0.222) 1.273 6.418 ( -0.000 -0.392 -3.205) 3.229 6.462 ( -0.000 -0.179 -2.285) 2.292 6.547 ( 0.000 1.250 2.794) 3.061 6.548 ( 0.000 0.190 3.052) 3.058 6.647 ( -0.000 -0.017 -0.740) 0.740 6.659 ( 0.000 0.160 0.650) 0.669 6.678 ( -0.000 0.088 -0.924) 0.928 6.681 ( 0.000 -0.303 0.763) 0.821 7.041 ( -0.000 0.072 -1.367) 1.369 7.079 ( 0.000 0.291 1.426) 1.455 7.093 ( 0.000 0.061 0.068) 0.091 7.101 ( -0.000 0.323 -0.327) 0.459 7.301 ( -0.000 -1.572 -0.231) 1.588 7.323 ( 0.000 -3.415 0.580) 3.464 7.349 ( 0.000 -1.428 0.455) 1.498 7.392 ( -0.000 -0.888 -0.938) 1.292 7.446 ( 0.000 1.778 1.068) 2.074 7.457 ( 0.000 0.944 0.489) 1.063 7.488 ( 0.000 1.851 0.347) 1.883 7.513 ( -0.000 1.957 -1.332) 2.368 ======================= Grid point 14 (14/42) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 3.424 -6.420 -0.000) 7.276 0.351 ( 3.820 -5.718 -0.000) 6.877 0.384 ( 5.792 3.953 -0.000) 7.013 0.497 ( 4.357 1.006 -0.000) 4.472 0.562 ( 0.650 0.021 -0.000) 0.651 0.576 ( 1.330 -2.457 -0.000) 2.794 0.689 ( 1.882 0.451 -0.000) 1.935 0.830 ( -5.207 -3.126 0.000) 6.074 0.913 ( 6.779 -6.079 -0.000) 9.106 0.934 ( 0.036 -1.025 -0.000) 1.025 0.944 ( 7.780 -2.922 -0.000) 8.311 1.052 ( -0.770 -0.357 0.000) 0.849 1.053 ( 0.139 1.721 0.000) 1.727 1.111 ( 1.281 -1.303 -0.000) 1.827 1.120 ( -4.135 2.033 0.000) 4.607 1.179 ( -2.908 -1.568 0.000) 3.304 1.293 ( -1.799 2.779 0.000) 3.311 1.307 ( -0.043 -0.407 0.000) 0.409 1.336 ( 0.980 -0.729 -0.000) 1.221 1.377 ( -1.906 2.338 0.000) 3.017 1.405 ( -0.936 2.154 0.000) 2.348 1.497 ( -1.369 4.450 0.000) 4.655 1.516 ( 0.172 3.118 0.000) 3.123 1.568 ( 0.790 -0.837 -0.000) 1.152 1.659 ( 1.280 -3.149 -0.000) 3.400 1.690 ( -1.092 -3.607 0.000) 3.769 1.819 ( 0.016 1.573 0.000) 1.573 1.833 ( -2.106 -2.200 0.000) 3.046 1.894 ( -0.204 0.237 0.000) 0.313 1.944 ( 1.307 0.545 -0.000) 1.416 1.995 ( 0.606 1.250 -0.000) 1.389 2.067 ( -5.748 0.466 0.000) 5.767 2.103 ( -0.770 -1.481 0.000) 1.670 2.109 ( -1.617 -0.802 0.000) 1.805 2.205 ( -0.011 -5.677 -0.000) 5.677 2.285 ( 2.105 0.966 -0.000) 2.316 2.445 ( -1.915 2.653 0.000) 3.272 2.473 ( 0.762 3.207 -0.000) 3.297 2.514 ( -3.963 0.306 0.000) 3.975 2.516 ( -0.563 0.997 0.000) 1.145 2.648 ( -1.393 -3.510 0.000) 3.776 2.861 ( -1.343 -0.002 0.000) 1.343 2.910 ( 3.357 3.653 -0.000) 4.962 2.939 ( 0.068 -1.478 -0.000) 1.480 3.022 ( -0.305 -3.757 -0.000) 3.770 3.042 ( -0.473 0.178 0.000) 0.506 3.127 ( 1.889 3.986 -0.000) 4.411 3.152 ( 1.994 0.156 -0.000) 2.001 3.260 ( 0.344 -1.238 -0.000) 1.285 3.287 ( 5.221 -1.303 -0.000) 5.381 3.386 ( 1.655 -2.325 -0.000) 2.853 3.432 ( 0.142 -3.962 -0.000) 3.965 3.505 ( -2.894 -0.119 0.000) 2.896 3.535 ( -0.185 4.294 0.000) 4.298 3.698 ( 1.294 4.683 -0.000) 4.858 3.739 ( 1.472 -2.325 -0.000) 2.751 3.812 ( -2.231 0.791 0.000) 2.367 3.837 ( 0.982 -1.823 -0.000) 2.071 4.292 ( -1.051 -0.127 0.000) 1.059 4.496 ( -2.872 3.718 0.000) 4.698 5.765 ( 0.735 -0.392 -0.000) 0.833 5.815 ( -0.938 0.276 0.000) 0.978 5.826 ( 1.124 -0.540 -0.000) 1.247 5.886 ( -0.399 0.884 0.000) 0.970 6.398 ( 0.784 -0.235 -0.000) 0.818 6.433 ( -0.116 -0.055 0.000) 0.129 6.572 ( -0.087 0.388 0.000) 0.398 6.581 ( -0.190 0.019 0.000) 0.191 6.649 ( 0.098 0.143 -0.000) 0.174 6.659 ( -0.204 -0.200 0.000) 0.285 6.669 ( 0.382 -0.204 -0.000) 0.433 6.692 ( -0.106 -0.043 0.000) 0.114 7.034 ( 0.409 -0.015 -0.000) 0.410 7.067 ( -0.871 0.499 0.000) 1.004 7.094 ( -0.116 0.441 0.000) 0.457 7.122 ( -0.081 0.749 0.000) 0.754 7.312 ( 0.844 -1.124 -0.000) 1.405 7.326 ( -0.266 -3.176 -0.000) 3.187 7.346 ( -0.318 -1.887 0.000) 1.914 7.353 ( -0.580 -1.509 0.000) 1.617 7.439 ( -0.670 1.150 0.000) 1.331 7.471 ( -0.265 1.697 0.000) 1.717 7.492 ( 0.165 1.844 0.000) 1.851 7.504 ( 0.548 1.973 -0.000) 2.047 ======================= Grid point 15 (15/42) ======================= q-point: (-0.08 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( -7.942 0.000 -2.783) 8.416 0.229 ( -6.924 0.000 -4.348) 8.176 0.396 ( -1.142 0.000 -1.849) 2.173 0.398 ( -2.511 0.000 -1.067) 2.728 0.419 ( -2.292 -0.000 3.325) 4.038 0.584 ( -4.143 0.000 -12.869) 13.520 0.662 ( -3.310 0.000 -4.718) 5.764 0.674 ( -3.414 0.000 1.922) 3.917 0.843 ( -2.682 0.000 -3.012) 4.033 0.910 ( -2.560 -0.000 4.440) 5.125 1.000 ( 5.061 -0.000 1.713) 5.343 1.003 ( -0.343 -0.000 4.190) 4.205 1.059 ( 4.362 0.000 -9.687) 10.624 1.130 ( -1.058 0.000 -2.183) 2.426 1.207 ( 1.589 -0.000 0.058) 1.590 1.223 ( -0.220 -0.000 1.435) 1.452 1.237 ( -2.178 -0.000 3.622) 4.227 1.312 ( 2.173 0.000 -2.332) 3.187 1.347 ( 0.220 -0.000 0.667) 0.702 1.385 ( -0.420 -0.000 2.051) 2.094 1.501 ( 1.892 -0.000 1.526) 2.431 1.505 ( 2.305 -0.000 -1.103) 2.555 1.582 ( 1.679 -0.000 -0.109) 1.683 1.616 ( -1.439 0.000 -3.631) 3.906 1.640 ( 1.143 -0.000 4.925) 5.056 1.680 ( 1.051 -0.000 0.912) 1.391 1.802 ( 1.570 0.000 -7.209) 7.378 1.830 ( -2.182 -0.000 2.145) 3.060 1.947 ( 1.277 0.000 -1.089) 1.678 1.949 ( -1.474 0.000 -1.881) 2.390 2.023 ( -0.400 -0.000 0.676) 0.785 2.045 ( 2.072 -0.000 0.931) 2.272 2.144 ( 4.660 -0.000 3.316) 5.719 2.166 ( -0.253 0.000 -1.118) 1.147 2.214 ( -0.090 -0.000 2.516) 2.517 2.239 ( 4.398 0.000 -7.013) 8.278 2.368 ( -2.703 -0.000 5.374) 6.016 2.507 ( -3.300 0.000 -0.243) 3.309 2.512 ( 1.981 -0.000 0.912) 2.181 2.601 ( 0.813 -0.000 4.753) 4.822 2.641 ( 0.927 -0.000 -0.342) 0.989 2.761 ( 0.560 -0.000 7.360) 7.381 2.815 ( -2.595 -0.000 3.218) 4.134 2.900 ( -5.561 -0.000 8.397) 10.072 2.991 ( 0.788 -0.000 -0.247) 0.826 2.993 ( -1.766 0.000 -5.338) 5.623 3.081 ( -1.779 0.000 0.868) 1.980 3.193 ( -2.691 0.000 -3.706) 4.580 3.242 ( -2.309 0.000 -5.050) 5.552 3.343 ( 0.634 0.000 -5.755) 5.790 3.413 ( 5.192 0.000 -5.492) 7.558 3.439 ( 2.958 -0.000 1.015) 3.127 3.516 ( 1.202 -0.000 1.654) 2.044 3.582 ( -2.065 0.000 -1.060) 2.321 3.651 ( -3.287 0.000 1.728) 3.713 3.724 ( -1.888 0.000 -1.169) 2.221 3.810 ( 0.994 -0.000 0.173) 1.009 3.920 ( 4.436 -0.000 -1.270) 4.614 4.353 ( 1.305 0.000 -3.321) 3.568 4.469 ( -1.582 -0.000 7.314) 7.483 5.743 ( -0.693 0.000 0.431) 0.816 5.800 ( -0.998 0.000 -0.091) 1.002 5.823 ( 0.392 -0.000 0.555) 0.679 5.901 ( 0.371 -0.000 -0.035) 0.372 6.420 ( -0.552 0.000 -3.351) 3.396 6.460 ( -0.048 0.000 -2.442) 2.442 6.547 ( 0.283 -0.000 3.157) 3.169 6.555 ( 0.645 -0.000 3.059) 3.127 6.651 ( -0.380 0.000 -0.598) 0.709 6.661 ( 0.148 -0.000 0.694) 0.710 6.673 ( 0.352 0.000 -0.486) 0.601 6.683 ( -0.207 -0.000 0.365) 0.419 7.044 ( -0.216 0.000 -1.402) 1.418 7.082 ( -0.062 -0.000 1.502) 1.503 7.099 ( 0.591 0.000 -0.635) 0.867 7.106 ( -0.701 -0.000 1.543) 1.695 7.280 ( -0.484 0.000 -0.041) 0.486 7.296 ( -0.287 0.000 -0.593) 0.659 7.331 ( 0.490 -0.000 0.490) 0.693 7.373 ( 1.040 0.000 -1.041) 1.471 7.461 ( 0.283 -0.000 -0.027) 0.284 7.465 ( -0.079 -0.000 1.454) 1.456 7.509 ( -0.383 -0.000 0.378) 0.538 7.530 ( 0.154 0.000 -1.314) 1.323 ======================= Grid point 16 (16/42) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.142 ( 6.365 -0.000 -0.000) 6.365 0.168 ( 7.642 -0.000 -0.000) 7.642 0.318 ( 14.997 -0.000 -0.000) 14.997 0.387 ( 0.339 -0.000 -0.000) 0.339 0.463 ( 1.557 -0.000 -0.000) 1.557 0.466 ( 3.955 -0.000 -0.000) 3.955 0.615 ( 7.036 -0.000 -0.000) 7.036 0.734 ( 2.214 -0.000 -0.000) 2.214 0.824 ( 2.708 -0.000 -0.000) 2.708 0.909 ( 2.220 -0.000 -0.000) 2.220 0.924 ( -4.560 0.000 0.000) 4.560 1.074 ( 0.089 -0.000 -0.000) 0.089 1.075 ( -1.325 0.000 0.000) 1.325 1.076 ( -1.484 0.000 0.000) 1.484 1.205 ( -2.172 0.000 0.000) 2.172 1.210 ( -1.496 0.000 0.000) 1.496 1.299 ( 1.459 -0.000 -0.000) 1.459 1.299 ( 0.463 -0.000 -0.000) 0.463 1.342 ( -0.601 0.000 0.000) 0.601 1.398 ( -1.775 0.000 0.000) 1.775 1.521 ( -0.572 0.000 0.000) 0.572 1.526 ( -0.220 0.000 0.000) 0.220 1.559 ( -0.719 0.000 0.000) 0.719 1.612 ( 1.058 -0.000 -0.000) 1.058 1.642 ( -4.855 0.000 0.000) 4.855 1.646 ( -0.555 0.000 0.000) 0.555 1.801 ( 2.194 -0.000 -0.000) 2.194 1.813 ( -0.991 0.000 0.000) 0.991 1.923 ( 1.026 -0.000 -0.000) 1.026 1.952 ( -2.595 0.000 0.000) 2.595 2.030 ( 0.063 -0.000 -0.000) 0.063 2.102 ( 0.076 -0.000 -0.000) 0.076 2.120 ( -1.533 0.000 0.000) 1.533 2.126 ( 0.064 -0.000 -0.000) 0.064 2.196 ( -7.473 0.000 0.000) 7.473 2.248 ( 1.096 -0.000 -0.000) 1.096 2.453 ( 4.095 -0.000 -0.000) 4.095 2.493 ( 0.169 -0.000 -0.000) 0.169 2.542 ( -1.531 0.000 0.000) 1.531 2.595 ( -2.478 0.000 0.000) 2.478 2.661 ( -3.847 0.000 0.000) 3.847 2.849 ( 4.983 -0.000 -0.000) 4.983 2.894 ( 1.955 -0.000 -0.000) 1.955 2.908 ( -1.860 0.000 0.000) 1.860 2.971 ( 1.394 -0.000 -0.000) 1.394 3.063 ( -0.907 0.000 0.000) 0.907 3.063 ( 5.703 -0.000 -0.000) 5.703 3.123 ( 1.041 -0.000 -0.000) 1.041 3.170 ( 5.284 -0.000 -0.000) 5.284 3.262 ( 2.984 -0.000 -0.000) 2.984 3.341 ( -7.116 0.000 0.000) 7.116 3.445 ( -1.312 0.000 0.000) 1.312 3.556 ( -2.378 0.000 0.000) 2.378 3.584 ( 2.072 -0.000 -0.000) 2.072 3.671 ( 0.860 -0.000 -0.000) 0.860 3.712 ( 2.825 -0.000 -0.000) 2.825 3.810 ( -0.731 0.000 0.000) 0.731 3.859 ( -1.560 0.000 0.000) 1.560 4.314 ( -1.148 0.000 0.000) 1.148 4.627 ( -3.387 0.000 0.000) 3.387 5.748 ( 0.550 -0.000 -0.000) 0.550 5.799 ( 0.863 -0.000 -0.000) 0.863 5.830 ( -0.404 0.000 0.000) 0.404 5.902 ( -0.085 0.000 0.000) 0.085 6.383 ( 0.446 -0.000 -0.000) 0.446 6.433 ( -0.037 0.000 0.000) 0.037 6.576 ( 0.111 -0.000 -0.000) 0.111 6.586 ( -0.253 0.000 0.000) 0.253 6.648 ( 0.236 -0.000 -0.000) 0.236 6.661 ( -0.318 0.000 0.000) 0.318 6.662 ( 0.100 -0.000 -0.000) 0.100 6.689 ( 0.229 -0.000 -0.000) 0.229 7.028 ( 0.161 -0.000 -0.000) 0.161 7.089 ( -0.672 0.000 0.000) 0.672 7.098 ( -0.066 0.000 0.000) 0.066 7.152 ( -0.662 0.000 0.000) 0.662 7.281 ( 0.338 -0.000 -0.000) 0.338 7.288 ( 0.455 -0.000 -0.000) 0.455 7.334 ( -0.231 0.000 0.000) 0.231 7.352 ( -0.496 0.000 0.000) 0.496 7.461 ( -0.431 0.000 0.000) 0.431 7.491 ( -0.124 0.000 0.000) 0.124 7.506 ( 0.165 -0.000 -0.000) 0.165 7.513 ( 0.341 -0.000 -0.000) 0.341 ======================= Grid point 17 (17/42) ======================= q-point: (-0.08 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.810 -0.000 3.474) 3.567 0.397 ( 2.106 -0.000 0.701) 2.220 0.531 ( 1.671 -0.000 -0.697) 1.810 0.538 ( -2.836 0.000 0.114) 2.838 0.569 ( -1.253 0.000 -0.935) 1.564 0.586 ( -0.387 0.000 -1.854) 1.894 0.694 ( 2.971 -0.000 4.132) 5.090 0.806 ( 0.983 0.000 -6.577) 6.650 0.836 ( -3.077 -0.000 8.078) 8.644 0.934 ( 1.768 -0.000 1.275) 2.180 0.996 ( 2.413 0.000 -5.443) 5.954 1.021 ( 1.658 0.000 -5.377) 5.626 1.092 ( 3.506 -0.000 4.000) 5.319 1.129 ( -0.608 -0.000 1.605) 1.717 1.156 ( -3.077 0.000 -1.700) 3.515 1.161 ( -0.535 -0.000 0.653) 0.845 1.233 ( -0.691 0.000 -2.100) 2.211 1.261 ( 1.694 0.000 -2.214) 2.788 1.366 ( -2.177 -0.000 5.260) 5.693 1.372 ( 1.292 -0.000 -0.066) 1.294 1.400 ( -0.306 0.000 -3.443) 3.457 1.465 ( -0.361 0.000 -2.696) 2.720 1.573 ( -0.564 -0.000 0.740) 0.931 1.581 ( -1.232 0.000 1.001) 1.587 1.684 ( 3.456 -0.000 4.462) 5.644 1.716 ( 0.896 0.000 -1.527) 1.770 1.732 ( -0.540 -0.000 1.815) 1.893 1.807 ( -1.479 0.000 -5.720) 5.908 1.918 ( 1.332 -0.000 4.010) 4.225 1.961 ( -1.494 -0.000 2.351) 2.786 2.006 ( -0.706 -0.000 0.944) 1.179 2.041 ( 2.680 -0.000 2.575) 3.717 2.076 ( 1.006 0.000 -3.746) 3.878 2.113 ( -1.066 0.000 -2.670) 2.875 2.172 ( -0.034 -0.000 3.558) 3.558 2.260 ( -1.522 0.000 -3.748) 4.046 2.377 ( 0.165 0.000 -1.383) 1.393 2.387 ( -1.767 0.000 -1.667) 2.429 2.601 ( -0.488 -0.000 2.824) 2.866 2.608 ( 1.004 -0.000 3.593) 3.731 2.622 ( 0.699 -0.000 3.208) 3.283 2.716 ( -2.918 0.000 -6.001) 6.673 2.923 ( -4.422 0.000 2.226) 4.951 2.961 ( 3.003 -0.000 -1.663) 3.433 2.988 ( -2.413 0.000 1.029) 2.624 3.010 ( 1.599 -0.000 -1.013) 1.893 3.169 ( -1.232 -0.000 3.170) 3.401 3.199 ( -4.982 -0.000 4.364) 6.623 3.264 ( -0.325 0.000 -5.813) 5.823 3.285 ( 5.975 -0.000 -4.418) 7.431 3.424 ( 2.135 -0.000 -0.115) 2.138 3.425 ( 2.042 -0.000 0.425) 2.086 3.579 ( -1.371 -0.000 1.345) 1.921 3.580 ( 3.637 -0.000 2.038) 4.169 3.744 ( 0.427 -0.000 0.810) 0.916 3.774 ( -1.841 0.000 -0.467) 1.899 3.785 ( 1.785 -0.000 0.120) 1.789 3.789 ( -1.162 0.000 -1.304) 1.746 4.321 ( 0.423 -0.000 3.622) 3.647 4.409 ( -1.889 0.000 -4.273) 4.672 5.782 ( 1.086 -0.000 0.246) 1.113 5.788 ( -1.449 0.000 -0.314) 1.483 5.855 ( 1.594 -0.000 0.465) 1.661 5.867 ( -1.536 0.000 -0.633) 1.661 6.452 ( 0.941 -0.000 3.275) 3.408 6.465 ( 0.195 -0.000 2.872) 2.879 6.530 ( -0.610 0.000 -3.520) 3.572 6.535 ( -0.497 0.000 -3.083) 3.123 6.656 ( -0.477 -0.000 0.748) 0.887 6.664 ( 0.135 -0.000 0.508) 0.526 6.671 ( 0.587 -0.000 -0.291) 0.655 6.681 ( -0.354 0.000 -0.612) 0.707 7.063 ( 0.719 -0.000 1.511) 1.673 7.067 ( -0.836 -0.000 1.192) 1.456 7.090 ( 0.405 0.000 -0.809) 0.905 7.097 ( -0.761 0.000 -1.597) 1.769 7.305 ( 0.679 -0.000 0.174) 0.701 7.311 ( -0.629 0.000 -0.355) 0.723 7.328 ( 1.439 -0.000 0.153) 1.447 7.329 ( -1.075 0.000 0.099) 1.079 7.447 ( -0.329 -0.000 0.749) 0.819 7.466 ( -0.082 0.000 -0.984) 0.988 7.519 ( -0.392 -0.000 0.576) 0.697 7.530 ( 0.668 -0.000 -0.432) 0.796 ======================= Grid point 18 (18/42) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.151 ( 0.000 8.284 0.000) 8.284 0.202 ( 0.000 9.285 0.000) 9.285 0.401 ( 0.000 0.296 0.000) 0.296 0.417 ( 0.000 20.689 0.000) 20.689 0.461 ( 0.000 2.742 0.000) 2.742 0.534 ( 0.000 4.938 0.000) 4.938 0.546 ( 0.000 4.805 0.000) 4.805 0.709 ( 0.000 0.037 0.000) 0.037 0.820 ( 0.000 1.489 0.000) 1.489 0.868 ( -0.000 -1.641 -0.000) 1.641 0.959 ( -0.000 -0.548 -0.000) 0.548 1.071 ( 0.000 0.262 0.000) 0.262 1.094 ( 0.000 0.532 0.000) 0.532 1.132 ( 0.000 3.241 0.000) 3.241 1.224 ( 0.000 0.054 0.000) 0.054 1.236 ( 0.000 1.377 0.000) 1.377 1.283 ( 0.000 0.307 0.000) 0.307 1.310 ( 0.000 1.571 0.000) 1.571 1.324 ( -0.000 -2.730 -0.000) 2.730 1.408 ( -0.000 -0.544 -0.000) 0.544 1.456 ( -0.000 -4.533 -0.000) 4.533 1.465 ( -0.000 -6.211 -0.000) 6.211 1.568 ( 0.000 0.088 0.000) 0.088 1.578 ( -0.000 -4.720 -0.000) 4.720 1.623 ( 0.000 2.908 0.000) 2.908 1.762 ( 0.000 0.202 0.000) 0.202 1.780 ( 0.000 3.855 0.000) 3.855 1.877 ( 0.000 3.316 0.000) 3.316 1.914 ( -0.000 -0.086 -0.000) 0.086 1.936 ( 0.000 1.021 0.000) 1.021 2.005 ( -0.000 -7.607 -0.000) 7.607 2.101 ( -0.000 -1.662 -0.000) 1.662 2.147 ( 0.000 1.121 0.000) 1.121 2.206 ( 0.000 0.393 0.000) 0.393 2.238 ( -0.000 -0.583 -0.000) 0.583 2.329 ( -0.000 -4.195 -0.000) 4.195 2.397 ( 0.000 2.910 0.000) 2.910 2.475 ( -0.000 -1.069 -0.000) 1.069 2.574 ( 0.000 1.141 0.000) 1.141 2.600 ( -0.000 -1.334 -0.000) 1.334 2.715 ( 0.000 0.012 0.000) 0.012 2.772 ( -0.000 -2.680 -0.000) 2.680 2.814 ( -0.000 -6.679 -0.000) 6.679 2.962 ( 0.000 3.838 0.000) 3.838 2.987 ( 0.000 1.511 0.000) 1.511 3.060 ( 0.000 3.436 0.000) 3.436 3.086 ( 0.000 1.448 0.000) 1.448 3.099 ( -0.000 -1.276 -0.000) 1.276 3.122 ( 0.000 0.914 0.000) 0.914 3.297 ( 0.000 6.418 0.000) 6.418 3.394 ( -0.000 -2.303 -0.000) 2.303 3.455 ( -0.000 -0.012 -0.000) 0.012 3.509 ( -0.000 -1.866 -0.000) 1.866 3.590 ( 0.000 1.273 0.000) 1.273 3.636 ( -0.000 -3.051 -0.000) 3.051 3.737 ( 0.000 2.534 0.000) 2.534 3.820 ( 0.000 0.249 0.000) 0.249 3.861 ( -0.000 -1.421 -0.000) 1.421 4.327 ( 0.000 0.142 0.000) 0.142 4.462 ( 0.000 0.583 0.000) 0.583 5.749 ( 0.000 0.683 0.000) 0.683 5.802 ( 0.000 1.248 0.000) 1.248 5.841 ( -0.000 -1.403 -0.000) 1.403 5.892 ( -0.000 -1.135 -0.000) 1.135 6.383 ( 0.000 0.428 0.000) 0.428 6.436 ( 0.000 0.204 0.000) 0.204 6.569 ( -0.000 -0.539 -0.000) 0.539 6.586 ( -0.000 -0.283 -0.000) 0.283 6.639 ( 0.000 0.052 0.000) 0.052 6.663 ( 0.000 0.120 0.000) 0.120 6.664 ( -0.000 -0.060 -0.000) 0.060 6.690 ( 0.000 0.326 0.000) 0.326 7.025 ( -0.000 -0.095 -0.000) 0.095 7.088 ( -0.000 -0.548 -0.000) 0.548 7.093 ( -0.000 -0.121 -0.000) 0.121 7.101 ( -0.000 -0.048 -0.000) 0.048 7.296 ( 0.000 1.311 0.000) 1.311 7.352 ( 0.000 1.648 0.000) 1.648 7.355 ( 0.000 1.979 0.000) 1.979 7.369 ( 0.000 1.612 0.000) 1.612 7.454 ( -0.000 -1.249 -0.000) 1.249 7.475 ( -0.000 -1.775 -0.000) 1.775 7.488 ( -0.000 -1.645 -0.000) 1.645 7.492 ( -0.000 -1.853 -0.000) 1.853 ======================= Grid point 19 (19/42) ======================= q-point: ( 0.10 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 4.933 0.791 0.991) 5.094 0.369 ( 5.466 1.275 1.906) 5.927 0.417 ( -0.144 4.240 3.482) 5.488 0.508 ( 4.978 -0.425 0.261) 5.003 0.546 ( 3.182 2.754 -1.896) 4.615 0.607 ( -1.135 -0.217 1.579) 1.956 0.687 ( -0.082 -0.694 2.917) 2.999 0.811 ( 3.608 2.144 -4.066) 5.844 0.892 ( 0.760 -0.659 -1.215) 1.577 0.937 ( 2.057 0.202 1.774) 2.724 0.973 ( -3.935 2.402 2.133) 5.080 0.992 ( 2.145 3.739 0.349) 4.324 1.039 ( 1.166 1.507 -1.610) 2.495 1.148 ( -2.505 -1.123 0.945) 2.903 1.160 ( 1.128 -0.455 2.289) 2.592 1.199 ( -2.397 -0.402 -0.837) 2.570 1.265 ( -2.612 0.174 1.926) 3.249 1.272 ( 0.323 0.940 -3.613) 3.747 1.340 ( 0.027 -1.313 -0.832) 1.555 1.373 ( -0.552 -1.103 -0.812) 1.477 1.410 ( -2.001 -1.523 2.585) 3.606 1.491 ( -1.140 0.193 -2.119) 2.414 1.568 ( -0.015 -3.980 3.851) 5.538 1.602 ( 0.141 1.336 -0.023) 1.344 1.629 ( 1.955 0.722 2.269) 3.081 1.682 ( 0.942 -1.991 -4.485) 4.997 1.762 ( -1.294 1.458 -1.835) 2.677 1.868 ( -2.572 2.820 3.056) 4.889 1.920 ( -0.258 0.362 1.407) 1.475 1.966 ( 1.975 -1.828 0.639) 2.766 2.015 ( 0.666 -0.558 1.347) 1.603 2.045 ( -4.187 0.262 0.884) 4.288 2.049 ( -1.660 1.304 -3.100) 3.751 2.167 ( -1.875 -1.049 3.507) 4.113 2.211 ( -0.621 1.211 -3.627) 3.874 2.242 ( 0.533 2.456 -2.420) 3.489 2.353 ( 0.134 -2.339 -2.068) 3.125 2.466 ( -3.515 1.386 -0.610) 3.828 2.567 ( 2.800 -0.691 2.834) 4.043 2.603 ( -0.574 -2.250 3.505) 4.204 2.619 ( 0.816 2.426 -1.029) 2.759 2.748 ( 0.040 -0.100 -8.643) 8.644 2.898 ( 3.669 -0.232 -1.464) 3.957 2.963 ( -0.185 0.474 2.187) 2.245 2.977 ( 1.134 -0.527 -3.910) 4.105 3.033 ( -0.893 1.484 0.354) 1.768 3.135 ( 4.034 -0.787 -0.415) 4.131 3.202 ( 1.957 -1.567 0.672) 2.596 3.262 ( -3.385 1.280 4.845) 6.048 3.353 ( -2.783 1.926 -3.761) 5.059 3.381 ( -0.024 0.534 5.258) 5.285 3.413 ( 2.163 2.731 -0.109) 3.485 3.509 ( 1.494 -1.677 0.408) 2.283 3.557 ( -0.695 -3.243 1.750) 3.750 3.708 ( 1.314 -2.909 1.100) 3.376 3.741 ( 2.115 2.347 0.297) 3.173 3.823 ( -1.900 -0.767 -0.617) 2.140 3.828 ( -0.909 0.638 0.004) 1.111 4.328 ( -1.221 0.020 3.090) 3.323 4.434 ( -1.980 -1.864 -4.981) 5.675 5.765 ( 0.911 0.500 -0.019) 1.040 5.808 ( -0.771 -0.294 -0.574) 1.005 5.829 ( 1.243 0.479 0.330) 1.373 5.882 ( -0.639 -0.793 -0.331) 1.070 6.436 ( 0.777 0.185 3.404) 3.496 6.463 ( 0.061 0.088 2.625) 2.627 6.535 ( -0.399 -0.475 -3.151) 3.211 6.543 ( -0.297 -0.117 -3.263) 3.278 6.658 ( 0.326 -0.086 0.682) 0.760 6.663 ( 0.388 0.173 -0.477) 0.639 6.669 ( -0.374 0.230 0.630) 0.768 6.685 ( -0.090 0.037 -0.618) 0.625 7.050 ( 0.426 -0.048 1.408) 1.472 7.075 ( -0.145 -0.590 -0.036) 0.609 7.085 ( -0.508 -0.169 -0.134) 0.552 7.105 ( -0.094 -0.252 -1.397) 1.422 7.316 ( 0.788 1.305 0.258) 1.546 7.322 ( 0.085 2.801 -0.046) 2.802 7.340 ( -0.215 1.916 -0.230) 1.942 7.364 ( -1.086 1.391 0.501) 1.835 7.443 ( -0.388 -1.290 0.237) 1.368 7.452 ( -0.005 -1.500 -1.171) 1.903 7.500 ( 0.544 -1.968 -0.290) 2.062 7.507 ( -0.269 -1.964 0.883) 2.171 ======================= Grid point 22 (20/42) ======================= q-point: ( 0.28 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -1.221 -1.729 -0.454) 2.165 0.418 ( 0.708 -0.606 1.503) 1.769 0.506 ( -0.960 1.349 -3.669) 4.025 0.525 ( 0.271 1.412 -3.609) 3.885 0.588 ( 0.754 0.833 2.317) 2.575 0.595 ( -0.523 0.234 1.690) 1.785 0.704 ( -1.020 -0.559 -3.211) 3.415 0.832 ( 1.403 0.147 7.143) 7.281 0.908 ( 2.157 2.158 -1.033) 3.221 0.933 ( -3.522 1.168 0.439) 3.737 0.990 ( 1.124 -2.861 1.124) 3.273 1.051 ( -0.505 0.710 2.485) 2.633 1.081 ( -0.095 -1.075 -2.688) 2.897 1.126 ( -1.163 0.954 -1.866) 2.397 1.150 ( 0.560 -1.446 1.044) 1.870 1.203 ( -0.169 3.172 2.270) 3.904 1.231 ( 0.313 -0.275 -1.147) 1.221 1.296 ( -0.098 0.891 3.481) 3.595 1.302 ( 0.568 -0.428 -4.300) 4.359 1.355 ( -0.609 1.265 0.006) 1.404 1.417 ( -0.576 0.305 -2.791) 2.866 1.470 ( 0.494 -3.540 -4.420) 5.684 1.493 ( -0.226 1.015 1.765) 2.049 1.596 ( 0.807 -4.576 5.066) 6.875 1.630 ( 0.378 1.055 -0.822) 1.390 1.710 ( -0.805 1.397 3.941) 4.258 1.826 ( -0.363 1.916 -3.337) 3.865 1.894 ( -0.974 3.432 -0.525) 3.606 1.929 ( -0.470 0.263 -2.249) 2.313 1.952 ( 3.582 -0.238 -0.137) 3.593 1.964 ( -1.855 -2.172 0.295) 2.872 2.018 ( -0.499 -0.709 -5.145) 5.217 2.097 ( -1.034 2.865 4.736) 5.631 2.128 ( 0.590 -0.680 -2.392) 2.555 2.169 ( 0.985 -3.054 8.652) 9.228 2.219 ( 0.188 -1.416 5.324) 5.512 2.406 ( -0.826 4.049 -7.067) 8.186 2.472 ( 1.384 4.288 -1.731) 4.827 2.539 ( 0.711 -3.586 -3.851) 5.310 2.545 ( -0.577 -3.558 -3.808) 5.243 2.693 ( -0.317 2.651 2.191) 3.454 2.768 ( 0.478 1.046 7.049) 7.142 2.868 ( 0.317 -3.086 -3.503) 4.679 2.963 ( 0.632 0.561 4.454) 4.534 3.011 ( -0.122 1.255 -1.877) 2.261 3.043 ( 0.336 1.750 0.904) 1.998 3.114 ( 0.531 -2.171 -4.689) 5.194 3.249 ( 2.107 1.246 -0.166) 2.454 3.263 ( -3.637 -0.044 2.949) 4.683 3.343 ( 0.793 2.218 2.909) 3.743 3.405 ( -0.348 0.481 -3.449) 3.499 3.458 ( 0.034 -3.434 -2.191) 4.074 3.473 ( -0.444 -1.171 1.521) 1.970 3.512 ( -0.621 -0.538 2.183) 2.332 3.711 ( -1.444 -0.502 -3.171) 3.520 3.759 ( 1.159 -0.071 1.285) 1.732 3.803 ( -0.861 0.200 -1.641) 1.864 3.845 ( 0.727 0.855 2.043) 2.330 4.314 ( -0.098 -0.140 -2.788) 2.793 4.379 ( 0.410 -0.623 2.972) 3.064 5.784 ( -0.333 0.064 -0.326) 0.470 5.792 ( 0.468 0.107 0.402) 0.626 5.852 ( -0.491 -0.076 -0.358) 0.612 5.861 ( 0.451 -0.140 0.461) 0.660 6.449 ( -0.263 -0.052 -3.159) 3.170 6.465 ( -0.086 -0.000 -3.099) 3.101 6.523 ( 0.192 -0.117 3.444) 3.451 6.537 ( 0.145 0.027 3.404) 3.408 6.660 ( 0.132 0.084 -0.849) 0.863 6.667 ( -0.017 0.061 -0.611) 0.615 6.676 ( -0.346 0.125 0.561) 0.670 6.680 ( 0.265 -0.043 0.528) 0.593 7.053 ( -0.026 -0.186 -1.022) 1.039 7.068 ( 0.031 -0.016 -1.652) 1.652 7.074 ( 0.017 -0.264 0.861) 0.901 7.102 ( 0.074 0.026 1.352) 1.354 7.361 ( -0.609 2.135 -0.430) 2.261 7.369 ( 0.270 2.455 0.303) 2.489 7.390 ( -0.198 3.051 -0.208) 3.064 7.392 ( 0.280 2.962 0.028) 2.975 7.402 ( 0.602 -2.110 -0.494) 2.250 7.418 ( -0.111 -1.918 0.846) 2.099 7.454 ( 0.229 -3.040 -0.297) 3.063 7.461 ( -0.498 -3.301 0.324) 3.354 ======================= Grid point 23 (21/42) ======================= q-point: ( 0.28 -0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -1.306 3.992 0.000) 4.200 0.358 ( -5.767 5.929 0.000) 8.271 0.430 ( -0.272 1.395 0.000) 1.421 0.465 ( 2.552 2.942 -0.000) 3.895 0.579 ( 1.225 0.207 -0.000) 1.243 0.619 ( 1.740 2.613 -0.000) 3.139 0.698 ( -0.622 7.055 0.000) 7.083 0.820 ( -2.243 -6.316 0.000) 6.702 0.835 ( -5.660 0.907 0.000) 5.732 0.921 ( -5.835 5.769 0.000) 8.205 0.950 ( 1.263 2.369 -0.000) 2.684 1.085 ( 0.575 1.407 -0.000) 1.520 1.094 ( 1.466 0.979 -0.000) 1.763 1.189 ( 4.682 0.618 -0.000) 4.723 1.192 ( 1.767 4.637 -0.000) 4.962 1.246 ( 1.509 -5.091 -0.000) 5.310 1.257 ( 1.177 3.123 -0.000) 3.338 1.295 ( -0.719 -1.244 0.000) 1.436 1.327 ( 0.841 -4.535 -0.000) 4.612 1.345 ( 0.415 2.766 -0.000) 2.797 1.400 ( -1.800 -4.922 0.000) 5.241 1.422 ( -1.868 0.960 0.000) 2.100 1.483 ( 2.368 -1.997 -0.000) 3.098 1.575 ( -0.343 1.193 0.000) 1.242 1.663 ( -1.521 0.080 0.000) 1.523 1.752 ( 1.576 0.780 -0.000) 1.759 1.827 ( 0.373 0.741 -0.000) 0.829 1.859 ( 2.476 -2.261 -0.000) 3.353 1.907 ( -0.602 -1.233 0.000) 1.372 1.940 ( 0.302 2.386 -0.000) 2.405 1.977 ( -0.874 2.070 0.000) 2.247 2.069 ( -0.147 -1.665 -0.000) 1.672 2.139 ( 4.176 -2.116 -0.000) 4.681 2.177 ( -0.690 1.568 0.000) 1.713 2.242 ( -1.181 -0.361 0.000) 1.235 2.284 ( -0.727 -0.767 0.000) 1.057 2.412 ( 0.384 -0.937 -0.000) 1.012 2.429 ( 2.099 -2.123 -0.000) 2.985 2.536 ( 2.251 -3.097 -0.000) 3.829 2.547 ( 3.257 0.103 -0.000) 3.259 2.717 ( -1.174 0.337 0.000) 1.222 2.769 ( -4.212 -2.142 0.000) 4.725 2.772 ( -4.872 -4.137 0.000) 6.391 2.967 ( 0.376 -1.313 -0.000) 1.366 3.052 ( 1.795 0.105 -0.000) 1.798 3.053 ( -0.731 2.432 0.000) 2.540 3.080 ( -0.622 -2.770 0.000) 2.839 3.122 ( 1.340 3.532 -0.000) 3.778 3.233 ( -5.234 2.778 0.000) 5.925 3.313 ( 2.090 -0.115 -0.000) 2.093 3.411 ( 0.863 1.389 -0.000) 1.635 3.477 ( -0.030 -1.250 -0.000) 1.250 3.500 ( -0.821 4.221 0.000) 4.300 3.598 ( 3.171 2.668 -0.000) 4.144 3.608 ( -2.922 -0.910 0.000) 3.060 3.763 ( 0.768 1.005 -0.000) 1.265 3.817 ( 0.999 -2.018 -0.000) 2.252 3.834 ( -0.901 0.170 0.000) 0.917 4.318 ( 1.137 0.099 -0.000) 1.141 4.470 ( 0.603 -0.908 -0.000) 1.090 5.768 ( -0.268 0.946 0.000) 0.983 5.807 ( 0.066 -1.847 -0.000) 1.849 5.835 ( -0.188 1.743 0.000) 1.753 5.865 ( -0.164 -1.574 0.000) 1.582 6.396 ( -0.257 0.725 0.000) 0.769 6.439 ( 0.165 0.288 -0.000) 0.332 6.560 ( -0.278 -0.669 0.000) 0.725 6.579 ( 0.000 -0.460 -0.000) 0.460 6.642 ( -0.252 -0.045 0.000) 0.256 6.661 ( 0.041 -0.177 -0.000) 0.182 6.668 ( -0.172 0.235 0.000) 0.291 6.696 ( 0.053 0.179 -0.000) 0.186 7.027 ( -0.315 -0.055 0.000) 0.320 7.071 ( 0.661 -0.331 -0.000) 0.739 7.089 ( 0.214 -0.235 -0.000) 0.317 7.107 ( -0.590 -0.229 0.000) 0.633 7.333 ( -0.306 2.273 0.000) 2.293 7.384 ( 0.305 1.932 -0.000) 1.956 7.391 ( 0.123 2.495 0.000) 2.498 7.414 ( 0.720 3.174 -0.000) 3.254 7.417 ( 0.064 -2.547 -0.000) 2.548 7.432 ( -0.011 -2.202 -0.000) 2.202 7.450 ( -0.233 -2.967 -0.000) 2.976 7.452 ( 0.209 -2.028 -0.000) 2.039 ======================= Grid point 24 (22/42) ======================= q-point: (-0.53 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 1.608 -1.809 -0.559) 2.484 0.411 ( 1.137 -0.593 0.906) 1.571 0.493 ( 1.328 -2.771 -3.873) 4.944 0.508 ( 1.619 -1.130 -3.113) 3.686 0.575 ( 1.405 -0.578 1.503) 2.137 0.599 ( 0.157 0.532 0.974) 1.121 0.686 ( -0.099 -0.809 -1.623) 1.816 0.814 ( 2.707 1.432 5.824) 6.581 0.890 ( 1.308 -0.564 0.823) 1.645 0.944 ( 0.324 -0.319 0.750) 0.877 1.021 ( -3.486 -1.744 -3.329) 5.126 1.049 ( 1.478 -2.280 -0.027) 2.717 1.081 ( 0.062 -2.476 0.779) 2.597 1.119 ( -2.031 1.627 -1.602) 3.056 1.159 ( -1.133 0.284 1.592) 1.974 1.200 ( -0.239 -0.388 2.279) 2.324 1.243 ( -1.254 1.974 -2.791) 3.641 1.280 ( 1.075 -0.429 3.200) 3.403 1.332 ( -1.210 -0.614 -3.083) 3.369 1.385 ( -2.303 -1.973 -0.654) 3.102 1.402 ( 0.696 -0.579 -2.180) 2.361 1.478 ( -0.385 4.037 -4.324) 5.928 1.491 ( -0.440 0.034 1.048) 1.137 1.607 ( 0.141 3.071 1.940) 3.635 1.626 ( 0.474 0.636 2.853) 2.962 1.668 ( 2.763 -2.256 2.116) 4.147 1.809 ( 0.350 -2.647 0.050) 2.670 1.907 ( 0.977 1.200 2.640) 3.060 1.917 ( -1.700 -2.187 -5.392) 6.061 1.947 ( 0.251 0.959 -4.514) 4.621 1.995 ( 0.399 0.833 0.594) 1.099 2.043 ( -3.058 -0.327 -1.744) 3.536 2.096 ( -1.790 -1.974 5.297) 5.929 2.153 ( -2.202 0.000 -3.250) 3.926 2.179 ( -0.250 2.761 6.396) 6.971 2.251 ( -2.430 1.960 5.796) 6.583 2.379 ( 2.145 -4.105 -6.269) 7.794 2.505 ( -2.048 -2.541 -2.571) 4.155 2.531 ( 1.473 3.592 -1.496) 4.161 2.551 ( -0.909 2.808 -3.783) 4.798 2.664 ( 2.173 -1.926 3.737) 4.732 2.743 ( 2.129 0.577 7.884) 8.187 2.864 ( 1.050 1.883 -3.165) 3.830 2.962 ( 1.334 1.012 4.864) 5.144 3.001 ( 0.492 -1.989 -1.446) 2.508 3.050 ( -0.302 0.036 0.953) 1.000 3.122 ( 0.464 0.858 -4.485) 4.590 3.190 ( 3.745 -0.721 1.924) 4.272 3.283 ( -2.349 -1.031 -3.913) 4.679 3.376 ( 0.166 0.027 -0.200) 0.262 3.402 ( -2.370 -2.087 -0.210) 3.165 3.446 ( 0.048 0.696 -0.012) 0.697 3.484 ( 0.381 -0.343 1.568) 1.649 3.505 ( -0.972 1.613 0.738) 2.023 3.692 ( 1.227 -1.488 -3.023) 3.585 3.770 ( 1.730 0.267 0.140) 1.756 3.795 ( -1.846 0.396 -0.364) 1.923 3.838 ( 1.001 0.288 1.459) 1.793 4.329 ( -1.479 -0.108 -2.991) 3.338 4.405 ( -1.915 1.127 3.350) 4.020 5.777 ( 0.444 -0.704 -0.196) 0.855 5.798 ( -0.182 0.787 0.480) 0.940 5.842 ( 0.515 -0.895 -0.229) 1.058 5.865 ( -0.025 1.007 0.284) 1.046 6.441 ( 0.516 -0.385 -3.291) 3.354 6.465 ( -0.073 -0.187 -2.676) 2.683 6.526 ( -0.101 0.493 3.201) 3.240 6.540 ( -0.111 0.227 3.268) 3.278 6.657 ( 0.365 0.087 -0.692) 0.787 6.667 ( 0.411 -0.208 0.489) 0.672 6.671 ( -0.238 -0.024 -0.725) 0.763 6.686 ( -0.216 -0.018 0.629) 0.666 7.049 ( 0.299 0.041 -1.232) 1.268 7.067 ( -0.006 0.286 -0.139) 0.318 7.081 ( -0.547 0.161 -0.134) 0.586 7.102 ( 0.108 0.137 1.177) 1.190 7.348 ( 0.608 -2.225 -0.535) 2.367 7.377 ( -0.454 -2.553 0.055) 2.593 7.387 ( 0.131 -3.035 0.070) 3.039 7.401 ( -0.448 -1.175 0.019) 1.258 7.411 ( -0.224 0.793 0.331) 0.888 7.419 ( -0.415 1.748 0.543) 1.877 7.452 ( 0.407 3.081 0.170) 3.112 7.460 ( -0.275 3.066 -0.578) 3.132 ======================= Grid point 25 (23/42) ======================= q-point: ( 0.47 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -0.772 2.264 0.000) 2.392 0.430 ( -0.670 -0.707 0.000) 0.974 0.470 ( 0.185 0.684 -0.000) 0.709 0.494 ( 1.330 -0.030 -0.000) 1.331 0.557 ( -2.406 0.115 0.000) 2.409 0.622 ( 1.214 0.656 -0.000) 1.380 0.749 ( 2.350 1.844 -0.000) 2.987 0.766 ( -4.725 -6.659 0.000) 8.165 0.955 ( -4.718 0.055 0.000) 4.718 0.969 ( 0.822 0.535 -0.000) 0.981 1.040 ( 1.338 -2.156 -0.000) 2.538 1.062 ( -0.988 2.253 0.000) 2.460 1.086 ( 3.575 3.288 -0.000) 4.857 1.099 ( 2.201 -0.027 -0.000) 2.201 1.163 ( -0.145 -1.608 -0.000) 1.614 1.192 ( 3.379 1.541 -0.000) 3.713 1.251 ( 1.647 -1.646 -0.000) 2.328 1.279 ( -0.904 -0.800 0.000) 1.208 1.314 ( 0.495 2.997 -0.000) 3.038 1.361 ( -2.168 -3.266 0.000) 3.920 1.400 ( 0.979 3.294 -0.000) 3.436 1.422 ( 1.226 -0.619 -0.000) 1.373 1.490 ( -0.698 1.836 0.000) 1.964 1.651 ( -2.039 3.624 0.000) 4.158 1.693 ( 2.599 -2.431 -0.000) 3.559 1.698 ( -3.103 -1.287 0.000) 3.359 1.802 ( 0.818 -2.338 -0.000) 2.477 1.854 ( 0.590 3.687 -0.000) 3.734 1.909 ( 2.646 -1.927 -0.000) 3.274 1.927 ( -0.976 2.168 0.000) 2.378 2.016 ( 2.676 -0.616 -0.000) 2.746 2.054 ( 1.414 1.343 -0.000) 1.950 2.064 ( -0.838 0.218 0.000) 0.866 2.176 ( -0.135 -4.532 -0.000) 4.534 2.263 ( -1.501 -0.108 0.000) 1.505 2.273 ( -0.308 -2.003 0.000) 2.026 2.373 ( 1.036 1.138 -0.000) 1.538 2.387 ( -0.263 0.417 0.000) 0.493 2.450 ( 0.953 -1.518 -0.000) 1.792 2.508 ( 1.821 1.500 -0.000) 2.359 2.724 ( -1.370 -4.404 0.000) 4.612 2.799 ( -4.478 -3.180 0.000) 5.492 2.837 ( -1.297 3.941 0.000) 4.149 2.926 ( -1.900 -4.470 0.000) 4.857 3.036 ( 0.277 0.107 -0.000) 0.297 3.068 ( 0.934 -0.177 -0.000) 0.950 3.071 ( -5.427 -3.419 0.000) 6.414 3.116 ( 2.508 1.838 -0.000) 3.109 3.355 ( -0.830 -0.400 0.000) 0.921 3.361 ( -3.224 1.521 0.000) 3.564 3.371 ( 1.359 2.465 -0.000) 2.814 3.468 ( 1.435 2.043 -0.000) 2.497 3.537 ( -0.003 0.204 0.000) 0.204 3.560 ( 6.221 3.101 -0.000) 6.951 3.696 ( 1.448 2.623 -0.000) 2.996 3.769 ( 0.388 -1.282 -0.000) 1.339 3.777 ( -2.147 1.204 0.000) 2.462 3.841 ( -1.209 -1.713 0.000) 2.097 4.295 ( 1.096 -0.010 -0.000) 1.096 4.426 ( 1.746 -0.247 -0.000) 1.763 5.784 ( -0.779 -1.170 0.000) 1.406 5.784 ( 0.118 0.500 -0.000) 0.514 5.853 ( -0.924 -0.722 0.000) 1.173 5.858 ( 0.560 1.030 -0.000) 1.173 6.414 ( -0.171 0.644 0.000) 0.666 6.437 ( 0.533 0.095 -0.000) 0.541 6.559 ( -0.462 -0.208 0.000) 0.507 6.573 ( -0.301 -0.388 0.000) 0.491 6.645 ( -0.213 -0.175 0.000) 0.275 6.658 ( -0.071 -0.181 0.000) 0.195 6.677 ( -0.384 0.174 0.000) 0.421 6.691 ( 0.410 -0.129 -0.000) 0.430 7.035 ( -0.448 0.070 0.000) 0.454 7.056 ( 0.657 0.083 -0.000) 0.662 7.084 ( 0.142 0.166 -0.000) 0.218 7.112 ( -0.367 -0.183 0.000) 0.410 7.363 ( 0.019 -2.455 -0.000) 2.455 7.373 ( 0.151 -2.691 -0.000) 2.695 7.384 ( -0.579 1.939 0.000) 2.024 7.390 ( -0.003 -2.963 -0.000) 2.963 7.394 ( 0.807 -1.858 -0.000) 2.026 7.424 ( -0.208 1.830 0.000) 1.841 7.451 ( -0.073 2.527 0.000) 2.528 7.476 ( 0.613 3.546 -0.000) 3.598 ======================= Grid point 26 (24/42) ======================= q-point: (-0.53 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 -0.265 1.466) 1.490 0.385 ( 0.000 -1.454 0.933) 1.728 0.490 ( 0.000 5.419 0.983) 5.508 0.497 ( -0.000 -3.074 0.107) 3.076 0.526 ( -0.000 -3.509 -2.611) 4.374 0.542 ( -0.000 -5.680 -7.504) 9.411 0.721 ( 0.000 2.577 2.132) 3.345 0.732 ( -0.000 -0.477 -2.997) 3.035 0.899 ( 0.000 0.922 3.366) 3.490 0.939 ( -0.000 1.063 -2.261) 2.498 1.006 ( -0.000 -2.556 -0.143) 2.560 1.070 ( -0.000 1.357 -1.832) 2.279 1.152 ( -0.000 -3.136 -0.943) 3.275 1.183 ( 0.000 2.007 1.973) 2.814 1.191 ( -0.000 -3.385 -1.108) 3.562 1.242 ( 0.000 1.358 1.422) 1.967 1.251 ( -0.000 0.001 -1.763) 1.763 1.313 ( -0.000 -2.930 -0.050) 2.930 1.332 ( 0.000 3.289 -0.030) 3.289 1.355 ( -0.000 3.405 -2.814) 4.418 1.435 ( 0.000 1.458 2.934) 3.276 1.459 ( 0.000 1.442 4.188) 4.429 1.516 ( 0.000 -1.982 2.581) 3.254 1.593 ( -0.000 -0.954 -1.061) 1.427 1.605 ( 0.000 3.113 -0.323) 3.130 1.683 ( -0.000 2.416 -7.442) 7.824 1.782 ( -0.000 -4.019 0.255) 4.027 1.861 ( -0.000 2.567 -1.077) 2.784 1.954 ( 0.000 0.837 -0.018) 0.838 1.974 ( 0.000 0.348 1.540) 1.579 2.023 ( 0.000 1.714 5.290) 5.561 2.097 ( -0.000 -1.001 -3.498) 3.638 2.116 ( -0.000 -1.086 -0.834) 1.369 2.179 ( 0.000 -1.026 3.936) 4.067 2.273 ( -0.000 -0.403 -5.258) 5.273 2.279 ( 0.000 -2.143 2.610) 3.377 2.343 ( 0.000 2.664 4.935) 5.608 2.399 ( -0.000 0.512 -4.844) 4.871 2.522 ( 0.000 -2.704 3.364) 4.316 2.608 ( -0.000 -0.901 -3.225) 3.349 2.630 ( 0.000 0.245 4.113) 4.121 2.665 ( -0.000 -3.562 -3.017) 4.668 2.741 ( 0.000 -3.287 6.417) 7.210 2.877 ( -0.000 -1.331 -1.766) 2.211 2.988 ( 0.000 -1.569 0.294) 1.596 3.083 ( -0.000 0.213 -0.379) 0.435 3.086 ( -0.000 -0.676 -1.598) 1.735 3.111 ( -0.000 2.669 -4.583) 5.303 3.354 ( 0.000 2.772 6.179) 6.772 3.409 ( 0.000 -0.319 5.621) 5.630 3.444 ( -0.000 0.860 -2.879) 3.004 3.491 ( 0.000 -0.553 1.929) 2.007 3.508 ( -0.000 -2.049 -3.019) 3.649 3.592 ( 0.000 3.694 2.217) 4.308 3.649 ( -0.000 3.381 -3.448) 4.829 3.677 ( -0.000 -1.720 -7.034) 7.241 3.823 ( 0.000 -0.693 0.941) 1.169 3.849 ( 0.000 2.072 0.801) 2.221 4.373 ( 0.000 -0.272 3.565) 3.576 4.446 ( -0.000 -0.104 -2.844) 2.846 5.766 ( -0.000 -1.951 0.047) 1.952 5.790 ( 0.000 1.247 0.411) 1.313 5.828 ( -0.000 -1.857 -0.025) 1.857 5.868 ( 0.000 2.049 -0.289) 2.069 6.447 ( 0.000 1.125 2.992) 3.197 6.472 ( 0.000 0.345 1.529) 1.567 6.511 ( -0.000 -0.771 -2.176) 2.308 6.534 ( -0.000 -0.553 -2.595) 2.654 6.646 ( 0.000 -0.120 0.620) 0.631 6.662 ( -0.000 0.139 -0.681) 0.695 6.669 ( 0.000 -0.386 0.949) 1.025 6.692 ( -0.000 0.162 -0.644) 0.664 7.041 ( 0.000 0.108 1.536) 1.540 7.070 ( -0.000 -0.041 -1.128) 1.128 7.091 ( 0.000 -0.156 0.075) 0.173 7.095 ( 0.000 0.297 0.146) 0.332 7.350 ( -0.000 -2.896 -0.578) 2.953 7.380 ( -0.000 -3.441 0.267) 3.451 7.384 ( 0.000 2.582 0.765) 2.693 7.388 ( -0.000 -2.769 -0.283) 2.784 7.424 ( 0.000 1.833 0.376) 1.871 7.425 ( -0.000 -1.662 -0.059) 1.663 7.441 ( 0.000 2.661 0.022) 2.661 7.483 ( -0.000 3.477 -0.679) 3.543 ======================= Grid point 27 (25/42) ======================= q-point: (-0.35 0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 2.576 -4.857 -0.000) 5.498 0.405 ( 2.193 -2.190 -0.000) 3.099 0.492 ( 2.695 4.327 -0.000) 5.098 0.528 ( -2.303 3.969 0.000) 4.589 0.568 ( 0.989 -0.782 -0.000) 1.261 0.597 ( 2.318 0.146 -0.000) 2.323 0.714 ( 1.585 0.136 -0.000) 1.591 0.737 ( -4.772 -6.263 0.000) 7.874 0.929 ( 0.731 -2.201 -0.000) 2.320 0.980 ( -0.108 -3.272 -0.000) 3.273 1.030 ( -2.736 0.194 0.000) 2.743 1.063 ( 3.688 -1.594 -0.000) 4.018 1.083 ( 2.626 2.691 -0.000) 3.760 1.093 ( 0.813 1.120 -0.000) 1.384 1.135 ( 0.209 -1.803 -0.000) 1.816 1.163 ( 3.387 1.392 -0.000) 3.662 1.255 ( -2.174 1.916 0.000) 2.898 1.288 ( -1.369 -0.424 0.000) 1.433 1.345 ( -1.627 -0.945 0.000) 1.882 1.361 ( 2.050 -0.229 -0.000) 2.063 1.386 ( -0.425 4.803 0.000) 4.822 1.485 ( -0.516 4.141 0.000) 4.173 1.510 ( -0.411 0.854 0.000) 0.948 1.595 ( 1.654 -2.076 -0.000) 2.654 1.683 ( 0.920 -3.535 -0.000) 3.652 1.684 ( 0.696 -3.665 -0.000) 3.730 1.807 ( -1.293 4.017 0.000) 4.220 1.816 ( 0.234 -3.587 -0.000) 3.594 1.902 ( 0.775 2.065 -0.000) 2.205 1.960 ( -1.264 -2.258 0.000) 2.587 1.968 ( 1.298 1.359 -0.000) 1.879 2.050 ( 2.114 3.282 -0.000) 3.904 2.058 ( -2.165 -6.414 0.000) 6.770 2.111 ( 0.280 1.616 -0.000) 1.640 2.215 ( 0.597 -4.388 -0.000) 4.429 2.288 ( -2.331 -0.083 0.000) 2.332 2.418 ( -0.729 2.447 0.000) 2.553 2.457 ( -1.743 0.098 0.000) 1.746 2.465 ( -1.288 4.156 0.000) 4.351 2.520 ( 0.685 1.555 -0.000) 1.699 2.635 ( 0.257 -4.126 -0.000) 4.134 2.816 ( -3.352 -2.822 0.000) 4.382 2.910 ( -3.448 -2.017 0.000) 3.995 2.934 ( -0.495 3.889 0.000) 3.920 3.026 ( 1.230 -2.094 -0.000) 2.428 3.036 ( -0.278 -0.322 0.000) 0.425 3.124 ( -0.222 1.292 0.000) 1.311 3.137 ( -4.494 -1.306 0.000) 4.680 3.320 ( 1.591 1.173 -0.000) 1.976 3.370 ( 2.698 -1.098 -0.000) 2.913 3.392 ( 2.839 -0.030 -0.000) 2.839 3.484 ( 3.368 -2.457 -0.000) 4.169 3.506 ( 3.969 2.312 -0.000) 4.593 3.521 ( -1.122 3.124 0.000) 3.320 3.713 ( 0.421 3.556 -0.000) 3.581 3.771 ( -1.900 -0.046 0.000) 1.901 3.773 ( 2.224 -1.230 -0.000) 2.541 3.845 ( -0.901 -1.690 0.000) 1.915 4.282 ( 0.095 -0.078 -0.000) 0.123 4.441 ( -2.232 1.737 0.000) 2.828 5.780 ( 0.725 -0.068 -0.000) 0.729 5.794 ( -1.362 -0.206 0.000) 1.377 5.849 ( 1.332 0.082 -0.000) 1.335 5.872 ( -1.198 0.320 0.000) 1.240 6.414 ( 0.923 0.023 -0.000) 0.923 6.431 ( -0.021 0.082 0.000) 0.085 6.568 ( -0.371 0.217 0.000) 0.430 6.576 ( -0.427 -0.159 0.000) 0.455 6.646 ( -0.278 -0.121 0.000) 0.303 6.657 ( -0.067 -0.128 0.000) 0.144 6.678 ( 0.558 -0.207 -0.000) 0.596 6.687 ( -0.396 0.049 0.000) 0.400 7.044 ( 0.533 0.165 -0.000) 0.558 7.051 ( -0.660 0.163 0.000) 0.680 7.092 ( -0.092 0.574 0.000) 0.582 7.116 ( -0.471 -0.017 0.000) 0.471 7.326 ( 0.223 -1.197 -0.000) 1.217 7.327 ( 0.281 -2.296 -0.000) 2.313 7.343 ( -0.328 -1.855 0.000) 1.883 7.343 ( 0.435 -1.868 -0.000) 1.918 7.427 ( -0.586 1.284 0.000) 1.411 7.464 ( -0.409 1.566 0.000) 1.618 7.494 ( 0.019 1.821 0.000) 1.822 7.516 ( 0.695 2.066 -0.000) 2.180 ======================= Grid point 28 (26/42) ======================= q-point: (-0.35 -0.32 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.315 -2.500 -5.131) 5.716 0.380 ( -1.168 -1.037 -1.032) 1.872 0.419 ( -2.539 -5.166 -1.566) 5.966 0.443 ( -2.584 -6.431 -1.083) 7.015 0.476 ( -2.864 -3.495 -1.580) 4.787 0.586 ( -1.191 2.485 0.984) 2.927 0.746 ( -0.145 1.063 3.825) 3.973 0.766 ( -1.963 1.904 -2.741) 3.872 0.886 ( 2.519 0.071 -2.603) 3.623 0.949 ( -0.672 -0.332 -5.573) 5.623 0.984 ( -2.611 -2.363 -4.000) 5.329 1.039 ( 2.322 -2.508 -1.984) 3.952 1.099 ( 0.250 -0.954 2.599) 2.780 1.157 ( -0.205 -1.019 2.486) 2.694 1.192 ( 2.985 0.540 -0.490) 3.073 1.217 ( -0.073 0.940 -0.606) 1.121 1.252 ( 1.145 -0.001 -0.579) 1.284 1.296 ( -0.589 -0.978 2.275) 2.545 1.355 ( 0.005 0.490 0.525) 0.718 1.385 ( -0.566 0.149 -2.817) 2.877 1.480 ( 2.955 1.099 -1.748) 3.605 1.489 ( 2.189 2.157 2.420) 3.911 1.511 ( -0.370 3.160 2.443) 4.011 1.575 ( -0.178 -1.089 0.388) 1.170 1.661 ( 0.285 2.335 -1.136) 2.612 1.698 ( -0.722 0.839 -3.135) 3.325 1.759 ( 0.002 -0.002 0.079) 0.079 1.903 ( 0.497 1.391 -0.155) 1.486 1.941 ( 1.001 -2.567 1.811) 3.297 1.979 ( 0.212 1.762 1.153) 2.117 2.030 ( 1.055 -0.095 -4.246) 4.376 2.086 ( -1.540 0.273 -0.804) 1.758 2.112 ( 0.629 -0.158 -0.704) 0.957 2.151 ( 3.523 1.666 4.356) 5.845 2.205 ( 0.811 -3.445 0.684) 3.604 2.229 ( 2.026 -2.260 -0.158) 3.039 2.374 ( 0.147 1.048 0.610) 1.222 2.448 ( 2.280 -1.176 5.333) 5.918 2.487 ( -4.128 2.355 -1.102) 4.878 2.600 ( -0.234 -0.023 3.773) 3.780 2.617 ( -2.108 -2.888 -4.616) 5.839 2.633 ( 0.309 0.372 2.334) 2.384 2.767 ( -6.310 -1.675 3.758) 7.533 2.830 ( -2.989 -5.133 1.825) 6.214 2.985 ( 0.042 0.629 1.090) 1.259 3.056 ( -0.208 -0.333 0.085) 0.402 3.071 ( 0.209 -0.620 -1.110) 1.288 3.209 ( -2.038 2.033 -2.044) 3.530 3.327 ( 3.421 -0.370 4.547) 5.703 3.378 ( 2.055 -2.462 -0.882) 3.327 3.456 ( -0.189 3.516 -0.861) 3.625 3.485 ( -0.634 0.537 -2.003) 2.169 3.527 ( 1.530 1.427 -3.546) 4.117 3.621 ( 1.944 1.363 -5.025) 5.558 3.668 ( -5.195 -1.507 -0.981) 5.497 3.726 ( -0.341 1.447 -1.723) 2.275 3.805 ( 0.597 -0.848 1.763) 2.045 3.877 ( 2.427 2.743 1.326) 3.895 4.358 ( 0.889 -0.054 3.716) 3.821 4.425 ( 1.514 -0.302 -2.782) 3.181 5.744 ( -0.862 -1.104 0.296) 1.431 5.805 ( 0.219 0.460 0.465) 0.690 5.812 ( -1.044 -0.774 -0.093) 1.303 5.893 ( 0.643 1.126 -0.145) 1.305 6.465 ( 0.230 0.922 2.933) 3.083 6.479 ( 0.168 0.340 2.424) 2.454 6.503 ( -0.516 -0.420 -2.950) 3.024 6.525 ( -0.148 -0.495 -2.589) 2.640 6.645 ( -0.165 -0.137 0.642) 0.677 6.663 ( -0.129 -0.255 0.818) 0.867 6.667 ( -0.232 0.026 -0.547) 0.595 6.691 ( 0.271 -0.019 -0.509) 0.577 7.046 ( -0.252 0.088 1.567) 1.589 7.072 ( -0.112 0.250 -0.917) 0.957 7.087 ( 0.262 -0.094 0.341) 0.440 7.101 ( 0.122 0.312 -0.052) 0.339 7.306 ( -0.473 -2.276 -0.009) 2.324 7.327 ( -0.020 -2.076 -0.436) 2.121 7.344 ( 0.264 -1.760 -0.159) 1.787 7.392 ( 1.080 -0.843 -0.150) 1.378 7.425 ( -0.120 1.618 0.889) 1.850 7.451 ( -0.049 1.118 0.119) 1.125 7.486 ( -0.401 1.710 0.142) 1.762 7.532 ( 0.367 2.127 -0.756) 2.287 ======================= Grid point 30 (27/42) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.758 -0.000 1.242) 1.455 0.408 ( -4.641 0.000 0.143) 4.643 0.428 ( -2.488 0.000 -4.583) 5.215 0.443 ( -5.719 0.000 -1.786) 5.991 0.531 ( -5.140 0.000 -0.969) 5.230 0.604 ( 1.169 -0.000 1.110) 1.612 0.779 ( 1.151 -0.000 6.307) 6.412 0.817 ( -0.722 0.000 -6.927) 6.964 0.821 ( 4.212 -0.000 0.768) 4.282 0.934 ( -0.925 0.000 0.460) 1.033 1.008 ( -2.281 0.000 -6.542) 6.928 1.020 ( -2.302 0.000 -1.573) 2.788 1.099 ( -0.033 -0.000 4.298) 4.299 1.116 ( 1.669 -0.000 -1.067) 1.981 1.146 ( 2.038 0.000 -2.007) 2.860 1.218 ( 2.806 -0.000 0.050) 2.807 1.232 ( 0.597 0.000 -2.486) 2.557 1.285 ( 0.226 -0.000 2.650) 2.660 1.376 ( -1.011 0.000 -0.668) 1.211 1.384 ( 4.666 -0.000 -2.990) 5.542 1.403 ( -0.054 0.000 -0.596) 0.599 1.471 ( 1.123 -0.000 0.814) 1.387 1.561 ( -0.948 -0.000 1.827) 2.059 1.566 ( -0.098 -0.000 1.512) 1.515 1.690 ( -1.372 -0.000 3.830) 4.068 1.719 ( -0.424 0.000 -3.252) 3.280 1.770 ( 2.601 -0.000 -1.223) 2.874 1.810 ( 2.203 0.000 -4.383) 4.905 1.941 ( 0.665 -0.000 6.255) 6.290 1.962 ( 1.432 -0.000 -0.714) 1.600 2.017 ( 1.533 -0.000 1.376) 2.060 2.089 ( 1.265 -0.000 1.770) 2.176 2.107 ( 0.713 0.000 -3.322) 3.398 2.110 ( 3.298 0.000 -4.019) 5.199 2.166 ( -0.310 -0.000 2.403) 2.423 2.193 ( -4.075 0.000 1.142) 4.232 2.388 ( 0.621 0.000 -3.319) 3.377 2.399 ( 2.016 -0.000 3.258) 3.831 2.579 ( -1.613 -0.000 2.492) 2.969 2.609 ( -1.554 -0.000 5.460) 5.677 2.632 ( 0.220 -0.000 1.327) 1.345 2.644 ( -3.624 0.000 -5.037) 6.205 2.831 ( -4.588 0.000 2.904) 5.430 2.906 ( -6.353 0.000 1.847) 6.616 2.994 ( 0.120 0.000 -0.974) 0.982 3.047 ( 1.819 -0.000 0.041) 1.820 3.098 ( -3.953 0.000 3.069) 5.004 3.183 ( 2.711 -0.000 3.961) 4.799 3.295 ( 2.434 0.000 -2.941) 3.817 3.346 ( -0.270 0.000 -2.518) 2.532 3.462 ( 2.537 0.000 -4.218) 4.922 3.464 ( 2.310 0.000 -3.730) 4.387 3.546 ( -1.835 0.000 0.162) 1.843 3.632 ( 1.378 0.000 -1.787) 2.256 3.726 ( -3.690 0.000 -1.478) 3.975 3.745 ( 0.155 -0.000 1.469) 1.477 3.774 ( 0.193 -0.000 0.864) 0.886 3.841 ( 3.611 -0.000 0.603) 3.661 4.339 ( 1.262 -0.000 4.309) 4.490 4.398 ( 0.682 0.000 -3.073) 3.148 5.759 ( -1.550 0.000 0.051) 1.551 5.799 ( 0.775 -0.000 0.460) 0.901 5.834 ( -1.834 0.000 -0.476) 1.895 5.883 ( 1.322 -0.000 0.239) 1.344 6.468 ( 0.819 -0.000 2.946) 3.057 6.469 ( 0.294 -0.000 3.054) 3.068 6.516 ( -0.864 0.000 -3.475) 3.581 6.526 ( -0.433 0.000 -2.924) 2.956 6.648 ( -0.323 -0.000 0.704) 0.775 6.664 ( -0.130 -0.000 0.794) 0.804 6.673 ( -0.399 0.000 -0.614) 0.732 6.682 ( 0.543 -0.000 -0.395) 0.671 7.054 ( -0.565 -0.000 1.457) 1.563 7.076 ( 0.655 -0.000 1.282) 1.439 7.083 ( -0.627 0.000 -1.438) 1.569 7.098 ( 0.436 0.000 -0.362) 0.567 7.297 ( -0.842 0.000 -0.210) 0.868 7.314 ( -0.508 0.000 -0.337) 0.610 7.317 ( 0.650 -0.000 -0.013) 0.650 7.357 ( 1.609 -0.000 -0.009) 1.609 7.442 ( -0.187 -0.000 0.930) 0.949 7.464 ( -0.163 0.000 -0.450) 0.479 7.511 ( -0.484 0.000 0.279) 0.559 7.543 ( 0.609 0.000 -0.608) 0.861 ======================= Grid point 31 (28/42) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.116 ( -0.000 0.000 -8.089) 8.089 0.141 ( -0.000 0.000 -6.117) 6.117 0.345 ( 0.000 -0.000 3.863) 3.863 0.390 ( -0.000 0.000 -2.899) 2.899 0.431 ( 0.000 -0.000 0.547) 0.547 0.519 ( -0.000 0.000 -19.454) 19.454 0.617 ( -0.000 0.000 -6.686) 6.686 0.651 ( 0.000 -0.000 3.683) 3.683 0.822 ( -0.000 0.000 -3.201) 3.201 0.880 ( 0.000 -0.000 3.925) 3.925 0.998 ( 0.000 -0.000 5.182) 5.182 1.063 ( 0.000 -0.000 0.435) 0.435 1.103 ( -0.000 0.000 -10.774) 10.774 1.120 ( -0.000 0.000 -2.277) 2.277 1.200 ( 0.000 -0.000 6.314) 6.314 1.216 ( 0.000 -0.000 1.485) 1.485 1.225 ( 0.000 -0.000 0.072) 0.072 1.337 ( -0.000 0.000 -2.127) 2.127 1.345 ( 0.000 -0.000 0.781) 0.781 1.380 ( 0.000 -0.000 1.603) 1.603 1.523 ( -0.000 0.000 -0.240) 0.240 1.530 ( 0.000 -0.000 0.334) 0.334 1.597 ( -0.000 0.000 -5.352) 5.352 1.609 ( 0.000 -0.000 1.462) 1.462 1.648 ( 0.000 -0.000 7.589) 7.589 1.731 ( -0.000 0.000 -1.435) 1.435 1.768 ( 0.000 -0.000 4.003) 4.003 1.811 ( -0.000 0.000 -8.392) 8.392 1.938 ( -0.000 0.000 -1.986) 1.986 1.949 ( -0.000 0.000 -2.731) 2.731 2.019 ( 0.000 -0.000 1.314) 1.314 2.077 ( 0.000 -0.000 1.510) 1.510 2.162 ( -0.000 0.000 -1.656) 1.656 2.209 ( 0.000 -0.000 4.798) 4.798 2.217 ( 0.000 -0.000 1.565) 1.565 2.302 ( -0.000 0.000 -10.367) 10.367 2.307 ( 0.000 -0.000 4.562) 4.562 2.471 ( 0.000 -0.000 3.155) 3.155 2.537 ( 0.000 -0.000 2.271) 2.271 2.616 ( 0.000 -0.000 0.997) 0.997 2.634 ( 0.000 -0.000 6.647) 6.647 2.770 ( 0.000 -0.000 1.340) 1.340 2.787 ( 0.000 -0.000 8.737) 8.737 2.844 ( 0.000 -0.000 8.634) 8.634 2.970 ( -0.000 0.000 -6.200) 6.200 3.002 ( -0.000 0.000 -0.967) 0.967 3.059 ( 0.000 -0.000 1.864) 1.864 3.165 ( -0.000 0.000 -2.995) 2.995 3.215 ( -0.000 0.000 -7.638) 7.638 3.351 ( -0.000 0.000 -8.447) 8.447 3.460 ( -0.000 0.000 -0.071) 0.071 3.504 ( -0.000 0.000 -6.516) 6.516 3.525 ( 0.000 -0.000 0.237) 0.237 3.560 ( 0.000 -0.000 1.080) 1.080 3.596 ( 0.000 -0.000 5.731) 5.731 3.706 ( -0.000 0.000 -1.716) 1.716 3.820 ( 0.000 -0.000 0.024) 0.024 3.981 ( 0.000 -0.000 1.720) 1.720 4.367 ( -0.000 0.000 -3.420) 3.420 4.428 ( 0.000 -0.000 2.628) 2.628 5.736 ( 0.000 -0.000 0.559) 0.559 5.790 ( 0.000 -0.000 0.036) 0.036 5.827 ( 0.000 -0.000 0.562) 0.562 5.905 ( -0.000 0.000 -0.262) 0.262 6.415 ( -0.000 0.000 -3.249) 3.249 6.460 ( -0.000 0.000 -2.372) 2.372 6.550 ( 0.000 -0.000 3.114) 3.114 6.563 ( 0.000 -0.000 3.531) 3.531 6.647 ( -0.000 0.000 -0.772) 0.772 6.664 ( 0.000 -0.000 1.282) 1.282 6.678 ( 0.000 -0.000 0.773) 0.773 6.679 ( -0.000 0.000 -0.922) 0.922 7.042 ( -0.000 0.000 -1.353) 1.353 7.081 ( 0.000 -0.000 1.602) 1.602 7.094 ( 0.000 -0.000 0.118) 0.118 7.105 ( -0.000 0.000 -0.535) 0.535 7.275 ( 0.000 -0.000 0.027) 0.027 7.293 ( -0.000 0.000 -0.672) 0.672 7.337 ( 0.000 -0.000 0.734) 0.734 7.385 ( -0.000 0.000 -0.901) 0.901 7.464 ( 0.000 -0.000 0.122) 0.122 7.464 ( 0.000 -0.000 1.476) 1.476 7.505 ( 0.000 -0.000 0.414) 0.414 7.531 ( -0.000 0.000 -1.442) 1.442 ======================= Grid point 32 (29/42) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 4.437 -0.000 -0.000) 4.437 0.286 ( 5.584 -0.000 -0.000) 5.584 0.472 ( 7.325 -0.000 -0.000) 7.325 0.504 ( 2.645 -0.000 -0.000) 2.645 0.512 ( 4.801 -0.000 -0.000) 4.801 0.563 ( 5.144 -0.000 -0.000) 5.144 0.699 ( 1.816 -0.000 -0.000) 1.816 0.798 ( -8.250 0.000 0.000) 8.250 0.826 ( 7.301 -0.000 -0.000) 7.301 0.916 ( -1.505 0.000 0.000) 1.505 0.928 ( 7.715 -0.000 -0.000) 7.715 1.048 ( -0.887 0.000 0.000) 0.887 1.079 ( 0.603 -0.000 -0.000) 0.603 1.098 ( 3.849 -0.000 -0.000) 3.849 1.149 ( -3.550 0.000 0.000) 3.550 1.161 ( -3.449 0.000 0.000) 3.449 1.311 ( -0.637 0.000 0.000) 0.637 1.318 ( 1.601 -0.000 -0.000) 1.601 1.328 ( -1.058 0.000 0.000) 1.058 1.354 ( -2.756 0.000 0.000) 2.756 1.507 ( -1.071 0.000 0.000) 1.071 1.519 ( -0.548 0.000 0.000) 0.548 1.556 ( 0.805 -0.000 -0.000) 0.805 1.570 ( -2.533 0.000 0.000) 2.533 1.619 ( -0.199 0.000 0.000) 0.199 1.631 ( -0.933 0.000 0.000) 0.933 1.788 ( -1.348 0.000 0.000) 1.348 1.839 ( 1.946 -0.000 -0.000) 1.946 1.911 ( -0.786 0.000 0.000) 0.786 1.948 ( 1.538 -0.000 -0.000) 1.538 2.004 ( -4.008 0.000 0.000) 4.008 2.060 ( -4.514 0.000 0.000) 4.514 2.096 ( -1.376 0.000 0.000) 1.376 2.118 ( 1.399 -0.000 -0.000) 1.399 2.128 ( 0.207 -0.000 -0.000) 0.207 2.293 ( 2.767 -0.000 -0.000) 2.767 2.479 ( -1.578 0.000 0.000) 1.578 2.504 ( -5.562 0.000 0.000) 5.562 2.506 ( 1.719 -0.000 -0.000) 1.719 2.523 ( -0.442 0.000 0.000) 0.442 2.617 ( -1.527 0.000 0.000) 1.527 2.857 ( -3.415 0.000 0.000) 3.415 2.944 ( 3.139 -0.000 -0.000) 3.139 2.948 ( 4.095 -0.000 -0.000) 4.095 2.964 ( -1.962 0.000 0.000) 1.962 3.042 ( -1.135 0.000 0.000) 1.135 3.150 ( 1.355 -0.000 -0.000) 1.355 3.174 ( -0.230 0.000 0.000) 0.230 3.255 ( 3.684 -0.000 -0.000) 3.684 3.276 ( 5.401 -0.000 -0.000) 5.401 3.339 ( 4.966 -0.000 -0.000) 4.966 3.402 ( -3.099 0.000 0.000) 3.099 3.506 ( -1.996 0.000 0.000) 1.996 3.589 ( -0.944 0.000 0.000) 0.944 3.703 ( 2.416 -0.000 -0.000) 2.416 3.778 ( 3.295 -0.000 -0.000) 3.295 3.791 ( -1.185 0.000 0.000) 1.185 3.819 ( -2.554 0.000 0.000) 2.554 4.291 ( -1.031 0.000 0.000) 1.031 4.543 ( -5.003 0.000 0.000) 5.003 5.762 ( 0.873 -0.000 -0.000) 0.873 5.817 ( -1.003 0.000 0.000) 1.003 5.821 ( 1.421 -0.000 -0.000) 1.421 5.896 ( -0.656 0.000 0.000) 0.656 6.395 ( 0.872 -0.000 -0.000) 0.872 6.433 ( -0.039 0.000 0.000) 0.039 6.576 ( -0.120 0.000 0.000) 0.120 6.581 ( -0.316 0.000 0.000) 0.316 6.653 ( 0.239 -0.000 -0.000) 0.239 6.653 ( -0.474 0.000 0.000) 0.474 6.667 ( 0.359 -0.000 -0.000) 0.359 6.692 ( -0.028 0.000 0.000) 0.028 7.033 ( 0.460 -0.000 -0.000) 0.460 7.072 ( -1.025 0.000 0.000) 1.025 7.097 ( -0.019 0.000 0.000) 0.019 7.135 ( -1.017 0.000 0.000) 1.017 7.290 ( 0.622 -0.000 -0.000) 0.622 7.302 ( 0.998 -0.000 -0.000) 0.998 7.327 ( -0.505 0.000 0.000) 0.505 7.340 ( -0.720 0.000 0.000) 0.720 7.450 ( -0.626 0.000 0.000) 0.626 7.487 ( -0.308 0.000 0.000) 0.308 7.510 ( 0.176 -0.000 -0.000) 0.176 7.522 ( 0.591 -0.000 -0.000) 0.591 ======================= Grid point 36 (30/42) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 0.000 6.581 0.000) 6.581 0.315 ( 0.000 3.339 0.000) 3.339 0.429 ( 0.000 2.359 0.000) 2.359 0.509 ( 0.000 1.585 0.000) 1.585 0.592 ( 0.000 1.178 0.000) 1.178 0.630 ( 0.000 5.537 0.000) 5.537 0.728 ( 0.000 10.647 0.000) 10.647 0.737 ( 0.000 2.709 0.000) 2.709 0.797 ( -0.000 -6.551 -0.000) 6.551 0.861 ( 0.000 3.594 0.000) 3.594 0.965 ( 0.000 1.448 0.000) 1.448 1.085 ( 0.000 1.172 0.000) 1.172 1.109 ( 0.000 1.221 0.000) 1.221 1.207 ( 0.000 4.850 0.000) 4.850 1.247 ( 0.000 2.376 0.000) 2.376 1.257 ( -0.000 -4.360 -0.000) 4.360 1.269 ( 0.000 2.201 0.000) 2.201 1.290 ( 0.000 0.419 0.000) 0.419 1.337 ( -0.000 -6.579 -0.000) 6.579 1.350 ( 0.000 2.533 0.000) 2.533 1.382 ( -0.000 -3.645 -0.000) 3.645 1.392 ( -0.000 -1.245 -0.000) 1.245 1.511 ( -0.000 -2.594 -0.000) 2.594 1.574 ( 0.000 0.730 0.000) 0.730 1.648 ( -0.000 -0.285 -0.000) 0.285 1.772 ( 0.000 1.057 0.000) 1.057 1.825 ( 0.000 0.506 0.000) 0.506 1.891 ( -0.000 -4.045 -0.000) 4.045 1.905 ( -0.000 -0.665 -0.000) 0.665 1.942 ( 0.000 3.562 0.000) 3.562 1.963 ( 0.000 1.853 0.000) 1.853 2.068 ( -0.000 -2.035 -0.000) 2.035 2.170 ( 0.000 1.358 0.000) 1.358 2.207 ( 0.000 0.107 0.000) 0.107 2.226 ( -0.000 -0.758 -0.000) 0.758 2.245 ( -0.000 -4.503 -0.000) 4.503 2.423 ( -0.000 -0.118 -0.000) 0.118 2.456 ( -0.000 -0.849 -0.000) 0.849 2.559 ( -0.000 -3.220 -0.000) 3.220 2.594 ( 0.000 0.634 0.000) 0.634 2.707 ( -0.000 -4.859 -0.000) 4.859 2.709 ( -0.000 -0.628 -0.000) 0.628 2.712 ( -0.000 -3.734 -0.000) 3.734 2.975 ( -0.000 -2.909 -0.000) 2.909 3.044 ( 0.000 4.312 0.000) 4.312 3.064 ( -0.000 -2.513 -0.000) 2.513 3.121 ( 0.000 2.365 0.000) 2.365 3.132 ( 0.000 4.173 0.000) 4.173 3.144 ( 0.000 1.446 0.000) 1.446 3.339 ( -0.000 -1.504 -0.000) 1.504 3.451 ( 0.000 8.114 0.000) 8.114 3.456 ( 0.000 0.186 0.000) 0.186 3.477 ( -0.000 -1.197 -0.000) 1.197 3.578 ( -0.000 -3.119 -0.000) 3.119 3.629 ( 0.000 2.994 0.000) 2.994 3.775 ( 0.000 1.515 0.000) 1.515 3.824 ( 0.000 0.204 0.000) 0.204 3.827 ( -0.000 -2.277 -0.000) 2.277 4.329 ( 0.000 0.075 0.000) 0.075 4.473 ( 0.000 0.490 0.000) 0.490 5.765 ( 0.000 1.090 0.000) 1.090 5.807 ( -0.000 -2.258 -0.000) 2.258 5.833 ( 0.000 2.046 0.000) 2.046 5.864 ( -0.000 -1.856 -0.000) 1.856 6.394 ( 0.000 0.824 0.000) 0.824 6.441 ( 0.000 0.340 0.000) 0.340 6.557 ( -0.000 -0.788 -0.000) 0.788 6.579 ( -0.000 -0.546 -0.000) 0.546 6.640 ( 0.000 0.007 0.000) 0.007 6.662 ( -0.000 -0.201 -0.000) 0.201 6.666 ( 0.000 0.229 0.000) 0.229 6.696 ( 0.000 0.278 0.000) 0.278 7.024 ( -0.000 -0.074 -0.000) 0.074 7.080 ( -0.000 -0.282 -0.000) 0.282 7.091 ( -0.000 -0.041 -0.000) 0.041 7.098 ( -0.000 -0.248 -0.000) 0.248 7.330 ( 0.000 2.332 0.000) 2.332 7.387 ( 0.000 1.764 0.000) 1.764 7.392 ( 0.000 2.612 0.000) 2.612 7.417 ( -0.000 -2.879 -0.000) 2.879 7.422 ( 0.000 3.744 0.000) 3.744 7.432 ( -0.000 -2.886 -0.000) 2.886 7.447 ( -0.000 -2.961 -0.000) 2.961 7.454 ( -0.000 -1.845 -0.000) 1.845 ======================= Grid point 41 (31/42) ======================= q-point: ( 0.38 -0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -2.193 0.968 0.000) 2.397 0.397 ( -2.821 -0.260 0.000) 2.833 0.485 ( 1.208 -0.749 -0.000) 1.421 0.497 ( -0.624 4.523 0.000) 4.566 0.552 ( 1.851 -3.225 -0.000) 3.719 0.657 ( 2.457 1.582 -0.000) 2.922 0.684 ( -3.615 -8.018 0.000) 8.795 0.794 ( 1.926 1.337 -0.000) 2.344 0.855 ( -5.022 2.505 0.000) 5.612 0.987 ( 0.885 1.338 -0.000) 1.604 0.995 ( -3.175 3.611 0.000) 4.808 1.104 ( 2.636 -0.607 -0.000) 2.705 1.116 ( -0.288 1.676 0.000) 1.701 1.157 ( 2.485 -3.541 -0.000) 4.327 1.181 ( 2.527 -1.860 -0.000) 3.137 1.253 ( -1.646 -3.321 0.000) 3.707 1.265 ( 3.781 0.257 -0.000) 3.790 1.283 ( 1.010 3.725 -0.000) 3.860 1.328 ( 1.042 0.309 -0.000) 1.087 1.335 ( -0.154 -0.065 0.000) 0.167 1.395 ( -0.510 2.194 0.000) 2.253 1.461 ( -2.460 4.422 0.000) 5.060 1.462 ( 1.809 -0.581 -0.000) 1.900 1.617 ( -1.325 3.614 0.000) 3.849 1.642 ( -2.308 -1.930 0.000) 3.008 1.745 ( 2.755 -2.330 -0.000) 3.608 1.811 ( -0.055 -1.995 -0.000) 1.995 1.863 ( 0.497 1.890 -0.000) 1.954 1.911 ( -0.463 2.088 0.000) 2.138 1.961 ( 2.465 1.187 -0.000) 2.736 2.041 ( -1.350 3.892 0.000) 4.119 2.043 ( -1.312 -1.353 0.000) 1.885 2.099 ( 4.570 -2.029 -0.000) 5.000 2.181 ( 0.640 -1.375 -0.000) 1.516 2.228 ( -1.910 -1.595 0.000) 2.488 2.267 ( -1.437 -0.824 0.000) 1.657 2.387 ( 0.596 -1.641 -0.000) 1.746 2.409 ( 2.676 0.193 -0.000) 2.683 2.477 ( 1.443 -3.208 -0.000) 3.518 2.549 ( 2.508 0.150 -0.000) 2.512 2.683 ( -2.650 -2.335 0.000) 3.532 2.706 ( -4.834 -3.243 0.000) 5.821 2.763 ( -5.722 -0.116 0.000) 5.723 2.898 ( -1.017 -5.609 0.000) 5.701 3.018 ( -0.849 -3.133 0.000) 3.246 3.070 ( 3.931 1.217 -0.000) 4.115 3.081 ( 0.531 0.030 -0.000) 0.532 3.167 ( 2.203 1.246 -0.000) 2.531 3.279 ( -5.344 2.152 0.000) 5.761 3.348 ( 0.219 3.609 0.000) 3.616 3.411 ( 2.928 0.090 -0.000) 2.929 3.477 ( -0.330 0.865 0.000) 0.926 3.541 ( 0.371 1.059 -0.000) 1.122 3.655 ( -5.525 4.043 0.000) 6.846 3.657 ( 3.739 3.633 -0.000) 5.213 3.766 ( 1.639 -0.446 -0.000) 1.699 3.779 ( 0.496 -1.977 -0.000) 2.038 3.835 ( 0.001 0.268 0.000) 0.268 4.318 ( 1.080 -0.068 -0.000) 1.082 4.461 ( 1.589 -0.331 -0.000) 1.623 5.771 ( -0.580 -1.964 0.000) 2.047 5.786 ( 0.026 0.922 0.000) 0.922 5.836 ( -0.727 -1.509 0.000) 1.675 5.868 ( 0.376 1.775 -0.000) 1.815 6.412 ( -0.050 0.960 0.000) 0.962 6.445 ( 0.296 0.309 -0.000) 0.428 6.549 ( -0.541 -0.557 0.000) 0.776 6.569 ( -0.153 -0.615 0.000) 0.633 6.641 ( -0.200 -0.145 0.000) 0.247 6.657 ( -0.040 -0.331 0.000) 0.333 6.672 ( -0.165 0.199 0.000) 0.258 6.697 ( 0.196 0.006 -0.000) 0.196 7.027 ( -0.344 0.012 0.000) 0.344 7.069 ( 0.677 0.109 -0.000) 0.685 7.088 ( 0.268 0.069 -0.000) 0.277 7.103 ( -0.547 -0.157 0.000) 0.569 7.360 ( -0.273 -3.318 -0.000) 3.329 7.376 ( 0.139 -2.843 -0.000) 2.846 7.377 ( -0.200 2.418 0.000) 2.426 7.391 ( 0.078 -2.931 -0.000) 2.932 7.412 ( 1.001 -1.081 -0.000) 1.473 7.421 ( -0.121 1.765 0.000) 1.769 7.447 ( -0.380 2.213 0.000) 2.246 7.486 ( 0.442 3.612 -0.000) 3.639 ======================= Grid point 43 (32/42) ======================= q-point: (-0.43 -0.57 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.646 -3.746 -0.000) 3.802 0.416 ( -1.057 -0.276 0.000) 1.092 0.477 ( -1.881 0.893 0.000) 2.082 0.480 ( -2.320 -0.615 0.000) 2.400 0.564 ( -1.594 -0.076 0.000) 1.596 0.650 ( -4.108 -5.404 0.000) 6.789 0.653 ( 2.034 2.882 -0.000) 3.528 0.766 ( 3.613 1.199 -0.000) 3.807 0.952 ( -4.193 -0.991 0.000) 4.308 0.961 ( 2.097 -1.004 -0.000) 2.325 0.987 ( 0.800 -2.134 -0.000) 2.280 1.064 ( 0.297 -4.383 -0.000) 4.393 1.119 ( 0.049 1.374 0.000) 1.375 1.143 ( 2.359 2.438 -0.000) 3.393 1.155 ( 0.154 2.423 0.000) 2.428 1.190 ( 0.883 -1.005 -0.000) 1.338 1.233 ( 0.056 -0.002 -0.000) 0.056 1.307 ( -1.936 -2.809 0.000) 3.412 1.312 ( 3.703 3.353 -0.000) 4.995 1.385 ( -0.769 4.311 0.000) 4.379 1.410 ( 2.910 0.140 -0.000) 2.914 1.463 ( -1.780 3.114 0.000) 3.587 1.516 ( 1.350 1.094 -0.000) 1.738 1.621 ( 1.269 -4.602 -0.000) 4.774 1.675 ( -1.608 -0.271 0.000) 1.631 1.713 ( 1.815 -0.334 -0.000) 1.845 1.777 ( -1.488 3.348 0.000) 3.664 1.836 ( 1.604 -4.684 -0.000) 4.951 1.940 ( 3.651 3.282 -0.000) 4.909 1.978 ( -0.991 1.373 0.000) 1.693 1.989 ( 3.238 -1.682 -0.000) 3.649 2.041 ( 0.642 -3.668 -0.000) 3.724 2.095 ( 2.060 3.077 -0.000) 3.703 2.112 ( -0.018 0.020 0.000) 0.028 2.225 ( -3.335 -3.473 0.000) 4.815 2.225 ( 0.622 -3.172 -0.000) 3.233 2.408 ( 0.013 1.800 0.000) 1.800 2.427 ( -2.744 3.536 0.000) 4.476 2.439 ( -0.728 0.003 0.000) 0.728 2.535 ( 0.866 1.039 -0.000) 1.353 2.657 ( 1.588 -2.507 -0.000) 2.967 2.740 ( -4.505 -2.875 0.000) 5.344 2.838 ( -3.500 -4.601 0.000) 5.781 2.888 ( -5.417 1.311 0.000) 5.573 3.025 ( -4.951 -1.227 0.000) 5.101 3.039 ( 0.948 0.152 -0.000) 0.960 3.051 ( 0.927 -1.298 -0.000) 1.596 3.138 ( 1.673 0.536 -0.000) 1.757 3.332 ( 1.467 -0.281 -0.000) 1.493 3.376 ( -1.855 0.237 0.000) 1.870 3.460 ( 1.910 4.698 -0.000) 5.072 3.503 ( -0.347 1.424 0.000) 1.465 3.537 ( 2.248 0.054 -0.000) 2.249 3.619 ( 6.412 2.895 -0.000) 7.035 3.722 ( 0.836 0.524 -0.000) 0.986 3.748 ( -0.416 -0.994 0.000) 1.078 3.790 ( -4.549 -1.619 0.000) 4.828 3.820 ( 2.363 1.043 -0.000) 2.583 4.294 ( 1.071 -0.066 -0.000) 1.073 4.429 ( 0.841 0.342 -0.000) 0.907 5.766 ( -1.523 -0.787 0.000) 1.715 5.792 ( 0.540 0.287 -0.000) 0.612 5.843 ( -1.698 -0.341 0.000) 1.732 5.874 ( 1.265 0.665 -0.000) 1.429 6.426 ( 0.214 0.598 -0.000) 0.635 6.437 ( 0.702 -0.030 -0.000) 0.702 6.557 ( -0.750 0.021 0.000) 0.750 6.566 ( -0.548 -0.367 0.000) 0.660 6.641 ( -0.228 -0.226 0.000) 0.321 6.654 ( -0.210 -0.167 0.000) 0.268 6.679 ( -0.356 0.093 0.000) 0.368 6.689 ( 0.508 -0.168 -0.000) 0.535 7.036 ( -0.599 0.078 0.000) 0.604 7.059 ( 0.806 0.187 -0.000) 0.827 7.090 ( -0.066 0.537 0.000) 0.541 7.108 ( -0.372 -0.294 0.000) 0.474 7.318 ( -0.696 -2.029 0.000) 2.145 7.332 ( 0.106 -1.664 -0.000) 1.667 7.340 ( 0.192 -2.174 -0.000) 2.183 7.366 ( 1.513 -1.054 -0.000) 1.844 7.419 ( -0.305 1.453 0.000) 1.484 7.456 ( -0.435 1.371 0.000) 1.438 7.492 ( -0.273 1.713 0.000) 1.735 7.529 ( 0.693 2.136 -0.000) 2.245 ======================= Grid point 45 (33/42) ======================= q-point: (-0.43 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -0.000 -2.353 -4.687) 5.244 0.355 ( -0.000 -2.380 -1.568) 2.851 0.384 ( -0.000 -8.118 -5.145) 9.611 0.426 ( 0.000 -5.167 1.501) 5.380 0.445 ( -0.000 -4.377 -1.106) 4.515 0.574 ( 0.000 3.498 0.660) 3.559 0.739 ( -0.000 0.736 -4.636) 4.694 0.744 ( 0.000 -0.187 5.542) 5.545 0.916 ( -0.000 1.788 -2.663) 3.207 0.942 ( -0.000 -0.863 -6.096) 6.157 0.958 ( -0.000 -2.070 -7.142) 7.436 1.073 ( 0.000 -1.332 1.827) 2.261 1.101 ( -0.000 -1.861 0.094) 1.863 1.147 ( 0.000 -0.683 1.095) 1.290 1.214 ( 0.000 0.894 0.736) 1.158 1.229 ( -0.000 -2.384 -3.028) 3.854 1.245 ( 0.000 -0.682 0.768) 1.028 1.297 ( 0.000 0.575 5.234) 5.266 1.358 ( -0.000 0.449 -0.746) 0.871 1.376 ( -0.000 -0.169 -2.481) 2.487 1.498 ( 0.000 -0.057 1.760) 1.761 1.504 ( 0.000 3.119 5.659) 6.461 1.527 ( -0.000 6.375 -4.753) 7.951 1.573 ( 0.000 -1.102 0.447) 1.189 1.676 ( -0.000 3.894 -2.042) 4.397 1.714 ( 0.000 -3.309 2.839) 4.360 1.726 ( -0.000 2.289 -5.207) 5.688 1.913 ( 0.000 2.112 -0.173) 2.119 1.948 ( -0.000 -1.431 0.097) 1.434 1.974 ( 0.000 -0.435 3.358) 3.386 2.052 ( 0.000 1.465 0.312) 1.498 2.071 ( -0.000 -1.346 -5.911) 6.062 2.110 ( 0.000 0.426 1.404) 1.467 2.187 ( 0.000 1.609 3.986) 4.299 2.217 ( 0.000 -3.937 2.171) 4.496 2.257 ( -0.000 -1.028 -2.953) 3.127 2.377 ( 0.000 0.569 3.287) 3.336 2.440 ( -0.000 3.464 -3.785) 5.131 2.480 ( 0.000 -1.674 7.840) 8.017 2.591 ( -0.000 -2.553 -5.276) 5.861 2.610 ( -0.000 -0.980 -1.389) 1.700 2.625 ( 0.000 0.025 6.061) 6.061 2.693 ( 0.000 -2.111 6.810) 7.130 2.804 ( -0.000 -5.196 0.783) 5.255 2.987 ( 0.000 0.629 2.829) 2.898 3.051 ( -0.000 -2.348 -0.843) 2.494 3.078 ( -0.000 -0.020 -3.966) 3.966 3.175 ( -0.000 3.443 -3.286) 4.759 3.382 ( 0.000 -0.130 8.802) 8.803 3.407 ( -0.000 -4.044 -3.050) 5.065 3.447 ( 0.000 4.428 0.596) 4.467 3.466 ( -0.000 0.308 -1.927) 1.952 3.558 ( -0.000 3.603 -3.814) 5.247 3.595 ( -0.000 -2.289 -0.273) 2.306 3.647 ( -0.000 -1.355 -6.508) 6.647 3.720 ( -0.000 3.335 -2.705) 4.294 3.810 ( 0.000 -0.788 1.522) 1.714 3.902 ( 0.000 3.139 1.778) 3.607 4.367 ( 0.000 -0.358 3.339) 3.358 4.441 ( -0.000 -0.403 -2.842) 2.871 5.735 ( 0.000 -1.255 0.431) 1.327 5.800 ( -0.000 -1.109 -0.043) 1.110 5.808 ( 0.000 0.688 0.565) 0.890 5.899 ( -0.000 1.295 -0.303) 1.330 6.468 ( 0.000 1.150 3.136) 3.340 6.479 ( 0.000 0.434 0.994) 1.085 6.499 ( -0.000 -0.630 -1.702) 1.815 6.523 ( -0.000 -0.580 -2.425) 2.493 6.644 ( 0.000 -0.087 0.664) 0.670 6.662 ( 0.000 -0.362 1.000) 1.064 6.664 ( -0.000 0.064 -0.773) 0.775 6.693 ( -0.000 0.035 -0.544) 0.545 7.043 ( 0.000 0.093 1.667) 1.670 7.071 ( -0.000 0.080 -1.207) 1.210 7.089 ( 0.000 -0.069 0.228) 0.238 7.102 ( 0.000 0.429 0.204) 0.475 7.301 ( -0.000 -2.376 0.036) 2.376 7.327 ( -0.000 -2.183 -0.438) 2.227 7.347 ( -0.000 -1.602 -0.199) 1.614 7.404 ( -0.000 -0.752 -0.288) 0.805 7.424 ( 0.000 1.665 0.871) 1.878 7.450 ( 0.000 1.044 0.319) 1.092 7.481 ( 0.000 1.671 0.203) 1.684 7.536 ( -0.000 2.132 -0.834) 2.289 ======================= Grid point 46 (34/42) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 3.001 -0.000 -0.000) 3.001 0.380 ( 3.784 -0.000 -0.000) 3.784 0.530 ( -1.829 0.000 0.000) 1.829 0.551 ( 1.684 -0.000 -0.000) 1.684 0.610 ( -1.023 0.000 0.000) 1.023 0.619 ( 7.317 -0.000 -0.000) 7.317 0.643 ( -7.070 0.000 0.000) 7.070 0.715 ( 0.977 -0.000 -0.000) 0.977 0.905 ( 1.255 -0.000 -0.000) 1.255 0.930 ( 2.503 -0.000 -0.000) 2.503 1.032 ( -0.077 0.000 0.000) 0.077 1.035 ( -3.139 0.000 0.000) 3.139 1.106 ( 2.471 -0.000 -0.000) 2.471 1.108 ( 1.294 -0.000 -0.000) 1.294 1.128 ( 2.729 -0.000 -0.000) 2.729 1.180 ( 3.190 -0.000 -0.000) 3.190 1.287 ( -0.368 0.000 0.000) 0.368 1.297 ( -2.136 0.000 0.000) 2.136 1.299 ( -3.004 0.000 0.000) 3.004 1.359 ( 2.673 -0.000 -0.000) 2.673 1.493 ( 0.495 -0.000 -0.000) 0.495 1.496 ( -2.252 0.000 0.000) 2.252 1.542 ( -0.895 0.000 0.000) 0.895 1.571 ( -0.635 0.000 0.000) 0.635 1.630 ( 1.963 -0.000 -0.000) 1.963 1.632 ( 2.095 -0.000 -0.000) 2.095 1.771 ( -0.493 0.000 0.000) 0.493 1.875 ( 1.686 -0.000 -0.000) 1.686 1.929 ( 2.316 -0.000 -0.000) 2.316 1.931 ( -1.885 0.000 0.000) 1.885 1.968 ( -4.864 0.000 0.000) 4.864 1.981 ( 2.073 -0.000 -0.000) 2.073 2.114 ( 2.200 -0.000 -0.000) 2.200 2.133 ( 0.197 -0.000 -0.000) 0.197 2.143 ( 1.041 -0.000 -0.000) 1.041 2.285 ( -4.452 0.000 0.000) 4.452 2.445 ( -1.752 0.000 0.000) 1.752 2.453 ( 0.230 -0.000 -0.000) 0.230 2.519 ( -0.548 0.000 0.000) 0.548 2.525 ( 0.536 -0.000 -0.000) 0.536 2.596 ( -0.017 0.000 0.000) 0.017 2.784 ( -4.115 0.000 0.000) 4.115 2.893 ( -5.318 0.000 0.000) 5.318 2.975 ( -1.141 0.000 0.000) 1.141 3.002 ( 2.723 -0.000 -0.000) 2.723 3.027 ( -0.283 0.000 0.000) 0.283 3.126 ( -4.693 0.000 0.000) 4.693 3.132 ( -0.930 0.000 0.000) 0.930 3.345 ( -2.349 0.000 0.000) 2.349 3.358 ( 2.985 -0.000 -0.000) 2.985 3.398 ( 7.823 -0.000 -0.000) 7.823 3.436 ( 4.940 -0.000 -0.000) 4.940 3.529 ( 4.872 -0.000 -0.000) 4.872 3.562 ( -1.670 0.000 0.000) 1.670 3.740 ( 0.185 -0.000 -0.000) 0.185 3.770 ( -2.425 0.000 0.000) 2.425 3.783 ( 1.531 -0.000 -0.000) 1.531 3.812 ( -0.162 0.000 0.000) 0.162 4.281 ( 0.118 -0.000 -0.000) 0.118 4.460 ( -3.269 0.000 0.000) 3.269 5.779 ( 0.905 -0.000 -0.000) 0.905 5.792 ( -1.628 0.000 0.000) 1.628 5.850 ( 1.639 -0.000 -0.000) 1.639 5.875 ( -1.541 0.000 0.000) 1.541 6.415 ( 1.113 -0.000 -0.000) 1.113 6.432 ( 0.012 -0.000 -0.000) 0.012 6.571 ( -0.444 0.000 0.000) 0.444 6.573 ( -0.537 0.000 0.000) 0.537 6.645 ( -0.408 0.000 0.000) 0.408 6.656 ( -0.015 0.000 0.000) 0.015 6.676 ( 0.575 -0.000 -0.000) 0.575 6.688 ( -0.378 0.000 0.000) 0.378 7.045 ( 0.776 -0.000 -0.000) 0.776 7.053 ( -0.977 0.000 0.000) 0.977 7.098 ( 0.123 -0.000 -0.000) 0.123 7.116 ( -0.989 0.000 0.000) 0.989 7.303 ( 0.791 -0.000 -0.000) 0.791 7.315 ( -0.792 0.000 0.000) 0.792 7.326 ( 1.501 -0.000 -0.000) 1.501 7.327 ( -0.617 0.000 0.000) 0.617 7.439 ( -0.498 0.000 0.000) 0.498 7.479 ( -0.492 0.000 0.000) 0.492 7.511 ( -0.019 0.000 0.000) 0.019 7.535 ( 0.734 -0.000 -0.000) 0.734 ======================= Grid point 47 (35/42) ======================= q-point: (-0.25 -0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -4.247 0.000 -4.018) 5.847 0.323 ( -1.814 0.000 -8.131) 8.331 0.367 ( -2.307 0.000 0.865) 2.464 0.408 ( -1.542 0.000 -0.770) 1.724 0.430 ( -4.105 0.000 -1.097) 4.249 0.610 ( -0.181 -0.000 0.898) 0.916 0.754 ( -1.678 -0.000 7.055) 7.251 0.778 ( -2.701 0.000 -5.253) 5.907 0.926 ( 3.141 0.000 -10.549) 11.007 0.927 ( 0.015 0.000 -0.931) 0.931 0.963 ( -2.249 0.000 -5.497) 5.939 0.995 ( 2.677 -0.000 -0.754) 2.781 1.089 ( -1.086 -0.000 2.752) 2.958 1.149 ( 0.922 -0.000 4.409) 4.504 1.202 ( 3.194 -0.000 -0.392) 3.218 1.225 ( -1.292 0.000 -1.816) 2.229 1.240 ( -1.004 0.000 -2.885) 3.055 1.291 ( 0.608 -0.000 4.756) 4.795 1.362 ( 0.474 -0.000 0.765) 0.900 1.382 ( -1.672 0.000 -3.141) 3.558 1.496 ( 0.958 -0.000 1.988) 2.207 1.511 ( 7.291 -0.000 -5.082) 8.887 1.546 ( -0.468 -0.000 3.869) 3.897 1.564 ( -0.272 -0.000 1.000) 1.036 1.670 ( -0.468 -0.000 1.862) 1.920 1.710 ( -0.407 0.000 -4.280) 4.300 1.794 ( -0.363 0.000 -0.281) 0.459 1.866 ( 2.749 -0.000 -1.026) 2.935 1.944 ( 0.051 -0.000 3.736) 3.736 2.011 ( -2.718 0.000 -0.157) 2.723 2.013 ( 3.560 0.000 -5.336) 6.415 2.087 ( -1.181 0.000 -0.995) 1.544 2.115 ( 0.258 -0.000 -0.116) 0.283 2.151 ( 1.179 -0.000 2.277) 2.564 2.182 ( 2.618 -0.000 6.953) 7.429 2.203 ( 3.584 0.000 -4.175) 5.502 2.387 ( -0.726 0.000 -0.958) 1.202 2.437 ( 1.696 -0.000 8.158) 8.333 2.538 ( -3.788 0.000 1.129) 3.953 2.550 ( -1.059 0.000 -5.425) 5.528 2.619 ( -0.420 -0.000 0.919) 1.010 2.635 ( 0.161 -0.000 3.946) 3.949 2.756 ( -8.209 0.000 4.225) 9.233 2.766 ( -2.274 -0.000 2.262) 3.207 2.992 ( -0.011 -0.000 1.350) 1.350 3.048 ( -1.925 0.000 1.404) 2.382 3.071 ( 0.849 0.000 -2.428) 2.572 3.231 ( 0.116 -0.000 1.272) 1.277 3.331 ( 1.584 -0.000 2.677) 3.111 3.340 ( 2.102 0.000 -3.920) 4.448 3.490 ( -0.663 0.000 -2.040) 2.145 3.506 ( 1.855 0.000 -3.084) 3.599 3.531 ( 0.659 0.000 -2.862) 2.937 3.638 ( -0.341 0.000 -4.009) 4.023 3.644 ( -4.273 0.000 -2.201) 4.806 3.749 ( 0.237 0.000 -0.898) 0.929 3.790 ( 0.982 -0.000 2.063) 2.284 3.906 ( 2.851 -0.000 1.726) 3.333 4.358 ( 0.606 -0.000 3.973) 4.019 4.422 ( 1.367 0.000 -2.839) 3.151 5.734 ( -1.008 0.000 0.410) 1.088 5.802 ( -1.192 0.000 -0.162) 1.203 5.811 ( 0.264 -0.000 0.515) 0.579 5.903 ( 0.801 -0.000 -0.125) 0.810 6.476 ( 0.361 -0.000 3.053) 3.074 6.481 ( 0.498 -0.000 2.703) 2.749 6.499 ( -0.833 0.000 -3.022) 3.134 6.519 ( -0.257 0.000 -2.766) 2.777 6.644 ( -0.111 -0.000 0.702) 0.711 6.661 ( -0.199 -0.000 0.980) 1.000 6.667 ( -0.231 0.000 -0.727) 0.762 6.690 ( 0.324 0.000 -0.471) 0.572 7.046 ( -0.262 -0.000 1.646) 1.667 7.074 ( -0.319 0.000 -1.326) 1.364 7.086 ( 0.340 -0.000 0.738) 0.812 7.105 ( 0.243 -0.000 0.025) 0.244 7.282 ( -0.577 0.000 -0.146) 0.595 7.308 ( -0.162 0.000 -0.486) 0.512 7.328 ( 0.444 -0.000 -0.156) 0.471 7.385 ( 1.181 -0.000 -0.186) 1.195 7.440 ( -0.078 -0.000 0.941) 0.944 7.461 ( -0.123 0.000 0.050) 0.133 7.502 ( -0.442 0.000 0.222) 0.494 7.552 ( 0.374 0.000 -0.794) 0.877 ======================= Grid point 55 (36/42) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.900 0.000) 0.900 0.361 ( 0.000 1.199 0.000) 1.199 0.493 ( 0.000 4.408 0.000) 4.408 0.500 ( -0.000 -2.802 -0.000) 2.802 0.579 ( -0.000 -2.271 -0.000) 2.271 0.643 ( -0.000 -9.868 -0.000) 9.868 0.697 ( 0.000 0.893 0.000) 0.893 0.771 ( 0.000 0.826 0.000) 0.826 0.836 ( 0.000 3.629 0.000) 3.629 0.957 ( 0.000 6.164 0.000) 6.164 0.997 ( 0.000 1.439 0.000) 1.439 1.107 ( 0.000 1.083 0.000) 1.083 1.135 ( 0.000 1.057 0.000) 1.057 1.189 ( -0.000 -6.582 -0.000) 6.582 1.189 ( -0.000 -2.110 -0.000) 2.110 1.250 ( -0.000 -2.391 -0.000) 2.391 1.295 ( 0.000 4.478 0.000) 4.478 1.306 ( 0.000 1.685 0.000) 1.685 1.319 ( -0.000 -3.542 -0.000) 3.542 1.364 ( -0.000 -1.776 -0.000) 1.776 1.390 ( 0.000 1.587 0.000) 1.587 1.418 ( 0.000 10.455 0.000) 10.455 1.479 ( -0.000 -1.094 -0.000) 1.094 1.604 ( 0.000 3.008 0.000) 3.008 1.620 ( -0.000 -2.329 -0.000) 2.329 1.781 ( -0.000 -4.765 -0.000) 4.765 1.802 ( 0.000 2.129 0.000) 2.129 1.869 ( 0.000 0.897 0.000) 0.897 1.909 ( 0.000 0.972 0.000) 0.972 2.003 ( 0.000 2.588 0.000) 2.588 2.003 ( 0.000 3.326 0.000) 3.326 2.026 ( -0.000 -2.683 -0.000) 2.683 2.179 ( -0.000 -2.720 -0.000) 2.720 2.195 ( 0.000 1.329 0.000) 1.329 2.202 ( -0.000 -2.242 -0.000) 2.242 2.218 ( 0.000 1.197 0.000) 1.197 2.399 ( -0.000 -2.407 -0.000) 2.407 2.450 ( 0.000 0.324 0.000) 0.324 2.489 ( -0.000 -4.164 -0.000) 4.164 2.589 ( -0.000 -1.084 -0.000) 1.084 2.642 ( -0.000 -2.275 -0.000) 2.275 2.644 ( -0.000 -3.575 -0.000) 3.575 2.699 ( -0.000 -0.256 -0.000) 0.256 2.888 ( -0.000 -6.318 -0.000) 6.318 3.011 ( -0.000 -3.146 -0.000) 3.146 3.087 ( 0.000 0.045 0.000) 0.045 3.167 ( 0.000 2.627 0.000) 2.627 3.171 ( 0.000 1.359 0.000) 1.359 3.187 ( 0.000 1.568 0.000) 1.568 3.353 ( 0.000 3.433 0.000) 3.433 3.461 ( -0.000 -0.439 -0.000) 0.439 3.471 ( 0.000 0.421 0.000) 0.421 3.545 ( 0.000 0.739 0.000) 0.739 3.576 ( 0.000 4.737 0.000) 4.737 3.694 ( 0.000 3.917 0.000) 3.917 3.784 ( -0.000 -2.269 -0.000) 2.269 3.787 ( -0.000 -0.241 -0.000) 0.241 3.834 ( 0.000 1.276 0.000) 1.276 4.329 ( -0.000 -0.120 -0.000) 0.120 4.477 ( -0.000 -0.082 -0.000) 0.082 5.765 ( -0.000 -2.262 -0.000) 2.262 5.786 ( 0.000 1.082 0.000) 1.082 5.829 ( -0.000 -1.853 -0.000) 1.853 5.871 ( 0.000 2.064 0.000) 2.064 6.412 ( 0.000 1.087 0.000) 1.087 6.448 ( 0.000 0.387 0.000) 0.387 6.543 ( -0.000 -0.724 -0.000) 0.724 6.567 ( -0.000 -0.697 -0.000) 0.697 6.639 ( -0.000 -0.113 -0.000) 0.113 6.656 ( -0.000 -0.386 -0.000) 0.386 6.670 ( 0.000 0.211 0.000) 0.211 6.699 ( 0.000 0.074 0.000) 0.074 7.023 ( 0.000 0.023 0.000) 0.023 7.078 ( 0.000 0.036 0.000) 0.036 7.093 ( 0.000 0.229 0.000) 0.229 7.094 ( -0.000 -0.246 -0.000) 0.246 7.357 ( -0.000 -3.483 -0.000) 3.483 7.375 ( 0.000 2.513 0.000) 2.513 7.378 ( -0.000 -2.902 -0.000) 2.902 7.392 ( -0.000 -2.914 -0.000) 2.914 7.420 ( 0.000 1.742 0.000) 1.742 7.425 ( -0.000 -1.360 -0.000) 1.360 7.440 ( 0.000 2.587 0.000) 2.587 7.491 ( 0.000 3.602 0.000) 3.602 ======================= Grid point 60 (37/42) ======================= q-point: ( 0.48 0.52 -0.68) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -1.960 0.290 0.000) 1.982 0.388 ( -1.679 -0.986 0.000) 1.947 0.434 ( -2.138 -4.103 0.000) 4.626 0.464 ( -0.050 -5.198 -0.000) 5.198 0.523 ( -1.976 -3.230 0.000) 3.786 0.596 ( -1.642 0.399 0.000) 1.690 0.669 ( 0.061 -0.545 -0.000) 0.549 0.799 ( -1.084 1.125 0.000) 1.562 0.901 ( -0.047 2.308 0.000) 2.308 0.993 ( 1.195 -0.436 -0.000) 1.272 1.024 ( 2.488 -1.992 -0.000) 3.187 1.084 ( 0.634 -0.366 -0.000) 0.732 1.130 ( 2.643 -2.683 -0.000) 3.766 1.133 ( -1.203 0.283 0.000) 1.236 1.150 ( -0.465 1.586 0.000) 1.653 1.217 ( -1.793 -0.297 0.000) 1.818 1.268 ( 5.301 0.697 -0.000) 5.347 1.284 ( -1.191 -2.540 0.000) 2.805 1.352 ( -1.983 -0.046 0.000) 1.984 1.371 ( 1.634 4.414 -0.000) 4.707 1.425 ( -1.853 1.903 0.000) 2.656 1.457 ( 1.553 -0.005 -0.000) 1.553 1.552 ( 2.109 2.166 -0.000) 3.023 1.640 ( -1.879 4.551 0.000) 4.923 1.651 ( 1.845 -5.267 -0.000) 5.581 1.717 ( -1.439 5.339 0.000) 5.530 1.788 ( 2.926 -0.767 -0.000) 3.025 1.864 ( 1.131 -2.557 -0.000) 2.796 1.948 ( -1.549 -0.253 0.000) 1.570 2.012 ( 3.248 3.632 -0.000) 4.872 2.019 ( -3.645 -0.173 0.000) 3.649 2.062 ( 3.685 -1.345 -0.000) 3.922 2.109 ( 0.065 2.745 0.000) 2.746 2.141 ( 2.049 -2.106 -0.000) 2.939 2.184 ( 0.289 -2.989 -0.000) 3.003 2.252 ( 1.376 -0.864 -0.000) 1.625 2.368 ( -2.859 -0.093 0.000) 2.861 2.420 ( 0.623 -0.436 -0.000) 0.761 2.434 ( 0.932 -0.407 -0.000) 1.017 2.551 ( 0.839 -0.095 -0.000) 0.844 2.661 ( -3.467 -1.336 0.000) 3.716 2.666 ( -2.016 0.612 0.000) 2.107 2.744 ( -6.954 -1.940 0.000) 7.220 2.786 ( -2.013 -6.084 0.000) 6.409 2.972 ( -1.429 -1.748 0.000) 2.258 3.059 ( 0.135 -1.762 -0.000) 1.768 3.093 ( 4.661 1.111 -0.000) 4.792 3.177 ( 2.046 0.162 -0.000) 2.053 3.308 ( -5.000 1.084 0.000) 5.116 3.383 ( 3.559 0.162 -0.000) 3.563 3.460 ( -0.725 4.499 0.000) 4.558 3.496 ( -1.059 1.309 0.000) 1.684 3.571 ( 1.466 1.688 -0.000) 2.236 3.688 ( -5.302 -0.003 0.000) 5.302 3.717 ( 3.679 2.519 -0.000) 4.458 3.748 ( 1.391 -1.736 -0.000) 2.225 3.751 ( 0.437 -1.018 -0.000) 1.108 3.859 ( 1.555 2.107 -0.000) 2.618 4.316 ( 0.995 -0.131 -0.000) 1.004 4.456 ( 1.521 -0.282 -0.000) 1.546 5.741 ( -1.022 -1.238 0.000) 1.606 5.799 ( 0.280 0.562 -0.000) 0.628 5.814 ( -1.266 -0.900 0.000) 1.553 5.895 ( 0.815 1.108 -0.000) 1.376 6.429 ( 0.156 0.818 -0.000) 0.833 6.450 ( 0.473 0.179 -0.000) 0.506 6.541 ( -0.838 -0.279 0.000) 0.883 6.558 ( -0.286 -0.497 0.000) 0.573 6.638 ( -0.136 -0.178 0.000) 0.224 6.650 ( -0.171 -0.309 0.000) 0.353 6.674 ( -0.145 0.111 0.000) 0.182 6.696 ( 0.294 -0.081 -0.000) 0.305 7.027 ( -0.335 0.018 0.000) 0.336 7.074 ( 0.630 0.284 -0.000) 0.691 7.090 ( -0.024 0.039 0.000) 0.046 7.102 ( -0.247 0.068 0.000) 0.256 7.306 ( -0.505 -2.300 0.000) 2.355 7.332 ( -0.021 -1.918 -0.000) 1.918 7.347 ( 0.336 -1.749 -0.000) 1.781 7.393 ( 1.218 -0.776 -0.000) 1.445 7.415 ( -0.099 1.561 0.000) 1.564 7.449 ( -0.285 1.179 0.000) 1.213 7.485 ( -0.443 1.609 0.000) 1.669 7.540 ( 0.450 2.166 -0.000) 2.212 ======================= Grid point 63 (38/42) ======================= q-point: (-0.33 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.885 -0.000 -0.000) 0.885 0.413 ( -0.180 0.000 0.000) 0.180 0.467 ( -4.483 0.000 0.000) 4.483 0.514 ( -3.629 0.000 0.000) 3.629 0.541 ( -5.298 0.000 0.000) 5.298 0.601 ( 0.709 -0.000 -0.000) 0.709 0.679 ( -0.209 0.000 0.000) 0.209 0.808 ( 7.975 -0.000 -0.000) 7.975 0.915 ( -5.006 0.000 0.000) 5.006 0.949 ( 2.605 -0.000 -0.000) 2.605 0.990 ( -2.113 0.000 0.000) 2.113 0.991 ( 1.499 -0.000 -0.000) 1.499 1.131 ( 0.038 -0.000 -0.000) 0.038 1.170 ( -2.406 0.000 0.000) 2.406 1.175 ( 4.770 -0.000 -0.000) 4.770 1.188 ( 1.364 -0.000 -0.000) 1.364 1.249 ( -2.093 0.000 0.000) 2.093 1.264 ( -0.831 0.000 0.000) 0.831 1.351 ( 5.116 -0.000 -0.000) 5.116 1.414 ( 2.956 -0.000 -0.000) 2.956 1.431 ( -4.406 0.000 0.000) 4.406 1.521 ( -1.566 0.000 0.000) 1.566 1.526 ( 2.128 -0.000 -0.000) 2.128 1.543 ( -1.153 0.000 0.000) 1.153 1.694 ( 3.816 -0.000 -0.000) 3.816 1.699 ( 5.049 -0.000 -0.000) 5.049 1.760 ( -0.647 0.000 0.000) 0.647 1.884 ( -4.028 0.000 0.000) 4.028 1.894 ( 0.305 -0.000 -0.000) 0.305 1.957 ( 4.002 -0.000 -0.000) 4.002 1.985 ( 3.357 -0.000 -0.000) 3.357 2.040 ( 4.522 -0.000 -0.000) 4.522 2.131 ( -0.453 0.000 0.000) 0.453 2.152 ( -0.173 0.000 0.000) 0.173 2.169 ( 3.584 -0.000 -0.000) 3.584 2.173 ( -6.601 0.000 0.000) 6.601 2.425 ( -0.120 0.000 0.000) 0.120 2.439 ( -1.873 0.000 0.000) 1.873 2.476 ( -4.191 0.000 0.000) 4.191 2.537 ( 0.670 -0.000 -0.000) 0.670 2.635 ( 3.416 -0.000 -0.000) 3.416 2.712 ( -3.244 0.000 0.000) 3.244 2.788 ( -5.143 0.000 0.000) 5.143 2.895 ( -7.902 0.000 0.000) 7.902 3.019 ( -4.810 0.000 0.000) 4.810 3.037 ( 0.831 -0.000 -0.000) 0.831 3.040 ( 1.922 -0.000 -0.000) 1.922 3.142 ( 1.527 -0.000 -0.000) 1.527 3.333 ( 1.299 -0.000 -0.000) 1.299 3.377 ( -1.159 0.000 0.000) 1.159 3.508 ( 1.778 -0.000 -0.000) 1.778 3.512 ( 2.807 -0.000 -0.000) 2.807 3.543 ( 1.494 -0.000 -0.000) 1.494 3.648 ( 6.543 -0.000 -0.000) 6.543 3.721 ( -1.348 0.000 0.000) 1.348 3.737 ( -0.901 0.000 0.000) 0.901 3.770 ( -3.748 0.000 0.000) 3.748 3.834 ( 2.993 -0.000 -0.000) 2.993 4.294 ( 1.053 -0.000 -0.000) 1.053 4.433 ( 0.265 -0.000 -0.000) 0.265 5.758 ( -1.793 0.000 0.000) 1.793 5.794 ( 0.708 -0.000 -0.000) 0.708 5.840 ( -2.028 0.000 0.000) 2.028 5.881 ( 1.527 -0.000 -0.000) 1.527 6.434 ( 0.136 -0.000 -0.000) 0.136 6.435 ( 1.021 -0.000 -0.000) 1.021 6.559 ( -0.999 0.000 0.000) 0.999 6.561 ( -0.520 0.000 0.000) 0.520 6.639 ( -0.232 0.000 0.000) 0.232 6.653 ( -0.266 0.000 0.000) 0.266 6.680 ( -0.354 0.000 0.000) 0.354 6.687 ( 0.555 -0.000 -0.000) 0.555 7.037 ( -0.684 0.000 0.000) 0.684 7.061 ( 0.893 -0.000 -0.000) 0.893 7.100 ( -0.723 0.000 0.000) 0.723 7.101 ( 0.175 -0.000 -0.000) 0.175 7.299 ( -0.887 0.000 0.000) 0.887 7.317 ( -0.353 0.000 0.000) 0.353 7.318 ( 0.777 -0.000 -0.000) 0.777 7.356 ( 1.698 -0.000 -0.000) 1.698 7.432 ( -0.231 0.000 0.000) 0.231 7.469 ( -0.540 0.000 0.000) 0.540 7.508 ( -0.333 0.000 0.000) 0.333 7.549 ( 0.717 -0.000 -0.000) 0.717 ======================= Grid point 65 (39/42) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -0.000 0.000 -6.614) 6.614 0.320 ( -0.000 0.000 -10.781) 10.781 0.333 ( -0.000 0.000 -1.173) 1.173 0.383 ( 0.000 -0.000 0.897) 0.897 0.400 ( 0.000 -0.000 2.200) 2.200 0.607 ( 0.000 -0.000 0.643) 0.643 0.737 ( 0.000 -0.000 7.528) 7.528 0.747 ( -0.000 0.000 -4.946) 4.946 0.926 ( 0.000 -0.000 0.192) 0.192 0.941 ( -0.000 0.000 -18.515) 18.515 0.945 ( -0.000 0.000 -8.078) 8.078 1.048 ( 0.000 -0.000 6.755) 6.755 1.084 ( -0.000 0.000 -0.378) 0.378 1.157 ( 0.000 -0.000 3.958) 3.958 1.182 ( -0.000 0.000 -2.802) 2.802 1.233 ( -0.000 0.000 -1.752) 1.752 1.237 ( 0.000 -0.000 2.436) 2.436 1.300 ( 0.000 -0.000 5.773) 5.773 1.359 ( -0.000 0.000 -4.068) 4.068 1.376 ( -0.000 0.000 -0.311) 0.311 1.500 ( 0.000 -0.000 3.064) 3.064 1.546 ( 0.000 -0.000 4.647) 4.647 1.560 ( 0.000 -0.000 0.796) 0.796 1.596 ( -0.000 0.000 -8.590) 8.590 1.677 ( 0.000 -0.000 4.603) 4.603 1.706 ( -0.000 0.000 -4.188) 4.188 1.769 ( -0.000 0.000 -2.037) 2.037 1.894 ( -0.000 0.000 -0.580) 0.580 1.954 ( 0.000 -0.000 1.582) 1.582 1.966 ( 0.000 -0.000 2.838) 2.838 2.059 ( -0.000 0.000 -7.397) 7.397 2.066 ( -0.000 0.000 -0.739) 0.739 2.126 ( 0.000 -0.000 1.976) 1.976 2.169 ( 0.000 -0.000 1.499) 1.499 2.212 ( 0.000 -0.000 6.289) 6.289 2.242 ( -0.000 0.000 -4.359) 4.359 2.377 ( 0.000 -0.000 2.378) 2.378 2.464 ( 0.000 -0.000 9.903) 9.903 2.493 ( 0.000 -0.000 1.548) 1.548 2.541 ( -0.000 0.000 -10.797) 10.797 2.613 ( -0.000 0.000 -1.077) 1.077 2.637 ( 0.000 -0.000 6.284) 6.284 2.664 ( 0.000 -0.000 7.795) 7.795 2.744 ( 0.000 -0.000 1.370) 1.370 2.994 ( 0.000 -0.000 4.182) 4.182 3.026 ( -0.000 0.000 -1.035) 1.035 3.080 ( -0.000 0.000 -4.742) 4.742 3.213 ( -0.000 0.000 -1.421) 1.421 3.362 ( -0.000 0.000 -5.801) 5.801 3.378 ( 0.000 -0.000 8.552) 8.552 3.469 ( -0.000 0.000 -1.939) 1.939 3.525 ( -0.000 0.000 -0.233) 0.233 3.538 ( -0.000 0.000 -0.866) 0.866 3.599 ( -0.000 0.000 -5.702) 5.702 3.632 ( -0.000 0.000 -5.300) 5.300 3.752 ( -0.000 0.000 -2.478) 2.478 3.800 ( 0.000 -0.000 2.202) 2.202 3.935 ( 0.000 -0.000 2.460) 2.460 4.363 ( 0.000 -0.000 3.215) 3.215 4.436 ( -0.000 0.000 -2.838) 2.838 5.724 ( 0.000 -0.000 0.559) 0.559 5.790 ( -0.000 0.000 -0.036) 0.036 5.814 ( 0.000 -0.000 0.541) 0.541 5.911 ( -0.000 0.000 -0.293) 0.293 6.481 ( 0.000 -0.000 3.681) 3.681 6.486 ( 0.000 -0.000 2.645) 2.645 6.489 ( -0.000 0.000 -3.378) 3.378 6.517 ( -0.000 0.000 -2.722) 2.722 6.643 ( 0.000 -0.000 0.739) 0.739 6.658 ( 0.000 -0.000 1.032) 1.032 6.665 ( -0.000 0.000 -0.813) 0.813 6.694 ( -0.000 0.000 -0.500) 0.500 7.044 ( 0.000 -0.000 1.717) 1.717 7.071 ( -0.000 0.000 -1.279) 1.279 7.089 ( 0.000 -0.000 0.337) 0.337 7.107 ( 0.000 -0.000 0.225) 0.225 7.277 ( -0.000 0.000 -0.121) 0.121 7.306 ( -0.000 0.000 -0.516) 0.516 7.332 ( -0.000 0.000 -0.190) 0.190 7.397 ( -0.000 0.000 -0.284) 0.284 7.439 ( 0.000 -0.000 0.919) 0.919 7.460 ( 0.000 -0.000 0.254) 0.254 7.497 ( 0.000 -0.000 0.276) 0.276 7.556 ( -0.000 0.000 -0.873) 0.873 ======================= Grid point 75 (40/42) ======================= q-point: ( 0.40 0.60 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 0.512 0.000) 0.512 0.366 ( 0.000 0.133 0.000) 0.133 0.412 ( -0.000 -5.907 -0.000) 5.907 0.463 ( -0.000 -9.158 -0.000) 9.158 0.506 ( -0.000 -3.265 -0.000) 3.265 0.582 ( 0.000 2.911 0.000) 2.911 0.668 ( -0.000 -2.743 -0.000) 2.743 0.777 ( 0.000 0.059 0.000) 0.059 0.910 ( 0.000 4.090 0.000) 4.090 1.005 ( -0.000 -0.436 -0.000) 0.436 1.050 ( 0.000 3.522 0.000) 3.522 1.095 ( -0.000 -3.112 -0.000) 3.112 1.121 ( 0.000 0.499 0.000) 0.499 1.141 ( 0.000 0.978 0.000) 0.978 1.181 ( -0.000 -4.744 -0.000) 4.744 1.193 ( 0.000 0.999 0.000) 0.999 1.253 ( -0.000 -3.518 -0.000) 3.518 1.334 ( -0.000 -1.302 -0.000) 1.302 1.353 ( 0.000 3.042 0.000) 3.042 1.357 ( 0.000 2.251 0.000) 2.251 1.403 ( 0.000 0.009 0.000) 0.009 1.472 ( 0.000 0.488 0.000) 0.488 1.580 ( -0.000 -1.727 -0.000) 1.727 1.615 ( 0.000 10.455 0.000) 10.455 1.681 ( -0.000 -5.626 -0.000) 5.626 1.689 ( 0.000 6.040 0.000) 6.040 1.840 ( 0.000 1.751 0.000) 1.751 1.875 ( -0.000 -1.426 -0.000) 1.426 1.928 ( 0.000 0.978 0.000) 0.978 1.962 ( -0.000 -4.548 -0.000) 4.548 2.056 ( 0.000 3.215 0.000) 3.215 2.065 ( 0.000 3.240 0.000) 3.240 2.142 ( -0.000 -1.572 -0.000) 1.572 2.147 ( -0.000 -3.353 -0.000) 3.353 2.215 ( 0.000 0.937 0.000) 0.937 2.247 ( 0.000 1.788 0.000) 1.788 2.347 ( -0.000 -2.902 -0.000) 2.902 2.423 ( -0.000 -2.790 -0.000) 2.790 2.466 ( 0.000 1.137 0.000) 1.137 2.563 ( -0.000 -1.486 -0.000) 1.486 2.589 ( -0.000 -2.274 -0.000) 2.274 2.623 ( 0.000 0.121 0.000) 0.121 2.702 ( 0.000 0.403 0.000) 0.403 2.766 ( -0.000 -6.514 -0.000) 6.514 2.959 ( -0.000 -2.386 -0.000) 2.386 3.060 ( -0.000 -2.100 -0.000) 2.100 3.190 ( 0.000 0.746 0.000) 0.746 3.200 ( 0.000 0.221 0.000) 0.221 3.209 ( 0.000 1.754 0.000) 1.754 3.438 ( -0.000 -1.375 -0.000) 1.375 3.442 ( 0.000 5.681 0.000) 5.681 3.479 ( 0.000 0.346 0.000) 0.346 3.604 ( -0.000 -1.420 -0.000) 1.420 3.610 ( 0.000 5.098 0.000) 5.098 3.750 ( -0.000 -1.393 -0.000) 1.393 3.758 ( 0.000 2.838 0.000) 2.838 3.764 ( -0.000 -2.389 -0.000) 2.389 3.874 ( 0.000 2.616 0.000) 2.616 4.326 ( -0.000 -0.180 -0.000) 0.180 4.472 ( -0.000 -0.400 -0.000) 0.400 5.731 ( -0.000 -1.406 -0.000) 1.406 5.801 ( -0.000 -1.132 -0.000) 1.132 5.802 ( 0.000 0.664 0.000) 0.664 5.903 ( 0.000 1.283 0.000) 1.283 6.431 ( 0.000 0.910 0.000) 0.910 6.454 ( 0.000 0.292 0.000) 0.292 6.532 ( -0.000 -0.444 -0.000) 0.444 6.555 ( -0.000 -0.555 -0.000) 0.555 6.636 ( -0.000 -0.129 -0.000) 0.129 6.649 ( -0.000 -0.390 -0.000) 0.390 6.673 ( 0.000 0.120 0.000) 0.120 6.699 ( -0.000 -0.036 -0.000) 0.036 7.024 ( 0.000 0.032 0.000) 0.032 7.080 ( 0.000 0.212 0.000) 0.212 7.089 ( -0.000 -0.230 -0.000) 0.230 7.099 ( 0.000 0.387 0.000) 0.387 7.301 ( -0.000 -2.387 -0.000) 2.387 7.332 ( -0.000 -2.013 -0.000) 2.013 7.350 ( -0.000 -1.588 -0.000) 1.588 7.406 ( -0.000 -0.735 -0.000) 0.735 7.414 ( 0.000 1.620 0.000) 1.620 7.446 ( 0.000 1.096 0.000) 1.096 7.479 ( 0.000 1.594 0.000) 1.594 7.545 ( 0.000 2.171 0.000) 2.171 ======================= Grid point 81 (41/42) ======================= q-point: (-0.42 -0.58 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -0.061 0.000 0.000) 0.061 0.379 ( -4.152 0.000 0.000) 4.152 0.391 ( -1.576 0.000 0.000) 1.576 0.439 ( -5.011 0.000 0.000) 5.011 0.473 ( -0.939 0.000 0.000) 0.939 0.610 ( 0.203 -0.000 -0.000) 0.203 0.657 ( -1.655 0.000 0.000) 1.655 0.819 ( -4.165 0.000 0.000) 4.165 0.935 ( 2.926 -0.000 -0.000) 2.926 0.986 ( 1.235 -0.000 -0.000) 1.235 0.999 ( 5.030 -0.000 -0.000) 5.030 1.042 ( 3.051 -0.000 -0.000) 3.051 1.119 ( -0.938 0.000 0.000) 0.938 1.134 ( -1.085 0.000 0.000) 1.085 1.186 ( -0.742 0.000 0.000) 0.742 1.219 ( -1.161 0.000 0.000) 1.161 1.248 ( -2.073 0.000 0.000) 2.073 1.277 ( 5.724 -0.000 -0.000) 5.724 1.350 ( -3.321 0.000 0.000) 3.321 1.404 ( 0.244 -0.000 -0.000) 0.244 1.453 ( -0.532 0.000 0.000) 0.532 1.483 ( -1.091 0.000 0.000) 1.091 1.555 ( 0.951 -0.000 -0.000) 0.951 1.567 ( 3.534 -0.000 -0.000) 3.534 1.752 ( -0.259 0.000 0.000) 0.259 1.773 ( 4.674 -0.000 -0.000) 4.674 1.789 ( 3.737 -0.000 -0.000) 3.737 1.815 ( -3.123 0.000 0.000) 3.123 1.893 ( -0.180 0.000 0.000) 0.180 2.044 ( -7.058 0.000 0.000) 7.058 2.048 ( 4.974 -0.000 -0.000) 4.974 2.050 ( 3.348 -0.000 -0.000) 3.348 2.117 ( -0.602 0.000 0.000) 0.602 2.137 ( -1.294 0.000 0.000) 1.294 2.148 ( 6.155 -0.000 -0.000) 6.155 2.242 ( 3.531 -0.000 -0.000) 3.531 2.374 ( -5.723 0.000 0.000) 5.723 2.407 ( -1.211 0.000 0.000) 1.211 2.440 ( 1.639 -0.000 -0.000) 1.639 2.546 ( 0.221 -0.000 -0.000) 0.221 2.662 ( -2.184 0.000 0.000) 2.184 2.690 ( 1.930 -0.000 -0.000) 1.930 2.708 ( -10.525 0.000 0.000) 10.525 2.713 ( -2.699 0.000 0.000) 2.699 2.956 ( -2.184 0.000 0.000) 2.184 3.040 ( -0.184 0.000 0.000) 0.184 3.104 ( 4.796 -0.000 -0.000) 4.796 3.178 ( 2.032 -0.000 -0.000) 2.032 3.318 ( -4.729 0.000 0.000) 4.729 3.383 ( 3.334 -0.000 -0.000) 3.334 3.495 ( -1.111 0.000 0.000) 1.111 3.537 ( -0.049 0.000 0.000) 0.049 3.573 ( -0.566 0.000 0.000) 0.566 3.700 ( -0.837 0.000 0.000) 0.837 3.713 ( -1.232 0.000 0.000) 1.232 3.733 ( 0.223 -0.000 -0.000) 0.223 3.749 ( 3.803 -0.000 -0.000) 3.803 3.882 ( 1.960 -0.000 -0.000) 1.960 4.314 ( 0.952 -0.000 -0.000) 0.952 4.453 ( 1.328 -0.000 -0.000) 1.328 5.729 ( -1.183 0.000 0.000) 1.183 5.805 ( 0.379 -0.000 -0.000) 0.379 5.805 ( -1.486 0.000 0.000) 1.486 5.905 ( 0.980 -0.000 -0.000) 0.980 6.437 ( 0.224 -0.000 -0.000) 0.224 6.451 ( 0.605 -0.000 -0.000) 0.605 6.538 ( -0.999 0.000 0.000) 0.999 6.553 ( -0.333 0.000 0.000) 0.333 6.636 ( -0.087 0.000 0.000) 0.087 6.647 ( -0.254 0.000 0.000) 0.254 6.675 ( -0.137 0.000 0.000) 0.137 6.695 ( 0.336 -0.000 -0.000) 0.336 7.027 ( -0.334 0.000 0.000) 0.334 7.077 ( 0.681 -0.000 -0.000) 0.681 7.089 ( -0.373 0.000 0.000) 0.373 7.103 ( 0.038 -0.000 -0.000) 0.038 7.284 ( -0.596 0.000 0.000) 0.596 7.313 ( -0.129 0.000 0.000) 0.129 7.331 ( 0.507 -0.000 -0.000) 0.507 7.386 ( 1.293 -0.000 -0.000) 1.293 7.430 ( -0.057 0.000 0.000) 0.057 7.460 ( -0.363 0.000 0.000) 0.363 7.500 ( -0.476 0.000 0.000) 0.476 7.560 ( 0.458 -0.000 -0.000) 0.458 ======================= Grid point 97 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -0.000 0.000 0.000) 0.000 0.365 ( -0.000 0.000 0.000) 0.000 0.371 ( 0.000 0.000 0.000) 0.000 0.373 ( 0.000 0.000 0.000) 0.000 0.466 ( -0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 0.638 ( 0.000 0.000 0.000) 0.000 0.777 ( -0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 0.997 ( -0.000 0.000 0.000) 0.000 1.080 ( -0.000 0.000 0.000) 0.000 1.095 ( -0.000 0.000 0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.167 ( -0.000 0.000 0.000) 0.000 1.203 ( -0.000 0.000 0.000) 0.000 1.207 ( 0.000 -0.000 0.000) 0.000 1.322 ( -0.000 0.000 0.000) 0.000 1.378 ( -0.000 0.000 0.000) 0.000 1.385 ( -0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.614 ( -0.000 0.000 0.000) 0.000 1.749 ( -0.000 0.000 0.000) 0.000 1.774 ( -0.000 0.000 0.000) 0.000 1.825 ( -0.000 0.000 0.000) 0.000 1.858 ( -0.000 0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 1.939 ( -0.000 0.000 0.000) 0.000 2.099 ( -0.000 0.000 0.000) 0.000 2.108 ( -0.000 0.000 0.000) 0.000 2.110 ( -0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.396 ( -0.000 0.000 0.000) 0.000 2.478 ( -0.000 0.000 0.000) 0.000 2.547 ( -0.000 0.000 0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.638 ( -0.000 0.000 0.000) 0.000 2.688 ( -0.000 0.000 0.000) 0.000 2.707 ( -0.000 0.000 0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 3.037 ( -0.000 0.000 0.000) 0.000 3.197 ( -0.000 0.000 0.000) 0.000 3.201 ( -0.000 0.000 0.000) 0.000 3.226 ( -0.000 0.000 0.000) 0.000 3.424 ( -0.000 0.000 0.000) 0.000 3.482 ( -0.000 0.000 0.000) 0.000 3.528 ( -0.000 0.000 0.000) 0.000 3.555 ( -0.000 0.000 0.000) 0.000 3.692 ( -0.000 0.000 0.000) 0.000 3.709 ( -0.000 0.000 0.000) 0.000 3.737 ( -0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.902 ( -0.000 0.000 0.000) 0.000 4.324 ( -0.000 0.000 0.000) 0.000 4.467 ( -0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.645 ( -0.000 0.000 0.000) 0.000 6.674 ( -0.000 0.000 0.000) 0.000 6.699 ( -0.000 0.000 0.000) 0.000 7.024 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.103 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 =================== 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 3/15120 10.0 0.925 1.625 0.888 -0.000 0.000 0.000 3/15120 20.0 0.409 0.653 0.474 -0.000 0.000 0.000 3/15120 30.0 0.283 0.427 0.367 -0.000 0.000 0.000 3/15120 40.0 0.223 0.325 0.307 -0.000 0.000 0.000 3/15120 50.0 0.186 0.264 0.264 -0.000 0.000 0.000 3/15120 60.0 0.160 0.224 0.231 -0.000 0.000 0.000 3/15120 70.0 0.140 0.195 0.205 -0.000 0.000 0.000 3/15120 80.0 0.124 0.172 0.184 -0.000 0.000 0.000 3/15120 90.0 0.112 0.155 0.167 -0.000 0.000 0.000 3/15120 100.0 0.102 0.141 0.153 -0.000 0.000 0.000 3/15120 110.0 0.093 0.130 0.141 -0.000 0.000 0.000 3/15120 120.0 0.086 0.120 0.130 -0.000 0.000 0.000 3/15120 130.0 0.080 0.112 0.121 -0.000 0.000 0.000 3/15120 140.0 0.074 0.105 0.114 -0.000 0.000 0.000 3/15120 150.0 0.070 0.099 0.107 -0.000 0.000 0.000 3/15120 160.0 0.066 0.093 0.101 -0.000 0.000 0.000 3/15120 170.0 0.062 0.088 0.095 -0.000 0.000 0.000 3/15120 180.0 0.059 0.084 0.090 -0.000 0.000 0.000 3/15120 190.0 0.056 0.080 0.086 -0.000 0.000 0.000 3/15120 200.0 0.053 0.076 0.082 -0.000 0.000 0.000 3/15120 210.0 0.051 0.073 0.078 -0.000 0.000 0.000 3/15120 220.0 0.048 0.070 0.075 -0.000 0.000 0.000 3/15120 230.0 0.046 0.067 0.072 -0.000 0.000 0.000 3/15120 240.0 0.044 0.065 0.069 -0.000 0.000 0.000 3/15120 250.0 0.043 0.063 0.066 -0.000 0.000 0.000 3/15120 260.0 0.041 0.060 0.064 -0.000 0.000 0.000 3/15120 270.0 0.040 0.058 0.062 -0.000 0.000 0.000 3/15120 280.0 0.038 0.057 0.060 -0.000 0.000 0.000 3/15120 290.0 0.037 0.055 0.058 -0.000 0.000 0.000 3/15120 300.0 0.036 0.053 0.056 -0.000 0.000 0.000 3/15120 310.0 0.035 0.052 0.054 -0.000 0.000 0.000 3/15120 320.0 0.034 0.050 0.053 -0.000 0.000 0.000 3/15120 330.0 0.033 0.049 0.051 -0.000 0.000 0.000 3/15120 340.0 0.032 0.048 0.050 -0.000 0.000 0.000 3/15120 350.0 0.031 0.046 0.048 -0.000 0.000 0.000 3/15120 360.0 0.030 0.045 0.047 -0.000 0.000 0.000 3/15120 370.0 0.029 0.044 0.046 -0.000 0.000 0.000 3/15120 380.0 0.028 0.043 0.045 -0.000 0.000 0.000 3/15120 390.0 0.028 0.042 0.043 -0.000 0.000 0.000 3/15120 400.0 0.027 0.041 0.042 -0.000 0.000 0.000 3/15120 410.0 0.026 0.040 0.041 -0.000 0.000 0.000 3/15120 420.0 0.026 0.039 0.040 -0.000 0.000 0.000 3/15120 430.0 0.025 0.039 0.040 -0.000 0.000 0.000 3/15120 440.0 0.025 0.038 0.039 -0.000 0.000 0.000 3/15120 450.0 0.024 0.037 0.038 -0.000 0.000 0.000 3/15120 460.0 0.024 0.036 0.037 -0.000 0.000 0.000 3/15120 470.0 0.023 0.036 0.036 -0.000 0.000 0.000 3/15120 480.0 0.023 0.035 0.036 -0.000 0.000 0.000 3/15120 490.0 0.022 0.034 0.035 -0.000 0.000 0.000 3/15120 500.0 0.022 0.034 0.034 -0.000 0.000 0.000 3/15120 510.0 0.021 0.033 0.034 -0.000 0.000 0.000 3/15120 520.0 0.021 0.032 0.033 -0.000 0.000 0.000 3/15120 530.0 0.020 0.032 0.032 -0.000 0.000 0.000 3/15120 540.0 0.020 0.031 0.032 -0.000 0.000 0.000 3/15120 550.0 0.020 0.031 0.031 -0.000 0.000 0.000 3/15120 560.0 0.019 0.030 0.031 -0.000 0.000 0.000 3/15120 570.0 0.019 0.030 0.030 -0.000 0.000 0.000 3/15120 580.0 0.019 0.029 0.030 -0.000 0.000 0.000 3/15120 590.0 0.018 0.029 0.029 -0.000 0.000 0.000 3/15120 600.0 0.018 0.028 0.029 -0.000 0.000 0.000 3/15120 610.0 0.018 0.028 0.028 -0.000 0.000 0.000 3/15120 620.0 0.018 0.028 0.028 -0.000 0.000 0.000 3/15120 630.0 0.017 0.027 0.027 -0.000 0.000 0.000 3/15120 640.0 0.017 0.027 0.027 -0.000 0.000 0.000 3/15120 650.0 0.017 0.026 0.027 -0.000 0.000 0.000 3/15120 660.0 0.016 0.026 0.026 -0.000 0.000 0.000 3/15120 670.0 0.016 0.026 0.026 -0.000 0.000 0.000 3/15120 680.0 0.016 0.025 0.025 -0.000 0.000 0.000 3/15120 690.0 0.016 0.025 0.025 -0.000 0.000 0.000 3/15120 700.0 0.016 0.025 0.025 -0.000 0.000 0.000 3/15120 710.0 0.015 0.024 0.024 -0.000 0.000 0.000 3/15120 720.0 0.015 0.024 0.024 -0.000 0.000 0.000 3/15120 730.0 0.015 0.024 0.024 -0.000 0.000 0.000 3/15120 740.0 0.015 0.023 0.023 -0.000 0.000 0.000 3/15120 750.0 0.015 0.023 0.023 -0.000 0.000 0.000 3/15120 760.0 0.014 0.023 0.023 -0.000 0.000 0.000 3/15120 770.0 0.014 0.023 0.022 -0.000 0.000 0.000 3/15120 780.0 0.014 0.022 0.022 -0.000 0.000 0.000 3/15120 790.0 0.014 0.022 0.022 -0.000 0.000 0.000 3/15120 800.0 0.014 0.022 0.022 -0.000 0.000 0.000 3/15120 810.0 0.013 0.022 0.021 -0.000 0.000 0.000 3/15120 820.0 0.013 0.021 0.021 -0.000 0.000 0.000 3/15120 830.0 0.013 0.021 0.021 -0.000 0.000 0.000 3/15120 840.0 0.013 0.021 0.021 -0.000 0.000 0.000 3/15120 850.0 0.013 0.021 0.020 -0.000 0.000 0.000 3/15120 860.0 0.013 0.020 0.020 -0.000 0.000 0.000 3/15120 870.0 0.013 0.020 0.020 -0.000 0.000 0.000 3/15120 880.0 0.012 0.020 0.020 -0.000 0.000 0.000 3/15120 890.0 0.012 0.020 0.019 -0.000 0.000 0.000 3/15120 900.0 0.012 0.020 0.019 -0.000 0.000 0.000 3/15120 910.0 0.012 0.019 0.019 -0.000 0.000 0.000 3/15120 920.0 0.012 0.019 0.019 -0.000 0.000 0.000 3/15120 930.0 0.012 0.019 0.019 -0.000 0.000 0.000 3/15120 940.0 0.012 0.019 0.018 -0.000 0.000 0.000 3/15120 950.0 0.012 0.019 0.018 -0.000 0.000 0.000 3/15120 960.0 0.011 0.018 0.018 -0.000 0.000 0.000 3/15120 970.0 0.011 0.018 0.018 -0.000 0.000 0.000 3/15120 980.0 0.011 0.018 0.018 -0.000 0.000 0.000 3/15120 990.0 0.011 0.018 0.018 -0.000 0.000 0.000 3/15120 1000.0 0.011 0.018 0.017 -0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m1360.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:34:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|